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_G 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 0.000 176.597 176.600 -0.005 0.000 0.988 5 K CA 0.000 56.288 56.287 0.001 0.000 0.838 5 K CB 0.000 32.502 32.500 0.004 0.000 1.064 6 A N 2.255 125.070 122.820 -0.007 0.000 3.016 6 A HA 0.410 4.730 4.320 0.000 0.000 0.303 6 A C -0.970 176.608 177.584 -0.010 0.000 1.507 6 A CA -0.039 51.991 52.037 -0.012 0.000 1.196 6 A CB -0.074 18.918 19.000 -0.013 0.000 1.169 6 A HN 0.478 nan 8.150 nan 0.000 0.544 7 Q N 0.053 119.848 119.800 -0.008 0.000 2.421 7 Q HA 0.646 4.986 4.340 0.000 0.000 0.280 7 Q C -1.043 174.955 176.000 -0.004 0.000 1.085 7 Q CA -0.583 55.217 55.803 -0.006 0.000 0.807 7 Q CB 2.646 31.381 28.738 -0.005 0.000 1.405 7 Q HN 0.717 nan 8.270 nan 0.000 0.419 8 E N 1.223 121.420 120.200 -0.005 0.000 2.366 8 E HA 0.489 4.839 4.350 0.000 0.000 0.278 8 E C -1.599 174.987 176.600 -0.023 0.000 0.923 8 E CA -0.528 55.875 56.400 0.004 0.000 0.761 8 E CB 1.620 31.337 29.700 0.029 0.000 1.231 8 E HN 0.505 nan 8.360 nan 0.000 0.443 9 I N 4.760 125.312 120.570 -0.029 0.000 2.355 9 I HA 0.328 4.498 4.170 0.000 0.000 0.288 9 I C -0.603 175.422 176.117 -0.154 0.000 0.999 9 I CA -0.730 60.519 61.300 -0.085 0.000 1.163 9 I CB 1.004 38.956 38.000 -0.079 0.000 1.316 9 I HN 0.355 nan 8.210 nan 0.000 0.454 10 I N 7.473 127.914 120.570 -0.215 0.000 2.330 10 I HA 0.432 4.602 4.170 0.000 0.000 0.289 10 I C -0.295 175.652 176.117 -0.283 0.000 1.001 10 I CA -0.522 60.565 61.300 -0.355 0.000 1.193 10 I CB 1.090 38.879 38.000 -0.353 0.000 1.345 10 I HN 0.377 nan 8.210 nan 0.000 0.461 11 L N 5.119 126.171 121.223 -0.285 0.000 2.322 11 L HA 0.608 4.949 4.340 0.000 0.000 0.269 11 L C 0.190 176.965 176.870 -0.158 0.000 1.012 11 L CA -0.173 54.553 54.840 -0.190 0.000 0.815 11 L CB 2.093 44.068 42.059 -0.140 0.000 1.295 11 L HN 0.723 nan 8.230 nan 0.000 0.438 12 S N -0.281 115.370 115.700 -0.083 0.000 2.775 12 S HA 0.649 5.119 4.470 0.000 0.000 0.277 12 S C -0.696 173.909 174.600 0.008 0.000 1.156 12 S CA -0.880 57.302 58.200 -0.030 0.000 1.081 12 S CB 0.432 63.613 63.200 -0.032 0.000 1.054 12 S HN 0.559 nan 8.310 nan 0.000 0.482 13 c N 2.310 120.929 118.600 0.031 0.000 2.711 13 c HA 0.877 5.447 4.570 0.000 0.000 0.410 13 c C 0.056 174.176 174.090 0.049 0.000 1.553 13 c CA -0.785 55.565 56.329 0.035 0.000 1.759 13 c CB 0.626 43.150 42.510 0.024 0.000 2.077 13 c HN 0.937 nan 8.230 nan 0.000 0.483 14 E N -0.302 119.923 120.200 0.041 0.000 2.314 14 E HA 0.575 4.925 4.350 0.000 0.000 0.272 14 E C -1.388 175.234 176.600 0.036 0.000 0.884 14 E CA -0.255 56.174 56.400 0.049 0.000 0.753 14 E CB 1.458 31.185 29.700 0.045 0.000 1.213 14 E HN 0.420 nan 8.360 nan 0.000 0.432 15 I N 2.208 122.805 120.570 0.046 0.000 2.428 15 I HA 0.159 4.329 4.170 0.000 0.000 0.289 15 I C 0.826 176.966 176.117 0.039 0.000 1.019 15 I CA 0.038 61.357 61.300 0.033 0.000 1.351 15 I CB 0.701 38.729 38.000 0.047 0.000 1.412 15 I HN 0.575 nan 8.210 nan 0.000 0.513 16 N N 2.606 121.330 118.700 0.039 0.000 2.244 16 N HA 0.029 4.769 4.740 0.000 0.000 0.189 16 N C -0.430 175.104 175.510 0.039 0.000 1.047 16 N CA 0.534 53.605 53.050 0.034 0.000 0.870 16 N CB 0.203 38.706 38.487 0.025 0.000 1.041 16 N HN 0.723 nan 8.380 nan 0.000 0.448 17 S N -0.077 115.659 115.700 0.060 0.000 2.535 17 S HA 0.401 4.872 4.470 0.000 0.000 0.272 17 S C -1.300 173.351 174.600 0.085 0.000 1.149 17 S CA -0.906 57.330 58.200 0.059 0.000 0.888 17 S CB 1.646 64.867 63.200 0.034 0.000 1.110 17 S HN 0.004 nan 8.310 nan 0.000 0.463 18 I N 2.071 122.683 120.570 0.070 0.000 2.282 18 I HA 0.421 4.591 4.170 0.000 0.000 0.290 18 I C 0.278 176.432 176.117 0.062 0.000 1.090 18 I CA 0.100 61.440 61.300 0.067 0.000 1.231 18 I CB -0.350 37.691 38.000 0.069 0.000 1.434 18 I HN 0.787 nan 8.210 nan 0.000 0.487 19 E N 5.530 125.777 120.200 0.078 0.000 2.222 19 E HA 0.448 4.798 4.350 0.000 0.000 0.267 19 E C -0.401 176.231 176.600 0.054 0.000 0.884 19 E CA -0.887 55.552 56.400 0.064 0.000 0.764 19 E CB 2.496 32.237 29.700 0.069 0.000 1.169 19 E HN 0.415 nan 8.360 nan 0.000 0.413 20 R N 1.035 121.556 120.500 0.035 0.000 2.679 20 R HA 0.266 4.606 4.340 0.000 0.000 0.269 20 R C 0.667 176.980 176.300 0.022 0.000 1.076 20 R CA -0.067 56.047 56.100 0.024 0.000 1.160 20 R CB 0.634 30.945 30.300 0.018 0.000 1.054 20 R HN 0.597 nan 8.270 nan 0.000 0.507 21 G N -0.199 108.608 108.800 0.012 0.000 2.829 21 G HA2 0.016 3.976 3.960 0.000 0.000 0.173 21 G HA3 0.016 3.976 3.960 0.000 0.000 0.173 21 G C 0.795 175.698 174.900 0.006 0.000 1.476 21 G CA 0.073 45.178 45.100 0.008 0.000 1.072 21 G HN 0.597 nan 8.290 nan 0.000 0.577 22 S N -1.126 114.574 115.700 0.001 0.000 2.460 22 S HA 0.210 4.680 4.470 0.000 0.000 0.226 22 S C 0.985 175.584 174.600 -0.001 0.000 1.057 22 S CA -0.158 58.042 58.200 -0.000 0.000 0.948 22 S CB -0.404 62.795 63.200 -0.002 0.000 0.822 22 S HN 0.165 nan 8.310 nan 0.000 0.512 23 L N 2.736 123.957 121.223 -0.003 0.000 2.461 23 L HA 0.255 4.595 4.340 0.000 0.000 0.272 23 L C 0.604 177.473 176.870 -0.001 0.000 1.197 23 L CA 0.195 55.033 54.840 -0.003 0.000 0.836 23 L CB 0.300 42.355 42.059 -0.006 0.000 1.105 23 L HN 0.141 nan 8.230 nan 0.000 0.477 24 K N 2.368 122.768 120.400 0.000 0.000 2.219 24 K HA 0.123 4.443 4.320 0.000 0.000 0.258 24 K C 0.359 176.960 176.600 0.002 0.000 1.008 24 K CA -0.333 55.955 56.287 0.002 0.000 0.928 24 K CB 0.214 32.715 32.500 0.003 0.000 0.983 24 K HN 0.615 nan 8.250 nan 0.000 0.484 25 N N 0.181 118.884 118.700 0.004 0.000 2.741 25 N HA -0.203 4.537 4.740 0.000 0.000 0.251 25 N C -1.082 174.429 175.510 0.002 0.000 1.112 25 N CA 0.730 53.783 53.050 0.004 0.000 0.750 25 N CB -0.761 37.729 38.487 0.005 0.000 1.119 25 N HN 0.391 nan 8.380 nan 0.000 0.561 26 L N 0.602 121.826 121.223 0.002 0.000 2.372 26 L HA 0.442 4.782 4.340 0.000 0.000 0.274 26 L C -0.690 176.181 176.870 0.002 0.000 0.988 26 L CA -0.074 54.765 54.840 -0.001 0.000 0.833 26 L CB 1.859 43.915 42.059 -0.005 0.000 1.236 26 L HN -0.075 nan 8.230 nan 0.000 0.410 27 S N 5.737 121.438 115.700 0.002 0.000 2.500 27 S HA 0.640 5.110 4.470 0.000 0.000 0.301 27 S C -0.286 174.314 174.600 0.000 0.000 1.092 27 S CA -0.587 57.618 58.200 0.009 0.000 1.030 27 S CB 1.953 65.165 63.200 0.020 0.000 1.031 27 S HN 0.412 nan 8.310 nan 0.000 0.483 28 I N 3.342 123.908 120.570 -0.007 0.000 2.342 28 I HA 0.334 4.504 4.170 0.000 0.000 0.291 28 I C -0.259 175.807 176.117 -0.085 0.000 1.010 28 I CA -0.291 60.967 61.300 -0.070 0.000 1.308 28 I CB 0.723 38.655 38.000 -0.114 0.000 1.400 28 I HN 0.571 nan 8.210 nan 0.000 0.488 29 I N 6.141 126.633 120.570 -0.132 0.000 2.287 29 I HA 0.151 4.322 4.170 0.000 0.000 0.290 29 I C 0.285 176.207 176.117 -0.324 0.000 1.069 29 I CA -0.349 60.863 61.300 -0.147 0.000 1.237 29 I CB 0.128 38.082 38.000 -0.076 0.000 1.418 29 I HN 0.382 nan 8.210 nan 0.000 0.481 30 H N 8.061 127.056 119.070 -0.125 0.000 2.668 30 H HA 0.441 4.997 4.556 0.000 0.000 0.303 30 H C -0.444 174.807 175.328 -0.129 0.000 1.074 30 H CA 0.012 55.982 56.048 -0.130 0.000 1.406 30 H CB 1.266 30.984 29.762 -0.074 0.000 1.442 30 H HN 0.433 nan 8.280 nan 0.000 0.482 31 M N 2.657 122.224 119.600 -0.055 0.000 2.085 31 M HA 0.142 4.622 4.480 0.000 0.000 0.309 31 M C -0.049 176.248 176.300 -0.005 0.000 0.947 31 M CA -0.811 54.456 55.300 -0.056 0.000 0.918 31 M CB 1.563 34.078 32.600 -0.141 0.000 1.504 31 M HN 0.416 nan 8.290 nan 0.000 0.420 32 S N 1.569 117.278 115.700 0.016 0.000 2.448 32 S HA 0.430 4.900 4.470 0.000 0.000 0.279 32 S C -0.236 174.382 174.600 0.031 0.000 1.195 32 S CA -0.775 57.438 58.200 0.022 0.000 1.051 32 S CB 0.828 64.037 63.200 0.015 0.000 0.948 32 S HN 0.795 nan 8.310 nan 0.000 0.493 33 c N 2.736 121.366 118.600 0.050 0.000 2.656 33 c HA 0.491 5.061 4.570 0.000 0.000 0.404 33 c C 0.172 174.317 174.090 0.091 0.000 1.423 33 c CA -0.900 55.473 56.329 0.072 0.000 1.784 33 c CB 0.818 43.390 42.510 0.103 0.000 2.093 33 c HN 0.932 nan 8.230 nan 0.000 0.492 34 N N 2.612 121.377 118.700 0.110 0.000 2.421 34 N HA 0.117 4.857 4.740 0.000 0.000 0.260 34 N C -0.071 175.574 175.510 0.226 0.000 1.173 34 N CA 0.707 53.830 53.050 0.121 0.000 0.960 34 N CB 0.087 38.626 38.487 0.087 0.000 1.273 34 N HN 0.560 nan 8.380 nan 0.000 0.497 35 D N 0.664 121.138 120.400 0.123 0.000 3.059 35 D HA -0.247 4.393 4.640 0.000 0.000 0.213 35 D C -0.710 175.459 176.300 -0.217 0.000 1.144 35 D CA 1.253 55.252 54.000 -0.002 0.000 0.975 35 D CB -1.125 39.683 40.800 0.013 0.000 1.125 35 D HN 0.441 nan 8.370 nan 0.000 0.412 36 F N 0.753 120.705 119.950 0.003 0.000 2.794 36 F HA 0.240 4.767 4.527 0.000 0.000 0.353 36 F C 0.177 175.973 175.800 -0.007 0.000 1.371 36 F CA -0.953 57.048 58.000 0.002 0.000 1.173 36 F CB 0.582 39.582 39.000 0.000 0.000 1.693 36 F HN -0.365 nan 8.300 nan 0.000 0.606 37 N N 2.935 121.679 118.700 0.073 0.000 2.452 37 N HA 0.317 5.057 4.740 0.000 0.000 0.266 37 N C -0.057 175.478 175.510 0.042 0.000 1.209 37 N CA 0.383 53.462 53.050 0.049 0.000 0.929 37 N CB 0.867 39.369 38.487 0.026 0.000 1.063 37 N HN 0.411 nan 8.380 nan 0.000 0.472 38 I N 0.225 120.788 120.570 -0.012 0.000 2.982 38 I HA 0.502 4.673 4.170 0.000 0.000 0.312 38 I C 0.058 176.032 176.117 -0.239 0.000 1.041 38 I CA -0.806 60.434 61.300 -0.101 0.000 1.053 38 I CB 1.668 39.576 38.000 -0.153 0.000 1.248 38 I HN 0.416 nan 8.210 nan 0.000 0.471 39 S N 1.387 116.874 115.700 -0.355 0.000 2.542 39 S HA 0.604 5.074 4.470 0.000 0.000 0.276 39 S C -1.083 173.306 174.600 -0.351 0.000 1.148 39 S CA -0.912 56.961 58.200 -0.545 0.000 0.886 39 S CB 0.880 63.660 63.200 -0.700 0.000 1.109 39 S HN 0.366 nan 8.310 nan 0.000 0.458 40 F N 0.644 120.578 119.950 -0.027 0.000 2.483 40 F HA 0.584 5.111 4.527 0.000 0.000 0.329 40 F C 0.009 175.773 175.800 -0.061 0.000 1.064 40 F CA -0.913 57.161 58.000 0.123 0.000 0.986 40 F CB 1.014 40.112 39.000 0.163 0.000 1.218 40 F HN 0.412 nan 8.300 nan 0.000 0.484 41 D N 2.033 122.510 120.400 0.129 0.000 2.232 41 D HA 0.445 5.085 4.640 0.000 0.000 0.242 41 D C -0.528 175.798 176.300 0.043 0.000 1.093 41 D CA 0.038 54.045 54.000 0.011 0.000 0.845 41 D CB 1.432 42.179 40.800 -0.090 0.000 1.124 41 D HN 0.148 nan 8.370 nan 0.000 0.467 42 I N 3.038 123.602 120.570 -0.009 0.000 2.582 42 I HA 0.309 4.479 4.170 0.000 0.000 0.292 42 I C -0.341 175.752 176.117 -0.040 0.000 1.066 42 I CA -0.684 60.568 61.300 -0.079 0.000 1.053 42 I CB 1.862 39.784 38.000 -0.129 0.000 1.241 42 I HN 0.162 nan 8.210 nan 0.000 0.421 43 I N 4.595 125.144 120.570 -0.036 0.000 2.577 43 I HA 0.207 4.377 4.170 0.000 0.000 0.300 43 I C 1.072 177.181 176.117 -0.013 0.000 0.990 43 I CA -0.256 61.039 61.300 -0.009 0.000 1.283 43 I CB 0.876 38.883 38.000 0.012 0.000 1.411 43 I HN 0.468 nan 8.210 nan 0.000 0.515 44 D N 2.071 122.470 120.400 -0.002 0.000 2.123 44 D HA -0.126 4.514 4.640 0.000 0.000 0.200 44 D C 2.024 178.325 176.300 0.001 0.000 0.976 44 D CA 1.463 55.463 54.000 0.001 0.000 0.831 44 D CB -0.025 40.778 40.800 0.005 0.000 0.974 44 D HN 0.626 nan 8.370 nan 0.000 0.469 45 S N 0.587 116.290 115.700 0.006 0.000 2.419 45 S HA -0.092 4.378 4.470 0.000 0.000 0.233 45 S C 1.863 176.469 174.600 0.010 0.000 1.016 45 S CA 0.352 58.557 58.200 0.008 0.000 0.974 45 S CB -0.189 63.019 63.200 0.013 0.000 0.786 45 S HN 0.114 nan 8.310 nan 0.000 0.492 46 I N 2.159 122.737 120.570 0.013 0.000 3.001 46 I HA 0.090 4.260 4.170 0.000 0.000 0.268 46 I C 0.545 176.657 176.117 -0.008 0.000 1.267 46 I CA 0.296 61.608 61.300 0.021 0.000 1.472 46 I CB -2.389 35.628 38.000 0.028 0.000 1.089 46 I HN 0.412 nan 8.210 nan 0.000 0.468 47 N N -0.380 118.309 118.700 -0.018 0.000 5.071 47 N HA -0.175 4.566 4.740 0.000 0.000 0.359 47 N C -0.261 175.236 175.510 -0.021 0.000 1.477 47 N CA 0.517 53.549 53.050 -0.030 0.000 2.762 47 N CB -0.050 38.402 38.487 -0.058 0.000 0.485 47 N HN 0.099 nan 8.380 nan 0.000 0.771 48 I N -0.656 119.926 120.570 0.022 0.000 4.126 48 I HA 0.601 4.771 4.170 0.000 0.000 0.245 48 I C 0.142 176.377 176.117 0.198 0.000 1.367 48 I CA -0.650 60.744 61.300 0.156 0.000 1.178 48 I CB 0.361 38.440 38.000 0.130 0.000 1.495 48 I HN 0.248 nan 8.210 nan 0.000 0.561 49 F N -0.609 119.348 119.950 0.013 0.000 2.840 49 F HA 0.515 5.043 4.527 0.000 0.000 0.382 49 F C 0.663 176.488 175.800 0.043 0.000 1.304 49 F CA -0.640 57.387 58.000 0.045 0.000 1.120 49 F CB 0.436 39.489 39.000 0.088 0.000 1.607 49 F HN 0.268 nan 8.300 nan 0.000 0.482 50 S N -0.887 114.982 115.700 0.281 0.000 2.745 50 S HA 0.263 4.733 4.470 0.000 0.000 0.292 50 S C 0.659 175.348 174.600 0.149 0.000 1.133 50 S CA -0.393 57.904 58.200 0.162 0.000 0.998 50 S CB 1.442 64.715 63.200 0.120 0.000 1.087 50 S HN 0.545 nan 8.310 nan 0.000 0.551 51 Q N 0.388 120.248 119.800 0.100 0.000 2.050 51 Q HA 0.024 4.364 4.340 0.000 0.000 0.202 51 Q C 0.076 176.120 176.000 0.075 0.000 0.980 51 Q CA 1.215 57.066 55.803 0.079 0.000 0.840 51 Q CB 0.058 28.831 28.738 0.058 0.000 0.898 51 Q HN 0.436 nan 8.270 nan 0.000 0.424 52 K N 0.527 120.973 120.400 0.075 0.000 2.545 52 K HA 0.293 4.613 4.320 0.000 0.000 0.252 52 K C -1.744 174.907 176.600 0.085 0.000 0.948 52 K CA -0.070 56.259 56.287 0.070 0.000 0.827 52 K CB 1.497 34.028 32.500 0.051 0.000 1.128 52 K HN -0.084 nan 8.250 nan 0.000 0.429 53 E N 3.230 123.490 120.200 0.101 0.000 2.354 53 E HA 0.175 4.525 4.350 0.000 0.000 0.283 53 E C -1.524 175.151 176.600 0.124 0.000 0.938 53 E CA -0.704 55.769 56.400 0.122 0.000 0.777 53 E CB 1.562 31.366 29.700 0.173 0.000 1.222 53 E HN 0.344 nan 8.360 nan 0.000 0.423 54 K N 1.808 122.274 120.400 0.111 0.000 2.379 54 K HA 0.371 4.692 4.320 0.000 0.000 0.284 54 K C -0.960 175.728 176.600 0.147 0.000 1.044 54 K CA -0.105 56.246 56.287 0.106 0.000 0.974 54 K CB 1.403 33.952 32.500 0.082 0.000 0.962 54 K HN 0.222 nan 8.250 nan 0.000 0.474 55 V N 3.289 123.294 119.914 0.151 0.000 3.048 55 V HA 0.327 4.447 4.120 0.000 0.000 0.303 55 V C -1.534 174.662 176.094 0.171 0.000 1.214 55 V CA -0.900 61.529 62.300 0.215 0.000 0.984 55 V CB 2.240 34.236 31.823 0.290 0.000 1.054 55 V HN 0.683 nan 8.190 nan 0.000 0.430 56 K N 3.167 123.699 120.400 0.220 0.000 2.156 56 K HA 0.847 5.167 4.320 0.000 0.000 0.254 56 K C -0.696 176.008 176.600 0.174 0.000 0.950 56 K CA -0.420 55.931 56.287 0.107 0.000 0.849 56 K CB 2.036 34.559 32.500 0.039 0.000 1.100 56 K HN 0.852 nan 8.250 nan 0.000 0.434 57 A N 3.452 126.264 122.820 -0.013 0.000 2.360 57 A HA 0.469 4.790 4.320 0.000 0.000 0.309 57 A C -1.187 176.368 177.584 -0.049 0.000 1.311 57 A CA -0.632 51.455 52.037 0.082 0.000 0.805 57 A CB -0.144 18.904 19.000 0.078 0.000 1.144 57 A HN 0.540 nan 8.150 nan 0.000 0.486 58 F N 2.120 122.098 119.950 0.046 0.000 2.411 58 F HA 0.545 5.072 4.527 0.000 0.000 0.355 58 F C 0.042 175.834 175.800 -0.012 0.000 1.117 58 F CA -0.454 57.550 58.000 0.006 0.000 1.139 58 F CB 1.231 40.239 39.000 0.013 0.000 1.120 58 F HN 0.333 nan 8.300 nan 0.000 0.493 59 I N 2.906 123.541 120.570 0.109 0.000 2.521 59 I HA 0.328 4.498 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 0.063 61.402 61.300 0.065 0.000 1.117 59 I CB 1.492 39.501 38.000 0.014 0.000 1.217 59 I HN 0.494 nan 8.210 nan 0.000 0.469 60 S N 3.904 119.660 115.700 0.094 0.000 2.661 60 S HA 0.577 5.047 4.470 0.000 0.000 0.285 60 S C -0.304 174.365 174.600 0.116 0.000 1.138 60 S CA -0.790 57.452 58.200 0.070 0.000 0.855 60 S CB 1.485 64.707 63.200 0.037 0.000 1.136 60 S HN 0.526 nan 8.310 nan 0.000 0.484 61 K N 1.955 122.399 120.400 0.073 0.000 3.101 61 K HA 0.367 4.687 4.320 0.000 0.000 0.229 61 K C -0.007 176.600 176.600 0.013 0.000 1.232 61 K CA -0.086 56.261 56.287 0.100 0.000 1.210 61 K CB -0.261 32.277 32.500 0.064 0.000 1.284 61 K HN 0.486 nan 8.250 nan 0.000 0.448 62 N N 0.160 118.795 118.700 -0.107 0.000 1.938 62 N HA 0.068 4.808 4.740 0.000 0.000 0.225 62 N C -0.123 175.103 175.510 -0.473 0.000 1.400 62 N CA -0.117 52.798 53.050 -0.226 0.000 0.772 62 N CB 0.627 39.041 38.487 -0.122 0.000 1.124 62 N HN 0.098 nan 8.380 nan 0.000 0.513 63 R N -0.491 119.540 120.500 -0.783 0.000 1.177 63 R HA -0.182 4.158 4.340 0.000 0.000 0.012 63 R C -0.449 175.600 176.300 -0.418 0.000 0.961 63 R CA 1.175 56.683 56.100 -0.987 0.000 1.988 63 R CB -1.160 28.581 30.300 -0.931 0.000 0.116 63 R HN 0.068 nan 8.270 nan 0.000 0.732 64 L N 0.750 121.804 121.223 -0.281 0.000 0.588 64 L HA -0.175 4.165 4.340 0.000 0.000 0.356 64 L C -0.198 176.624 176.870 -0.080 0.000 1.005 64 L CA 1.217 55.955 54.840 -0.170 0.000 1.223 64 L CB -0.215 41.732 42.059 -0.186 0.000 0.021 64 L HN 0.631 nan 8.230 nan 0.000 0.093 65 S N 3.493 119.182 115.700 -0.018 0.000 2.562 65 S HA 0.647 5.117 4.470 0.000 0.000 0.281 65 S C -0.427 174.308 174.600 0.224 0.000 1.333 65 S CA 0.351 58.617 58.200 0.110 0.000 1.052 65 S CB 1.120 64.318 63.200 -0.002 0.000 0.884 65 S HN 1.324 nan 8.310 nan 0.000 0.506 66 Y N -0.738 119.545 120.300 -0.029 0.000 2.698 66 Y HA 0.897 5.447 4.550 0.000 0.000 0.332 66 Y C -0.390 175.481 175.900 -0.048 0.000 1.119 66 Y CA -1.548 56.555 58.100 0.006 0.000 1.109 66 Y CB 0.409 38.781 38.460 -0.147 0.000 1.308 66 Y HN 0.652 nan 8.280 nan 0.000 0.499 67 T N 0.402 114.873 114.554 -0.138 0.000 2.896 67 T HA 0.223 4.573 4.350 0.000 0.000 0.297 67 T C 0.282 174.889 174.700 -0.154 0.000 1.108 67 T CA -0.947 61.032 62.100 -0.202 0.000 1.004 67 T CB 1.326 70.137 68.868 -0.096 0.000 1.159 67 T HN 0.653 nan 8.240 nan 0.000 0.499 68 N N 1.294 119.906 118.700 -0.145 0.000 2.405 68 N HA -0.124 4.616 4.740 0.000 0.000 0.189 68 N C 0.481 175.955 175.510 -0.059 0.000 1.021 68 N CA 0.983 53.984 53.050 -0.080 0.000 0.891 68 N CB -0.136 38.307 38.487 -0.073 0.000 0.955 68 N HN 0.557 nan 8.380 nan 0.000 0.443 69 D N 0.634 120.991 120.400 -0.071 0.000 2.325 69 D HA 0.070 4.711 4.640 0.000 0.000 0.234 69 D C 0.012 176.258 176.300 -0.090 0.000 1.122 69 D CA 0.434 54.393 54.000 -0.069 0.000 0.850 69 D CB 0.214 40.984 40.800 -0.050 0.000 0.921 69 D HN 0.282 nan 8.370 nan 0.000 0.513 70 D N -0.326 120.020 120.400 -0.090 0.000 2.758 70 D HA 0.288 4.929 4.640 0.000 0.000 0.279 70 D C -0.857 175.465 176.300 0.036 0.000 1.111 70 D CA -0.665 53.271 54.000 -0.106 0.000 1.109 70 D CB 1.428 42.028 40.800 -0.333 0.000 1.428 70 D HN -0.147 nan 8.370 nan 0.000 0.586 71 F N 1.535 121.441 119.950 -0.073 0.000 2.577 71 F HA 0.468 4.995 4.527 0.000 0.000 0.344 71 F C -1.455 174.293 175.800 -0.086 0.000 1.145 71 F CA -0.757 57.229 58.000 -0.023 0.000 0.996 71 F CB 0.486 39.552 39.000 0.109 0.000 1.248 71 F HN 0.262 nan 8.300 nan 0.000 0.447 72 C N 2.974 121.913 119.300 -0.602 0.000 2.889 72 C HA 1.058 5.518 4.460 0.000 0.000 0.307 72 C C 0.366 175.032 174.990 -0.539 0.000 1.251 72 C CA -0.382 58.266 59.018 -0.617 0.000 1.593 72 C CB 1.281 28.746 27.740 -0.459 0.000 2.104 72 C HN 1.178 nan 8.230 nan 0.000 0.476 73 G N -0.246 108.307 108.800 -0.412 0.000 2.489 73 G HA2 0.727 4.687 3.960 0.000 0.000 0.305 73 G HA3 0.727 4.687 3.960 0.000 0.000 0.305 73 G C -1.835 172.980 174.900 -0.142 0.000 1.311 73 G CA -0.519 44.452 45.100 -0.215 0.000 0.813 73 G HN 1.192 nan 8.290 nan 0.000 0.480 74 H N -2.633 116.226 119.070 -0.352 0.000 3.038 74 H HA 0.816 5.372 4.556 0.000 0.000 0.362 74 H C 0.021 175.117 175.328 -0.388 0.000 1.167 74 H CA -0.342 55.354 56.048 -0.588 0.000 1.197 74 H CB 1.808 30.806 29.762 -1.274 0.000 1.840 74 H HN 1.348 nan 8.280 nan 0.000 0.540 75 G N 0.845 109.385 108.800 -0.433 0.000 2.793 75 G HA2 0.425 4.385 3.960 0.000 0.000 0.248 75 G HA3 0.425 4.385 3.960 0.000 0.000 0.248 75 G C -1.846 172.780 174.900 -0.455 0.000 1.198 75 G CA -0.825 44.096 45.100 -0.299 0.000 0.865 75 G HN 0.522 nan 8.290 nan 0.000 0.534 76 Y N -1.591 118.692 120.300 -0.027 0.000 2.965 76 Y HA 0.786 5.336 4.550 0.000 0.000 0.310 76 Y C -0.337 175.582 175.900 0.031 0.000 1.480 76 Y CA -0.884 57.214 58.100 -0.003 0.000 1.094 76 Y CB 1.946 40.399 38.460 -0.011 0.000 1.377 76 Y HN 0.365 nan 8.280 nan 0.000 0.514 77 I N 1.048 121.746 120.570 0.213 0.000 2.656 77 I HA 0.592 4.762 4.170 0.000 0.000 0.292 77 I C -1.640 174.536 176.117 0.099 0.000 1.144 77 I CA -0.798 60.582 61.300 0.133 0.000 1.038 77 I CB 2.323 40.387 38.000 0.107 0.000 1.244 77 I HN 0.172 nan 8.210 nan 0.000 0.420 78 V N 3.350 123.311 119.914 0.078 0.000 2.932 78 V HA 0.652 4.772 4.120 0.000 0.000 0.307 78 V C -0.419 175.703 176.094 0.047 0.000 1.147 78 V CA -0.490 61.842 62.300 0.053 0.000 0.951 78 V CB 2.163 34.007 31.823 0.036 0.000 1.031 78 V HN 0.801 nan 8.190 nan 0.000 0.426 79 T N 2.181 116.757 114.554 0.038 0.000 2.888 79 T HA 0.721 5.071 4.350 0.000 0.000 0.288 79 T C 0.220 174.930 174.700 0.016 0.000 1.063 79 T CA -0.030 62.089 62.100 0.032 0.000 1.010 79 T CB 2.700 71.591 68.868 0.038 0.000 1.214 79 T HN 0.991 nan 8.240 nan 0.000 0.533 80 E N -0.567 119.636 120.200 0.006 0.000 3.182 80 E HA 0.168 4.518 4.350 0.000 0.000 0.283 80 E C 0.237 176.823 176.600 -0.023 0.000 1.167 80 E CA -0.239 56.156 56.400 -0.007 0.000 2.016 80 E CB 0.027 29.722 29.700 -0.008 0.000 2.094 80 E HN 0.249 nan 8.360 nan 0.000 1.000 81 L N 1.172 122.378 121.223 -0.028 0.000 3.086 81 L HA 0.410 4.750 4.340 0.000 0.000 0.274 81 L C -0.516 176.326 176.870 -0.046 0.000 1.184 81 L CA 0.279 55.089 54.840 -0.050 0.000 1.002 81 L CB 0.856 42.881 42.059 -0.056 0.000 1.383 81 L HN 0.270 nan 8.230 nan 0.000 0.582 82 K N -2.613 117.775 120.400 -0.020 0.000 2.597 82 K HA 0.322 4.642 4.320 0.000 0.000 0.282 82 K C -1.413 175.200 176.600 0.021 0.000 0.975 82 K CA -0.871 55.412 56.287 -0.006 0.000 0.867 82 K CB 1.619 34.113 32.500 -0.011 0.000 1.465 82 K HN -0.325 nan 8.250 nan 0.000 0.417 83 D N 0.961 121.389 120.400 0.047 0.000 2.377 83 D HA 0.279 4.919 4.640 0.000 0.000 0.245 83 D C -0.867 175.475 176.300 0.069 0.000 1.196 83 D CA 0.314 54.354 54.000 0.066 0.000 0.962 83 D CB 1.349 42.206 40.800 0.095 0.000 1.127 83 D HN 0.622 nan 8.370 nan 0.000 0.471 84 S N -0.311 115.435 115.700 0.077 0.000 2.614 84 S HA 0.340 4.810 4.470 0.000 0.000 0.259 84 S C -0.645 174.018 174.600 0.105 0.000 1.118 84 S CA -0.955 57.295 58.200 0.082 0.000 1.065 84 S CB 0.603 63.828 63.200 0.040 0.000 1.121 84 S HN 0.323 nan 8.310 nan 0.000 0.458 85 S N 1.848 117.653 115.700 0.175 0.000 2.608 85 S HA 0.838 5.308 4.470 0.000 0.000 0.291 85 S C -0.269 174.477 174.600 0.243 0.000 1.146 85 S CA -0.491 57.836 58.200 0.212 0.000 1.043 85 S CB 1.769 65.107 63.200 0.230 0.000 1.037 85 S HN 1.352 nan 8.310 nan 0.000 0.520 86 S N 1.919 117.736 115.700 0.195 0.000 2.605 86 S HA 0.427 4.898 4.470 0.000 0.000 0.308 86 S C -1.259 173.445 174.600 0.175 0.000 1.113 86 S CA -0.814 57.462 58.200 0.127 0.000 1.049 86 S CB 0.153 63.381 63.200 0.047 0.000 1.001 86 S HN 0.715 nan 8.310 nan 0.000 0.480 87 N N 4.685 123.532 118.700 0.246 0.000 2.508 87 N HA 0.224 4.964 4.740 0.000 0.000 0.253 87 N C -0.254 175.271 175.510 0.024 0.000 1.145 87 N CA 0.097 53.214 53.050 0.112 0.000 0.973 87 N CB -0.363 38.247 38.487 0.206 0.000 1.305 87 N HN 0.634 nan 8.380 nan 0.000 0.506 88 N N 1.656 120.355 118.700 -0.001 0.000 2.702 88 N HA -0.268 4.472 4.740 0.000 0.000 0.261 88 N C 0.997 176.503 175.510 -0.007 0.000 0.965 88 N CA 1.335 54.379 53.050 -0.010 0.000 0.795 88 N CB -0.613 37.844 38.487 -0.050 0.000 0.909 88 N HN 0.840 nan 8.380 nan 0.000 0.546 89 G N -0.565 108.231 108.800 -0.007 0.000 2.906 89 G HA2 -0.240 3.720 3.960 0.000 0.000 0.196 89 G HA3 -0.240 3.720 3.960 0.000 0.000 0.196 89 G C -0.218 174.643 174.900 -0.066 0.000 2.215 89 G CA -0.227 44.858 45.100 -0.026 0.000 1.518 89 G HN 0.402 nan 8.290 nan 0.000 0.495 90 N N 2.246 120.900 118.700 -0.077 0.000 2.454 90 N HA 0.526 5.266 4.740 0.000 0.000 0.260 90 N C 0.270 175.462 175.510 -0.531 0.000 1.218 90 N CA 0.403 53.333 53.050 -0.200 0.000 0.904 90 N CB 0.531 38.973 38.487 -0.076 0.000 1.065 90 N HN 0.551 nan 8.380 nan 0.000 0.462 91 R N 1.543 121.716 120.500 -0.545 0.000 2.428 91 R HA 0.392 4.733 4.340 0.000 0.000 0.294 91 R C -0.829 175.025 176.300 -0.744 0.000 1.000 91 R CA -0.503 55.283 56.100 -0.523 0.000 0.960 91 R CB 0.800 30.971 30.300 -0.215 0.000 1.076 91 R HN 0.521 nan 8.270 nan 0.000 0.475 92 Y N 2.815 123.168 120.300 0.088 0.000 2.526 92 Y HA 0.318 4.868 4.550 0.000 0.000 0.328 92 Y C -0.205 175.721 175.900 0.044 0.000 0.995 92 Y CA -1.069 57.089 58.100 0.096 0.000 1.304 92 Y CB 0.703 39.264 38.460 0.169 0.000 1.096 92 Y HN 0.280 nan 8.280 nan 0.000 0.499 93 I N 2.795 123.422 120.570 0.095 0.000 2.471 93 I HA 0.161 4.332 4.170 0.000 0.000 0.286 93 I C 0.279 176.438 176.117 0.070 0.000 1.079 93 I CA 0.034 61.369 61.300 0.059 0.000 1.398 93 I CB 0.581 38.593 38.000 0.020 0.000 1.403 93 I HN 0.521 nan 8.210 nan 0.000 0.530 94 T N 7.632 122.236 114.554 0.085 0.000 2.963 94 T HA 0.535 4.885 4.350 0.000 0.000 0.343 94 T C 0.208 174.944 174.700 0.060 0.000 1.146 94 T CA -0.332 61.829 62.100 0.101 0.000 1.016 94 T CB 0.247 69.211 68.868 0.160 0.000 1.046 94 T HN 0.265 nan 8.240 nan 0.000 0.496 95 I N 3.589 124.176 120.570 0.028 0.000 2.395 95 I HA 0.460 4.631 4.170 0.000 0.000 0.289 95 I C -0.317 175.742 176.117 -0.096 0.000 1.023 95 I CA -0.568 60.719 61.300 -0.021 0.000 1.350 95 I CB 0.684 38.678 38.000 -0.009 0.000 1.409 95 I HN 0.392 nan 8.210 nan 0.000 0.507 96 I N 4.008 124.492 120.570 -0.144 0.000 2.533 96 I HA 0.237 4.407 4.170 0.000 0.000 0.290 96 I C 1.065 177.087 176.117 -0.158 0.000 1.056 96 I CA 0.028 61.178 61.300 -0.250 0.000 1.057 96 I CB 2.095 39.855 38.000 -0.400 0.000 1.240 96 I HN 0.541 nan 8.210 nan 0.000 0.423 97 S N 3.874 119.491 115.700 -0.139 0.000 2.374 97 S HA -0.042 4.428 4.470 0.000 0.000 0.227 97 S C 0.293 174.849 174.600 -0.074 0.000 1.037 97 S CA 1.289 59.438 58.200 -0.086 0.000 1.024 97 S CB -0.200 62.962 63.200 -0.064 0.000 0.861 97 S HN 0.502 nan 8.310 nan 0.000 0.456 98 L N -1.583 119.601 121.223 -0.065 0.000 2.700 98 L HA 0.423 4.763 4.340 0.000 0.000 0.255 98 L C -2.013 174.888 176.870 0.052 0.000 0.933 98 L CA -0.509 54.291 54.840 -0.066 0.000 0.920 98 L CB 0.726 42.769 42.059 -0.028 0.000 1.472 98 L HN 0.183 nan 8.230 nan 0.000 0.426 99 F N 2.284 122.201 119.950 -0.055 0.000 2.130 99 F HA 0.225 4.753 4.527 0.000 0.000 0.425 99 F C 0.657 176.424 175.800 -0.054 0.000 1.184 99 F CA 1.404 59.382 58.000 -0.038 0.000 1.394 99 F CB -0.938 38.049 39.000 -0.022 0.000 2.171 99 F HN 0.727 nan 8.300 nan 0.000 0.741 100 G N 1.548 110.413 108.800 0.108 0.000 2.663 100 G HA2 0.696 4.657 3.960 0.000 0.000 0.299 100 G HA3 0.696 4.657 3.960 0.000 0.000 0.299 100 G C -0.147 174.839 174.900 0.144 0.000 1.372 100 G CA -0.310 44.846 45.100 0.094 0.000 0.781 100 G HN 0.787 nan 8.290 nan 0.000 0.491 101 L N -2.120 119.239 121.223 0.226 0.000 3.159 101 L HA -0.188 4.152 4.340 0.000 0.000 0.370 101 L C 2.005 178.957 176.870 0.138 0.000 1.458 101 L CA 1.957 56.907 54.840 0.183 0.000 3.093 101 L CB -1.805 40.327 42.059 0.122 0.000 1.152 101 L HN 0.562 nan 8.230 nan 0.000 0.779 102 L N -0.253 121.043 121.223 0.122 0.000 2.645 102 L HA 0.074 4.414 4.340 0.000 0.000 0.235 102 L C 2.089 179.017 176.870 0.098 0.000 1.150 102 L CA 0.147 55.046 54.840 0.098 0.000 0.911 102 L CB 0.214 42.328 42.059 0.091 0.000 1.077 102 L HN 0.317 nan 8.230 nan 0.000 0.438 103 V N 0.330 120.317 119.914 0.121 0.000 2.323 103 V HA -0.136 3.984 4.120 0.000 0.000 0.244 103 V C 1.312 177.443 176.094 0.062 0.000 1.041 103 V CA 1.131 63.494 62.300 0.104 0.000 1.025 103 V CB -0.037 31.879 31.823 0.154 0.000 0.656 103 V HN 0.487 nan 8.190 nan 0.000 0.451 104 K N 0.889 121.318 120.400 0.049 0.000 2.130 104 K HA 0.388 4.708 4.320 0.000 0.000 0.268 104 K C -0.283 176.336 176.600 0.031 0.000 0.983 104 K CA -0.819 55.482 56.287 0.023 0.000 0.893 104 K CB 1.337 33.833 32.500 -0.007 0.000 1.066 104 K HN 0.116 nan 8.250 nan 0.000 0.450 105 I N 3.792 124.377 120.570 0.025 0.000 3.115 105 I HA -0.111 4.059 4.170 0.000 0.000 0.298 105 I C 0.434 176.571 176.117 0.034 0.000 1.162 105 I CA 0.545 61.863 61.300 0.029 0.000 1.648 105 I CB -1.427 36.587 38.000 0.023 0.000 1.551 105 I HN 0.647 nan 8.210 nan 0.000 0.764 106 I N 5.149 125.744 120.570 0.043 0.000 2.498 106 I HA 0.429 4.600 4.170 0.000 0.000 0.301 106 I C 0.299 176.446 176.117 0.049 0.000 0.984 106 I CA 0.260 61.588 61.300 0.048 0.000 1.204 106 I CB 1.909 39.944 38.000 0.059 0.000 1.362 106 I HN 0.537 nan 8.210 nan 0.000 0.471 107 S N 4.615 120.346 115.700 0.052 0.000 2.819 107 S HA 0.393 4.863 4.470 0.000 0.000 0.299 107 S C -0.464 174.178 174.600 0.070 0.000 1.192 107 S CA -0.630 57.603 58.200 0.056 0.000 0.847 107 S CB 1.419 64.651 63.200 0.053 0.000 1.224 107 S HN 0.644 nan 8.310 nan 0.000 0.537 108 N N 0.527 119.276 118.700 0.081 0.000 2.453 108 N HA 0.316 5.056 4.740 0.000 0.000 0.270 108 N C -0.527 175.087 175.510 0.173 0.000 1.195 108 N CA -0.137 52.980 53.050 0.112 0.000 0.902 108 N CB 0.265 38.804 38.487 0.085 0.000 1.186 108 N HN 0.251 nan 8.380 nan 0.000 0.510 109 K N 0.149 120.634 120.400 0.141 0.000 2.526 109 K HA 0.262 4.582 4.320 0.000 0.000 0.256 109 K C 0.128 176.752 176.600 0.039 0.000 1.035 109 K CA -0.728 55.649 56.287 0.151 0.000 1.011 109 K CB 1.015 33.567 32.500 0.086 0.000 1.343 109 K HN 0.088 nan 8.250 nan 0.000 0.510 110 E N 0.809 120.942 120.200 -0.110 0.000 2.354 110 E HA 0.108 4.458 4.350 0.000 0.000 0.269 110 E C -1.247 175.217 176.600 -0.227 0.000 1.036 110 E CA -0.233 55.897 56.400 -0.450 0.000 0.876 110 E CB 0.749 30.222 29.700 -0.377 0.000 1.009 110 E HN 0.528 nan 8.360 nan 0.000 0.416 111 S N 2.798 118.317 115.700 -0.302 0.000 2.536 111 S HA 0.445 4.915 4.470 0.000 0.000 0.271 111 S C -1.088 173.400 174.600 -0.187 0.000 1.134 111 S CA -0.910 57.224 58.200 -0.109 0.000 0.897 111 S CB 0.554 63.723 63.200 -0.052 0.000 1.094 111 S HN 0.327 nan 8.310 nan 0.000 0.473 112 F N 2.076 121.965 119.950 -0.101 0.000 2.350 112 F HA 0.451 4.978 4.527 0.000 0.000 0.365 112 F C 0.037 175.753 175.800 -0.140 0.000 1.122 112 F CA -0.845 57.082 58.000 -0.120 0.000 1.139 112 F CB 1.306 40.216 39.000 -0.150 0.000 1.220 112 F HN 0.598 nan 8.300 nan 0.000 0.499 113 L N 6.004 127.163 121.223 -0.107 0.000 2.312 113 L HA 0.321 4.661 4.340 0.000 0.000 0.287 113 L C -0.415 176.295 176.870 -0.267 0.000 1.091 113 L CA 0.209 54.931 54.840 -0.198 0.000 0.846 113 L CB -0.279 41.522 42.059 -0.431 0.000 1.219 113 L HN 0.425 nan 8.230 nan 0.000 0.439 114 K N 6.081 126.427 120.400 -0.091 0.000 2.562 114 K HA 0.321 4.641 4.320 0.000 0.000 0.206 114 K C -0.870 175.790 176.600 0.099 0.000 1.033 114 K CA -0.746 55.465 56.287 -0.126 0.000 1.029 114 K CB 0.875 33.313 32.500 -0.104 0.000 1.393 114 K HN 0.417 nan 8.250 nan 0.000 0.539 115 I N 2.576 123.144 120.570 -0.003 0.000 2.517 115 I HA -0.015 4.156 4.170 0.000 0.000 0.285 115 I C 0.204 176.497 176.117 0.293 0.000 1.106 115 I CA 0.093 61.562 61.300 0.282 0.000 1.402 115 I CB 0.011 38.188 38.000 0.294 0.000 1.399 115 I HN 0.323 nan 8.210 nan 0.000 0.535 116 H N 4.652 123.926 119.070 0.339 0.000 2.458 116 H HA 0.385 4.942 4.556 0.000 0.000 0.330 116 H C 0.007 175.530 175.328 0.325 0.000 1.111 116 H CA -0.485 55.718 56.048 0.259 0.000 1.245 116 H CB 0.911 30.785 29.762 0.187 0.000 1.456 116 H HN 0.555 nan 8.280 nan 0.000 0.488 117 Q N 0.000 119.998 119.800 0.329 0.000 2.315 117 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 117 Q CA 0.000 55.981 55.803 0.298 0.000 1.022 117 Q CB 0.000 28.798 28.738 0.100 0.000 1.108 117 Q HN 0.000 nan 8.270 nan 0.000 0.481