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 2oow_1_A 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 0.000 177.341 177.300 0.069 0.000 1.155 1 P CA 0.000 63.103 63.100 0.006 0.000 0.800 1 P CB 0.000 31.679 31.700 -0.035 0.000 0.726 2 M N 2.381 122.063 119.600 0.137 0.000 2.204 2 M HA 0.652 5.132 4.480 -0.000 0.000 0.293 2 M C -2.017 174.450 176.300 0.277 0.000 0.994 2 M CA -0.649 54.752 55.300 0.168 0.000 0.925 2 M CB 1.545 34.213 32.600 0.114 0.000 1.577 2 M HN 0.397 nan 8.290 nan 0.000 0.439 3 F N 6.837 126.828 119.950 0.069 0.000 2.493 3 F HA 0.685 5.211 4.527 -0.001 0.000 0.329 3 F C -1.591 174.252 175.800 0.073 0.000 1.126 3 F CA -0.952 57.081 58.000 0.055 0.000 0.937 3 F CB 1.052 40.047 39.000 -0.009 0.000 1.146 3 F HN 0.378 nan 8.300 nan 0.000 0.442 4 I N 7.077 127.290 120.570 -0.595 0.000 2.465 4 I HA 0.472 4.642 4.170 -0.000 0.000 0.291 4 I C -0.977 174.675 176.117 -0.775 0.000 1.014 4 I CA -1.015 59.981 61.300 -0.507 0.000 1.093 4 I CB 1.466 39.340 38.000 -0.210 0.000 1.267 4 I HN 0.263 nan 8.210 nan 0.000 0.431 5 V N 5.972 125.549 119.914 -0.562 0.000 2.483 5 V HA 0.441 4.561 4.120 -0.000 0.000 0.297 5 V C -0.158 175.810 176.094 -0.210 0.000 1.027 5 V CA -0.742 61.346 62.300 -0.353 0.000 0.855 5 V CB 2.001 33.733 31.823 -0.150 0.000 0.995 5 V HN 0.660 nan 8.190 nan 0.000 0.424 6 N N 2.433 121.048 118.700 -0.142 0.000 2.392 6 N HA 0.602 5.342 4.740 -0.000 0.000 0.283 6 N C -0.624 174.863 175.510 -0.038 0.000 1.003 6 N CA -0.166 52.825 53.050 -0.097 0.000 0.892 6 N CB 2.457 40.898 38.487 -0.077 0.000 1.193 6 N HN 0.705 nan 8.380 nan 0.000 0.487 7 T N 0.047 114.584 114.554 -0.028 0.000 2.868 7 T HA 0.194 4.543 4.350 -0.000 0.000 0.306 7 T C 0.349 175.041 174.700 -0.014 0.000 1.224 7 T CA -0.692 61.399 62.100 -0.014 0.000 1.012 7 T CB 0.791 69.650 68.868 -0.014 0.000 1.221 7 T HN 0.559 nan 8.240 nan 0.000 0.499 8 N N 1.932 120.625 118.700 -0.012 0.000 2.398 8 N HA 0.054 4.794 4.740 -0.000 0.000 0.188 8 N C 0.438 175.936 175.510 -0.020 0.000 1.122 8 N CA 0.017 53.061 53.050 -0.010 0.000 0.866 8 N CB -0.353 38.132 38.487 -0.003 0.000 0.970 8 N HN 0.316 nan 8.380 nan 0.000 0.462 9 V N 2.308 122.204 119.914 -0.030 0.000 2.673 9 V HA 0.118 4.238 4.120 -0.000 0.000 0.303 9 V C -1.949 174.124 176.094 -0.035 0.000 1.046 9 V CA -0.975 61.301 62.300 -0.041 0.000 1.126 9 V CB 0.521 32.306 31.823 -0.063 0.000 0.934 9 V HN 0.125 nan 8.190 nan 0.000 0.487 10 P HA 0.134 nan 4.420 nan 0.000 0.269 10 P C 0.503 177.787 177.300 -0.028 0.000 1.209 10 P CA -0.353 62.732 63.100 -0.025 0.000 0.776 10 P CB 0.532 32.218 31.700 -0.023 0.000 0.876 11 R N 4.275 124.766 120.500 -0.014 0.000 2.103 11 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 11 R C 1.811 178.103 176.300 -0.014 0.000 1.142 11 R CA 2.410 58.506 56.100 -0.007 0.000 0.960 11 R CB -1.654 28.650 30.300 0.007 0.000 0.858 11 R HN 0.507 nan 8.270 nan 0.000 0.439 12 A N -0.849 121.961 122.820 -0.016 0.000 2.125 12 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 12 A C 1.930 179.494 177.584 -0.033 0.000 1.156 12 A CA 1.647 53.673 52.037 -0.018 0.000 0.671 12 A CB -0.341 18.650 19.000 -0.014 0.000 0.794 12 A HN 0.405 nan 8.150 nan 0.000 0.459 13 S N -0.742 114.928 115.700 -0.049 0.000 2.593 13 S HA 0.158 4.628 4.470 -0.000 0.000 0.217 13 S C 0.365 174.891 174.600 -0.122 0.000 0.966 13 S CA -0.100 58.055 58.200 -0.074 0.000 0.914 13 S CB 0.070 63.226 63.200 -0.074 0.000 0.776 13 S HN 0.222 nan 8.310 nan 0.000 0.523 14 V N 5.538 125.383 119.914 -0.114 0.000 2.389 14 V HA 0.237 4.357 4.120 -0.000 0.000 0.264 14 V C -1.854 174.179 176.094 -0.103 0.000 1.049 14 V CA -1.986 60.205 62.300 -0.181 0.000 0.932 14 V CB 0.402 32.174 31.823 -0.085 0.000 1.011 14 V HN 0.224 nan 8.190 nan 0.000 0.475 15 P HA 0.171 nan 4.420 nan 0.000 0.272 15 P C -0.543 176.794 177.300 0.062 0.000 1.223 15 P CA -0.489 62.595 63.100 -0.026 0.000 0.784 15 P CB 0.817 32.497 31.700 -0.033 0.000 0.923 16 D N 0.607 121.041 120.400 0.057 0.000 2.472 16 D HA 0.251 4.891 4.640 -0.000 0.000 0.237 16 D C 1.628 177.991 176.300 0.105 0.000 1.141 16 D CA 1.738 55.783 54.000 0.074 0.000 0.875 16 D CB -0.120 40.709 40.800 0.049 0.000 1.192 16 D HN 0.709 nan 8.370 nan 0.000 0.450 17 G N 1.678 110.547 108.800 0.115 0.000 2.179 17 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.260 17 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.260 17 G C 0.915 175.915 174.900 0.165 0.000 0.977 17 G CA 0.292 45.459 45.100 0.112 0.000 0.641 17 G HN 0.469 nan 8.290 nan 0.000 0.533 18 F N 1.088 121.059 119.950 0.036 0.000 2.102 18 F HA 0.128 4.655 4.527 -0.001 0.000 0.298 18 F C 2.525 178.361 175.800 0.060 0.000 1.105 18 F CA 2.090 60.118 58.000 0.046 0.000 1.239 18 F CB -0.379 38.650 39.000 0.048 0.000 0.991 18 F HN 0.218 nan 8.300 nan 0.000 0.474 19 L N -1.064 120.164 121.223 0.008 0.000 2.083 19 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 19 L C 2.712 179.536 176.870 -0.075 0.000 1.083 19 L CA 1.534 56.323 54.840 -0.085 0.000 0.752 19 L CB -0.992 41.080 42.059 0.022 0.000 0.899 19 L HN 0.199 nan 8.230 nan 0.000 0.433 20 S N -0.345 115.343 115.700 -0.020 0.000 2.383 20 S HA -0.236 4.234 4.470 -0.000 0.000 0.227 20 S C 1.921 176.500 174.600 -0.035 0.000 1.026 20 S CA 1.556 59.748 58.200 -0.013 0.000 0.981 20 S CB -0.039 63.170 63.200 0.014 0.000 0.818 20 S HN 0.459 nan 8.310 nan 0.000 0.472 21 E N 0.340 120.514 120.200 -0.042 0.000 2.077 21 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 21 E C 2.089 178.623 176.600 -0.111 0.000 0.989 21 E CA 1.179 57.552 56.400 -0.046 0.000 0.800 21 E CB -0.221 29.485 29.700 0.010 0.000 0.746 21 E HN 0.538 nan 8.360 nan 0.000 0.452 22 L N 0.386 121.476 121.223 -0.221 0.000 2.046 22 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 22 L C 2.666 179.457 176.870 -0.132 0.000 1.077 22 L CA 1.640 56.342 54.840 -0.230 0.000 0.747 22 L CB -0.608 41.277 42.059 -0.290 0.000 0.896 22 L HN 0.231 nan 8.230 nan 0.000 0.432 23 T N -0.921 113.581 114.554 -0.087 0.000 2.684 23 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 23 T C 1.900 176.574 174.700 -0.044 0.000 1.036 23 T CA 1.425 63.498 62.100 -0.045 0.000 1.148 23 T CB -0.174 68.681 68.868 -0.022 0.000 0.863 23 T HN 0.400 nan 8.240 nan 0.000 0.436 24 Q N 0.253 120.028 119.800 -0.042 0.000 2.046 24 Q HA -0.065 4.275 4.340 -0.000 0.000 0.200 24 Q C 2.741 178.719 176.000 -0.037 0.000 0.975 24 Q CA 0.880 56.666 55.803 -0.028 0.000 0.836 24 Q CB -0.102 28.626 28.738 -0.017 0.000 0.896 24 Q HN 0.447 nan 8.270 nan 0.000 0.428 25 Q N 0.483 120.251 119.800 -0.054 0.000 2.124 25 Q HA -0.094 4.245 4.340 -0.000 0.000 0.202 25 Q C 2.195 178.150 176.000 -0.075 0.000 0.977 25 Q CA 1.049 56.818 55.803 -0.057 0.000 0.850 25 Q CB -0.108 28.589 28.738 -0.068 0.000 0.901 25 Q HN 0.419 nan 8.270 nan 0.000 0.429 26 L N -0.029 121.126 121.223 -0.112 0.000 2.109 26 L HA -0.110 4.229 4.340 -0.000 0.000 0.207 26 L C 2.434 179.251 176.870 -0.089 0.000 1.086 26 L CA 0.827 55.581 54.840 -0.143 0.000 0.760 26 L CB -0.526 41.427 42.059 -0.176 0.000 0.910 26 L HN 0.108 nan 8.230 nan 0.000 0.437 27 A N -0.731 122.057 122.820 -0.053 0.000 1.902 27 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 27 A C 2.265 179.837 177.584 -0.019 0.000 1.181 27 A CA 1.307 53.327 52.037 -0.028 0.000 0.623 27 A CB -0.364 18.630 19.000 -0.010 0.000 0.818 27 A HN 0.358 nan 8.150 nan 0.000 0.443 28 Q N -0.625 119.166 119.800 -0.016 0.000 2.050 28 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 28 Q C 2.488 178.497 176.000 0.015 0.000 0.980 28 Q CA 1.703 57.504 55.803 -0.003 0.000 0.840 28 Q CB -0.641 28.095 28.738 -0.003 0.000 0.898 28 Q HN 0.647 nan 8.270 nan 0.000 0.424 29 A N 0.735 123.570 122.820 0.026 0.000 1.898 29 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 29 A C 2.247 179.940 177.584 0.181 0.000 1.181 29 A CA 2.197 54.300 52.037 0.111 0.000 0.620 29 A CB -0.712 18.377 19.000 0.148 0.000 0.819 29 A HN 0.537 nan 8.150 nan 0.000 0.442 30 T N -4.665 109.930 114.554 0.067 0.000 3.067 30 T HA 0.371 4.721 4.350 -0.000 0.000 0.257 30 T C 1.498 176.212 174.700 0.023 0.000 1.105 30 T CA 1.173 63.308 62.100 0.059 0.000 1.104 30 T CB -0.033 68.792 68.868 -0.071 0.000 0.925 30 T HN 1.721 nan 8.240 nan 0.000 0.498 31 G N 0.864 109.666 108.800 0.003 0.000 2.148 31 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 31 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 31 G C -0.075 174.800 174.900 -0.042 0.000 0.981 31 G CA 0.200 45.291 45.100 -0.015 0.000 0.670 31 G HN 0.668 nan 8.290 nan 0.000 0.528 32 K N 0.767 121.134 120.400 -0.054 0.000 2.110 32 K HA 0.620 4.940 4.320 -0.000 0.000 0.263 32 K C -2.277 174.309 176.600 -0.022 0.000 0.975 32 K CA -2.210 54.025 56.287 -0.086 0.000 0.895 32 K CB 0.978 33.401 32.500 -0.129 0.000 1.060 32 K HN -0.000 nan 8.250 nan 0.000 0.448 33 P HA 0.003 nan 4.420 nan 0.000 0.266 33 P C -1.946 175.424 177.300 0.117 0.000 1.195 33 P CA -1.005 62.155 63.100 0.101 0.000 0.768 33 P CB 0.308 32.132 31.700 0.207 0.000 0.838 34 P HA -0.194 nan 4.420 nan 0.000 0.219 34 P C 1.033 178.356 177.300 0.038 0.000 1.146 34 P CA 1.493 64.616 63.100 0.040 0.000 0.808 34 P CB 0.129 31.841 31.700 0.019 0.000 0.779 35 Q N -1.219 118.600 119.800 0.032 0.000 2.297 35 Q HA -0.138 4.201 4.340 -0.000 0.000 0.208 35 Q C 1.469 177.375 176.000 -0.157 0.000 0.981 35 Q CA 1.385 57.147 55.803 -0.068 0.000 0.876 35 Q CB -0.837 27.823 28.738 -0.130 0.000 0.921 35 Q HN 0.445 nan 8.270 nan 0.000 0.446 36 Y N -0.897 119.368 120.300 -0.059 0.000 2.457 36 Y HA 0.142 4.691 4.550 -0.001 0.000 0.263 36 Y C 0.131 175.983 175.900 -0.080 0.000 1.164 36 Y CA -0.459 57.577 58.100 -0.107 0.000 1.274 36 Y CB 0.776 39.130 38.460 -0.176 0.000 1.097 36 Y HN -0.014 nan 8.280 nan 0.000 0.523 37 I N 1.114 121.732 120.570 0.079 0.000 2.342 37 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 37 I C 0.277 176.422 176.117 0.048 0.000 1.010 37 I CA -0.636 60.693 61.300 0.049 0.000 1.308 37 I CB 0.541 38.555 38.000 0.024 0.000 1.400 37 I HN -0.059 nan 8.210 nan 0.000 0.488 38 A N 7.146 130.005 122.820 0.065 0.000 2.342 38 A HA 0.812 5.131 4.320 -0.000 0.000 0.323 38 A C -0.492 177.151 177.584 0.099 0.000 1.125 38 A CA -0.494 51.584 52.037 0.069 0.000 0.785 38 A CB 1.700 20.742 19.000 0.070 0.000 1.221 38 A HN 0.578 nan 8.150 nan 0.000 0.463 39 V N 0.020 119.990 119.914 0.092 0.000 2.876 39 V HA 0.781 4.901 4.120 -0.000 0.000 0.312 39 V C -0.668 175.513 176.094 0.144 0.000 1.085 39 V CA -0.544 61.833 62.300 0.128 0.000 0.945 39 V CB 1.562 33.444 31.823 0.097 0.000 1.017 39 V HN 1.096 nan 8.190 nan 0.000 0.428 40 H N 1.620 120.682 119.070 -0.013 0.000 3.017 40 H HA 0.762 5.319 4.556 0.000 0.000 0.340 40 H C -2.162 173.143 175.328 -0.040 0.000 1.014 40 H CA -0.600 55.434 56.048 -0.023 0.000 1.341 40 H CB 2.336 32.077 29.762 -0.036 0.000 1.739 40 H HN 0.714 nan 8.280 nan 0.000 0.506 41 V N 6.032 126.033 119.914 0.146 0.000 2.487 41 V HA 0.267 4.387 4.120 -0.000 0.000 0.298 41 V C -0.431 175.662 176.094 -0.002 0.000 1.028 41 V CA -0.728 61.597 62.300 0.042 0.000 0.860 41 V CB 1.705 33.655 31.823 0.212 0.000 0.991 41 V HN 0.537 nan 8.190 nan 0.000 0.427 42 V N 7.303 127.150 119.914 -0.111 0.000 2.305 42 V HA 0.389 4.509 4.120 -0.000 0.000 0.275 42 V C -2.111 173.962 176.094 -0.035 0.000 1.020 42 V CA -1.298 60.953 62.300 -0.082 0.000 0.811 42 V CB 1.377 33.092 31.823 -0.180 0.000 1.031 42 V HN 0.713 nan 8.190 nan 0.000 0.439 43 P HA 0.345 nan 4.420 nan 0.000 0.297 43 P C -0.239 177.058 177.300 -0.004 0.000 1.307 43 P CA -0.091 63.006 63.100 -0.004 0.000 0.773 43 P CB 0.827 32.528 31.700 0.002 0.000 1.265 44 D N -2.546 117.849 120.400 -0.007 0.000 2.911 44 D HA -0.118 4.521 4.640 -0.000 0.000 0.227 44 D C -0.066 176.232 176.300 -0.002 0.000 1.164 44 D CA 1.045 55.042 54.000 -0.004 0.000 0.782 44 D CB -0.715 40.085 40.800 0.000 0.000 1.094 44 D HN 0.393 nan 8.370 nan 0.000 0.425 45 Q N 0.021 119.819 119.800 -0.005 0.000 2.306 45 Q HA 0.372 4.712 4.340 -0.000 0.000 0.241 45 Q C 0.403 176.405 176.000 0.003 0.000 0.948 45 Q CA -0.601 55.202 55.803 -0.002 0.000 0.886 45 Q CB 1.227 29.962 28.738 -0.005 0.000 1.227 45 Q HN 0.240 nan 8.270 nan 0.000 0.457 46 L N 4.446 125.672 121.223 0.006 0.000 2.334 46 L HA 0.298 4.638 4.340 -0.000 0.000 0.286 46 L C -0.639 176.239 176.870 0.014 0.000 1.108 46 L CA 0.475 55.320 54.840 0.009 0.000 0.875 46 L CB -0.450 41.614 42.059 0.008 0.000 1.246 46 L HN 0.607 nan 8.230 nan 0.000 0.439 47 M N 3.421 123.033 119.600 0.019 0.000 2.622 47 M HA 0.982 5.462 4.480 -0.000 0.000 0.276 47 M C -1.224 175.101 176.300 0.042 0.000 1.265 47 M CA -0.791 54.528 55.300 0.031 0.000 0.850 47 M CB 2.043 34.668 32.600 0.041 0.000 1.720 47 M HN 0.319 nan 8.290 nan 0.000 0.465 48 A N 1.053 123.906 122.820 0.054 0.000 2.515 48 A HA 0.888 5.208 4.320 -0.000 0.000 0.298 48 A C -2.254 175.395 177.584 0.108 0.000 1.059 48 A CA -0.564 51.514 52.037 0.069 0.000 0.698 48 A CB 1.758 20.781 19.000 0.038 0.000 1.289 48 A HN 0.888 nan 8.150 nan 0.000 0.404 49 F N 1.420 121.344 119.950 -0.044 0.000 2.539 49 F HA 0.533 5.066 4.527 0.010 0.000 0.328 49 F C 1.024 176.791 175.800 -0.056 0.000 1.148 49 F CA 0.766 58.721 58.000 -0.076 0.000 0.940 49 F CB 1.872 40.789 39.000 -0.139 0.000 1.194 49 F HN 1.474 nan 8.300 nan 0.000 0.438 50 G N 3.285 112.039 108.800 -0.077 0.000 2.179 50 G HA2 -0.038 3.921 3.960 -0.000 0.000 0.257 50 G HA3 -0.038 3.921 3.960 -0.000 0.000 0.257 50 G C 1.040 175.962 174.900 0.037 0.000 1.010 50 G CA 0.484 45.595 45.100 0.018 0.000 0.736 50 G HN 2.181 nan 8.290 nan 0.000 0.513 51 G N -1.917 106.896 108.800 0.021 0.000 2.159 51 G HA2 0.073 4.032 3.960 -0.000 0.000 0.256 51 G HA3 0.073 4.032 3.960 -0.000 0.000 0.256 51 G C 0.527 175.449 174.900 0.036 0.000 0.977 51 G CA 1.513 46.627 45.100 0.023 0.000 0.652 51 G HN 2.358 nan 8.290 nan 0.000 0.531 52 S N -0.456 115.280 115.700 0.061 0.000 2.501 52 S HA 0.692 5.162 4.470 -0.000 0.000 0.301 52 S C 1.137 175.768 174.600 0.052 0.000 1.096 52 S CA 0.741 58.972 58.200 0.051 0.000 1.063 52 S CB 1.785 65.016 63.200 0.052 0.000 1.042 52 S HN 1.366 nan 8.310 nan 0.000 0.494 53 S N 2.264 117.981 115.700 0.029 0.000 2.614 53 S HA 0.272 4.741 4.470 -0.000 0.000 0.230 53 S C 0.246 174.851 174.600 0.007 0.000 0.952 53 S CA -0.519 57.694 58.200 0.022 0.000 0.949 53 S CB -0.236 62.972 63.200 0.014 0.000 0.786 53 S HN 0.708 nan 8.310 nan 0.000 0.478 54 E N 2.858 123.058 120.200 0.001 0.000 2.409 54 E HA 0.270 4.619 4.350 -0.000 0.000 0.257 54 E C -2.550 174.028 176.600 -0.036 0.000 1.150 54 E CA -2.154 54.234 56.400 -0.021 0.000 0.942 54 E CB -0.223 29.459 29.700 -0.030 0.000 0.979 54 E HN 0.161 nan 8.360 nan 0.000 0.447 55 P HA -0.090 nan 4.420 nan 0.000 0.261 55 P C -0.565 176.672 177.300 -0.104 0.000 1.173 55 P CA 0.448 63.509 63.100 -0.065 0.000 0.760 55 P CB 0.258 31.918 31.700 -0.067 0.000 0.783 56 C N 1.392 120.638 119.300 -0.089 0.000 3.332 56 C HA 0.951 5.410 4.460 -0.000 0.000 0.329 56 C C -1.203 173.748 174.990 -0.065 0.000 1.434 56 C CA -1.011 57.922 59.018 -0.141 0.000 1.314 56 C CB 1.205 28.885 27.740 -0.100 0.000 1.664 56 C HN 0.658 nan 8.230 nan 0.000 0.457 57 A N 0.817 123.603 122.820 -0.056 0.000 2.517 57 A HA 0.810 5.130 4.320 -0.000 0.000 0.297 57 A C -1.587 176.041 177.584 0.073 0.000 1.050 57 A CA -0.437 51.607 52.037 0.011 0.000 0.694 57 A CB 1.018 20.029 19.000 0.019 0.000 1.277 57 A HN 1.101 nan 8.150 nan 0.000 0.400 58 L N 1.696 122.964 121.223 0.075 0.000 2.319 58 L HA 0.573 4.913 4.340 -0.000 0.000 0.281 58 L C -0.736 176.151 176.870 0.028 0.000 1.005 58 L CA -0.500 54.409 54.840 0.114 0.000 0.828 58 L CB 1.407 43.535 42.059 0.115 0.000 1.227 58 L HN 0.819 nan 8.230 nan 0.000 0.415 59 C N 0.841 120.160 119.300 0.032 0.000 2.913 59 C HA 0.860 5.320 4.460 -0.000 0.000 0.322 59 C C 0.020 174.979 174.990 -0.052 0.000 1.292 59 C CA -0.713 58.252 59.018 -0.087 0.000 1.649 59 C CB 2.145 29.854 27.740 -0.051 0.000 2.139 59 C HN 0.797 nan 8.230 nan 0.000 0.475 60 S N 0.334 115.976 115.700 -0.097 0.000 2.536 60 S HA 0.746 5.215 4.470 -0.000 0.000 0.271 60 S C -1.605 173.071 174.600 0.126 0.000 1.134 60 S CA -0.399 57.817 58.200 0.027 0.000 0.897 60 S CB 1.686 65.012 63.200 0.210 0.000 1.094 60 S HN 0.663 nan 8.310 nan 0.000 0.473 61 L N 3.155 124.427 121.223 0.081 0.000 2.404 61 L HA 0.619 4.958 4.340 -0.000 0.000 0.272 61 L C -1.679 175.289 176.870 0.165 0.000 0.980 61 L CA -0.106 54.874 54.840 0.232 0.000 0.836 61 L CB 0.923 43.103 42.059 0.202 0.000 1.238 61 L HN 0.755 nan 8.230 nan 0.000 0.408 62 H N 2.532 121.739 119.070 0.228 0.000 2.457 62 H HA 0.831 5.387 4.556 -0.000 0.000 0.335 62 H C -0.676 174.721 175.328 0.114 0.000 1.115 62 H CA -0.301 55.873 56.048 0.211 0.000 1.219 62 H CB 1.894 31.735 29.762 0.131 0.000 1.471 62 H HN 0.588 nan 8.280 nan 0.000 0.491 63 S N 2.231 118.049 115.700 0.197 0.000 2.537 63 S HA 0.411 4.880 4.470 -0.000 0.000 0.270 63 S C -1.057 173.569 174.600 0.044 0.000 1.142 63 S CA -0.784 57.460 58.200 0.074 0.000 0.870 63 S CB 0.728 63.951 63.200 0.038 0.000 1.112 63 S HN 0.560 nan 8.310 nan 0.000 0.466 64 I N 4.457 124.999 120.570 -0.046 0.000 2.278 64 I HA 0.490 4.660 4.170 -0.000 0.000 0.296 64 I C 1.062 177.147 176.117 -0.053 0.000 1.121 64 I CA 0.622 61.888 61.300 -0.057 0.000 1.267 64 I CB -0.164 37.744 38.000 -0.155 0.000 1.447 64 I HN 1.021 nan 8.210 nan 0.000 0.509 65 G N 5.487 114.283 108.800 -0.006 0.000 2.782 65 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.228 65 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.228 65 G C 0.276 175.186 174.900 0.016 0.000 1.372 65 G CA -0.603 44.494 45.100 -0.004 0.000 0.862 65 G HN 0.622 nan 8.290 nan 0.000 0.547 66 K N -1.982 118.430 120.400 0.020 0.000 3.230 66 K HA -0.173 4.146 4.320 -0.000 0.000 0.285 66 K C 0.302 176.985 176.600 0.138 0.000 1.196 66 K CA 1.630 57.957 56.287 0.067 0.000 0.838 66 K CB -1.284 31.265 32.500 0.083 0.000 1.262 66 K HN 0.748 nan 8.250 nan 0.000 0.492 67 I N 0.496 121.107 120.570 0.069 0.000 2.436 67 I HA 0.618 4.788 4.170 -0.000 0.000 0.289 67 I C 0.808 176.900 176.117 -0.040 0.000 1.010 67 I CA -0.133 61.199 61.300 0.053 0.000 1.098 67 I CB 1.793 39.839 38.000 0.077 0.000 1.266 67 I HN 0.262 nan 8.210 nan 0.000 0.434 68 G N 2.985 111.711 108.800 -0.124 0.000 2.349 68 G HA2 0.415 4.374 3.960 -0.000 0.000 0.294 68 G HA3 0.415 4.374 3.960 -0.000 0.000 0.294 68 G C 0.411 175.200 174.900 -0.185 0.000 1.380 68 G CA -0.081 44.942 45.100 -0.128 0.000 0.811 68 G HN 0.696 nan 8.290 nan 0.000 0.519 69 G N 0.210 108.926 108.800 -0.140 0.000 2.586 69 G HA2 0.093 4.052 3.960 -0.000 0.000 0.218 69 G HA3 0.093 4.052 3.960 -0.000 0.000 0.218 69 G C 2.068 176.860 174.900 -0.180 0.000 1.216 69 G CA 2.846 47.862 45.100 -0.140 0.000 0.786 69 G HN 1.674 nan 8.290 nan 0.000 0.583 70 A N 0.008 122.724 122.820 -0.172 0.000 1.898 70 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 70 A C 2.385 179.790 177.584 -0.298 0.000 1.181 70 A CA 1.991 53.914 52.037 -0.190 0.000 0.620 70 A CB -0.455 18.456 19.000 -0.148 0.000 0.819 70 A HN 0.505 nan 8.150 nan 0.000 0.442 71 Q N -0.253 119.321 119.800 -0.377 0.000 2.084 71 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 71 Q C 1.790 177.193 176.000 -0.995 0.000 0.978 71 Q CA 1.506 56.904 55.803 -0.676 0.000 0.844 71 Q CB -0.265 28.119 28.738 -0.589 0.000 0.898 71 Q HN 0.621 nan 8.270 nan 0.000 0.426 72 N N 0.562 118.840 118.700 -0.704 0.000 2.223 72 N HA -0.111 4.628 4.740 -0.000 0.000 0.185 72 N C 1.525 176.773 175.510 -0.437 0.000 1.016 72 N CA 1.021 53.605 53.050 -0.776 0.000 0.863 72 N CB -0.150 37.866 38.487 -0.786 0.000 0.983 72 N HN 0.202 nan 8.380 nan 0.000 0.429 73 R N 0.037 120.357 120.500 -0.299 0.000 2.075 73 R HA 0.007 4.346 4.340 -0.000 0.000 0.232 73 R C 2.263 178.485 176.300 -0.130 0.000 1.126 73 R CA 1.118 57.130 56.100 -0.146 0.000 0.963 73 R CB -0.365 29.864 30.300 -0.118 0.000 0.858 73 R HN 0.145 nan 8.270 nan 0.000 0.435 74 S N -0.013 115.547 115.700 -0.234 0.000 2.368 74 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 74 S C 1.826 176.393 174.600 -0.055 0.000 1.030 74 S CA 1.058 59.152 58.200 -0.177 0.000 0.999 74 S CB -0.228 62.812 63.200 -0.267 0.000 0.844 74 S HN 0.394 nan 8.310 nan 0.000 0.459 75 Y N 1.305 121.561 120.300 -0.074 0.000 2.181 75 Y HA -0.119 4.430 4.550 -0.001 0.000 0.288 75 Y C 3.063 179.002 175.900 0.064 0.000 1.146 75 Y CA 0.856 58.947 58.100 -0.016 0.000 1.164 75 Y CB -0.363 38.105 38.460 0.014 0.000 0.982 75 Y HN 0.283 nan 8.280 nan 0.000 0.515 76 S N 0.034 115.892 115.700 0.263 0.000 2.382 76 S HA -0.201 4.269 4.470 -0.000 0.000 0.228 76 S C 1.902 176.581 174.600 0.131 0.000 1.027 76 S CA 1.305 59.648 58.200 0.239 0.000 0.991 76 S CB -0.235 63.100 63.200 0.224 0.000 0.823 76 S HN 0.349 nan 8.310 nan 0.000 0.469 77 K N 0.838 121.286 120.400 0.080 0.000 2.026 77 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 77 K C 2.195 178.825 176.600 0.050 0.000 1.048 77 K CA 1.169 57.486 56.287 0.049 0.000 0.929 77 K CB -0.297 32.215 32.500 0.020 0.000 0.713 77 K HN 0.239 nan 8.250 nan 0.000 0.439 78 L N 1.536 122.791 121.223 0.054 0.000 1.994 78 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 78 L C 2.006 178.889 176.870 0.023 0.000 1.071 78 L CA 1.627 56.489 54.840 0.036 0.000 0.745 78 L CB -0.418 41.665 42.059 0.040 0.000 0.892 78 L HN 0.224 nan 8.230 nan 0.000 0.431 79 L N -1.512 119.722 121.223 0.018 0.000 2.056 79 L HA -0.232 4.107 4.340 -0.000 0.000 0.207 79 L C 2.604 179.525 176.870 0.085 0.000 1.078 79 L CA 1.233 56.072 54.840 -0.002 0.000 0.749 79 L CB -0.769 41.248 42.059 -0.070 0.000 0.901 79 L HN 0.388 nan 8.230 nan 0.000 0.433 80 C N 0.066 119.421 119.300 0.091 0.000 2.425 80 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 80 C C 2.913 177.941 174.990 0.063 0.000 1.280 80 C CA 0.794 59.860 59.018 0.080 0.000 1.744 80 C CB -1.507 26.273 27.740 0.067 0.000 1.989 80 C HN 0.705 nan 8.230 nan 0.000 0.491 81 G N 0.392 109.226 108.800 0.056 0.000 2.421 81 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 81 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 81 G C 1.568 176.507 174.900 0.065 0.000 1.171 81 G CA 0.637 45.765 45.100 0.047 0.000 0.775 81 G HN 0.516 nan 8.290 nan 0.000 0.543 82 L N -0.134 121.143 121.223 0.090 0.000 2.046 82 L HA 0.018 4.357 4.340 -0.000 0.000 0.208 82 L C 2.907 179.897 176.870 0.199 0.000 1.077 82 L CA 0.552 55.484 54.840 0.154 0.000 0.747 82 L CB -0.327 41.830 42.059 0.164 0.000 0.896 82 L HN 0.185 nan 8.230 nan 0.000 0.432 83 L N -0.718 120.614 121.223 0.182 0.000 2.093 83 L HA -0.177 4.162 4.340 -0.000 0.000 0.208 83 L C 2.813 179.707 176.870 0.040 0.000 1.085 83 L CA 1.045 55.970 54.840 0.142 0.000 0.755 83 L CB -0.690 41.453 42.059 0.141 0.000 0.904 83 L HN 0.242 nan 8.230 nan 0.000 0.435 84 A N -0.164 122.677 122.820 0.034 0.000 1.872 84 A HA -0.230 4.090 4.320 -0.000 0.000 0.214 84 A C 2.279 179.861 177.584 -0.004 0.000 1.187 84 A CA 1.675 53.712 52.037 0.001 0.000 0.614 84 A CB -0.432 18.569 19.000 0.002 0.000 0.826 84 A HN 0.444 nan 8.150 nan 0.000 0.442 85 E N -0.842 119.368 120.200 0.017 0.000 2.047 85 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 85 E C 2.139 178.735 176.600 -0.007 0.000 0.987 85 E CA 0.914 57.322 56.400 0.013 0.000 0.799 85 E CB 0.007 29.728 29.700 0.035 0.000 0.752 85 E HN 0.333 nan 8.360 nan 0.000 0.449 86 R N -0.149 120.345 120.500 -0.010 0.000 2.112 86 R HA 0.112 4.452 4.340 -0.000 0.000 0.216 86 R C 2.102 178.275 176.300 -0.212 0.000 1.080 86 R CA 0.627 56.666 56.100 -0.103 0.000 0.996 86 R CB -0.159 30.067 30.300 -0.123 0.000 0.902 86 R HN 0.295 nan 8.270 nan 0.000 0.449 87 L N 0.526 121.632 121.223 -0.196 0.000 2.693 87 L HA 0.276 4.616 4.340 -0.000 0.000 0.235 87 L C -0.075 176.730 176.870 -0.108 0.000 1.127 87 L CA -0.291 54.433 54.840 -0.193 0.000 0.914 87 L CB 0.289 42.219 42.059 -0.214 0.000 1.193 87 L HN -0.040 nan 8.230 nan 0.000 0.502 88 R N 0.799 121.253 120.500 -0.078 0.000 3.531 88 R HA -0.126 4.214 4.340 -0.000 0.000 0.280 88 R C -0.450 175.813 176.300 -0.061 0.000 1.130 88 R CA 0.666 56.731 56.100 -0.058 0.000 0.757 88 R CB -2.697 27.569 30.300 -0.057 0.000 1.218 88 R HN 0.342 nan 8.270 nan 0.000 0.454 89 I N 0.893 121.427 120.570 -0.060 0.000 2.336 89 I HA 0.121 4.291 4.170 -0.000 0.000 0.292 89 I C 0.785 176.853 176.117 -0.080 0.000 0.991 89 I CA -0.402 60.852 61.300 -0.076 0.000 1.227 89 I CB 1.682 39.639 38.000 -0.071 0.000 1.366 89 I HN -0.064 nan 8.210 nan 0.000 0.466 90 S N 7.928 123.563 115.700 -0.107 0.000 2.537 90 S HA 0.063 4.533 4.470 -0.000 0.000 0.286 90 S C -1.514 173.008 174.600 -0.130 0.000 1.299 90 S CA -0.794 57.343 58.200 -0.106 0.000 1.067 90 S CB 0.776 63.905 63.200 -0.118 0.000 0.864 90 S HN 0.471 nan 8.310 nan 0.000 0.494 91 P HA -0.148 nan 4.420 nan 0.000 0.217 91 P C 0.808 178.044 177.300 -0.106 0.000 1.148 91 P CA 1.010 64.073 63.100 -0.062 0.000 0.828 91 P CB -0.020 31.670 31.700 -0.016 0.000 0.783 92 D N -1.592 118.728 120.400 -0.134 0.000 2.336 92 D HA -0.078 4.562 4.640 -0.000 0.000 0.229 92 D C 0.918 176.953 176.300 -0.443 0.000 1.061 92 D CA 0.384 54.291 54.000 -0.154 0.000 0.875 92 D CB -0.557 40.201 40.800 -0.069 0.000 0.904 92 D HN 0.168 nan 8.370 nan 0.000 0.525 93 R N -0.100 120.006 120.500 -0.656 0.000 2.662 93 R HA 0.326 4.666 4.340 -0.000 0.000 0.396 93 R C -0.935 174.708 176.300 -1.094 0.000 1.096 93 R CA -0.250 55.009 56.100 -1.402 0.000 1.081 93 R CB 1.508 31.311 30.300 -0.830 0.000 1.382 93 R HN -0.007 nan 8.270 nan 0.000 0.580 94 V N 0.907 120.461 119.914 -0.601 0.000 2.588 94 V HA 0.403 4.523 4.120 -0.000 0.000 0.304 94 V C -0.831 175.317 176.094 0.091 0.000 1.042 94 V CA -0.739 61.456 62.300 -0.176 0.000 0.877 94 V CB 2.089 33.892 31.823 -0.034 0.000 0.996 94 V HN 0.192 nan 8.190 nan 0.000 0.425 95 Y N 4.487 124.907 120.300 0.200 0.000 2.409 95 Y HA 0.680 5.226 4.550 -0.007 0.000 0.343 95 Y C -0.172 175.768 175.900 0.067 0.000 0.973 95 Y CA -1.044 57.159 58.100 0.172 0.000 1.064 95 Y CB 2.399 40.975 38.460 0.193 0.000 1.207 95 Y HN 0.452 nan 8.280 nan 0.000 0.452 96 I N 3.571 124.237 120.570 0.160 0.000 2.468 96 I HA 0.228 4.398 4.170 -0.000 0.000 0.285 96 I C -1.062 174.862 176.117 -0.322 0.000 1.039 96 I CA -0.481 60.767 61.300 -0.085 0.000 1.074 96 I CB 1.636 39.538 38.000 -0.163 0.000 1.228 96 I HN 0.607 nan 8.210 nan 0.000 0.436 97 N N 5.490 124.009 118.700 -0.302 0.000 2.434 97 N HA 0.397 5.137 4.740 -0.000 0.000 0.272 97 N C -1.428 173.668 175.510 -0.690 0.000 1.040 97 N CA -0.451 52.346 53.050 -0.421 0.000 0.956 97 N CB 0.945 39.285 38.487 -0.245 0.000 1.108 97 N HN 0.389 nan 8.380 nan 0.000 0.481 98 Y N 1.871 121.895 120.300 -0.460 0.000 2.342 98 Y HA 0.342 4.891 4.550 -0.001 0.000 0.334 98 Y C -0.707 174.799 175.900 -0.657 0.000 1.067 98 Y CA -0.580 57.303 58.100 -0.362 0.000 1.128 98 Y CB 0.870 39.258 38.460 -0.120 0.000 1.200 98 Y HN 0.431 nan 8.280 nan 0.000 0.464 99 Y N 1.330 121.621 120.300 -0.016 0.000 2.338 99 Y HA 0.216 4.766 4.550 -0.001 0.000 0.333 99 Y C -0.608 175.320 175.900 0.046 0.000 0.968 99 Y CA -1.401 56.674 58.100 -0.042 0.000 1.123 99 Y CB 1.446 39.780 38.460 -0.209 0.000 1.165 99 Y HN 0.500 nan 8.280 nan 0.000 0.452 100 D N 4.427 124.932 120.400 0.176 0.000 2.411 100 D HA 0.207 4.847 4.640 -0.000 0.000 0.225 100 D C -0.542 175.843 176.300 0.142 0.000 1.156 100 D CA -0.188 53.890 54.000 0.130 0.000 0.874 100 D CB 0.539 41.386 40.800 0.079 0.000 1.034 100 D HN 0.326 nan 8.370 nan 0.000 0.502 101 M N 2.386 122.074 119.600 0.147 0.000 2.249 101 M HA 0.243 4.723 4.480 -0.000 0.000 0.351 101 M C 0.215 176.567 176.300 0.087 0.000 1.180 101 M CA -0.611 54.770 55.300 0.134 0.000 1.127 101 M CB 0.586 33.275 32.600 0.149 0.000 1.546 101 M HN 0.157 nan 8.290 nan 0.000 0.461 102 N N 1.136 119.887 118.700 0.086 0.000 2.529 102 N HA 0.318 5.057 4.740 -0.000 0.000 0.278 102 N C 0.873 176.436 175.510 0.087 0.000 1.146 102 N CA -0.050 53.042 53.050 0.071 0.000 0.980 102 N CB 1.053 39.581 38.487 0.068 0.000 1.124 102 N HN 0.743 nan 8.380 nan 0.000 0.458 103 A N 1.982 124.852 122.820 0.084 0.000 1.978 103 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 103 A C 1.901 179.591 177.584 0.177 0.000 1.170 103 A CA 2.037 54.157 52.037 0.139 0.000 0.636 103 A CB -0.770 18.306 19.000 0.127 0.000 0.810 103 A HN 0.710 nan 8.150 nan 0.000 0.448 104 A N -0.469 122.424 122.820 0.121 0.000 2.121 104 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 104 A C 1.390 179.034 177.584 0.100 0.000 1.154 104 A CA 1.253 53.352 52.037 0.104 0.000 0.679 104 A CB -0.320 18.724 19.000 0.073 0.000 0.795 104 A HN 0.490 nan 8.150 nan 0.000 0.458 105 N N -0.250 118.514 118.700 0.107 0.000 2.251 105 N HA 0.201 4.941 4.740 -0.000 0.000 0.217 105 N C -0.884 174.696 175.510 0.117 0.000 1.124 105 N CA 0.300 53.406 53.050 0.094 0.000 0.843 105 N CB 1.009 39.544 38.487 0.080 0.000 1.024 105 N HN 0.141 nan 8.380 nan 0.000 0.501 106 V N 0.170 120.190 119.914 0.177 0.000 2.409 106 V HA 0.568 4.688 4.120 -0.000 0.000 0.290 106 V C 0.565 176.809 176.094 0.250 0.000 1.017 106 V CA -1.133 61.312 62.300 0.242 0.000 0.841 106 V CB 1.489 33.530 31.823 0.364 0.000 1.003 106 V HN 0.117 nan 8.190 nan 0.000 0.426 107 G N 3.085 111.983 108.800 0.164 0.000 2.420 107 G HA2 0.566 4.526 3.960 -0.000 0.000 0.284 107 G HA3 0.566 4.526 3.960 -0.000 0.000 0.284 107 G C -1.479 173.520 174.900 0.165 0.000 1.177 107 G CA -0.374 44.787 45.100 0.101 0.000 0.841 107 G HN 0.867 nan 8.290 nan 0.000 0.527 108 W N 2.136 123.318 121.300 -0.197 0.000 3.901 108 W HA 0.370 5.029 4.660 -0.001 0.000 0.274 108 W C -0.118 176.262 176.519 -0.233 0.000 1.278 108 W CA -0.814 56.396 57.345 -0.224 0.000 1.235 108 W CB 0.476 29.689 29.460 -0.412 0.000 1.261 108 W HN 0.805 nan 8.180 nan 0.000 0.546 109 N N 4.755 122.833 118.700 -1.036 0.000 2.705 109 N HA -0.331 4.409 4.740 -0.000 0.000 0.255 109 N C 0.259 175.456 175.510 -0.521 0.000 1.008 109 N CA 1.659 54.091 53.050 -1.030 0.000 0.742 109 N CB -0.951 36.423 38.487 -1.855 0.000 0.906 109 N HN 0.903 nan 8.380 nan 0.000 0.541 110 N N -1.768 116.739 118.700 -0.323 0.000 2.863 110 N HA -0.225 4.514 4.740 -0.000 0.000 0.245 110 N C -0.402 175.021 175.510 -0.146 0.000 1.001 110 N CA 1.242 54.174 53.050 -0.196 0.000 0.901 110 N CB -0.789 37.590 38.487 -0.181 0.000 1.124 110 N HN 0.533 nan 8.380 nan 0.000 0.582 111 S N -2.153 113.456 115.700 -0.151 0.000 3.287 111 S HA 0.733 5.203 4.470 -0.000 0.000 0.324 111 S C -0.723 173.839 174.600 -0.063 0.000 1.205 111 S CA 0.120 58.269 58.200 -0.086 0.000 1.020 111 S CB 1.136 64.291 63.200 -0.076 0.000 1.398 111 S HN 0.282 nan 8.310 nan 0.000 0.679 112 T N -1.149 113.386 114.554 -0.032 0.000 2.858 112 T HA 0.630 4.979 4.350 -0.000 0.000 0.285 112 T C -0.052 174.634 174.700 -0.023 0.000 1.052 112 T CA -0.459 61.640 62.100 -0.001 0.000 1.009 112 T CB 0.509 69.419 68.868 0.070 0.000 1.241 112 T HN 0.365 nan 8.240 nan 0.000 0.542 113 F N 0.952 120.989 119.950 0.146 0.000 2.797 113 F HA 0.479 5.006 4.527 -0.001 0.000 0.302 113 F C 1.962 177.807 175.800 0.075 0.000 1.130 113 F CA -0.169 57.901 58.000 0.117 0.000 1.387 113 F CB -0.366 38.669 39.000 0.058 0.000 1.107 113 F HN 0.792 nan 8.300 nan 0.000 0.577 114 A N 0.000 122.941 122.820 0.202 0.000 2.254 114 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 114 A CA 0.000 52.117 52.037 0.134 0.000 0.836 114 A CB 0.000 19.056 19.000 0.094 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486