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 3dji_1_D 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 0.000 177.312 177.300 0.019 0.000 1.155 1 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 1 P CB 0.000 31.674 31.700 -0.043 0.000 0.726 2 M N 0.492 120.143 119.600 0.085 0.000 2.378 2 M HA 0.744 5.222 4.480 -0.003 0.000 0.289 2 M C -1.911 174.529 176.300 0.232 0.000 1.136 2 M CA -0.581 54.790 55.300 0.119 0.000 0.917 2 M CB 2.799 35.434 32.600 0.058 0.000 1.669 2 M HN 0.298 nan 8.290 nan 0.000 0.461 3 F N 4.262 124.228 119.950 0.027 0.000 2.518 3 F HA 0.798 5.322 4.527 -0.004 0.000 0.323 3 F C -1.906 173.914 175.800 0.033 0.000 1.129 3 F CA -1.274 56.735 58.000 0.015 0.000 0.920 3 F CB 1.311 40.290 39.000 -0.035 0.000 1.160 3 F HN 0.644 nan 8.300 nan 0.000 0.440 4 I N 6.488 126.748 120.570 -0.517 0.000 2.509 4 I HA 0.547 4.715 4.170 -0.003 0.000 0.293 4 I C -1.173 174.506 176.117 -0.730 0.000 1.020 4 I CA -1.162 59.842 61.300 -0.493 0.000 1.088 4 I CB 2.052 39.914 38.000 -0.230 0.000 1.267 4 I HN 0.251 nan 8.210 nan 0.000 0.430 5 V N 5.499 125.065 119.914 -0.579 0.000 2.443 5 V HA 0.381 4.499 4.120 -0.003 0.000 0.293 5 V C -0.474 175.474 176.094 -0.244 0.000 1.021 5 V CA -0.707 61.357 62.300 -0.392 0.000 0.848 5 V CB 1.706 33.373 31.823 -0.261 0.000 0.998 5 V HN 0.670 nan 8.190 nan 0.000 0.424 6 N N 2.698 121.301 118.700 -0.160 0.000 2.424 6 N HA 0.568 5.307 4.740 -0.003 0.000 0.271 6 N C -0.552 174.932 175.510 -0.043 0.000 0.985 6 N CA -0.146 52.840 53.050 -0.107 0.000 0.921 6 N CB 2.420 40.859 38.487 -0.080 0.000 1.149 6 N HN 0.682 nan 8.380 nan 0.000 0.492 7 T N 0.058 114.592 114.554 -0.032 0.000 2.868 7 T HA 0.198 4.546 4.350 -0.003 0.000 0.306 7 T C 0.334 175.031 174.700 -0.006 0.000 1.224 7 T CA -0.696 61.399 62.100 -0.009 0.000 1.012 7 T CB 0.822 69.684 68.868 -0.010 0.000 1.221 7 T HN 0.547 nan 8.240 nan 0.000 0.499 8 N N 1.581 120.282 118.700 0.001 0.000 2.398 8 N HA 0.048 4.786 4.740 -0.003 0.000 0.188 8 N C 0.835 176.340 175.510 -0.007 0.000 1.122 8 N CA 0.260 53.311 53.050 0.001 0.000 0.866 8 N CB -0.758 37.734 38.487 0.010 0.000 0.970 8 N HN 0.508 nan 8.380 nan 0.000 0.462 9 V N -1.427 118.478 119.914 -0.015 0.000 2.924 9 V HA 0.387 4.505 4.120 -0.003 0.000 0.305 9 V C -2.193 173.889 176.094 -0.020 0.000 1.073 9 V CA -1.875 60.411 62.300 -0.023 0.000 1.098 9 V CB 0.361 32.161 31.823 -0.037 0.000 1.000 9 V HN 0.022 nan 8.190 nan 0.000 0.484 10 P HA 0.171 nan 4.420 nan 0.000 0.271 10 P C 0.291 177.581 177.300 -0.017 0.000 1.218 10 P CA -0.331 62.760 63.100 -0.015 0.000 0.780 10 P CB 1.125 32.817 31.700 -0.014 0.000 0.901 11 R N 4.213 124.710 120.500 -0.006 0.000 2.119 11 R HA -0.206 4.132 4.340 -0.003 0.000 0.246 11 R C 2.102 178.398 176.300 -0.008 0.000 1.146 11 R CA 2.512 58.612 56.100 0.000 0.000 0.962 11 R CB -1.839 28.467 30.300 0.010 0.000 0.863 11 R HN 0.537 nan 8.270 nan 0.000 0.442 12 A N -0.238 122.576 122.820 -0.010 0.000 2.076 12 A HA -0.157 4.161 4.320 -0.003 0.000 0.220 12 A C 2.049 179.616 177.584 -0.029 0.000 1.160 12 A CA 1.852 53.881 52.037 -0.014 0.000 0.653 12 A CB -0.778 18.215 19.000 -0.012 0.000 0.801 12 A HN 0.630 nan 8.150 nan 0.000 0.455 13 S N -1.115 114.560 115.700 -0.042 0.000 2.593 13 S HA 0.195 4.663 4.470 -0.003 0.000 0.217 13 S C 0.337 174.869 174.600 -0.112 0.000 0.966 13 S CA 0.149 58.308 58.200 -0.069 0.000 0.914 13 S CB -0.420 62.739 63.200 -0.069 0.000 0.776 13 S HN 0.110 nan 8.310 nan 0.000 0.523 14 V N 5.492 125.351 119.914 -0.091 0.000 2.405 14 V HA 0.303 4.421 4.120 -0.003 0.000 0.264 14 V C -1.867 174.172 176.094 -0.093 0.000 1.048 14 V CA -1.934 60.288 62.300 -0.130 0.000 0.966 14 V CB 0.295 32.108 31.823 -0.016 0.000 1.015 14 V HN 0.385 nan 8.190 nan 0.000 0.477 15 P HA 0.091 nan 4.420 nan 0.000 0.268 15 P C -0.396 176.940 177.300 0.060 0.000 1.205 15 P CA -0.333 62.736 63.100 -0.051 0.000 0.771 15 P CB 0.703 32.352 31.700 -0.084 0.000 0.858 16 D N 1.539 121.972 120.400 0.054 0.000 2.488 16 D HA 0.133 4.771 4.640 -0.003 0.000 0.238 16 D C 1.560 177.924 176.300 0.106 0.000 1.138 16 D CA 1.318 55.362 54.000 0.073 0.000 0.873 16 D CB 0.055 40.883 40.800 0.047 0.000 1.183 16 D HN 0.736 nan 8.370 nan 0.000 0.458 17 G N 1.935 110.803 108.800 0.113 0.000 2.155 17 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.257 17 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.257 17 G C 0.660 175.657 174.900 0.162 0.000 0.983 17 G CA 0.357 45.522 45.100 0.108 0.000 0.676 17 G HN 0.509 nan 8.290 nan 0.000 0.528 18 F N 0.800 120.769 119.950 0.032 0.000 2.186 18 F HA 0.181 4.706 4.527 -0.004 0.000 0.299 18 F C 2.424 178.255 175.800 0.052 0.000 1.090 18 F CA 1.748 59.772 58.000 0.040 0.000 1.307 18 F CB -0.215 38.810 39.000 0.042 0.000 1.019 18 F HN 0.215 nan 8.300 nan 0.000 0.489 19 L N -0.852 120.390 121.223 0.032 0.000 2.046 19 L HA -0.237 4.101 4.340 -0.003 0.000 0.208 19 L C 2.492 179.313 176.870 -0.081 0.000 1.077 19 L CA 1.626 56.428 54.840 -0.064 0.000 0.747 19 L CB -1.150 40.927 42.059 0.030 0.000 0.896 19 L HN 0.078 nan 8.230 nan 0.000 0.432 20 S N -0.497 115.186 115.700 -0.028 0.000 2.406 20 S HA -0.146 4.322 4.470 -0.003 0.000 0.228 20 S C 1.796 176.365 174.600 -0.051 0.000 1.020 20 S CA 1.028 59.212 58.200 -0.027 0.000 0.965 20 S CB -0.065 63.136 63.200 0.001 0.000 0.798 20 S HN 0.443 nan 8.310 nan 0.000 0.488 21 E N 1.097 121.262 120.200 -0.059 0.000 2.072 21 E HA -0.035 4.313 4.350 -0.003 0.000 0.191 21 E C 1.979 178.497 176.600 -0.137 0.000 0.985 21 E CA 0.762 57.126 56.400 -0.061 0.000 0.801 21 E CB -0.221 29.486 29.700 0.011 0.000 0.750 21 E HN 0.377 nan 8.360 nan 0.000 0.452 22 L N 0.781 121.837 121.223 -0.278 0.000 2.046 22 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 22 L C 2.513 179.290 176.870 -0.155 0.000 1.077 22 L CA 1.248 55.919 54.840 -0.282 0.000 0.747 22 L CB -0.628 41.209 42.059 -0.371 0.000 0.896 22 L HN 0.221 nan 8.230 nan 0.000 0.432 23 T N -1.121 113.366 114.554 -0.113 0.000 2.684 23 T HA -0.218 4.130 4.350 -0.003 0.000 0.267 23 T C 1.906 176.563 174.700 -0.073 0.000 1.036 23 T CA 1.164 63.221 62.100 -0.072 0.000 1.148 23 T CB -0.139 68.700 68.868 -0.048 0.000 0.863 23 T HN 0.296 nan 8.240 nan 0.000 0.436 24 Q N 0.779 120.539 119.800 -0.066 0.000 2.119 24 Q HA -0.035 4.303 4.340 -0.003 0.000 0.201 24 Q C 2.573 178.539 176.000 -0.056 0.000 0.972 24 Q CA 1.072 56.843 55.803 -0.054 0.000 0.847 24 Q CB -0.326 28.389 28.738 -0.039 0.000 0.903 24 Q HN 0.583 nan 8.270 nan 0.000 0.433 25 Q N 0.290 120.048 119.800 -0.069 0.000 2.050 25 Q HA -0.068 4.270 4.340 -0.003 0.000 0.202 25 Q C 2.346 178.297 176.000 -0.082 0.000 0.980 25 Q CA 0.926 56.689 55.803 -0.066 0.000 0.840 25 Q CB -0.188 28.501 28.738 -0.082 0.000 0.898 25 Q HN 0.388 nan 8.270 nan 0.000 0.424 26 L N 0.107 121.256 121.223 -0.123 0.000 2.141 26 L HA -0.129 4.209 4.340 -0.003 0.000 0.209 26 L C 2.499 179.310 176.870 -0.098 0.000 1.094 26 L CA 0.825 55.572 54.840 -0.155 0.000 0.763 26 L CB -0.585 41.358 42.059 -0.192 0.000 0.908 26 L HN 0.124 nan 8.230 nan 0.000 0.437 27 A N -0.244 122.533 122.820 -0.072 0.000 1.877 27 A HA -0.286 4.032 4.320 -0.003 0.000 0.216 27 A C 2.225 179.791 177.584 -0.031 0.000 1.186 27 A CA 1.931 53.937 52.037 -0.052 0.000 0.620 27 A CB -0.508 18.459 19.000 -0.056 0.000 0.822 27 A HN 0.383 nan 8.150 nan 0.000 0.443 28 Q N -0.165 119.619 119.800 -0.026 0.000 2.079 28 Q HA 0.005 4.343 4.340 -0.003 0.000 0.200 28 Q C 2.045 178.057 176.000 0.020 0.000 0.974 28 Q CA 2.151 57.950 55.803 -0.007 0.000 0.840 28 Q CB -0.623 28.109 28.738 -0.009 0.000 0.898 28 Q HN 0.540 nan 8.270 nan 0.000 0.430 29 A N -0.442 122.397 122.820 0.030 0.000 1.877 29 A HA -0.166 4.152 4.320 -0.003 0.000 0.216 29 A C 2.276 179.981 177.584 0.201 0.000 1.186 29 A CA 2.336 54.449 52.037 0.127 0.000 0.620 29 A CB -1.222 17.856 19.000 0.130 0.000 0.822 29 A HN 0.617 nan 8.150 nan 0.000 0.443 30 T N -4.654 109.951 114.554 0.085 0.000 3.067 30 T HA 0.375 4.723 4.350 -0.003 0.000 0.257 30 T C 1.522 176.258 174.700 0.060 0.000 1.105 30 T CA 1.173 63.328 62.100 0.093 0.000 1.104 30 T CB 0.049 68.903 68.868 -0.023 0.000 0.925 30 T HN 1.774 nan 8.240 nan 0.000 0.498 31 G N 1.325 110.144 108.800 0.032 0.000 2.179 31 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.260 31 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.260 31 G C 0.010 174.916 174.900 0.010 0.000 0.977 31 G CA 0.279 45.389 45.100 0.018 0.000 0.641 31 G HN 0.676 nan 8.290 nan 0.000 0.533 32 K N 0.941 121.346 120.400 0.009 0.000 2.098 32 K HA 0.492 4.810 4.320 -0.003 0.000 0.261 32 K C -2.487 174.103 176.600 -0.016 0.000 0.987 32 K CA -2.008 54.295 56.287 0.027 0.000 0.916 32 K CB 1.054 33.583 32.500 0.048 0.000 1.039 32 K HN -0.038 nan 8.250 nan 0.000 0.455 33 P HA -0.025 nan 4.420 nan 0.000 0.265 33 P C -1.995 175.180 177.300 -0.209 0.000 1.193 33 P CA -1.039 61.932 63.100 -0.214 0.000 0.765 33 P CB 0.216 31.633 31.700 -0.471 0.000 0.823 34 P HA -0.169 nan 4.420 nan 0.000 0.222 34 P C 0.943 178.165 177.300 -0.130 0.000 1.147 34 P CA 1.383 64.415 63.100 -0.113 0.000 0.790 34 P CB 0.159 31.808 31.700 -0.085 0.000 0.780 35 Q N -1.209 118.450 119.800 -0.235 0.000 2.364 35 Q HA -0.139 4.200 4.340 -0.003 0.000 0.209 35 Q C 1.317 177.244 176.000 -0.120 0.000 0.977 35 Q CA 1.359 57.035 55.803 -0.211 0.000 0.885 35 Q CB -0.900 27.653 28.738 -0.308 0.000 0.941 35 Q HN 0.428 nan 8.270 nan 0.000 0.464 36 Y N -0.928 119.303 120.300 -0.114 0.000 2.462 36 Y HA 0.178 4.726 4.550 -0.004 0.000 0.261 36 Y C 0.294 176.104 175.900 -0.151 0.000 1.146 36 Y CA -1.003 56.983 58.100 -0.189 0.000 1.283 36 Y CB 0.452 38.760 38.460 -0.252 0.000 1.090 36 Y HN -0.025 nan 8.280 nan 0.000 0.526 37 I N 0.979 121.568 120.570 0.032 0.000 2.395 37 I HA 0.426 4.594 4.170 -0.003 0.000 0.289 37 I C 0.425 176.553 176.117 0.018 0.000 1.023 37 I CA -0.957 60.347 61.300 0.008 0.000 1.350 37 I CB 0.452 38.442 38.000 -0.017 0.000 1.409 37 I HN -0.037 nan 8.210 nan 0.000 0.507 38 A N 6.751 129.590 122.820 0.031 0.000 2.350 38 A HA 0.825 5.143 4.320 -0.003 0.000 0.324 38 A C -0.684 176.944 177.584 0.073 0.000 1.118 38 A CA -0.487 51.575 52.037 0.043 0.000 0.783 38 A CB 1.617 20.641 19.000 0.040 0.000 1.236 38 A HN 0.449 nan 8.150 nan 0.000 0.457 39 V N 2.024 121.981 119.914 0.072 0.000 2.876 39 V HA 0.516 4.635 4.120 -0.003 0.000 0.312 39 V C -0.641 175.527 176.094 0.122 0.000 1.085 39 V CA -0.465 61.897 62.300 0.104 0.000 0.945 39 V CB 1.988 33.856 31.823 0.076 0.000 1.017 39 V HN 1.024 nan 8.190 nan 0.000 0.428 40 H N 2.195 121.240 119.070 -0.042 0.000 2.934 40 H HA 0.728 5.282 4.556 -0.003 0.000 0.340 40 H C -2.049 173.232 175.328 -0.078 0.000 1.008 40 H CA -0.519 55.499 56.048 -0.050 0.000 1.317 40 H CB 2.143 31.870 29.762 -0.059 0.000 1.670 40 H HN 0.467 nan 8.280 nan 0.000 0.516 41 V N 6.163 126.146 119.914 0.116 0.000 2.448 41 V HA 0.235 4.353 4.120 -0.003 0.000 0.295 41 V C -0.386 175.684 176.094 -0.039 0.000 1.025 41 V CA -0.723 61.572 62.300 -0.009 0.000 0.859 41 V CB 1.665 33.570 31.823 0.137 0.000 0.988 41 V HN 0.538 nan 8.190 nan 0.000 0.431 42 V N 7.507 127.328 119.914 -0.155 0.000 2.289 42 V HA 0.359 4.477 4.120 -0.003 0.000 0.272 42 V C -2.033 174.032 176.094 -0.049 0.000 1.026 42 V CA -1.387 60.849 62.300 -0.108 0.000 0.807 42 V CB 1.292 32.987 31.823 -0.212 0.000 1.044 42 V HN 0.710 nan 8.190 nan 0.000 0.443 43 P HA 0.272 nan 4.420 nan 0.000 0.277 43 P C -0.184 177.115 177.300 -0.003 0.000 1.271 43 P CA 0.005 63.101 63.100 -0.005 0.000 0.795 43 P CB 0.745 32.448 31.700 0.004 0.000 1.101 44 D N -2.259 118.139 120.400 -0.003 0.000 2.811 44 D HA -0.125 4.513 4.640 -0.003 0.000 0.231 44 D C -0.020 176.280 176.300 0.001 0.000 1.157 44 D CA 1.048 55.048 54.000 -0.000 0.000 0.716 44 D CB -0.715 40.086 40.800 0.003 0.000 1.077 44 D HN 0.411 nan 8.370 nan 0.000 0.428 45 Q N -0.006 119.794 119.800 -0.000 0.000 2.306 45 Q HA 0.380 4.718 4.340 -0.003 0.000 0.241 45 Q C 0.396 176.402 176.000 0.009 0.000 0.948 45 Q CA -0.634 55.171 55.803 0.003 0.000 0.886 45 Q CB 1.225 29.962 28.738 -0.002 0.000 1.227 45 Q HN 0.268 nan 8.270 nan 0.000 0.457 46 L N 3.193 124.422 121.223 0.011 0.000 2.295 46 L HA 0.329 4.667 4.340 -0.003 0.000 0.288 46 L C -0.888 175.994 176.870 0.020 0.000 1.079 46 L CA 0.729 55.577 54.840 0.014 0.000 0.830 46 L CB -0.178 41.888 42.059 0.011 0.000 1.200 46 L HN 0.572 nan 8.230 nan 0.000 0.438 47 M N 4.267 123.884 119.600 0.028 0.000 2.618 47 M HA 0.870 5.348 4.480 -0.003 0.000 0.281 47 M C -0.888 175.445 176.300 0.055 0.000 1.267 47 M CA -0.666 54.660 55.300 0.043 0.000 0.845 47 M CB 2.252 34.887 32.600 0.057 0.000 1.732 47 M HN 0.509 nan 8.290 nan 0.000 0.461 48 A N 1.072 123.934 122.820 0.069 0.000 2.539 48 A HA 0.913 5.231 4.320 -0.003 0.000 0.296 48 A C -2.264 175.400 177.584 0.133 0.000 1.073 48 A CA -0.489 51.600 52.037 0.087 0.000 0.700 48 A CB 1.686 20.716 19.000 0.050 0.000 1.296 48 A HN 0.734 nan 8.150 nan 0.000 0.405 49 F N 1.268 121.218 119.950 -0.000 0.000 2.612 49 F HA 0.546 5.072 4.527 -0.000 0.000 0.332 49 F C 0.912 176.708 175.800 -0.006 0.000 1.167 49 F CA 0.355 58.351 58.000 -0.007 0.000 0.970 49 F CB 1.799 40.770 39.000 -0.049 0.000 1.234 49 F HN 1.611 nan 8.300 nan 0.000 0.453 50 G N 3.093 111.931 108.800 0.063 0.000 2.160 50 G HA2 0.044 4.002 3.960 -0.003 0.000 0.251 50 G HA3 0.044 4.002 3.960 -0.003 0.000 0.251 50 G C 1.172 176.116 174.900 0.072 0.000 1.008 50 G CA 0.750 45.908 45.100 0.096 0.000 0.724 50 G HN 2.220 nan 8.290 nan 0.000 0.514 51 G N -1.979 106.853 108.800 0.052 0.000 2.205 51 G HA2 0.076 4.034 3.960 -0.003 0.000 0.261 51 G HA3 0.076 4.034 3.960 -0.003 0.000 0.261 51 G C 0.749 175.679 174.900 0.049 0.000 0.980 51 G CA 1.526 46.650 45.100 0.041 0.000 0.632 51 G HN 2.483 nan 8.290 nan 0.000 0.533 52 S N -1.241 114.502 115.700 0.071 0.000 2.664 52 S HA 0.790 5.258 4.470 -0.003 0.000 0.304 52 S C 0.309 174.946 174.600 0.062 0.000 1.099 52 S CA 0.345 58.578 58.200 0.055 0.000 1.003 52 S CB 2.304 65.532 63.200 0.047 0.000 1.092 52 S HN 0.526 nan 8.310 nan 0.000 0.525 53 S N 0.937 116.660 115.700 0.039 0.000 2.624 53 S HA 0.284 4.753 4.470 -0.003 0.000 0.246 53 S C -0.404 174.207 174.600 0.017 0.000 1.072 53 S CA -0.482 57.739 58.200 0.035 0.000 1.045 53 S CB -0.242 62.975 63.200 0.028 0.000 0.851 53 S HN 0.720 nan 8.310 nan 0.000 0.480 54 E N 2.573 122.777 120.200 0.007 0.000 2.410 54 E HA 0.209 4.557 4.350 -0.003 0.000 0.255 54 E C -2.512 174.073 176.600 -0.024 0.000 1.194 54 E CA -1.565 54.826 56.400 -0.015 0.000 0.955 54 E CB -0.298 29.384 29.700 -0.029 0.000 0.988 54 E HN 0.061 nan 8.360 nan 0.000 0.461 55 P HA -0.083 nan 4.420 nan 0.000 0.263 55 P C -0.784 176.474 177.300 -0.071 0.000 1.175 55 P CA 0.319 63.393 63.100 -0.044 0.000 0.761 55 P CB 0.231 31.901 31.700 -0.050 0.000 0.794 56 C N 0.981 120.252 119.300 -0.048 0.000 3.320 56 C HA 0.951 5.409 4.460 -0.003 0.000 0.335 56 C C -1.296 173.691 174.990 -0.004 0.000 1.430 56 C CA -0.884 58.094 59.018 -0.066 0.000 1.271 56 C CB 1.141 28.884 27.740 0.005 0.000 1.609 56 C HN 0.697 nan 8.230 nan 0.000 0.457 57 A N 0.694 123.528 122.820 0.024 0.000 2.566 57 A HA 0.796 5.114 4.320 -0.003 0.000 0.297 57 A C -1.720 175.935 177.584 0.118 0.000 1.059 57 A CA -0.443 51.626 52.037 0.054 0.000 0.691 57 A CB 0.994 20.014 19.000 0.033 0.000 1.282 57 A HN 1.159 nan 8.150 nan 0.000 0.401 58 L N 1.551 122.835 121.223 0.101 0.000 2.319 58 L HA 0.565 4.903 4.340 -0.003 0.000 0.281 58 L C -0.727 176.168 176.870 0.040 0.000 1.005 58 L CA -0.486 54.433 54.840 0.131 0.000 0.828 58 L CB 1.343 43.475 42.059 0.122 0.000 1.227 58 L HN 0.815 nan 8.230 nan 0.000 0.415 59 C N 0.843 120.175 119.300 0.053 0.000 2.913 59 C HA 0.841 5.299 4.460 -0.003 0.000 0.322 59 C C 0.034 175.021 174.990 -0.005 0.000 1.292 59 C CA -0.712 58.279 59.018 -0.045 0.000 1.649 59 C CB 2.174 29.913 27.740 -0.002 0.000 2.139 59 C HN 0.778 nan 8.230 nan 0.000 0.475 60 S N 0.500 116.181 115.700 -0.032 0.000 2.546 60 S HA 0.693 5.161 4.470 -0.003 0.000 0.272 60 S C -1.575 173.129 174.600 0.172 0.000 1.140 60 S CA -0.345 57.884 58.200 0.049 0.000 0.920 60 S CB 1.580 64.839 63.200 0.098 0.000 1.083 60 S HN 0.623 nan 8.310 nan 0.000 0.476 61 L N 3.756 125.023 121.223 0.073 0.000 2.372 61 L HA 0.605 4.943 4.340 -0.003 0.000 0.273 61 L C -1.598 175.320 176.870 0.081 0.000 0.989 61 L CA -0.123 54.807 54.840 0.149 0.000 0.841 61 L CB 0.734 42.836 42.059 0.072 0.000 1.225 61 L HN 0.738 nan 8.230 nan 0.000 0.414 62 H N 2.531 121.680 119.070 0.131 0.000 2.459 62 H HA 0.817 5.371 4.556 -0.003 0.000 0.332 62 H C -0.680 174.686 175.328 0.063 0.000 1.094 62 H CA -0.299 55.816 56.048 0.113 0.000 1.224 62 H CB 1.865 31.625 29.762 -0.003 0.000 1.449 62 H HN 0.568 nan 8.280 nan 0.000 0.484 63 S N 2.427 118.227 115.700 0.167 0.000 2.533 63 S HA 0.382 4.850 4.470 -0.003 0.000 0.271 63 S C -0.973 173.650 174.600 0.040 0.000 1.143 63 S CA -0.790 57.447 58.200 0.062 0.000 0.891 63 S CB 0.703 63.926 63.200 0.038 0.000 1.105 63 S HN 0.568 nan 8.310 nan 0.000 0.468 64 I N 4.581 125.124 120.570 -0.046 0.000 2.311 64 I HA 0.459 4.627 4.170 -0.003 0.000 0.297 64 I C 1.111 177.206 176.117 -0.037 0.000 1.131 64 I CA 0.697 61.964 61.300 -0.055 0.000 1.289 64 I CB -0.446 37.454 38.000 -0.167 0.000 1.446 64 I HN 1.010 nan 8.210 nan 0.000 0.524 65 G N 5.542 114.349 108.800 0.012 0.000 2.796 65 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.571 65 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.571 65 G C 0.261 175.187 174.900 0.044 0.000 1.370 65 G CA -0.683 44.428 45.100 0.019 0.000 0.856 65 G HN 0.587 nan 8.290 nan 0.000 0.538 66 K N -2.130 118.304 120.400 0.057 0.000 3.230 66 K HA -0.165 4.153 4.320 -0.003 0.000 0.285 66 K C 0.378 177.104 176.600 0.210 0.000 1.196 66 K CA 1.702 58.058 56.287 0.114 0.000 0.838 66 K CB -1.623 30.941 32.500 0.106 0.000 1.262 66 K HN 0.922 nan 8.250 nan 0.000 0.492 67 I N 0.131 120.776 120.570 0.124 0.000 2.545 67 I HA 0.710 4.878 4.170 -0.003 0.000 0.292 67 I C 0.855 176.977 176.117 0.007 0.000 1.040 67 I CA -0.121 61.245 61.300 0.111 0.000 1.068 67 I CB 1.925 39.998 38.000 0.121 0.000 1.251 67 I HN 0.260 nan 8.210 nan 0.000 0.424 68 G N 2.715 111.476 108.800 -0.065 0.000 2.316 68 G HA2 0.377 4.335 3.960 -0.003 0.000 0.296 68 G HA3 0.377 4.335 3.960 -0.003 0.000 0.296 68 G C 0.416 175.226 174.900 -0.150 0.000 1.399 68 G CA -0.157 44.889 45.100 -0.090 0.000 0.833 68 G HN 0.758 nan 8.290 nan 0.000 0.565 69 G N 0.179 108.908 108.800 -0.118 0.000 2.599 69 G HA2 0.061 4.019 3.960 -0.003 0.000 0.219 69 G HA3 0.061 4.019 3.960 -0.003 0.000 0.219 69 G C 2.012 176.811 174.900 -0.169 0.000 1.193 69 G CA 2.965 47.989 45.100 -0.126 0.000 0.778 69 G HN 1.762 nan 8.290 nan 0.000 0.589 70 A N -0.273 122.446 122.820 -0.169 0.000 1.930 70 A HA 0.066 4.384 4.320 -0.003 0.000 0.215 70 A C 2.363 179.770 177.584 -0.294 0.000 1.176 70 A CA 1.744 53.668 52.037 -0.189 0.000 0.632 70 A CB -0.279 18.634 19.000 -0.144 0.000 0.819 70 A HN 0.492 nan 8.150 nan 0.000 0.445 71 Q N -0.210 119.370 119.800 -0.367 0.000 2.046 71 Q HA -0.150 4.188 4.340 -0.003 0.000 0.200 71 Q C 1.754 177.186 176.000 -0.947 0.000 0.975 71 Q CA 1.440 56.845 55.803 -0.663 0.000 0.836 71 Q CB -0.244 28.189 28.738 -0.509 0.000 0.896 71 Q HN 0.587 nan 8.270 nan 0.000 0.428 72 N N 0.731 119.053 118.700 -0.630 0.000 2.166 72 N HA -0.152 4.586 4.740 -0.003 0.000 0.186 72 N C 1.573 176.764 175.510 -0.532 0.000 1.019 72 N CA 1.061 53.633 53.050 -0.798 0.000 0.856 72 N CB -0.220 37.779 38.487 -0.813 0.000 0.993 72 N HN 0.163 nan 8.380 nan 0.000 0.426 73 R N 0.210 120.503 120.500 -0.345 0.000 2.092 73 R HA 0.029 4.367 4.340 -0.003 0.000 0.231 73 R C 2.231 178.431 176.300 -0.167 0.000 1.119 73 R CA 1.256 57.245 56.100 -0.186 0.000 0.970 73 R CB -0.285 29.931 30.300 -0.139 0.000 0.864 73 R HN 0.087 nan 8.270 nan 0.000 0.440 74 S N -0.701 114.831 115.700 -0.279 0.000 2.368 74 S HA -0.123 4.345 4.470 -0.003 0.000 0.224 74 S C 1.583 176.120 174.600 -0.105 0.000 1.029 74 S CA 0.926 58.992 58.200 -0.223 0.000 0.988 74 S CB -0.264 62.744 63.200 -0.320 0.000 0.838 74 S HN 0.439 nan 8.310 nan 0.000 0.462 75 Y N 2.006 122.260 120.300 -0.077 0.000 2.181 75 Y HA 0.017 4.565 4.550 -0.004 0.000 0.288 75 Y C 3.014 178.951 175.900 0.063 0.000 1.146 75 Y CA 0.790 58.883 58.100 -0.012 0.000 1.164 75 Y CB -1.243 37.246 38.460 0.049 0.000 0.982 75 Y HN 0.212 nan 8.280 nan 0.000 0.515 76 S N -0.014 115.836 115.700 0.251 0.000 2.370 76 S HA -0.209 4.259 4.470 -0.003 0.000 0.226 76 S C 1.989 176.671 174.600 0.137 0.000 1.033 76 S CA 1.499 59.846 58.200 0.243 0.000 1.011 76 S CB -0.237 63.093 63.200 0.217 0.000 0.852 76 S HN 0.431 nan 8.310 nan 0.000 0.457 77 K N 0.567 121.015 120.400 0.080 0.000 1.985 77 K HA -0.095 4.224 4.320 -0.003 0.000 0.210 77 K C 2.152 178.787 176.600 0.059 0.000 1.047 77 K CA 1.301 57.619 56.287 0.052 0.000 0.932 77 K CB -0.501 32.012 32.500 0.020 0.000 0.716 77 K HN 0.169 nan 8.250 nan 0.000 0.439 78 L N 1.701 122.961 121.223 0.062 0.000 1.990 78 L HA -0.213 4.125 4.340 -0.003 0.000 0.213 78 L C 1.955 178.855 176.870 0.049 0.000 1.072 78 L CA 1.707 56.578 54.840 0.052 0.000 0.755 78 L CB -0.518 41.576 42.059 0.058 0.000 0.889 78 L HN 0.177 nan 8.230 nan 0.000 0.432 79 L N -1.659 119.595 121.223 0.051 0.000 2.046 79 L HA -0.266 4.072 4.340 -0.003 0.000 0.208 79 L C 2.637 179.575 176.870 0.114 0.000 1.077 79 L CA 1.372 56.239 54.840 0.046 0.000 0.747 79 L CB -0.808 41.252 42.059 0.002 0.000 0.896 79 L HN 0.403 nan 8.230 nan 0.000 0.432 80 C N 0.101 119.465 119.300 0.107 0.000 2.429 80 C HA -0.118 4.340 4.460 -0.003 0.000 0.277 80 C C 2.921 177.954 174.990 0.071 0.000 1.262 80 C CA 0.942 60.013 59.018 0.089 0.000 1.733 80 C CB -1.526 26.255 27.740 0.068 0.000 2.010 80 C HN 0.715 nan 8.230 nan 0.000 0.483 81 G N 0.312 109.150 108.800 0.064 0.000 2.418 81 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.217 81 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.217 81 G C 1.544 176.489 174.900 0.075 0.000 1.158 81 G CA 0.642 45.774 45.100 0.054 0.000 0.771 81 G HN 0.530 nan 8.290 nan 0.000 0.545 82 L N -0.083 121.206 121.223 0.109 0.000 2.046 82 L HA -0.011 4.327 4.340 -0.003 0.000 0.208 82 L C 2.892 179.878 176.870 0.193 0.000 1.077 82 L CA 0.607 55.554 54.840 0.178 0.000 0.747 82 L CB -0.419 41.773 42.059 0.221 0.000 0.896 82 L HN 0.180 nan 8.230 nan 0.000 0.432 83 L N -0.578 120.752 121.223 0.178 0.000 2.141 83 L HA -0.151 4.188 4.340 -0.003 0.000 0.209 83 L C 2.833 179.728 176.870 0.041 0.000 1.094 83 L CA 0.958 55.878 54.840 0.133 0.000 0.763 83 L CB -0.693 41.448 42.059 0.136 0.000 0.908 83 L HN 0.236 nan 8.230 nan 0.000 0.437 84 A N -0.344 122.496 122.820 0.034 0.000 1.854 84 A HA -0.131 4.187 4.320 -0.003 0.000 0.214 84 A C 2.199 179.777 177.584 -0.010 0.000 1.192 84 A CA 1.134 53.171 52.037 -0.000 0.000 0.611 84 A CB -0.262 18.738 19.000 -0.000 0.000 0.832 84 A HN 0.278 nan 8.150 nan 0.000 0.442 85 E N -0.662 119.541 120.200 0.005 0.000 2.285 85 E HA -0.049 4.299 4.350 -0.003 0.000 0.194 85 E C 1.888 178.470 176.600 -0.031 0.000 0.997 85 E CA 0.441 56.838 56.400 -0.005 0.000 0.845 85 E CB -0.005 29.703 29.700 0.014 0.000 0.782 85 E HN 0.358 nan 8.360 nan 0.000 0.491 86 R N -0.412 120.057 120.500 -0.052 0.000 2.225 86 R HA 0.234 4.572 4.340 -0.003 0.000 0.194 86 R C 1.928 178.071 176.300 -0.262 0.000 0.957 86 R CA 0.241 56.239 56.100 -0.170 0.000 1.042 86 R CB 0.155 30.309 30.300 -0.243 0.000 1.004 86 R HN 0.136 nan 8.270 nan 0.000 0.509 87 L N 0.010 121.120 121.223 -0.190 0.000 2.858 87 L HA 0.345 4.683 4.340 -0.003 0.000 0.251 87 L C 0.134 176.949 176.870 -0.091 0.000 1.149 87 L CA -0.199 54.542 54.840 -0.165 0.000 0.955 87 L CB 0.416 42.390 42.059 -0.142 0.000 1.289 87 L HN 0.026 nan 8.230 nan 0.000 0.542 88 R N 0.993 121.450 120.500 -0.071 0.000 3.651 88 R HA -0.138 4.200 4.340 -0.003 0.000 0.292 88 R C -0.425 175.843 176.300 -0.052 0.000 1.161 88 R CA 0.602 56.670 56.100 -0.054 0.000 0.787 88 R CB -1.842 28.425 30.300 -0.054 0.000 1.249 88 R HN 0.316 nan 8.270 nan 0.000 0.476 89 I N 1.476 122.017 120.570 -0.048 0.000 2.339 89 I HA 0.110 4.278 4.170 -0.003 0.000 0.290 89 I C 0.962 177.038 176.117 -0.069 0.000 0.994 89 I CA -0.456 60.808 61.300 -0.059 0.000 1.191 89 I CB 1.769 39.742 38.000 -0.046 0.000 1.343 89 I HN 0.082 nan 8.210 nan 0.000 0.458 90 S N 7.379 123.020 115.700 -0.098 0.000 2.562 90 S HA 0.189 4.657 4.470 -0.003 0.000 0.281 90 S C -1.334 173.186 174.600 -0.134 0.000 1.333 90 S CA -0.958 57.180 58.200 -0.104 0.000 1.052 90 S CB 0.669 63.800 63.200 -0.114 0.000 0.884 90 S HN 0.523 nan 8.310 nan 0.000 0.506 91 P HA -0.160 nan 4.420 nan 0.000 0.219 91 P C 0.738 177.945 177.300 -0.155 0.000 1.146 91 P CA 1.327 64.374 63.100 -0.089 0.000 0.808 91 P CB -0.153 31.525 31.700 -0.036 0.000 0.779 92 D N -0.368 119.918 120.400 -0.190 0.000 2.378 92 D HA -0.117 4.521 4.640 -0.003 0.000 0.227 92 D C 1.130 177.089 176.300 -0.568 0.000 1.012 92 D CA 0.386 54.240 54.000 -0.244 0.000 0.905 92 D CB -0.474 40.230 40.800 -0.160 0.000 0.895 92 D HN 0.254 nan 8.370 nan 0.000 0.532 93 R N 0.127 120.220 120.500 -0.678 0.000 2.700 93 R HA 0.350 4.688 4.340 -0.003 0.000 0.399 93 R C -0.884 174.921 176.300 -0.824 0.000 1.115 93 R CA -0.214 55.128 56.100 -1.263 0.000 1.058 93 R CB 1.540 31.375 30.300 -0.774 0.000 1.389 93 R HN -0.040 nan 8.270 nan 0.000 0.582 94 V N 1.025 120.637 119.914 -0.503 0.000 2.638 94 V HA 0.409 4.528 4.120 -0.003 0.000 0.306 94 V C -1.188 174.892 176.094 -0.024 0.000 1.052 94 V CA -0.893 61.321 62.300 -0.143 0.000 0.885 94 V CB 2.106 33.905 31.823 -0.039 0.000 0.999 94 V HN 0.081 nan 8.190 nan 0.000 0.424 95 Y N 4.195 124.619 120.300 0.207 0.000 2.409 95 Y HA 0.711 5.260 4.550 -0.001 0.000 0.343 95 Y C -0.080 175.878 175.900 0.096 0.000 0.973 95 Y CA -1.453 56.751 58.100 0.174 0.000 1.064 95 Y CB 2.055 40.618 38.460 0.170 0.000 1.207 95 Y HN 0.437 nan 8.280 nan 0.000 0.452 96 I N 4.023 124.744 120.570 0.251 0.000 2.468 96 I HA 0.311 4.479 4.170 -0.003 0.000 0.285 96 I C -0.882 175.135 176.117 -0.166 0.000 1.039 96 I CA -0.820 60.491 61.300 0.017 0.000 1.074 96 I CB 1.424 39.407 38.000 -0.029 0.000 1.228 96 I HN 0.482 nan 8.210 nan 0.000 0.436 97 N N 5.562 124.153 118.700 -0.181 0.000 2.426 97 N HA 0.368 5.106 4.740 -0.003 0.000 0.275 97 N C -1.202 174.076 175.510 -0.386 0.000 1.019 97 N CA -0.259 52.661 53.050 -0.217 0.000 0.941 97 N CB 1.080 39.526 38.487 -0.067 0.000 1.123 97 N HN 0.336 nan 8.380 nan 0.000 0.486 98 Y N 1.608 121.813 120.300 -0.159 0.000 2.342 98 Y HA 0.354 4.902 4.550 -0.004 0.000 0.334 98 Y C -0.460 175.246 175.900 -0.323 0.000 1.067 98 Y CA -0.488 57.557 58.100 -0.093 0.000 1.128 98 Y CB 0.951 39.409 38.460 -0.003 0.000 1.200 98 Y HN 0.379 nan 8.280 nan 0.000 0.464 99 Y N 1.296 121.567 120.300 -0.049 0.000 2.338 99 Y HA 0.226 4.774 4.550 -0.003 0.000 0.333 99 Y C -0.587 175.333 175.900 0.034 0.000 0.968 99 Y CA -1.564 56.495 58.100 -0.069 0.000 1.123 99 Y CB 1.437 39.733 38.460 -0.273 0.000 1.165 99 Y HN 0.495 nan 8.280 nan 0.000 0.452 100 D N 4.399 124.901 120.400 0.170 0.000 2.428 100 D HA 0.220 4.858 4.640 -0.003 0.000 0.221 100 D C -0.583 175.802 176.300 0.141 0.000 1.123 100 D CA -0.252 53.827 54.000 0.132 0.000 0.869 100 D CB 0.513 41.362 40.800 0.082 0.000 1.032 100 D HN 0.301 nan 8.370 nan 0.000 0.506 101 M N 2.421 122.110 119.600 0.148 0.000 2.211 101 M HA 0.222 4.700 4.480 -0.003 0.000 0.356 101 M C 0.341 176.697 176.300 0.093 0.000 1.216 101 M CA -0.521 54.862 55.300 0.138 0.000 1.134 101 M CB 0.422 33.108 32.600 0.144 0.000 1.564 101 M HN 0.167 nan 8.290 nan 0.000 0.463 102 N N 1.534 120.290 118.700 0.093 0.000 2.520 102 N HA 0.216 4.954 4.740 -0.003 0.000 0.273 102 N C 0.893 176.461 175.510 0.096 0.000 1.155 102 N CA 0.017 53.114 53.050 0.079 0.000 0.967 102 N CB 1.093 39.623 38.487 0.072 0.000 1.092 102 N HN 0.750 nan 8.380 nan 0.000 0.457 103 A N 2.288 125.165 122.820 0.096 0.000 1.986 103 A HA -0.186 4.132 4.320 -0.003 0.000 0.220 103 A C 1.939 179.633 177.584 0.183 0.000 1.171 103 A CA 2.089 54.221 52.037 0.159 0.000 0.640 103 A CB -0.558 18.531 19.000 0.148 0.000 0.811 103 A HN 0.735 nan 8.150 nan 0.000 0.451 104 A N -0.621 122.269 122.820 0.116 0.000 2.119 104 A HA -0.042 4.276 4.320 -0.003 0.000 0.217 104 A C 1.472 179.107 177.584 0.084 0.000 1.153 104 A CA 1.178 53.267 52.037 0.087 0.000 0.692 104 A CB -0.282 18.755 19.000 0.060 0.000 0.799 104 A HN 0.493 nan 8.150 nan 0.000 0.458 105 N N -0.228 118.532 118.700 0.100 0.000 2.235 105 N HA 0.176 4.914 4.740 -0.003 0.000 0.209 105 N C -0.803 174.771 175.510 0.106 0.000 1.122 105 N CA 0.326 53.429 53.050 0.089 0.000 0.845 105 N CB 1.028 39.564 38.487 0.082 0.000 1.004 105 N HN 0.158 nan 8.380 nan 0.000 0.499 106 V N 0.232 120.245 119.914 0.164 0.000 2.407 106 V HA 0.590 4.708 4.120 -0.003 0.000 0.291 106 V C 0.600 176.825 176.094 0.217 0.000 1.018 106 V CA -1.115 61.314 62.300 0.214 0.000 0.842 106 V CB 1.459 33.465 31.823 0.304 0.000 0.996 106 V HN 0.082 nan 8.190 nan 0.000 0.426 107 G N 3.022 111.903 108.800 0.135 0.000 2.425 107 G HA2 0.603 4.561 3.960 -0.003 0.000 0.302 107 G HA3 0.603 4.561 3.960 -0.003 0.000 0.302 107 G C -1.556 173.449 174.900 0.175 0.000 1.159 107 G CA -0.452 44.689 45.100 0.069 0.000 0.865 107 G HN 0.899 nan 8.290 nan 0.000 0.515 108 W N 2.053 123.245 121.300 -0.179 0.000 3.901 108 W HA 0.382 5.040 4.660 -0.002 0.000 0.274 108 W C -0.417 176.000 176.519 -0.169 0.000 1.278 108 W CA -0.918 56.349 57.345 -0.131 0.000 1.235 108 W CB 0.618 30.039 29.460 -0.065 0.000 1.261 108 W HN 0.784 nan 8.180 nan 0.000 0.546 109 N N 4.933 123.058 118.700 -0.957 0.000 2.686 109 N HA -0.292 4.446 4.740 -0.003 0.000 0.261 109 N C 0.421 175.582 175.510 -0.581 0.000 1.001 109 N CA 2.028 54.473 53.050 -1.008 0.000 0.764 109 N CB -0.941 36.392 38.487 -1.924 0.000 0.898 109 N HN 0.689 nan 8.380 nan 0.000 0.544 110 N N -2.691 115.801 118.700 -0.347 0.000 2.900 110 N HA -0.222 4.516 4.740 -0.003 0.000 0.240 110 N C -0.160 175.232 175.510 -0.197 0.000 0.953 110 N CA 1.486 54.399 53.050 -0.228 0.000 0.950 110 N CB -1.317 37.047 38.487 -0.205 0.000 1.102 110 N HN 0.650 nan 8.380 nan 0.000 0.593 111 S N -1.918 113.642 115.700 -0.234 0.000 3.341 111 S HA 0.741 5.209 4.470 -0.003 0.000 0.326 111 S C 0.008 174.485 174.600 -0.206 0.000 1.178 111 S CA 0.497 58.584 58.200 -0.188 0.000 1.002 111 S CB 1.433 64.519 63.200 -0.190 0.000 1.385 111 S HN 0.372 nan 8.310 nan 0.000 0.710 112 T N -1.257 113.163 114.554 -0.224 0.000 2.573 112 T HA 0.632 4.980 4.350 -0.003 0.000 0.259 112 T C -0.511 173.911 174.700 -0.463 0.000 0.886 112 T CA -0.306 61.641 62.100 -0.255 0.000 1.110 112 T CB 0.101 68.937 68.868 -0.053 0.000 1.421 112 T HN 0.364 nan 8.240 nan 0.000 0.523 113 F N 0.846 120.837 119.950 0.067 0.000 2.683 113 F HA 0.745 5.270 4.527 -0.003 0.000 0.306 113 F C 1.054 176.871 175.800 0.028 0.000 1.102 113 F CA -0.601 57.426 58.000 0.045 0.000 1.244 113 F CB 0.255 39.255 39.000 -0.000 0.000 1.029 113 F HN 0.810 nan 8.300 nan 0.000 0.545 114 A N 0.000 122.893 122.820 0.122 0.000 2.254 114 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 114 A CA 0.000 52.089 52.037 0.086 0.000 0.836 114 A CB 0.000 19.042 19.000 0.070 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486