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 3djh_1_C DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.340 177.300 0.067 0.000 1.155 1 P CA 0.000 63.103 63.100 0.006 0.000 0.800 1 P CB 0.000 31.681 31.700 -0.032 0.000 0.726 2 M N 2.194 121.877 119.600 0.138 0.000 2.204 2 M HA 0.636 5.116 4.480 -0.000 0.000 0.293 2 M C -1.996 174.473 176.300 0.281 0.000 0.994 2 M CA -0.648 54.753 55.300 0.169 0.000 0.925 2 M CB 1.484 34.147 32.600 0.105 0.000 1.577 2 M HN 0.393 nan 8.290 nan 0.000 0.439 3 F N 7.047 127.041 119.950 0.073 0.000 2.467 3 F HA 0.670 5.197 4.527 -0.001 0.000 0.336 3 F C -1.486 174.358 175.800 0.073 0.000 1.123 3 F CA -0.936 57.099 58.000 0.058 0.000 0.964 3 F CB 1.001 39.998 39.000 -0.005 0.000 1.136 3 F HN 0.376 nan 8.300 nan 0.000 0.447 4 I N 7.315 127.529 120.570 -0.594 0.000 2.465 4 I HA 0.456 4.625 4.170 -0.000 0.000 0.291 4 I C -1.019 174.621 176.117 -0.796 0.000 1.014 4 I CA -0.988 59.998 61.300 -0.523 0.000 1.093 4 I CB 1.404 39.272 38.000 -0.219 0.000 1.267 4 I HN 0.248 nan 8.210 nan 0.000 0.431 5 V N 5.605 125.159 119.914 -0.599 0.000 2.444 5 V HA 0.427 4.546 4.120 -0.000 0.000 0.294 5 V C -0.029 175.934 176.094 -0.218 0.000 1.022 5 V CA -0.711 61.372 62.300 -0.362 0.000 0.850 5 V CB 1.911 33.638 31.823 -0.161 0.000 0.992 5 V HN 0.667 nan 8.190 nan 0.000 0.426 6 N N 2.292 120.902 118.700 -0.150 0.000 2.408 6 N HA 0.599 5.339 4.740 -0.000 0.000 0.280 6 N C -0.658 174.828 175.510 -0.041 0.000 1.002 6 N CA -0.044 52.947 53.050 -0.098 0.000 0.907 6 N CB 2.291 40.730 38.487 -0.081 0.000 1.161 6 N HN 0.754 nan 8.380 nan 0.000 0.488 7 T N 0.283 114.820 114.554 -0.029 0.000 2.894 7 T HA 0.182 4.532 4.350 -0.000 0.000 0.309 7 T C 0.509 175.202 174.700 -0.012 0.000 1.208 7 T CA -0.707 61.384 62.100 -0.014 0.000 1.016 7 T CB 0.712 69.573 68.868 -0.012 0.000 1.192 7 T HN 0.570 nan 8.240 nan 0.000 0.491 8 N N 2.232 120.926 118.700 -0.010 0.000 2.461 8 N HA 0.034 4.773 4.740 -0.000 0.000 0.188 8 N C 0.491 175.991 175.510 -0.017 0.000 1.134 8 N CA 0.064 53.109 53.050 -0.009 0.000 0.878 8 N CB -0.420 38.065 38.487 -0.003 0.000 0.972 8 N HN 0.328 nan 8.380 nan 0.000 0.456 9 V N 3.304 123.203 119.914 -0.026 0.000 2.673 9 V HA 0.095 4.215 4.120 -0.000 0.000 0.303 9 V C -1.764 174.314 176.094 -0.028 0.000 1.046 9 V CA -0.927 61.352 62.300 -0.035 0.000 1.126 9 V CB 0.558 32.348 31.823 -0.054 0.000 0.934 9 V HN 0.244 nan 8.190 nan 0.000 0.487 10 P HA 0.162 nan 4.420 nan 0.000 0.274 10 P C 0.379 177.667 177.300 -0.019 0.000 1.237 10 P CA -0.525 62.564 63.100 -0.018 0.000 0.793 10 P CB 0.853 32.543 31.700 -0.017 0.000 0.977 11 R N 3.188 123.683 120.500 -0.007 0.000 2.103 11 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 11 R C 2.043 178.338 176.300 -0.007 0.000 1.142 11 R CA 2.469 58.569 56.100 0.000 0.000 0.960 11 R CB -1.747 28.559 30.300 0.011 0.000 0.858 11 R HN 0.531 nan 8.270 nan 0.000 0.439 12 A N -0.856 121.958 122.820 -0.010 0.000 2.070 12 A HA -0.041 4.279 4.320 -0.000 0.000 0.220 12 A C 1.922 179.490 177.584 -0.027 0.000 1.159 12 A CA 1.650 53.679 52.037 -0.013 0.000 0.656 12 A CB -0.320 18.673 19.000 -0.011 0.000 0.800 12 A HN 0.409 nan 8.150 nan 0.000 0.453 13 S N -0.698 114.978 115.700 -0.041 0.000 2.575 13 S HA 0.166 4.636 4.470 -0.000 0.000 0.215 13 S C 0.346 174.882 174.600 -0.108 0.000 0.966 13 S CA -0.137 58.024 58.200 -0.065 0.000 0.911 13 S CB 0.075 63.236 63.200 -0.065 0.000 0.780 13 S HN 0.220 nan 8.310 nan 0.000 0.514 14 V N 5.360 125.217 119.914 -0.095 0.000 2.408 14 V HA 0.238 4.358 4.120 -0.000 0.000 0.267 14 V C -2.028 174.014 176.094 -0.087 0.000 1.047 14 V CA -1.939 60.274 62.300 -0.144 0.000 0.937 14 V CB 0.330 32.125 31.823 -0.048 0.000 0.999 14 V HN 0.189 nan 8.190 nan 0.000 0.472 15 P HA 0.203 nan 4.420 nan 0.000 0.275 15 P C -0.539 176.796 177.300 0.058 0.000 1.228 15 P CA -0.548 62.534 63.100 -0.029 0.000 0.786 15 P CB 0.654 32.330 31.700 -0.040 0.000 0.927 16 D N 0.831 121.263 120.400 0.053 0.000 2.525 16 D HA 0.237 4.877 4.640 -0.000 0.000 0.235 16 D C 1.644 178.004 176.300 0.100 0.000 1.137 16 D CA 1.914 55.957 54.000 0.072 0.000 0.868 16 D CB -0.153 40.676 40.800 0.047 0.000 1.180 16 D HN 0.714 nan 8.370 nan 0.000 0.465 17 G N 1.742 110.610 108.800 0.113 0.000 2.195 17 G HA2 -0.366 3.593 3.960 -0.000 0.000 0.246 17 G HA3 -0.366 3.593 3.960 -0.000 0.000 0.246 17 G C 0.923 175.921 174.900 0.163 0.000 0.984 17 G CA 0.212 45.378 45.100 0.111 0.000 0.633 17 G HN 0.466 nan 8.290 nan 0.000 0.525 18 F N 1.026 120.996 119.950 0.034 0.000 2.126 18 F HA 0.128 4.655 4.527 -0.000 0.000 0.299 18 F C 2.407 178.242 175.800 0.058 0.000 1.096 18 F CA 2.106 60.133 58.000 0.045 0.000 1.255 18 F CB -0.329 38.700 39.000 0.048 0.000 0.997 18 F HN 0.162 nan 8.300 nan 0.000 0.479 19 L N -0.416 120.814 121.223 0.012 0.000 2.083 19 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 19 L C 2.578 179.401 176.870 -0.077 0.000 1.083 19 L CA 1.783 56.578 54.840 -0.074 0.000 0.752 19 L CB -1.356 40.716 42.059 0.022 0.000 0.899 19 L HN 0.027 nan 8.230 nan 0.000 0.433 20 S N -1.111 114.573 115.700 -0.026 0.000 2.368 20 S HA -0.207 4.263 4.470 -0.000 0.000 0.224 20 S C 1.951 176.524 174.600 -0.045 0.000 1.029 20 S CA 1.176 59.363 58.200 -0.021 0.000 0.988 20 S CB -0.170 63.035 63.200 0.008 0.000 0.838 20 S HN 0.490 nan 8.310 nan 0.000 0.462 21 E N 1.034 121.204 120.200 -0.050 0.000 2.077 21 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 21 E C 1.966 178.488 176.600 -0.130 0.000 0.989 21 E CA 0.906 57.274 56.400 -0.054 0.000 0.800 21 E CB -0.159 29.552 29.700 0.019 0.000 0.746 21 E HN 0.409 nan 8.360 nan 0.000 0.452 22 L N 0.330 121.397 121.223 -0.260 0.000 2.012 22 L HA -0.202 4.137 4.340 -0.000 0.000 0.210 22 L C 2.691 179.469 176.870 -0.154 0.000 1.073 22 L CA 1.681 56.361 54.840 -0.267 0.000 0.748 22 L CB -0.663 41.197 42.059 -0.332 0.000 0.891 22 L HN 0.222 nan 8.230 nan 0.000 0.431 23 T N -0.889 113.604 114.554 -0.102 0.000 2.684 23 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 23 T C 1.890 176.557 174.700 -0.056 0.000 1.036 23 T CA 1.537 63.603 62.100 -0.058 0.000 1.148 23 T CB -0.239 68.610 68.868 -0.033 0.000 0.863 23 T HN 0.382 nan 8.240 nan 0.000 0.436 24 Q N 0.641 120.410 119.800 -0.051 0.000 2.061 24 Q HA -0.128 4.211 4.340 -0.000 0.000 0.204 24 Q C 2.633 178.607 176.000 -0.044 0.000 0.984 24 Q CA 1.393 57.174 55.803 -0.037 0.000 0.846 24 Q CB -0.167 28.556 28.738 -0.025 0.000 0.902 24 Q HN 0.599 nan 8.270 nan 0.000 0.421 25 Q N 0.060 119.822 119.800 -0.063 0.000 2.172 25 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 25 Q C 2.164 178.115 176.000 -0.082 0.000 0.964 25 Q CA 0.704 56.471 55.803 -0.061 0.000 0.855 25 Q CB 0.072 28.773 28.738 -0.062 0.000 0.918 25 Q HN 0.384 nan 8.270 nan 0.000 0.444 26 L N 0.227 121.375 121.223 -0.125 0.000 2.093 26 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 26 L C 2.522 179.331 176.870 -0.102 0.000 1.085 26 L CA 0.895 55.640 54.840 -0.158 0.000 0.755 26 L CB -0.555 41.387 42.059 -0.196 0.000 0.904 26 L HN 0.183 nan 8.230 nan 0.000 0.435 27 A N -0.282 122.500 122.820 -0.063 0.000 1.883 27 A HA -0.283 4.036 4.320 -0.000 0.000 0.217 27 A C 2.221 179.792 177.584 -0.022 0.000 1.186 27 A CA 1.823 53.840 52.037 -0.034 0.000 0.624 27 A CB -0.521 18.468 19.000 -0.017 0.000 0.822 27 A HN 0.485 nan 8.150 nan 0.000 0.444 28 Q N -0.835 118.954 119.800 -0.018 0.000 2.079 28 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 28 Q C 2.429 178.440 176.000 0.017 0.000 0.974 28 Q CA 1.361 57.163 55.803 -0.002 0.000 0.840 28 Q CB -0.360 28.376 28.738 -0.003 0.000 0.898 28 Q HN 0.688 nan 8.270 nan 0.000 0.430 29 A N 0.873 123.710 122.820 0.027 0.000 1.898 29 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 29 A C 2.276 179.977 177.584 0.194 0.000 1.181 29 A CA 1.806 53.914 52.037 0.118 0.000 0.620 29 A CB -0.789 18.308 19.000 0.162 0.000 0.819 29 A HN 0.502 nan 8.150 nan 0.000 0.442 30 T N -4.653 109.941 114.554 0.067 0.000 3.067 30 T HA 0.370 4.720 4.350 -0.000 0.000 0.257 30 T C 1.543 176.263 174.700 0.032 0.000 1.105 30 T CA 1.174 63.309 62.100 0.059 0.000 1.104 30 T CB 0.033 68.846 68.868 -0.092 0.000 0.925 30 T HN 1.690 nan 8.240 nan 0.000 0.498 31 G N 1.510 110.318 108.800 0.013 0.000 2.179 31 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 31 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 31 G C 0.138 175.026 174.900 -0.020 0.000 0.977 31 G CA 0.173 45.272 45.100 -0.003 0.000 0.641 31 G HN 0.610 nan 8.290 nan 0.000 0.533 32 K N 1.018 121.399 120.400 -0.032 0.000 2.202 32 K HA 0.397 4.717 4.320 -0.000 0.000 0.264 32 K C -2.418 174.191 176.600 0.014 0.000 1.010 32 K CA -1.664 54.598 56.287 -0.043 0.000 0.940 32 K CB 0.698 33.153 32.500 -0.075 0.000 0.983 32 K HN 0.067 nan 8.250 nan 0.000 0.475 33 P HA 0.068 nan 4.420 nan 0.000 0.268 33 P C -2.013 175.347 177.300 0.100 0.000 1.204 33 P CA -1.141 62.030 63.100 0.119 0.000 0.768 33 P CB 0.132 31.977 31.700 0.242 0.000 0.842 34 P HA -0.232 nan 4.420 nan 0.000 0.217 34 P C 1.487 178.779 177.300 -0.013 0.000 1.148 34 P CA 1.474 64.579 63.100 0.009 0.000 0.828 34 P CB -0.317 31.381 31.700 -0.002 0.000 0.783 35 Q N -1.482 118.284 119.800 -0.057 0.000 2.234 35 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 35 Q C 1.042 176.877 176.000 -0.276 0.000 0.980 35 Q CA 1.530 57.226 55.803 -0.179 0.000 0.869 35 Q CB -0.993 27.579 28.738 -0.276 0.000 0.912 35 Q HN 0.282 nan 8.270 nan 0.000 0.436 36 Y N 0.536 120.785 120.300 -0.085 0.000 2.466 36 Y HA 0.263 4.813 4.550 0.000 0.000 0.272 36 Y C 0.524 176.363 175.900 -0.102 0.000 1.169 36 Y CA -0.459 57.554 58.100 -0.144 0.000 1.285 36 Y CB 0.711 39.038 38.460 -0.222 0.000 1.078 36 Y HN 0.081 nan 8.280 nan 0.000 0.523 37 I N 1.229 121.830 120.570 0.051 0.000 2.352 37 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 37 I C 0.324 176.463 176.117 0.037 0.000 1.036 37 I CA -0.589 60.731 61.300 0.033 0.000 1.336 37 I CB 0.396 38.401 38.000 0.008 0.000 1.407 37 I HN -0.045 nan 8.210 nan 0.000 0.497 38 A N 7.265 130.120 122.820 0.058 0.000 2.337 38 A HA 0.803 5.122 4.320 -0.000 0.000 0.329 38 A C -0.403 177.242 177.584 0.102 0.000 1.146 38 A CA -0.492 51.585 52.037 0.067 0.000 0.800 38 A CB 1.663 20.704 19.000 0.068 0.000 1.220 38 A HN 0.593 nan 8.150 nan 0.000 0.472 39 V N 0.058 120.031 119.914 0.098 0.000 2.876 39 V HA 0.779 4.899 4.120 -0.000 0.000 0.312 39 V C -0.701 175.486 176.094 0.154 0.000 1.085 39 V CA -0.523 61.860 62.300 0.139 0.000 0.945 39 V CB 1.552 33.440 31.823 0.108 0.000 1.017 39 V HN 1.100 nan 8.190 nan 0.000 0.428 40 H N 1.875 120.942 119.070 -0.005 0.000 3.017 40 H HA 0.749 5.305 4.556 -0.001 0.000 0.340 40 H C -2.189 173.115 175.328 -0.041 0.000 1.014 40 H CA -0.580 55.456 56.048 -0.021 0.000 1.341 40 H CB 2.322 32.064 29.762 -0.033 0.000 1.739 40 H HN 0.719 nan 8.280 nan 0.000 0.506 41 V N 6.091 126.081 119.914 0.127 0.000 2.487 41 V HA 0.266 4.386 4.120 -0.000 0.000 0.298 41 V C -0.413 175.682 176.094 0.002 0.000 1.028 41 V CA -0.727 61.593 62.300 0.034 0.000 0.860 41 V CB 1.672 33.609 31.823 0.190 0.000 0.991 41 V HN 0.533 nan 8.190 nan 0.000 0.427 42 V N 7.306 127.160 119.914 -0.100 0.000 2.305 42 V HA 0.394 4.514 4.120 -0.000 0.000 0.275 42 V C -2.156 173.920 176.094 -0.030 0.000 1.020 42 V CA -1.348 60.909 62.300 -0.072 0.000 0.811 42 V CB 1.366 33.093 31.823 -0.161 0.000 1.031 42 V HN 0.704 nan 8.190 nan 0.000 0.439 43 P HA 0.377 nan 4.420 nan 0.000 0.297 43 P C -0.226 177.073 177.300 -0.001 0.000 1.307 43 P CA -0.090 63.010 63.100 -0.000 0.000 0.773 43 P CB 0.796 32.501 31.700 0.008 0.000 1.265 44 D N -2.906 117.492 120.400 -0.004 0.000 2.945 44 D HA -0.111 4.528 4.640 -0.000 0.000 0.225 44 D C -0.146 176.153 176.300 -0.001 0.000 1.158 44 D CA 0.987 54.986 54.000 -0.002 0.000 0.805 44 D CB -0.818 39.984 40.800 0.003 0.000 1.098 44 D HN 0.397 nan 8.370 nan 0.000 0.426 45 Q N -0.172 119.626 119.800 -0.003 0.000 2.299 45 Q HA 0.395 4.734 4.340 -0.000 0.000 0.246 45 Q C 0.835 176.837 176.000 0.003 0.000 0.935 45 Q CA -0.261 55.541 55.803 -0.001 0.000 0.887 45 Q CB 0.975 29.709 28.738 -0.005 0.000 1.223 45 Q HN 0.347 nan 8.270 nan 0.000 0.439 46 L N 4.364 125.590 121.223 0.005 0.000 2.334 46 L HA 0.325 4.664 4.340 -0.000 0.000 0.286 46 L C 0.225 177.102 176.870 0.012 0.000 1.108 46 L CA -0.010 54.834 54.840 0.008 0.000 0.875 46 L CB -0.497 41.566 42.059 0.007 0.000 1.246 46 L HN 0.474 nan 8.230 nan 0.000 0.439 47 M N 2.186 121.796 119.600 0.017 0.000 2.622 47 M HA 0.964 5.443 4.480 -0.000 0.000 0.276 47 M C -1.353 174.968 176.300 0.036 0.000 1.265 47 M CA -0.710 54.606 55.300 0.027 0.000 0.850 47 M CB 2.576 35.197 32.600 0.034 0.000 1.720 47 M HN 0.254 nan 8.290 nan 0.000 0.465 48 A N 1.158 124.005 122.820 0.045 0.000 2.539 48 A HA 0.911 5.231 4.320 -0.000 0.000 0.296 48 A C -2.240 175.401 177.584 0.094 0.000 1.073 48 A CA -0.536 51.537 52.037 0.061 0.000 0.700 48 A CB 1.867 20.887 19.000 0.032 0.000 1.296 48 A HN 0.843 nan 8.150 nan 0.000 0.405 49 F N 1.265 121.183 119.950 -0.053 0.000 2.536 49 F HA 0.551 5.077 4.527 -0.001 0.000 0.322 49 F C 0.961 176.721 175.800 -0.067 0.000 1.144 49 F CA 0.372 58.317 58.000 -0.090 0.000 0.924 49 F CB 1.886 40.794 39.000 -0.154 0.000 1.181 49 F HN 1.536 nan 8.300 nan 0.000 0.438 50 G N 3.342 112.076 108.800 -0.109 0.000 2.225 50 G HA2 0.044 4.003 3.960 -0.000 0.000 0.267 50 G HA3 0.044 4.003 3.960 -0.000 0.000 0.267 50 G C 1.131 176.048 174.900 0.028 0.000 1.024 50 G CA 0.773 45.873 45.100 0.000 0.000 0.784 50 G HN 2.251 nan 8.290 nan 0.000 0.507 51 G N -1.995 106.811 108.800 0.009 0.000 2.179 51 G HA2 0.024 3.984 3.960 -0.000 0.000 0.260 51 G HA3 0.024 3.984 3.960 -0.000 0.000 0.260 51 G C 0.584 175.502 174.900 0.031 0.000 0.977 51 G CA 1.442 46.551 45.100 0.015 0.000 0.641 51 G HN 2.269 nan 8.290 nan 0.000 0.533 52 S N -0.097 115.636 115.700 0.055 0.000 2.509 52 S HA 0.658 5.128 4.470 -0.000 0.000 0.297 52 S C 1.224 175.854 174.600 0.050 0.000 1.118 52 S CA 0.739 58.969 58.200 0.050 0.000 1.074 52 S CB 1.595 64.827 63.200 0.055 0.000 1.038 52 S HN 1.307 nan 8.310 nan 0.000 0.498 53 S N 2.666 118.383 115.700 0.028 0.000 2.614 53 S HA 0.260 4.730 4.470 -0.000 0.000 0.230 53 S C 0.234 174.839 174.600 0.007 0.000 0.952 53 S CA -0.544 57.668 58.200 0.021 0.000 0.949 53 S CB -0.206 63.002 63.200 0.013 0.000 0.786 53 S HN 0.729 nan 8.310 nan 0.000 0.478 54 E N 2.954 123.155 120.200 0.002 0.000 2.442 54 E HA 0.183 4.533 4.350 -0.000 0.000 0.260 54 E C -2.522 174.059 176.600 -0.032 0.000 1.148 54 E CA -1.785 54.605 56.400 -0.018 0.000 0.976 54 E CB -0.287 29.398 29.700 -0.025 0.000 0.967 54 E HN 0.194 nan 8.360 nan 0.000 0.454 55 P HA -0.069 nan 4.420 nan 0.000 0.262 55 P C -0.504 176.741 177.300 -0.092 0.000 1.182 55 P CA 0.350 63.415 63.100 -0.058 0.000 0.761 55 P CB 0.285 31.948 31.700 -0.062 0.000 0.795 56 C N 1.333 120.586 119.300 -0.078 0.000 3.332 56 C HA 0.954 5.414 4.460 -0.000 0.000 0.329 56 C C -1.139 173.817 174.990 -0.057 0.000 1.434 56 C CA -1.031 57.915 59.018 -0.120 0.000 1.314 56 C CB 1.236 28.931 27.740 -0.075 0.000 1.664 56 C HN 0.651 nan 8.230 nan 0.000 0.457 57 A N 0.821 123.610 122.820 -0.051 0.000 2.520 57 A HA 0.829 5.149 4.320 -0.000 0.000 0.298 57 A C -1.566 176.056 177.584 0.063 0.000 1.051 57 A CA -0.468 51.574 52.037 0.009 0.000 0.690 57 A CB 1.041 20.052 19.000 0.018 0.000 1.281 57 A HN 1.090 nan 8.150 nan 0.000 0.402 58 L N 1.474 122.735 121.223 0.064 0.000 2.325 58 L HA 0.595 4.935 4.340 -0.000 0.000 0.281 58 L C -0.771 176.109 176.870 0.017 0.000 1.004 58 L CA -0.495 54.404 54.840 0.099 0.000 0.823 58 L CB 1.540 43.664 42.059 0.107 0.000 1.236 58 L HN 0.791 nan 8.230 nan 0.000 0.415 59 C N 0.819 120.132 119.300 0.021 0.000 2.971 59 C HA 0.839 5.299 4.460 -0.000 0.000 0.310 59 C C -0.043 174.909 174.990 -0.063 0.000 1.285 59 C CA -0.694 58.267 59.018 -0.094 0.000 1.593 59 C CB 2.204 29.920 27.740 -0.039 0.000 2.076 59 C HN 0.807 nan 8.230 nan 0.000 0.472 60 S N 0.563 116.201 115.700 -0.103 0.000 2.549 60 S HA 0.763 5.233 4.470 -0.000 0.000 0.280 60 S C -1.468 173.196 174.600 0.106 0.000 1.109 60 S CA -0.448 57.759 58.200 0.012 0.000 0.905 60 S CB 1.693 65.012 63.200 0.198 0.000 1.081 60 S HN 0.632 nan 8.310 nan 0.000 0.477 61 L N 3.076 124.334 121.223 0.057 0.000 2.372 61 L HA 0.594 4.934 4.340 -0.000 0.000 0.274 61 L C -1.611 175.356 176.870 0.161 0.000 0.988 61 L CA -0.144 54.829 54.840 0.221 0.000 0.833 61 L CB 0.803 42.999 42.059 0.228 0.000 1.236 61 L HN 0.744 nan 8.230 nan 0.000 0.410 62 H N 2.492 121.702 119.070 0.234 0.000 2.457 62 H HA 0.819 5.375 4.556 -0.001 0.000 0.335 62 H C -0.630 174.765 175.328 0.112 0.000 1.115 62 H CA -0.293 55.883 56.048 0.213 0.000 1.219 62 H CB 1.861 31.701 29.762 0.130 0.000 1.471 62 H HN 0.582 nan 8.280 nan 0.000 0.491 63 S N 2.050 117.866 115.700 0.193 0.000 2.537 63 S HA 0.403 4.873 4.470 -0.000 0.000 0.270 63 S C -0.973 173.646 174.600 0.031 0.000 1.142 63 S CA -0.807 57.431 58.200 0.064 0.000 0.870 63 S CB 0.731 63.945 63.200 0.024 0.000 1.112 63 S HN 0.560 nan 8.310 nan 0.000 0.466 64 I N 4.449 124.979 120.570 -0.068 0.000 2.311 64 I HA 0.452 4.622 4.170 -0.000 0.000 0.297 64 I C 1.167 177.239 176.117 -0.075 0.000 1.131 64 I CA 0.692 61.941 61.300 -0.086 0.000 1.289 64 I CB -0.440 37.439 38.000 -0.200 0.000 1.446 64 I HN 1.011 nan 8.210 nan 0.000 0.524 65 G N 5.672 114.460 108.800 -0.020 0.000 2.750 65 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.228 65 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.228 65 G C 0.326 175.232 174.900 0.010 0.000 1.367 65 G CA -0.532 44.561 45.100 -0.012 0.000 0.871 65 G HN 0.622 nan 8.290 nan 0.000 0.560 66 K N -2.172 118.239 120.400 0.019 0.000 3.160 66 K HA -0.171 4.149 4.320 -0.000 0.000 0.280 66 K C 0.388 177.074 176.600 0.144 0.000 1.154 66 K CA 1.695 58.025 56.287 0.071 0.000 0.822 66 K CB -1.564 30.986 32.500 0.083 0.000 1.239 66 K HN 0.852 nan 8.250 nan 0.000 0.489 67 I N 0.311 120.926 120.570 0.074 0.000 2.465 67 I HA 0.670 4.840 4.170 -0.000 0.000 0.291 67 I C 0.909 177.006 176.117 -0.034 0.000 1.014 67 I CA -0.138 61.196 61.300 0.058 0.000 1.093 67 I CB 1.778 39.827 38.000 0.082 0.000 1.267 67 I HN 0.261 nan 8.210 nan 0.000 0.431 68 G N 2.981 111.711 108.800 -0.116 0.000 2.349 68 G HA2 0.401 4.361 3.960 -0.000 0.000 0.294 68 G HA3 0.401 4.361 3.960 -0.000 0.000 0.294 68 G C 0.400 175.190 174.900 -0.183 0.000 1.380 68 G CA -0.095 44.931 45.100 -0.123 0.000 0.811 68 G HN 0.692 nan 8.290 nan 0.000 0.519 69 G N 0.094 108.810 108.800 -0.140 0.000 2.514 69 G HA2 0.124 4.084 3.960 -0.000 0.000 0.217 69 G HA3 0.124 4.084 3.960 -0.000 0.000 0.217 69 G C 2.039 176.828 174.900 -0.184 0.000 1.198 69 G CA 2.700 47.714 45.100 -0.142 0.000 0.780 69 G HN 1.637 nan 8.290 nan 0.000 0.565 70 A N 0.015 122.730 122.820 -0.176 0.000 1.898 70 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 70 A C 2.365 179.767 177.584 -0.304 0.000 1.181 70 A CA 1.919 53.840 52.037 -0.193 0.000 0.620 70 A CB -0.432 18.479 19.000 -0.147 0.000 0.819 70 A HN 0.471 nan 8.150 nan 0.000 0.442 71 Q N -0.242 119.329 119.800 -0.381 0.000 2.084 71 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 71 Q C 1.788 177.159 176.000 -1.048 0.000 0.978 71 Q CA 1.538 56.928 55.803 -0.687 0.000 0.844 71 Q CB -0.227 28.175 28.738 -0.558 0.000 0.898 71 Q HN 0.628 nan 8.270 nan 0.000 0.426 72 N N 0.467 118.733 118.700 -0.723 0.000 2.188 72 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 72 N C 1.510 176.743 175.510 -0.462 0.000 1.018 72 N CA 0.965 53.537 53.050 -0.795 0.000 0.858 72 N CB -0.166 37.824 38.487 -0.828 0.000 0.989 72 N HN 0.187 nan 8.380 nan 0.000 0.426 73 R N 0.160 120.472 120.500 -0.313 0.000 2.081 73 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 73 R C 2.261 178.474 176.300 -0.144 0.000 1.131 73 R CA 1.246 57.249 56.100 -0.161 0.000 0.960 73 R CB -0.413 29.810 30.300 -0.129 0.000 0.856 73 R HN 0.153 nan 8.270 nan 0.000 0.436 74 S N -0.215 115.334 115.700 -0.251 0.000 2.368 74 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 74 S C 1.751 176.312 174.600 -0.066 0.000 1.030 74 S CA 1.086 59.172 58.200 -0.189 0.000 0.999 74 S CB -0.180 62.858 63.200 -0.270 0.000 0.844 74 S HN 0.287 nan 8.310 nan 0.000 0.459 75 Y N 1.985 122.240 120.300 -0.075 0.000 2.224 75 Y HA 0.009 4.559 4.550 -0.000 0.000 0.289 75 Y C 3.002 178.940 175.900 0.064 0.000 1.146 75 Y CA 0.771 58.860 58.100 -0.017 0.000 1.182 75 Y CB -1.239 37.229 38.460 0.012 0.000 0.983 75 Y HN 0.230 nan 8.280 nan 0.000 0.524 76 S N -0.218 115.629 115.700 0.244 0.000 2.368 76 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 76 S C 2.058 176.735 174.600 0.128 0.000 1.029 76 S CA 1.308 59.646 58.200 0.231 0.000 0.988 76 S CB -0.202 63.128 63.200 0.216 0.000 0.838 76 S HN 0.426 nan 8.310 nan 0.000 0.462 77 K N 0.920 121.365 120.400 0.075 0.000 2.026 77 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 77 K C 2.179 178.810 176.600 0.051 0.000 1.048 77 K CA 1.225 57.540 56.287 0.047 0.000 0.929 77 K CB -0.307 32.204 32.500 0.018 0.000 0.713 77 K HN 0.233 nan 8.250 nan 0.000 0.439 78 L N 1.379 122.637 121.223 0.057 0.000 1.994 78 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 78 L C 2.017 178.904 176.870 0.029 0.000 1.071 78 L CA 1.629 56.493 54.840 0.040 0.000 0.745 78 L CB -0.343 41.743 42.059 0.046 0.000 0.892 78 L HN 0.230 nan 8.230 nan 0.000 0.431 79 L N -1.674 119.568 121.223 0.031 0.000 2.072 79 L HA -0.203 4.136 4.340 -0.000 0.000 0.205 79 L C 2.582 179.507 176.870 0.092 0.000 1.079 79 L CA 1.072 55.918 54.840 0.009 0.000 0.752 79 L CB -0.686 41.341 42.059 -0.053 0.000 0.906 79 L HN 0.374 nan 8.230 nan 0.000 0.436 80 C N 0.126 119.484 119.300 0.096 0.000 2.425 80 C HA -0.096 4.363 4.460 -0.000 0.000 0.277 80 C C 2.909 177.937 174.990 0.063 0.000 1.280 80 C CA 0.821 59.887 59.018 0.081 0.000 1.744 80 C CB -1.564 26.216 27.740 0.066 0.000 1.989 80 C HN 0.707 nan 8.230 nan 0.000 0.491 81 G N 0.455 109.289 108.800 0.057 0.000 2.446 81 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 81 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 81 G C 1.560 176.500 174.900 0.067 0.000 1.168 81 G CA 0.704 45.833 45.100 0.048 0.000 0.771 81 G HN 0.522 nan 8.290 nan 0.000 0.551 82 L N -0.158 121.122 121.223 0.096 0.000 2.056 82 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 82 L C 2.905 179.892 176.870 0.196 0.000 1.078 82 L CA 0.526 55.467 54.840 0.168 0.000 0.749 82 L CB -0.330 41.848 42.059 0.199 0.000 0.901 82 L HN 0.182 nan 8.230 nan 0.000 0.433 83 L N -0.699 120.631 121.223 0.178 0.000 2.093 83 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 83 L C 2.826 179.712 176.870 0.026 0.000 1.085 83 L CA 1.033 55.947 54.840 0.125 0.000 0.755 83 L CB -0.710 41.429 42.059 0.134 0.000 0.904 83 L HN 0.237 nan 8.230 nan 0.000 0.435 84 A N -0.154 122.681 122.820 0.025 0.000 1.873 84 A HA -0.242 4.077 4.320 -0.000 0.000 0.215 84 A C 2.301 179.877 177.584 -0.012 0.000 1.186 84 A CA 1.781 53.815 52.037 -0.005 0.000 0.616 84 A CB -0.479 18.520 19.000 -0.002 0.000 0.823 84 A HN 0.451 nan 8.150 nan 0.000 0.442 85 E N -0.968 119.237 120.200 0.008 0.000 2.072 85 E HA -0.185 4.164 4.350 -0.000 0.000 0.191 85 E C 2.104 178.688 176.600 -0.026 0.000 0.985 85 E CA 0.874 57.275 56.400 0.002 0.000 0.801 85 E CB 0.018 29.735 29.700 0.028 0.000 0.750 85 E HN 0.340 nan 8.360 nan 0.000 0.452 86 R N -0.246 120.225 120.500 -0.048 0.000 2.128 86 R HA 0.143 4.483 4.340 -0.000 0.000 0.211 86 R C 2.100 178.249 176.300 -0.253 0.000 1.067 86 R CA 0.515 56.518 56.100 -0.162 0.000 1.010 86 R CB -0.065 30.077 30.300 -0.262 0.000 0.922 86 R HN 0.280 nan 8.270 nan 0.000 0.457 87 L N 0.722 121.812 121.223 -0.221 0.000 2.766 87 L HA 0.256 4.596 4.340 -0.000 0.000 0.242 87 L C -0.164 176.639 176.870 -0.112 0.000 1.136 87 L CA -0.274 54.447 54.840 -0.199 0.000 0.933 87 L CB 0.301 42.238 42.059 -0.203 0.000 1.241 87 L HN -0.045 nan 8.230 nan 0.000 0.522 88 R N 0.606 121.055 120.500 -0.084 0.000 3.525 88 R HA -0.135 4.205 4.340 -0.000 0.000 0.276 88 R C -0.513 175.750 176.300 -0.062 0.000 1.116 88 R CA 0.681 56.744 56.100 -0.062 0.000 0.745 88 R CB -2.998 27.267 30.300 -0.057 0.000 1.185 88 R HN 0.341 nan 8.270 nan 0.000 0.454 89 I N 0.327 120.860 120.570 -0.062 0.000 2.336 89 I HA 0.137 4.306 4.170 -0.000 0.000 0.292 89 I C 1.118 177.188 176.117 -0.079 0.000 0.991 89 I CA -0.494 60.761 61.300 -0.075 0.000 1.227 89 I CB 1.762 39.720 38.000 -0.070 0.000 1.366 89 I HN 0.040 nan 8.210 nan 0.000 0.466 90 S N 7.112 122.750 115.700 -0.104 0.000 2.537 90 S HA 0.125 4.595 4.470 -0.000 0.000 0.286 90 S C -1.429 173.094 174.600 -0.128 0.000 1.299 90 S CA -0.958 57.179 58.200 -0.105 0.000 1.067 90 S CB 0.791 63.921 63.200 -0.118 0.000 0.864 90 S HN 0.377 nan 8.310 nan 0.000 0.494 91 P HA -0.115 nan 4.420 nan 0.000 0.219 91 P C 0.629 177.863 177.300 -0.111 0.000 1.146 91 P CA 1.039 64.100 63.100 -0.064 0.000 0.808 91 P CB -0.036 31.653 31.700 -0.019 0.000 0.779 92 D N -1.532 118.782 120.400 -0.143 0.000 2.336 92 D HA -0.079 4.561 4.640 -0.000 0.000 0.229 92 D C 0.929 176.931 176.300 -0.497 0.000 1.061 92 D CA 0.391 54.286 54.000 -0.174 0.000 0.875 92 D CB -0.539 40.214 40.800 -0.078 0.000 0.904 92 D HN 0.173 nan 8.370 nan 0.000 0.525 93 R N -0.021 120.073 120.500 -0.676 0.000 2.662 93 R HA 0.322 4.662 4.340 -0.000 0.000 0.396 93 R C -0.850 174.845 176.300 -1.009 0.000 1.096 93 R CA -0.255 55.034 56.100 -1.352 0.000 1.081 93 R CB 1.509 31.343 30.300 -0.775 0.000 1.382 93 R HN -0.007 nan 8.270 nan 0.000 0.580 94 V N 1.385 120.951 119.914 -0.580 0.000 2.531 94 V HA 0.378 4.498 4.120 -0.000 0.000 0.301 94 V C -1.028 175.115 176.094 0.081 0.000 1.034 94 V CA -0.901 61.298 62.300 -0.167 0.000 0.865 94 V CB 1.768 33.573 31.823 -0.030 0.000 0.995 94 V HN 0.076 nan 8.190 nan 0.000 0.424 95 Y N 4.438 124.859 120.300 0.203 0.000 2.377 95 Y HA 0.693 5.243 4.550 0.000 0.000 0.339 95 Y C 0.045 175.980 175.900 0.058 0.000 1.011 95 Y CA -1.768 56.431 58.100 0.164 0.000 1.093 95 Y CB 1.856 40.423 38.460 0.179 0.000 1.201 95 Y HN 0.449 nan 8.280 nan 0.000 0.455 96 I N 3.434 124.096 120.570 0.152 0.000 2.439 96 I HA 0.313 4.482 4.170 -0.000 0.000 0.285 96 I C -0.745 175.169 176.117 -0.339 0.000 1.021 96 I CA -0.569 60.670 61.300 -0.102 0.000 1.091 96 I CB 1.296 39.190 38.000 -0.177 0.000 1.242 96 I HN 0.528 nan 8.210 nan 0.000 0.439 97 N N 5.550 124.061 118.700 -0.315 0.000 2.444 97 N HA 0.355 5.095 4.740 -0.000 0.000 0.271 97 N C -1.369 173.705 175.510 -0.726 0.000 1.069 97 N CA -0.379 52.401 53.050 -0.450 0.000 0.965 97 N CB 0.776 39.091 38.487 -0.287 0.000 1.092 97 N HN 0.400 nan 8.380 nan 0.000 0.476 98 Y N 1.857 121.878 120.300 -0.465 0.000 2.342 98 Y HA 0.336 4.886 4.550 -0.000 0.000 0.334 98 Y C -0.658 174.847 175.900 -0.659 0.000 1.067 98 Y CA -0.562 57.315 58.100 -0.373 0.000 1.128 98 Y CB 0.828 39.212 38.460 -0.126 0.000 1.200 98 Y HN 0.433 nan 8.280 nan 0.000 0.464 99 Y N 1.296 121.591 120.300 -0.008 0.000 2.346 99 Y HA 0.203 4.752 4.550 -0.001 0.000 0.332 99 Y C -0.622 175.306 175.900 0.047 0.000 0.985 99 Y CA -1.410 56.667 58.100 -0.038 0.000 1.112 99 Y CB 1.410 39.750 38.460 -0.199 0.000 1.170 99 Y HN 0.508 nan 8.280 nan 0.000 0.447 100 D N 4.373 124.881 120.400 0.180 0.000 2.393 100 D HA 0.186 4.826 4.640 -0.000 0.000 0.232 100 D C -0.531 175.853 176.300 0.140 0.000 1.192 100 D CA -0.161 53.917 54.000 0.131 0.000 0.882 100 D CB 0.558 41.405 40.800 0.079 0.000 1.038 100 D HN 0.310 nan 8.370 nan 0.000 0.499 101 M N 2.771 122.455 119.600 0.141 0.000 2.211 101 M HA 0.160 4.639 4.480 -0.000 0.000 0.356 101 M C 0.582 176.929 176.300 0.078 0.000 1.216 101 M CA -0.471 54.904 55.300 0.126 0.000 1.134 101 M CB 0.575 33.256 32.600 0.134 0.000 1.564 101 M HN 0.306 nan 8.290 nan 0.000 0.463 102 N N 1.550 120.297 118.700 0.078 0.000 2.492 102 N HA 0.134 4.874 4.740 -0.000 0.000 0.262 102 N C 0.690 176.247 175.510 0.078 0.000 1.202 102 N CA 0.283 53.371 53.050 0.065 0.000 0.926 102 N CB 1.224 39.748 38.487 0.062 0.000 1.078 102 N HN 0.738 nan 8.380 nan 0.000 0.454 103 A N 4.059 126.924 122.820 0.074 0.000 1.986 103 A HA -0.155 4.164 4.320 -0.000 0.000 0.220 103 A C 2.021 179.705 177.584 0.166 0.000 1.171 103 A CA 2.041 54.155 52.037 0.128 0.000 0.640 103 A CB -0.722 18.349 19.000 0.118 0.000 0.811 103 A HN 0.799 nan 8.150 nan 0.000 0.451 104 A N -0.553 122.334 122.820 0.112 0.000 2.121 104 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 104 A C 1.425 179.064 177.584 0.092 0.000 1.154 104 A CA 1.304 53.398 52.037 0.094 0.000 0.679 104 A CB -0.310 18.729 19.000 0.066 0.000 0.795 104 A HN 0.496 nan 8.150 nan 0.000 0.458 105 N N -0.389 118.370 118.700 0.099 0.000 2.238 105 N HA 0.197 4.936 4.740 -0.000 0.000 0.222 105 N C -0.864 174.711 175.510 0.108 0.000 1.133 105 N CA 0.287 53.389 53.050 0.087 0.000 0.854 105 N CB 1.096 39.626 38.487 0.072 0.000 1.041 105 N HN 0.141 nan 8.380 nan 0.000 0.510 106 V N 0.285 120.300 119.914 0.169 0.000 2.376 106 V HA 0.573 4.692 4.120 -0.000 0.000 0.287 106 V C 0.592 176.841 176.094 0.258 0.000 1.015 106 V CA -1.150 61.291 62.300 0.235 0.000 0.834 106 V CB 1.423 33.441 31.823 0.325 0.000 1.001 106 V HN 0.103 nan 8.190 nan 0.000 0.428 107 G N 3.181 112.085 108.800 0.174 0.000 2.395 107 G HA2 0.532 4.492 3.960 -0.000 0.000 0.283 107 G HA3 0.532 4.492 3.960 -0.000 0.000 0.283 107 G C -1.464 173.560 174.900 0.206 0.000 1.178 107 G CA -0.315 44.856 45.100 0.119 0.000 0.837 107 G HN 0.841 nan 8.290 nan 0.000 0.518 108 W N 2.364 123.575 121.300 -0.149 0.000 3.818 108 W HA 0.383 5.042 4.660 -0.001 0.000 0.283 108 W C -0.089 176.313 176.519 -0.194 0.000 1.265 108 W CA -0.866 56.385 57.345 -0.158 0.000 1.226 108 W CB 0.508 29.826 29.460 -0.236 0.000 1.281 108 W HN 0.800 nan 8.180 nan 0.000 0.539 109 N N 4.914 123.067 118.700 -0.912 0.000 2.714 109 N HA -0.328 4.411 4.740 -0.000 0.000 0.253 109 N C 0.263 175.479 175.510 -0.491 0.000 1.024 109 N CA 1.629 54.103 53.050 -0.961 0.000 0.726 109 N CB -0.997 36.431 38.487 -1.765 0.000 0.908 109 N HN 0.916 nan 8.380 nan 0.000 0.542 110 N N -1.972 116.546 118.700 -0.302 0.000 2.936 110 N HA -0.216 4.524 4.740 -0.000 0.000 0.236 110 N C -0.453 174.974 175.510 -0.140 0.000 0.930 110 N CA 1.171 54.110 53.050 -0.185 0.000 0.966 110 N CB -0.815 37.570 38.487 -0.171 0.000 1.090 110 N HN 0.491 nan 8.380 nan 0.000 0.592 111 S N -1.831 113.780 115.700 -0.150 0.000 3.121 111 S HA 0.745 5.214 4.470 -0.000 0.000 0.324 111 S C -0.740 173.814 174.600 -0.076 0.000 1.192 111 S CA 0.126 58.269 58.200 -0.095 0.000 0.937 111 S CB 1.370 64.515 63.200 -0.092 0.000 1.336 111 S HN 0.276 nan 8.310 nan 0.000 0.664 112 T N -1.033 113.490 114.554 -0.052 0.000 2.910 112 T HA 0.638 4.988 4.350 -0.000 0.000 0.287 112 T C -0.048 174.618 174.700 -0.057 0.000 1.050 112 T CA -0.431 61.655 62.100 -0.023 0.000 1.011 112 T CB 0.533 69.437 68.868 0.061 0.000 1.195 112 T HN 0.337 nan 8.240 nan 0.000 0.540 113 F N 0.974 120.998 119.950 0.123 0.000 2.780 113 F HA 0.474 5.001 4.527 -0.001 0.000 0.299 113 F C 1.967 177.800 175.800 0.055 0.000 1.146 113 F CA -0.013 58.042 58.000 0.091 0.000 1.428 113 F CB -0.670 38.350 39.000 0.033 0.000 1.115 113 F HN 0.813 nan 8.300 nan 0.000 0.583 114 A N 0.000 122.932 122.820 0.187 0.000 2.254 114 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 114 A CA 0.000 52.109 52.037 0.119 0.000 0.836 114 A CB 0.000 19.052 19.000 0.086 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486