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_B 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 0.000 177.330 177.300 0.049 0.000 1.155 1 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 1 P CB 0.000 31.680 31.700 -0.034 0.000 0.726 2 M N 2.390 122.060 119.600 0.117 0.000 2.204 2 M HA 0.644 5.123 4.480 -0.002 0.000 0.293 2 M C -2.022 174.428 176.300 0.250 0.000 0.994 2 M CA -0.651 54.734 55.300 0.143 0.000 0.925 2 M CB 1.529 34.174 32.600 0.075 0.000 1.577 2 M HN 0.408 nan 8.290 nan 0.000 0.439 3 F N 6.681 126.668 119.950 0.063 0.000 2.493 3 F HA 0.721 5.247 4.527 -0.002 0.000 0.329 3 F C -1.731 174.112 175.800 0.072 0.000 1.126 3 F CA -0.783 57.251 58.000 0.056 0.000 0.937 3 F CB 1.070 40.068 39.000 -0.004 0.000 1.146 3 F HN 0.486 nan 8.300 nan 0.000 0.442 4 I N 6.612 126.761 120.570 -0.702 0.000 2.465 4 I HA 0.519 4.688 4.170 -0.002 0.000 0.291 4 I C -1.241 174.386 176.117 -0.817 0.000 1.014 4 I CA -1.115 59.848 61.300 -0.562 0.000 1.093 4 I CB 2.081 39.938 38.000 -0.238 0.000 1.267 4 I HN 0.251 nan 8.210 nan 0.000 0.431 5 V N 5.689 125.261 119.914 -0.570 0.000 2.483 5 V HA 0.395 4.513 4.120 -0.002 0.000 0.297 5 V C -0.437 175.541 176.094 -0.192 0.000 1.027 5 V CA -0.670 61.431 62.300 -0.332 0.000 0.855 5 V CB 1.921 33.693 31.823 -0.084 0.000 0.995 5 V HN 0.666 nan 8.190 nan 0.000 0.424 6 N N 2.325 120.946 118.700 -0.132 0.000 2.392 6 N HA 0.612 5.350 4.740 -0.002 0.000 0.283 6 N C -0.700 174.792 175.510 -0.030 0.000 1.003 6 N CA -0.073 52.922 53.050 -0.090 0.000 0.892 6 N CB 2.324 40.764 38.487 -0.078 0.000 1.193 6 N HN 0.708 nan 8.380 nan 0.000 0.487 7 T N 0.149 114.690 114.554 -0.022 0.000 2.868 7 T HA 0.197 4.546 4.350 -0.002 0.000 0.306 7 T C 0.372 175.066 174.700 -0.010 0.000 1.224 7 T CA -0.682 61.413 62.100 -0.008 0.000 1.012 7 T CB 0.736 69.599 68.868 -0.008 0.000 1.221 7 T HN 0.568 nan 8.240 nan 0.000 0.499 8 N N 1.911 120.607 118.700 -0.008 0.000 2.398 8 N HA 0.059 4.798 4.740 -0.002 0.000 0.188 8 N C 0.427 175.927 175.510 -0.017 0.000 1.122 8 N CA 0.008 53.053 53.050 -0.008 0.000 0.866 8 N CB -0.320 38.167 38.487 -0.001 0.000 0.970 8 N HN 0.313 nan 8.380 nan 0.000 0.462 9 V N 3.418 123.316 119.914 -0.028 0.000 2.655 9 V HA 0.130 4.249 4.120 -0.002 0.000 0.300 9 V C -1.773 174.300 176.094 -0.034 0.000 1.044 9 V CA -1.108 61.168 62.300 -0.040 0.000 1.095 9 V CB 0.792 32.578 31.823 -0.062 0.000 0.952 9 V HN 0.227 nan 8.190 nan 0.000 0.485 10 P HA 0.102 nan 4.420 nan 0.000 0.271 10 P C 0.345 177.629 177.300 -0.027 0.000 1.218 10 P CA -0.411 62.674 63.100 -0.024 0.000 0.780 10 P CB 0.848 32.535 31.700 -0.021 0.000 0.901 11 R N 4.094 124.586 120.500 -0.014 0.000 2.119 11 R HA -0.202 4.137 4.340 -0.002 0.000 0.246 11 R C 2.060 178.351 176.300 -0.015 0.000 1.146 11 R CA 2.509 58.605 56.100 -0.007 0.000 0.962 11 R CB -1.822 28.482 30.300 0.007 0.000 0.863 11 R HN 0.537 nan 8.270 nan 0.000 0.442 12 A N -0.826 121.985 122.820 -0.015 0.000 2.125 12 A HA -0.051 4.268 4.320 -0.002 0.000 0.219 12 A C 1.960 179.525 177.584 -0.032 0.000 1.156 12 A CA 1.691 53.718 52.037 -0.017 0.000 0.671 12 A CB -0.366 18.626 19.000 -0.013 0.000 0.794 12 A HN 0.418 nan 8.150 nan 0.000 0.459 13 S N -0.779 114.893 115.700 -0.048 0.000 2.575 13 S HA 0.163 4.631 4.470 -0.002 0.000 0.215 13 S C 0.357 174.886 174.600 -0.118 0.000 0.966 13 S CA -0.109 58.048 58.200 -0.072 0.000 0.911 13 S CB 0.073 63.230 63.200 -0.072 0.000 0.780 13 S HN 0.219 nan 8.310 nan 0.000 0.514 14 V N 5.551 125.398 119.914 -0.113 0.000 2.389 14 V HA 0.236 4.355 4.120 -0.002 0.000 0.264 14 V C -1.906 174.129 176.094 -0.099 0.000 1.049 14 V CA -2.018 60.175 62.300 -0.180 0.000 0.932 14 V CB 0.446 32.211 31.823 -0.098 0.000 1.011 14 V HN 0.218 nan 8.190 nan 0.000 0.475 15 P HA 0.157 nan 4.420 nan 0.000 0.271 15 P C -0.538 176.800 177.300 0.063 0.000 1.218 15 P CA -0.451 62.637 63.100 -0.020 0.000 0.780 15 P CB 0.810 32.497 31.700 -0.022 0.000 0.901 16 D N 0.864 121.298 120.400 0.057 0.000 2.443 16 D HA 0.252 4.890 4.640 -0.002 0.000 0.239 16 D C 1.644 178.006 176.300 0.103 0.000 1.136 16 D CA 1.658 55.703 54.000 0.075 0.000 0.879 16 D CB -0.070 40.759 40.800 0.049 0.000 1.195 16 D HN 0.710 nan 8.370 nan 0.000 0.443 17 G N 1.494 110.361 108.800 0.112 0.000 2.176 17 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.253 17 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.253 17 G C 0.923 175.917 174.900 0.157 0.000 0.979 17 G CA 0.283 45.447 45.100 0.107 0.000 0.641 17 G HN 0.465 nan 8.290 nan 0.000 0.530 18 F N 0.891 120.861 119.950 0.033 0.000 2.126 18 F HA 0.117 4.643 4.527 -0.003 0.000 0.299 18 F C 2.393 178.226 175.800 0.055 0.000 1.096 18 F CA 2.161 60.186 58.000 0.042 0.000 1.255 18 F CB -0.330 38.699 39.000 0.047 0.000 0.997 18 F HN 0.165 nan 8.300 nan 0.000 0.479 19 L N -0.437 120.795 121.223 0.015 0.000 2.093 19 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 19 L C 2.557 179.378 176.870 -0.081 0.000 1.085 19 L CA 1.724 56.518 54.840 -0.078 0.000 0.755 19 L CB -1.308 40.769 42.059 0.031 0.000 0.904 19 L HN 0.020 nan 8.230 nan 0.000 0.435 20 S N -1.056 114.627 115.700 -0.028 0.000 2.383 20 S HA -0.207 4.262 4.470 -0.002 0.000 0.227 20 S C 1.943 176.512 174.600 -0.052 0.000 1.026 20 S CA 1.180 59.365 58.200 -0.025 0.000 0.981 20 S CB -0.157 63.045 63.200 0.004 0.000 0.818 20 S HN 0.498 nan 8.310 nan 0.000 0.472 21 E N 1.120 121.282 120.200 -0.062 0.000 2.077 21 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 21 E C 1.948 178.463 176.600 -0.142 0.000 0.989 21 E CA 0.854 57.212 56.400 -0.070 0.000 0.800 21 E CB -0.159 29.530 29.700 -0.018 0.000 0.746 21 E HN 0.408 nan 8.360 nan 0.000 0.452 22 L N 0.382 121.449 121.223 -0.261 0.000 2.046 22 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 22 L C 2.663 179.433 176.870 -0.167 0.000 1.077 22 L CA 1.631 56.303 54.840 -0.279 0.000 0.747 22 L CB -0.615 41.237 42.059 -0.344 0.000 0.896 22 L HN 0.239 nan 8.230 nan 0.000 0.432 23 T N -0.875 113.612 114.554 -0.111 0.000 2.652 23 T HA -0.251 4.097 4.350 -0.002 0.000 0.267 23 T C 1.892 176.554 174.700 -0.065 0.000 1.039 23 T CA 1.482 63.542 62.100 -0.066 0.000 1.153 23 T CB -0.220 68.625 68.868 -0.039 0.000 0.863 23 T HN 0.388 nan 8.240 nan 0.000 0.428 24 Q N 0.407 120.172 119.800 -0.059 0.000 2.050 24 Q HA -0.107 4.232 4.340 -0.002 0.000 0.202 24 Q C 2.734 178.702 176.000 -0.054 0.000 0.980 24 Q CA 1.030 56.806 55.803 -0.045 0.000 0.840 24 Q CB -0.125 28.593 28.738 -0.033 0.000 0.898 24 Q HN 0.444 nan 8.270 nan 0.000 0.424 25 Q N 0.374 120.130 119.800 -0.073 0.000 2.124 25 Q HA -0.094 4.245 4.340 -0.002 0.000 0.202 25 Q C 2.189 178.131 176.000 -0.096 0.000 0.977 25 Q CA 1.044 56.802 55.803 -0.076 0.000 0.850 25 Q CB -0.094 28.589 28.738 -0.092 0.000 0.901 25 Q HN 0.438 nan 8.270 nan 0.000 0.429 26 L N -0.035 121.107 121.223 -0.134 0.000 2.109 26 L HA -0.107 4.231 4.340 -0.002 0.000 0.207 26 L C 2.439 179.245 176.870 -0.107 0.000 1.086 26 L CA 0.815 55.556 54.840 -0.164 0.000 0.760 26 L CB -0.536 41.411 42.059 -0.187 0.000 0.910 26 L HN 0.108 nan 8.230 nan 0.000 0.437 27 A N -0.608 122.171 122.820 -0.068 0.000 1.877 27 A HA -0.224 4.095 4.320 -0.002 0.000 0.216 27 A C 2.258 179.827 177.584 -0.025 0.000 1.186 27 A CA 1.326 53.340 52.037 -0.037 0.000 0.620 27 A CB -0.367 18.618 19.000 -0.025 0.000 0.822 27 A HN 0.370 nan 8.150 nan 0.000 0.443 28 Q N -0.560 119.225 119.800 -0.025 0.000 2.050 28 Q HA -0.132 4.206 4.340 -0.002 0.000 0.202 28 Q C 2.486 178.492 176.000 0.010 0.000 0.980 28 Q CA 1.745 57.544 55.803 -0.008 0.000 0.840 28 Q CB -0.738 27.994 28.738 -0.010 0.000 0.898 28 Q HN 0.650 nan 8.270 nan 0.000 0.424 29 A N 0.899 123.725 122.820 0.010 0.000 1.898 29 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 29 A C 2.258 179.931 177.584 0.148 0.000 1.181 29 A CA 2.198 54.287 52.037 0.087 0.000 0.620 29 A CB -0.701 18.355 19.000 0.095 0.000 0.819 29 A HN 0.541 nan 8.150 nan 0.000 0.442 30 T N -4.743 109.824 114.554 0.021 0.000 3.067 30 T HA 0.375 4.724 4.350 -0.002 0.000 0.257 30 T C 1.526 176.245 174.700 0.032 0.000 1.105 30 T CA 1.147 63.267 62.100 0.033 0.000 1.104 30 T CB 0.004 68.815 68.868 -0.095 0.000 0.925 30 T HN 1.696 nan 8.240 nan 0.000 0.498 31 G N 1.619 110.429 108.800 0.016 0.000 2.184 31 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.264 31 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.264 31 G C 0.089 174.991 174.900 0.003 0.000 0.975 31 G CA 0.164 45.271 45.100 0.011 0.000 0.642 31 G HN 0.597 nan 8.290 nan 0.000 0.536 32 K N 0.823 121.220 120.400 -0.006 0.000 2.185 32 K HA 0.389 4.708 4.320 -0.002 0.000 0.271 32 K C -2.364 174.266 176.600 0.049 0.000 1.013 32 K CA -1.790 54.497 56.287 0.000 0.000 0.943 32 K CB 0.754 33.234 32.500 -0.032 0.000 0.998 32 K HN 0.040 nan 8.250 nan 0.000 0.468 33 P HA 0.033 nan 4.420 nan 0.000 0.265 33 P C -1.990 175.352 177.300 0.071 0.000 1.193 33 P CA -0.940 62.234 63.100 0.124 0.000 0.765 33 P CB 0.149 31.992 31.700 0.237 0.000 0.823 34 P HA -0.236 nan 4.420 nan 0.000 0.217 34 P C 1.540 178.807 177.300 -0.054 0.000 1.148 34 P CA 1.262 64.350 63.100 -0.020 0.000 0.828 34 P CB -0.232 31.452 31.700 -0.026 0.000 0.783 35 Q N -2.406 117.313 119.800 -0.135 0.000 2.437 35 Q HA -0.152 4.187 4.340 -0.002 0.000 0.210 35 Q C 1.254 177.079 176.000 -0.291 0.000 0.972 35 Q CA 1.198 56.863 55.803 -0.230 0.000 0.903 35 Q CB -1.970 26.568 28.738 -0.333 0.000 0.967 35 Q HN 0.412 nan 8.270 nan 0.000 0.486 36 Y N 0.124 120.378 120.300 -0.077 0.000 2.457 36 Y HA 0.431 4.980 4.550 -0.003 0.000 0.263 36 Y C 0.752 176.593 175.900 -0.099 0.000 1.164 36 Y CA -1.291 56.729 58.100 -0.132 0.000 1.274 36 Y CB 0.646 38.989 38.460 -0.195 0.000 1.097 36 Y HN 0.235 nan 8.280 nan 0.000 0.523 37 I N 1.082 121.683 120.570 0.051 0.000 2.342 37 I HA 0.406 4.575 4.170 -0.002 0.000 0.291 37 I C 0.311 176.451 176.117 0.037 0.000 1.010 37 I CA -0.723 60.597 61.300 0.032 0.000 1.308 37 I CB 0.511 38.514 38.000 0.006 0.000 1.400 37 I HN -0.040 nan 8.210 nan 0.000 0.488 38 A N 7.196 130.050 122.820 0.056 0.000 2.342 38 A HA 0.812 5.130 4.320 -0.002 0.000 0.323 38 A C -0.470 177.171 177.584 0.096 0.000 1.125 38 A CA -0.496 51.580 52.037 0.065 0.000 0.785 38 A CB 1.694 20.732 19.000 0.064 0.000 1.221 38 A HN 0.581 nan 8.150 nan 0.000 0.463 39 V N 0.070 120.040 119.914 0.094 0.000 2.876 39 V HA 0.778 4.896 4.120 -0.002 0.000 0.312 39 V C -0.676 175.512 176.094 0.155 0.000 1.085 39 V CA -0.538 61.845 62.300 0.138 0.000 0.945 39 V CB 1.543 33.429 31.823 0.106 0.000 1.017 39 V HN 1.094 nan 8.190 nan 0.000 0.428 40 H N 1.715 120.787 119.070 0.003 0.000 3.017 40 H HA 0.764 5.319 4.556 -0.003 0.000 0.340 40 H C -2.160 173.155 175.328 -0.020 0.000 1.014 40 H CA -0.606 55.436 56.048 -0.011 0.000 1.341 40 H CB 2.353 32.095 29.762 -0.034 0.000 1.739 40 H HN 0.712 nan 8.280 nan 0.000 0.506 41 V N 6.026 126.039 119.914 0.166 0.000 2.487 41 V HA 0.265 4.383 4.120 -0.002 0.000 0.298 41 V C -0.429 175.670 176.094 0.008 0.000 1.028 41 V CA -0.738 61.600 62.300 0.065 0.000 0.860 41 V CB 1.679 33.646 31.823 0.241 0.000 0.991 41 V HN 0.532 nan 8.190 nan 0.000 0.427 42 V N 7.296 127.147 119.914 -0.105 0.000 2.305 42 V HA 0.391 4.510 4.120 -0.002 0.000 0.275 42 V C -2.090 173.986 176.094 -0.030 0.000 1.020 42 V CA -1.308 60.946 62.300 -0.076 0.000 0.811 42 V CB 1.369 33.089 31.823 -0.171 0.000 1.031 42 V HN 0.709 nan 8.190 nan 0.000 0.439 43 P HA 0.336 nan 4.420 nan 0.000 0.297 43 P C -0.233 177.065 177.300 -0.003 0.000 1.307 43 P CA -0.096 63.002 63.100 -0.003 0.000 0.773 43 P CB 0.799 32.499 31.700 0.001 0.000 1.265 44 D N -2.587 117.810 120.400 -0.006 0.000 2.837 44 D HA -0.120 4.519 4.640 -0.002 0.000 0.230 44 D C -0.081 176.218 176.300 -0.001 0.000 1.152 44 D CA 1.031 55.029 54.000 -0.003 0.000 0.736 44 D CB -0.721 40.080 40.800 0.001 0.000 1.084 44 D HN 0.389 nan 8.370 nan 0.000 0.429 45 Q N -0.229 119.569 119.800 -0.003 0.000 2.299 45 Q HA 0.388 4.726 4.340 -0.002 0.000 0.246 45 Q C 0.849 176.852 176.000 0.004 0.000 0.935 45 Q CA -0.243 55.559 55.803 -0.000 0.000 0.887 45 Q CB 0.962 29.698 28.738 -0.004 0.000 1.223 45 Q HN 0.349 nan 8.270 nan 0.000 0.439 46 L N 4.318 125.545 121.223 0.006 0.000 2.334 46 L HA 0.345 4.683 4.340 -0.002 0.000 0.286 46 L C 0.194 177.072 176.870 0.013 0.000 1.108 46 L CA -0.075 54.770 54.840 0.009 0.000 0.875 46 L CB -0.458 41.605 42.059 0.008 0.000 1.246 46 L HN 0.488 nan 8.230 nan 0.000 0.439 47 M N 2.093 121.704 119.600 0.019 0.000 2.683 47 M HA 0.974 5.453 4.480 -0.002 0.000 0.274 47 M C -1.335 174.988 176.300 0.039 0.000 1.272 47 M CA -0.719 54.599 55.300 0.029 0.000 0.833 47 M CB 2.583 35.206 32.600 0.038 0.000 1.708 47 M HN 0.235 nan 8.290 nan 0.000 0.463 48 A N 1.029 123.878 122.820 0.049 0.000 2.515 48 A HA 0.886 5.204 4.320 -0.002 0.000 0.298 48 A C -2.255 175.387 177.584 0.096 0.000 1.059 48 A CA -0.568 51.507 52.037 0.064 0.000 0.698 48 A CB 1.760 20.780 19.000 0.034 0.000 1.289 48 A HN 0.897 nan 8.150 nan 0.000 0.404 49 F N 1.435 121.358 119.950 -0.044 0.000 2.539 49 F HA 0.532 5.057 4.527 -0.002 0.000 0.328 49 F C 1.021 176.787 175.800 -0.057 0.000 1.148 49 F CA 0.769 58.723 58.000 -0.077 0.000 0.940 49 F CB 1.823 40.738 39.000 -0.141 0.000 1.194 49 F HN 1.484 nan 8.300 nan 0.000 0.438 50 G N 3.280 112.030 108.800 -0.083 0.000 2.179 50 G HA2 -0.039 3.919 3.960 -0.002 0.000 0.257 50 G HA3 -0.039 3.919 3.960 -0.002 0.000 0.257 50 G C 1.076 175.998 174.900 0.037 0.000 1.010 50 G CA 0.528 45.640 45.100 0.021 0.000 0.736 50 G HN 2.173 nan 8.290 nan 0.000 0.513 51 G N -1.870 106.942 108.800 0.019 0.000 2.179 51 G HA2 0.028 3.987 3.960 -0.002 0.000 0.260 51 G HA3 0.028 3.987 3.960 -0.002 0.000 0.260 51 G C 0.588 175.509 174.900 0.035 0.000 0.977 51 G CA 1.455 46.568 45.100 0.021 0.000 0.641 51 G HN 2.260 nan 8.290 nan 0.000 0.533 52 S N -0.023 115.713 115.700 0.060 0.000 2.525 52 S HA 0.644 5.112 4.470 -0.002 0.000 0.290 52 S C 1.302 175.933 174.600 0.052 0.000 1.152 52 S CA 0.734 58.965 58.200 0.052 0.000 1.072 52 S CB 1.498 64.731 63.200 0.055 0.000 1.027 52 S HN 1.261 nan 8.310 nan 0.000 0.500 53 S N 2.668 118.386 115.700 0.030 0.000 2.614 53 S HA 0.248 4.716 4.470 -0.002 0.000 0.230 53 S C 0.225 174.830 174.600 0.009 0.000 0.952 53 S CA -0.551 57.662 58.200 0.022 0.000 0.949 53 S CB -0.225 62.984 63.200 0.014 0.000 0.786 53 S HN 0.726 nan 8.310 nan 0.000 0.478 54 E N 2.769 122.972 120.200 0.004 0.000 2.409 54 E HA 0.231 4.579 4.350 -0.002 0.000 0.257 54 E C -2.577 174.005 176.600 -0.030 0.000 1.150 54 E CA -2.173 54.216 56.400 -0.017 0.000 0.942 54 E CB -0.396 29.288 29.700 -0.027 0.000 0.979 54 E HN 0.158 nan 8.360 nan 0.000 0.447 55 P HA -0.092 nan 4.420 nan 0.000 0.261 55 P C -0.521 176.725 177.300 -0.089 0.000 1.173 55 P CA 0.456 63.522 63.100 -0.057 0.000 0.760 55 P CB 0.257 31.920 31.700 -0.061 0.000 0.783 56 C N 1.469 120.726 119.300 -0.072 0.000 3.332 56 C HA 0.954 5.412 4.460 -0.002 0.000 0.329 56 C C -1.184 173.780 174.990 -0.043 0.000 1.434 56 C CA -1.016 57.936 59.018 -0.111 0.000 1.314 56 C CB 1.214 28.917 27.740 -0.061 0.000 1.664 56 C HN 0.654 nan 8.230 nan 0.000 0.457 57 A N 0.776 123.578 122.820 -0.030 0.000 2.547 57 A HA 0.812 5.131 4.320 -0.002 0.000 0.297 57 A C -1.591 176.044 177.584 0.086 0.000 1.056 57 A CA -0.440 51.614 52.037 0.028 0.000 0.688 57 A CB 1.005 20.026 19.000 0.036 0.000 1.282 57 A HN 1.104 nan 8.150 nan 0.000 0.400 58 L N 1.653 122.926 121.223 0.083 0.000 2.319 58 L HA 0.587 4.925 4.340 -0.002 0.000 0.281 58 L C -0.719 176.172 176.870 0.034 0.000 1.005 58 L CA -0.504 54.406 54.840 0.118 0.000 0.828 58 L CB 1.446 43.574 42.059 0.114 0.000 1.227 58 L HN 0.816 nan 8.230 nan 0.000 0.415 59 C N 0.895 120.218 119.300 0.038 0.000 2.973 59 C HA 0.900 5.359 4.460 -0.002 0.000 0.329 59 C C 0.055 175.010 174.990 -0.059 0.000 1.327 59 C CA -0.813 58.155 59.018 -0.083 0.000 1.632 59 C CB 2.023 29.745 27.740 -0.030 0.000 2.098 59 C HN 0.845 nan 8.230 nan 0.000 0.469 60 S N 0.261 115.891 115.700 -0.117 0.000 2.536 60 S HA 0.780 5.249 4.470 -0.002 0.000 0.271 60 S C -1.572 173.092 174.600 0.107 0.000 1.134 60 S CA -0.538 57.672 58.200 0.018 0.000 0.897 60 S CB 1.521 64.844 63.200 0.204 0.000 1.094 60 S HN 0.887 nan 8.310 nan 0.000 0.473 61 L N 2.391 123.674 121.223 0.099 0.000 2.404 61 L HA 0.661 4.999 4.340 -0.002 0.000 0.272 61 L C -1.705 175.292 176.870 0.212 0.000 0.980 61 L CA -0.126 54.871 54.840 0.261 0.000 0.836 61 L CB 1.194 43.415 42.059 0.270 0.000 1.238 61 L HN 0.960 nan 8.230 nan 0.000 0.408 62 H N 2.510 121.712 119.070 0.220 0.000 2.457 62 H HA 0.844 5.398 4.556 -0.002 0.000 0.335 62 H C -0.652 174.737 175.328 0.103 0.000 1.115 62 H CA -0.294 55.873 56.048 0.198 0.000 1.219 62 H CB 1.902 31.726 29.762 0.103 0.000 1.471 62 H HN 0.595 nan 8.280 nan 0.000 0.491 63 S N 2.061 117.872 115.700 0.186 0.000 2.537 63 S HA 0.416 4.884 4.470 -0.002 0.000 0.270 63 S C -1.108 173.505 174.600 0.022 0.000 1.142 63 S CA -0.788 57.447 58.200 0.059 0.000 0.870 63 S CB 0.756 63.981 63.200 0.040 0.000 1.112 63 S HN 0.556 nan 8.310 nan 0.000 0.466 64 I N 4.312 124.834 120.570 -0.079 0.000 2.278 64 I HA 0.490 4.659 4.170 -0.002 0.000 0.296 64 I C 1.052 177.127 176.117 -0.069 0.000 1.121 64 I CA 0.557 61.802 61.300 -0.092 0.000 1.267 64 I CB -0.162 37.709 38.000 -0.215 0.000 1.447 64 I HN 1.021 nan 8.210 nan 0.000 0.509 65 G N 5.608 114.399 108.800 -0.016 0.000 2.782 65 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.228 65 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.228 65 G C 0.292 175.203 174.900 0.019 0.000 1.372 65 G CA -0.652 44.444 45.100 -0.007 0.000 0.862 65 G HN 0.590 nan 8.290 nan 0.000 0.547 66 K N -2.124 118.292 120.400 0.026 0.000 3.281 66 K HA -0.165 4.154 4.320 -0.002 0.000 0.295 66 K C 0.351 177.035 176.600 0.140 0.000 1.233 66 K CA 1.654 57.987 56.287 0.077 0.000 0.866 66 K CB -1.431 31.127 32.500 0.098 0.000 1.265 66 K HN 0.840 nan 8.250 nan 0.000 0.482 67 I N 0.417 121.027 120.570 0.066 0.000 2.436 67 I HA 0.650 4.818 4.170 -0.002 0.000 0.289 67 I C 0.877 176.962 176.117 -0.052 0.000 1.010 67 I CA -0.139 61.187 61.300 0.043 0.000 1.098 67 I CB 1.761 39.805 38.000 0.073 0.000 1.266 67 I HN 0.250 nan 8.210 nan 0.000 0.434 68 G N 2.992 111.707 108.800 -0.142 0.000 2.356 68 G HA2 0.414 4.373 3.960 -0.002 0.000 0.294 68 G HA3 0.414 4.373 3.960 -0.002 0.000 0.294 68 G C 0.417 175.197 174.900 -0.200 0.000 1.423 68 G CA -0.089 44.926 45.100 -0.141 0.000 0.806 68 G HN 0.695 nan 8.290 nan 0.000 0.527 69 G N 0.217 108.928 108.800 -0.149 0.000 2.586 69 G HA2 0.087 4.046 3.960 -0.002 0.000 0.218 69 G HA3 0.087 4.046 3.960 -0.002 0.000 0.218 69 G C 2.067 176.852 174.900 -0.190 0.000 1.216 69 G CA 2.834 47.845 45.100 -0.149 0.000 0.786 69 G HN 1.672 nan 8.290 nan 0.000 0.583 70 A N 0.020 122.732 122.820 -0.180 0.000 1.898 70 A HA -0.045 4.273 4.320 -0.002 0.000 0.216 70 A C 2.386 179.787 177.584 -0.305 0.000 1.181 70 A CA 1.984 53.905 52.037 -0.194 0.000 0.620 70 A CB -0.453 18.459 19.000 -0.147 0.000 0.819 70 A HN 0.507 nan 8.150 nan 0.000 0.442 71 Q N -0.262 119.303 119.800 -0.391 0.000 2.084 71 Q HA -0.176 4.162 4.340 -0.002 0.000 0.202 71 Q C 1.775 177.130 176.000 -1.074 0.000 0.978 71 Q CA 1.479 56.860 55.803 -0.704 0.000 0.844 71 Q CB -0.271 28.093 28.738 -0.623 0.000 0.898 71 Q HN 0.620 nan 8.270 nan 0.000 0.426 72 N N 0.619 118.852 118.700 -0.778 0.000 2.223 72 N HA -0.109 4.630 4.740 -0.002 0.000 0.185 72 N C 1.538 176.761 175.510 -0.478 0.000 1.016 72 N CA 1.008 53.550 53.050 -0.847 0.000 0.863 72 N CB -0.159 37.832 38.487 -0.827 0.000 0.983 72 N HN 0.205 nan 8.380 nan 0.000 0.429 73 R N 0.078 120.384 120.500 -0.322 0.000 2.081 73 R HA -0.008 4.330 4.340 -0.002 0.000 0.235 73 R C 2.273 178.493 176.300 -0.134 0.000 1.131 73 R CA 1.204 57.209 56.100 -0.159 0.000 0.960 73 R CB -0.391 29.834 30.300 -0.127 0.000 0.856 73 R HN 0.152 nan 8.270 nan 0.000 0.436 74 S N 0.002 115.564 115.700 -0.230 0.000 2.368 74 S HA -0.135 4.334 4.470 -0.002 0.000 0.225 74 S C 1.844 176.433 174.600 -0.018 0.000 1.030 74 S CA 1.033 59.142 58.200 -0.151 0.000 0.999 74 S CB -0.228 62.842 63.200 -0.217 0.000 0.844 74 S HN 0.404 nan 8.310 nan 0.000 0.459 75 Y N 1.286 121.542 120.300 -0.073 0.000 2.181 75 Y HA -0.108 4.440 4.550 -0.002 0.000 0.288 75 Y C 3.065 179.005 175.900 0.067 0.000 1.146 75 Y CA 0.783 58.874 58.100 -0.014 0.000 1.164 75 Y CB -0.363 38.102 38.460 0.008 0.000 0.982 75 Y HN 0.290 nan 8.280 nan 0.000 0.515 76 S N 0.088 115.941 115.700 0.255 0.000 2.368 76 S HA -0.196 4.273 4.470 -0.002 0.000 0.225 76 S C 1.896 176.574 174.600 0.130 0.000 1.030 76 S CA 1.253 59.595 58.200 0.237 0.000 0.999 76 S CB -0.233 63.098 63.200 0.219 0.000 0.844 76 S HN 0.344 nan 8.310 nan 0.000 0.459 77 K N 0.835 121.283 120.400 0.081 0.000 2.026 77 K HA -0.103 4.216 4.320 -0.002 0.000 0.208 77 K C 2.193 178.823 176.600 0.050 0.000 1.048 77 K CA 1.183 57.500 56.287 0.050 0.000 0.929 77 K CB -0.302 32.212 32.500 0.023 0.000 0.713 77 K HN 0.237 nan 8.250 nan 0.000 0.439 78 L N 1.541 122.797 121.223 0.056 0.000 1.989 78 L HA -0.169 4.169 4.340 -0.002 0.000 0.211 78 L C 2.016 178.895 176.870 0.015 0.000 1.071 78 L CA 1.651 56.511 54.840 0.033 0.000 0.749 78 L CB -0.427 41.653 42.059 0.036 0.000 0.890 78 L HN 0.219 nan 8.230 nan 0.000 0.431 79 L N -1.542 119.688 121.223 0.011 0.000 2.056 79 L HA -0.229 4.110 4.340 -0.002 0.000 0.207 79 L C 2.606 179.518 176.870 0.070 0.000 1.078 79 L CA 1.193 56.022 54.840 -0.018 0.000 0.749 79 L CB -0.790 41.221 42.059 -0.081 0.000 0.901 79 L HN 0.388 nan 8.230 nan 0.000 0.433 80 C N 0.115 119.465 119.300 0.083 0.000 2.440 80 C HA -0.074 4.385 4.460 -0.002 0.000 0.278 80 C C 2.919 177.944 174.990 0.057 0.000 1.295 80 C CA 0.812 59.875 59.018 0.075 0.000 1.738 80 C CB -1.486 26.293 27.740 0.064 0.000 1.987 80 C HN 0.704 nan 8.230 nan 0.000 0.492 81 G N 0.330 109.159 108.800 0.050 0.000 2.421 81 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.216 81 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.216 81 G C 1.573 176.508 174.900 0.058 0.000 1.171 81 G CA 0.610 45.734 45.100 0.041 0.000 0.775 81 G HN 0.516 nan 8.290 nan 0.000 0.543 82 L N -0.150 121.121 121.223 0.080 0.000 2.056 82 L HA 0.025 4.363 4.340 -0.002 0.000 0.207 82 L C 2.911 179.895 176.870 0.189 0.000 1.078 82 L CA 0.532 55.457 54.840 0.141 0.000 0.749 82 L CB -0.328 41.817 42.059 0.144 0.000 0.901 82 L HN 0.193 nan 8.230 nan 0.000 0.433 83 L N -0.675 120.650 121.223 0.171 0.000 2.093 83 L HA -0.173 4.165 4.340 -0.002 0.000 0.208 83 L C 2.820 179.712 176.870 0.037 0.000 1.085 83 L CA 1.027 55.947 54.840 0.134 0.000 0.755 83 L CB -0.673 41.468 42.059 0.136 0.000 0.904 83 L HN 0.236 nan 8.230 nan 0.000 0.435 84 A N -0.117 122.722 122.820 0.031 0.000 1.873 84 A HA -0.235 4.083 4.320 -0.002 0.000 0.215 84 A C 2.278 179.860 177.584 -0.003 0.000 1.186 84 A CA 1.716 53.753 52.037 0.000 0.000 0.616 84 A CB -0.442 18.559 19.000 0.001 0.000 0.823 84 A HN 0.446 nan 8.150 nan 0.000 0.442 85 E N -0.868 119.342 120.200 0.017 0.000 2.072 85 E HA -0.185 4.164 4.350 -0.002 0.000 0.191 85 E C 2.136 178.734 176.600 -0.004 0.000 0.985 85 E CA 0.900 57.308 56.400 0.013 0.000 0.801 85 E CB 0.011 29.731 29.700 0.033 0.000 0.750 85 E HN 0.338 nan 8.360 nan 0.000 0.452 86 R N -0.143 120.354 120.500 -0.005 0.000 2.112 86 R HA 0.114 4.453 4.340 -0.002 0.000 0.216 86 R C 2.095 178.277 176.300 -0.197 0.000 1.080 86 R CA 0.618 56.666 56.100 -0.088 0.000 0.996 86 R CB -0.151 30.098 30.300 -0.084 0.000 0.902 86 R HN 0.295 nan 8.270 nan 0.000 0.449 87 L N 0.817 121.928 121.223 -0.187 0.000 2.693 87 L HA 0.253 4.592 4.340 -0.002 0.000 0.235 87 L C -0.172 176.635 176.870 -0.105 0.000 1.127 87 L CA -0.278 54.450 54.840 -0.187 0.000 0.914 87 L CB 0.285 42.217 42.059 -0.212 0.000 1.193 87 L HN -0.038 nan 8.230 nan 0.000 0.502 88 R N 0.392 120.847 120.500 -0.074 0.000 3.531 88 R HA -0.134 4.205 4.340 -0.002 0.000 0.280 88 R C -0.490 175.775 176.300 -0.058 0.000 1.130 88 R CA 0.685 56.751 56.100 -0.056 0.000 0.757 88 R CB -3.034 27.234 30.300 -0.054 0.000 1.218 88 R HN 0.339 nan 8.270 nan 0.000 0.454 89 I N 0.831 121.366 120.570 -0.058 0.000 2.336 89 I HA 0.132 4.301 4.170 -0.002 0.000 0.292 89 I C 0.716 176.787 176.117 -0.077 0.000 0.991 89 I CA -0.465 60.792 61.300 -0.072 0.000 1.227 89 I CB 1.661 39.621 38.000 -0.066 0.000 1.366 89 I HN -0.043 nan 8.210 nan 0.000 0.466 90 S N 7.869 123.506 115.700 -0.105 0.000 2.533 90 S HA 0.066 4.534 4.470 -0.002 0.000 0.282 90 S C -1.537 172.984 174.600 -0.131 0.000 1.304 90 S CA -0.803 57.333 58.200 -0.106 0.000 1.063 90 S CB 0.778 63.905 63.200 -0.120 0.000 0.881 90 S HN 0.471 nan 8.310 nan 0.000 0.493 91 P HA -0.153 nan 4.420 nan 0.000 0.217 91 P C 0.798 178.028 177.300 -0.116 0.000 1.148 91 P CA 1.036 64.096 63.100 -0.067 0.000 0.828 91 P CB -0.022 31.665 31.700 -0.021 0.000 0.783 92 D N -1.609 118.703 120.400 -0.148 0.000 2.324 92 D HA -0.072 4.567 4.640 -0.002 0.000 0.235 92 D C 0.853 176.853 176.300 -0.500 0.000 1.095 92 D CA 0.345 54.235 54.000 -0.183 0.000 0.871 92 D CB -0.552 40.195 40.800 -0.090 0.000 0.906 92 D HN 0.173 nan 8.370 nan 0.000 0.522 93 R N -0.090 120.003 120.500 -0.680 0.000 2.690 93 R HA 0.327 4.666 4.340 -0.002 0.000 0.419 93 R C -0.968 174.724 176.300 -1.014 0.000 1.090 93 R CA -0.256 55.016 56.100 -1.381 0.000 1.064 93 R CB 1.529 31.351 30.300 -0.797 0.000 1.391 93 R HN -0.013 nan 8.270 nan 0.000 0.586 94 V N 0.890 120.454 119.914 -0.585 0.000 2.588 94 V HA 0.407 4.526 4.120 -0.002 0.000 0.304 94 V C -0.852 175.295 176.094 0.088 0.000 1.042 94 V CA -0.759 61.444 62.300 -0.161 0.000 0.877 94 V CB 2.145 33.950 31.823 -0.029 0.000 0.996 94 V HN 0.198 nan 8.190 nan 0.000 0.425 95 Y N 4.431 124.851 120.300 0.199 0.000 2.409 95 Y HA 0.685 5.234 4.550 -0.002 0.000 0.343 95 Y C -0.171 175.771 175.900 0.069 0.000 0.973 95 Y CA -1.051 57.151 58.100 0.171 0.000 1.064 95 Y CB 2.414 40.987 38.460 0.188 0.000 1.207 95 Y HN 0.455 nan 8.280 nan 0.000 0.452 96 I N 3.565 124.234 120.570 0.165 0.000 2.468 96 I HA 0.226 4.395 4.170 -0.002 0.000 0.285 96 I C -1.085 174.835 176.117 -0.329 0.000 1.039 96 I CA -0.491 60.761 61.300 -0.081 0.000 1.074 96 I CB 1.621 39.538 38.000 -0.138 0.000 1.228 96 I HN 0.609 nan 8.210 nan 0.000 0.436 97 N N 5.505 124.021 118.700 -0.307 0.000 2.444 97 N HA 0.392 5.131 4.740 -0.002 0.000 0.271 97 N C -1.422 173.675 175.510 -0.688 0.000 1.069 97 N CA -0.424 52.371 53.050 -0.426 0.000 0.965 97 N CB 0.914 39.252 38.487 -0.249 0.000 1.092 97 N HN 0.387 nan 8.380 nan 0.000 0.476 98 Y N 1.878 121.915 120.300 -0.439 0.000 2.342 98 Y HA 0.348 4.896 4.550 -0.002 0.000 0.334 98 Y C -0.716 174.800 175.900 -0.639 0.000 1.067 98 Y CA -0.590 57.307 58.100 -0.338 0.000 1.128 98 Y CB 0.861 39.256 38.460 -0.109 0.000 1.200 98 Y HN 0.430 nan 8.280 nan 0.000 0.464 99 Y N 1.289 121.570 120.300 -0.031 0.000 2.338 99 Y HA 0.222 4.772 4.550 -0.000 0.000 0.333 99 Y C -0.608 175.306 175.900 0.024 0.000 0.968 99 Y CA -1.450 56.607 58.100 -0.070 0.000 1.123 99 Y CB 1.453 39.751 38.460 -0.270 0.000 1.165 99 Y HN 0.497 nan 8.280 nan 0.000 0.452 100 D N 4.379 124.875 120.400 0.159 0.000 2.411 100 D HA 0.206 4.845 4.640 -0.002 0.000 0.225 100 D C -0.559 175.815 176.300 0.123 0.000 1.156 100 D CA -0.197 53.872 54.000 0.116 0.000 0.874 100 D CB 0.532 41.373 40.800 0.068 0.000 1.034 100 D HN 0.327 nan 8.370 nan 0.000 0.502 101 M N 2.571 122.245 119.600 0.124 0.000 2.249 101 M HA 0.183 4.661 4.480 -0.002 0.000 0.351 101 M C 0.559 176.895 176.300 0.060 0.000 1.180 101 M CA -0.500 54.865 55.300 0.108 0.000 1.127 101 M CB 0.749 33.419 32.600 0.116 0.000 1.546 101 M HN 0.310 nan 8.290 nan 0.000 0.461 102 N N 1.326 120.064 118.700 0.063 0.000 2.514 102 N HA 0.216 4.954 4.740 -0.002 0.000 0.277 102 N C 0.614 176.159 175.510 0.059 0.000 1.126 102 N CA 0.218 53.298 53.050 0.050 0.000 0.978 102 N CB 1.431 39.950 38.487 0.053 0.000 1.106 102 N HN 0.727 nan 8.380 nan 0.000 0.461 103 A N 3.970 126.822 122.820 0.053 0.000 1.986 103 A HA -0.158 4.161 4.320 -0.002 0.000 0.220 103 A C 2.007 179.681 177.584 0.150 0.000 1.171 103 A CA 2.094 54.190 52.037 0.098 0.000 0.640 103 A CB -0.767 18.290 19.000 0.094 0.000 0.811 103 A HN 0.802 nan 8.150 nan 0.000 0.451 104 A N -0.519 122.362 122.820 0.103 0.000 2.121 104 A HA -0.064 4.254 4.320 -0.002 0.000 0.218 104 A C 1.395 179.034 177.584 0.092 0.000 1.154 104 A CA 1.259 53.352 52.037 0.092 0.000 0.679 104 A CB -0.311 18.728 19.000 0.064 0.000 0.795 104 A HN 0.495 nan 8.150 nan 0.000 0.458 105 N N -0.231 118.526 118.700 0.094 0.000 2.279 105 N HA 0.206 4.945 4.740 -0.002 0.000 0.226 105 N C -0.904 174.669 175.510 0.105 0.000 1.126 105 N CA 0.293 53.394 53.050 0.084 0.000 0.846 105 N CB 1.036 39.564 38.487 0.069 0.000 1.050 105 N HN 0.138 nan 8.380 nan 0.000 0.502 106 V N 0.173 120.185 119.914 0.164 0.000 2.409 106 V HA 0.567 4.686 4.120 -0.002 0.000 0.290 106 V C 0.564 176.829 176.094 0.285 0.000 1.017 106 V CA -1.125 61.312 62.300 0.229 0.000 0.841 106 V CB 1.503 33.498 31.823 0.287 0.000 1.003 106 V HN 0.121 nan 8.190 nan 0.000 0.426 107 G N 3.080 112.000 108.800 0.198 0.000 2.420 107 G HA2 0.563 4.521 3.960 -0.002 0.000 0.284 107 G HA3 0.563 4.521 3.960 -0.002 0.000 0.284 107 G C -1.508 173.536 174.900 0.240 0.000 1.177 107 G CA -0.360 44.830 45.100 0.150 0.000 0.841 107 G HN 0.850 nan 8.290 nan 0.000 0.527 108 W N 1.911 123.140 121.300 -0.118 0.000 3.818 108 W HA 0.375 5.033 4.660 -0.002 0.000 0.283 108 W C -0.142 176.269 176.519 -0.180 0.000 1.265 108 W CA -0.891 56.369 57.345 -0.142 0.000 1.226 108 W CB 0.388 29.696 29.460 -0.254 0.000 1.281 108 W HN 0.821 nan 8.180 nan 0.000 0.539 109 N N 4.853 123.005 118.700 -0.913 0.000 2.714 109 N HA -0.327 4.412 4.740 -0.002 0.000 0.253 109 N C 0.238 175.465 175.510 -0.471 0.000 1.024 109 N CA 1.544 54.041 53.050 -0.922 0.000 0.726 109 N CB -0.974 36.519 38.487 -1.656 0.000 0.908 109 N HN 0.869 nan 8.380 nan 0.000 0.542 110 N N -1.830 116.699 118.700 -0.285 0.000 2.828 110 N HA -0.232 4.507 4.740 -0.002 0.000 0.248 110 N C -0.480 174.948 175.510 -0.136 0.000 1.044 110 N CA 1.064 54.008 53.050 -0.176 0.000 0.851 110 N CB -0.791 37.595 38.487 -0.168 0.000 1.136 110 N HN 0.503 nan 8.380 nan 0.000 0.572 111 S N -2.004 113.613 115.700 -0.139 0.000 3.070 111 S HA 0.720 5.189 4.470 -0.002 0.000 0.320 111 S C -0.817 173.751 174.600 -0.053 0.000 1.215 111 S CA 0.115 58.265 58.200 -0.084 0.000 0.956 111 S CB 1.209 64.355 63.200 -0.089 0.000 1.337 111 S HN 0.292 nan 8.310 nan 0.000 0.639 112 T N -1.022 113.515 114.554 -0.029 0.000 2.858 112 T HA 0.653 5.002 4.350 -0.002 0.000 0.285 112 T C -0.249 174.441 174.700 -0.016 0.000 1.052 112 T CA -0.447 61.666 62.100 0.020 0.000 1.009 112 T CB 0.569 69.485 68.868 0.079 0.000 1.241 112 T HN 0.347 nan 8.240 nan 0.000 0.542 113 F N 0.974 120.990 119.950 0.110 0.000 2.692 113 F HA 0.535 5.061 4.527 -0.002 0.000 0.303 113 F C 1.778 177.603 175.800 0.042 0.000 1.114 113 F CA -0.358 57.688 58.000 0.076 0.000 1.361 113 F CB -0.493 38.509 39.000 0.003 0.000 1.063 113 F HN 0.799 nan 8.300 nan 0.000 0.550 114 A N 0.000 122.918 122.820 0.164 0.000 2.254 114 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 114 A CA 0.000 52.100 52.037 0.106 0.000 0.836 114 A CB 0.000 19.046 19.000 0.077 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486