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 2ooh_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 0.000 177.342 177.300 0.070 0.000 1.155 1 P CA 0.000 63.117 63.100 0.029 0.000 0.800 1 P CB 0.000 31.704 31.700 0.006 0.000 0.726 2 M N 0.375 120.052 119.600 0.128 0.000 2.326 2 M HA 0.755 5.235 4.480 -0.001 0.000 0.292 2 M C -1.740 174.712 176.300 0.253 0.000 1.081 2 M CA -0.621 54.770 55.300 0.151 0.000 0.919 2 M CB 2.704 35.353 32.600 0.083 0.000 1.634 2 M HN 0.243 nan 8.290 nan 0.000 0.451 3 F N 4.729 124.717 119.950 0.063 0.000 2.493 3 F HA 0.804 5.330 4.527 -0.001 0.000 0.329 3 F C -1.740 174.103 175.800 0.071 0.000 1.126 3 F CA -1.121 56.911 58.000 0.053 0.000 0.937 3 F CB 1.254 40.249 39.000 -0.008 0.000 1.146 3 F HN 0.640 nan 8.300 nan 0.000 0.442 4 I N 7.203 127.380 120.570 -0.655 0.000 2.465 4 I HA 0.494 4.664 4.170 -0.001 0.000 0.291 4 I C -1.253 174.363 176.117 -0.836 0.000 1.014 4 I CA -1.261 59.709 61.300 -0.549 0.000 1.093 4 I CB 1.911 39.756 38.000 -0.259 0.000 1.267 4 I HN 0.416 nan 8.210 nan 0.000 0.431 5 V N 7.067 126.633 119.914 -0.580 0.000 2.443 5 V HA 0.475 4.595 4.120 -0.001 0.000 0.293 5 V C -0.903 175.078 176.094 -0.188 0.000 1.021 5 V CA -0.326 61.767 62.300 -0.345 0.000 0.848 5 V CB 1.720 33.484 31.823 -0.098 0.000 0.998 5 V HN 0.723 nan 8.190 nan 0.000 0.424 6 N N 4.188 122.808 118.700 -0.134 0.000 2.408 6 N HA 0.534 5.273 4.740 -0.001 0.000 0.280 6 N C -0.706 174.787 175.510 -0.029 0.000 1.002 6 N CA -0.151 52.845 53.050 -0.090 0.000 0.907 6 N CB 2.068 40.509 38.487 -0.076 0.000 1.161 6 N HN 0.772 nan 8.380 nan 0.000 0.488 7 T N 0.014 114.555 114.554 -0.021 0.000 2.853 7 T HA 0.181 4.531 4.350 -0.001 0.000 0.311 7 T C 0.283 174.978 174.700 -0.009 0.000 1.307 7 T CA -0.697 61.399 62.100 -0.007 0.000 1.019 7 T CB 0.774 69.636 68.868 -0.009 0.000 1.264 7 T HN 0.565 nan 8.240 nan 0.000 0.497 8 N N 1.860 120.557 118.700 -0.005 0.000 2.398 8 N HA 0.058 4.798 4.740 -0.001 0.000 0.188 8 N C 0.484 175.984 175.510 -0.016 0.000 1.122 8 N CA 0.028 53.074 53.050 -0.006 0.000 0.866 8 N CB -0.347 38.142 38.487 0.003 0.000 0.970 8 N HN 0.317 nan 8.380 nan 0.000 0.462 9 V N 3.347 123.244 119.914 -0.027 0.000 2.763 9 V HA 0.117 4.237 4.120 -0.001 0.000 0.306 9 V C -1.753 174.319 176.094 -0.036 0.000 1.059 9 V CA -1.036 61.240 62.300 -0.040 0.000 1.138 9 V CB 0.738 32.523 31.823 -0.064 0.000 0.940 9 V HN 0.229 nan 8.190 nan 0.000 0.489 10 P HA 0.073 nan 4.420 nan 0.000 0.272 10 P C 0.710 177.993 177.300 -0.030 0.000 1.223 10 P CA -0.251 62.834 63.100 -0.025 0.000 0.784 10 P CB 0.699 32.386 31.700 -0.021 0.000 0.923 11 R N 2.487 122.977 120.500 -0.016 0.000 2.117 11 R HA -0.178 4.161 4.340 -0.001 0.000 0.243 11 R C 2.281 178.570 176.300 -0.019 0.000 1.143 11 R CA 2.037 58.131 56.100 -0.011 0.000 0.968 11 R CB -1.860 28.443 30.300 0.005 0.000 0.863 11 R HN 0.701 nan 8.270 nan 0.000 0.444 12 A N -0.527 122.283 122.820 -0.018 0.000 2.125 12 A HA -0.033 4.286 4.320 -0.001 0.000 0.219 12 A C 2.229 179.793 177.584 -0.034 0.000 1.156 12 A CA 1.793 53.818 52.037 -0.019 0.000 0.671 12 A CB -0.436 18.556 19.000 -0.014 0.000 0.794 12 A HN 0.552 nan 8.150 nan 0.000 0.459 13 S N -0.759 114.911 115.700 -0.051 0.000 2.558 13 S HA 0.130 4.600 4.470 -0.001 0.000 0.217 13 S C 0.446 174.972 174.600 -0.124 0.000 0.975 13 S CA -0.039 58.116 58.200 -0.075 0.000 0.912 13 S CB 0.009 63.163 63.200 -0.077 0.000 0.776 13 S HN 0.236 nan 8.310 nan 0.000 0.526 14 V N 5.564 125.403 119.914 -0.124 0.000 2.405 14 V HA 0.211 4.330 4.120 -0.001 0.000 0.264 14 V C -1.838 174.193 176.094 -0.105 0.000 1.048 14 V CA -1.952 60.229 62.300 -0.199 0.000 0.966 14 V CB 0.222 31.970 31.823 -0.124 0.000 1.015 14 V HN 0.233 nan 8.190 nan 0.000 0.477 15 P HA 0.095 nan 4.420 nan 0.000 0.271 15 P C -0.434 176.908 177.300 0.070 0.000 1.218 15 P CA -0.306 62.788 63.100 -0.010 0.000 0.780 15 P CB 0.737 32.436 31.700 -0.002 0.000 0.901 16 D N 1.121 121.557 120.400 0.059 0.000 2.493 16 D HA 0.213 4.852 4.640 -0.001 0.000 0.240 16 D C 1.502 177.862 176.300 0.101 0.000 1.142 16 D CA 1.881 55.926 54.000 0.074 0.000 0.872 16 D CB -0.300 40.529 40.800 0.048 0.000 1.173 16 D HN 0.713 nan 8.370 nan 0.000 0.467 17 G N 2.947 111.815 108.800 0.114 0.000 2.176 17 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.253 17 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.253 17 G C 0.820 175.811 174.900 0.153 0.000 0.979 17 G CA 0.277 45.441 45.100 0.107 0.000 0.641 17 G HN 0.524 nan 8.290 nan 0.000 0.530 18 F N 0.906 120.877 119.950 0.034 0.000 2.126 18 F HA 0.093 4.619 4.527 -0.001 0.000 0.299 18 F C 2.383 178.217 175.800 0.056 0.000 1.096 18 F CA 2.245 60.271 58.000 0.043 0.000 1.255 18 F CB -0.300 38.729 39.000 0.049 0.000 0.997 18 F HN 0.168 nan 8.300 nan 0.000 0.479 19 L N -0.504 120.738 121.223 0.031 0.000 2.093 19 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 19 L C 2.552 179.380 176.870 -0.070 0.000 1.085 19 L CA 1.636 56.440 54.840 -0.060 0.000 0.755 19 L CB -1.298 40.790 42.059 0.049 0.000 0.904 19 L HN 0.016 nan 8.230 nan 0.000 0.435 20 S N -0.887 114.800 115.700 -0.022 0.000 2.368 20 S HA -0.228 4.241 4.470 -0.001 0.000 0.224 20 S C 1.950 176.518 174.600 -0.054 0.000 1.029 20 S CA 1.369 59.556 58.200 -0.021 0.000 0.988 20 S CB -0.184 63.020 63.200 0.007 0.000 0.838 20 S HN 0.533 nan 8.310 nan 0.000 0.462 21 E N 1.146 121.305 120.200 -0.068 0.000 2.051 21 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 21 E C 1.998 178.505 176.600 -0.155 0.000 0.991 21 E CA 0.918 57.267 56.400 -0.085 0.000 0.799 21 E CB -0.219 29.453 29.700 -0.046 0.000 0.748 21 E HN 0.407 nan 8.360 nan 0.000 0.449 22 L N 0.562 121.621 121.223 -0.274 0.000 2.042 22 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 22 L C 2.695 179.466 176.870 -0.166 0.000 1.076 22 L CA 1.748 56.416 54.840 -0.286 0.000 0.749 22 L CB -0.665 41.186 42.059 -0.347 0.000 0.893 22 L HN 0.266 nan 8.230 nan 0.000 0.432 23 T N -0.882 113.607 114.554 -0.109 0.000 2.684 23 T HA -0.259 4.091 4.350 -0.001 0.000 0.267 23 T C 1.886 176.544 174.700 -0.069 0.000 1.036 23 T CA 1.556 63.618 62.100 -0.063 0.000 1.148 23 T CB -0.208 68.639 68.868 -0.035 0.000 0.863 23 T HN 0.402 nan 8.240 nan 0.000 0.436 24 Q N 0.447 120.207 119.800 -0.068 0.000 2.046 24 Q HA -0.077 4.262 4.340 -0.001 0.000 0.200 24 Q C 2.753 178.715 176.000 -0.063 0.000 0.975 24 Q CA 1.027 56.795 55.803 -0.058 0.000 0.836 24 Q CB -0.112 28.600 28.738 -0.045 0.000 0.896 24 Q HN 0.466 nan 8.270 nan 0.000 0.428 25 Q N 0.379 120.131 119.800 -0.080 0.000 2.079 25 Q HA -0.101 4.238 4.340 -0.001 0.000 0.200 25 Q C 2.218 178.166 176.000 -0.086 0.000 0.974 25 Q CA 1.054 56.810 55.803 -0.078 0.000 0.840 25 Q CB -0.092 28.588 28.738 -0.097 0.000 0.898 25 Q HN 0.437 nan 8.270 nan 0.000 0.430 26 L N 0.098 121.247 121.223 -0.123 0.000 2.156 26 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 26 L C 2.487 179.307 176.870 -0.083 0.000 1.095 26 L CA 0.765 55.523 54.840 -0.137 0.000 0.770 26 L CB -0.568 41.386 42.059 -0.174 0.000 0.914 26 L HN 0.116 nan 8.230 nan 0.000 0.439 27 A N -0.138 122.641 122.820 -0.069 0.000 1.877 27 A HA -0.252 4.067 4.320 -0.001 0.000 0.216 27 A C 2.228 179.788 177.584 -0.040 0.000 1.186 27 A CA 1.589 53.591 52.037 -0.058 0.000 0.620 27 A CB -0.440 18.519 19.000 -0.068 0.000 0.822 27 A HN 0.474 nan 8.150 nan 0.000 0.443 28 Q N -0.603 119.177 119.800 -0.034 0.000 2.050 28 Q HA -0.094 4.245 4.340 -0.001 0.000 0.202 28 Q C 2.472 178.481 176.000 0.015 0.000 0.980 28 Q CA 1.396 57.189 55.803 -0.016 0.000 0.840 28 Q CB -0.423 28.305 28.738 -0.017 0.000 0.898 28 Q HN 0.663 nan 8.270 nan 0.000 0.424 29 A N 1.259 124.100 122.820 0.035 0.000 1.877 29 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 29 A C 2.336 180.053 177.584 0.222 0.000 1.186 29 A CA 2.086 54.205 52.037 0.137 0.000 0.620 29 A CB -0.999 18.114 19.000 0.188 0.000 0.822 29 A HN 0.543 nan 8.150 nan 0.000 0.443 30 T N -4.525 110.101 114.554 0.120 0.000 3.067 30 T HA 0.365 4.714 4.350 -0.001 0.000 0.261 30 T C 1.514 176.256 174.700 0.069 0.000 1.110 30 T CA 1.175 63.348 62.100 0.121 0.000 1.113 30 T CB -0.075 68.794 68.868 0.003 0.000 0.917 30 T HN 1.772 nan 8.240 nan 0.000 0.499 31 G N 1.387 110.206 108.800 0.031 0.000 2.159 31 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.256 31 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.256 31 G C 0.010 174.901 174.900 -0.014 0.000 0.977 31 G CA 0.098 45.201 45.100 0.006 0.000 0.652 31 G HN 0.596 nan 8.290 nan 0.000 0.531 32 K N 0.625 121.015 120.400 -0.018 0.000 2.110 32 K HA 0.483 4.803 4.320 -0.001 0.000 0.263 32 K C -2.475 174.045 176.600 -0.133 0.000 0.975 32 K CA -2.101 54.169 56.287 -0.028 0.000 0.895 32 K CB 1.242 33.765 32.500 0.038 0.000 1.060 32 K HN 0.006 nan 8.250 nan 0.000 0.448 33 P HA 0.040 nan 4.420 nan 0.000 0.266 33 P C -1.939 175.159 177.300 -0.337 0.000 1.195 33 P CA -0.989 61.839 63.100 -0.454 0.000 0.768 33 P CB 0.155 31.311 31.700 -0.906 0.000 0.838 34 P HA -0.229 nan 4.420 nan 0.000 0.217 34 P C 1.520 178.772 177.300 -0.080 0.000 1.148 34 P CA 1.305 64.337 63.100 -0.113 0.000 0.828 34 P CB -0.035 31.614 31.700 -0.085 0.000 0.783 35 Q N -1.163 118.556 119.800 -0.135 0.000 2.248 35 Q HA -0.198 4.141 4.340 -0.001 0.000 0.208 35 Q C 1.204 177.312 176.000 0.179 0.000 0.984 35 Q CA 1.717 57.518 55.803 -0.003 0.000 0.875 35 Q CB -0.928 27.796 28.738 -0.022 0.000 0.910 35 Q HN 0.296 nan 8.270 nan 0.000 0.433 36 Y N -0.790 119.469 120.300 -0.069 0.000 2.466 36 Y HA 0.240 4.789 4.550 -0.001 0.000 0.272 36 Y C 0.199 176.048 175.900 -0.085 0.000 1.169 36 Y CA -0.937 57.090 58.100 -0.122 0.000 1.285 36 Y CB 0.242 38.593 38.460 -0.181 0.000 1.078 36 Y HN 0.011 nan 8.280 nan 0.000 0.523 37 I N 0.955 121.581 120.570 0.092 0.000 2.331 37 I HA 0.455 4.624 4.170 -0.001 0.000 0.292 37 I C 0.292 176.446 176.117 0.061 0.000 0.998 37 I CA -1.012 60.320 61.300 0.052 0.000 1.267 37 I CB 0.756 38.763 38.000 0.012 0.000 1.386 37 I HN -0.067 nan 8.210 nan 0.000 0.476 38 A N 7.127 129.991 122.820 0.072 0.000 2.342 38 A HA 0.802 5.121 4.320 -0.001 0.000 0.323 38 A C -0.514 177.134 177.584 0.107 0.000 1.125 38 A CA -0.509 51.576 52.037 0.079 0.000 0.785 38 A CB 1.641 20.685 19.000 0.074 0.000 1.221 38 A HN 0.572 nan 8.150 nan 0.000 0.463 39 V N 0.209 120.187 119.914 0.106 0.000 2.735 39 V HA 0.746 4.865 4.120 -0.001 0.000 0.310 39 V C -0.640 175.556 176.094 0.169 0.000 1.061 39 V CA -0.524 61.867 62.300 0.152 0.000 0.913 39 V CB 1.496 33.391 31.823 0.120 0.000 1.005 39 V HN 1.053 nan 8.190 nan 0.000 0.428 40 H N 2.143 121.227 119.070 0.023 0.000 2.934 40 H HA 0.768 5.323 4.556 -0.001 0.000 0.340 40 H C -2.012 173.314 175.328 -0.004 0.000 1.008 40 H CA -0.646 55.403 56.048 0.003 0.000 1.317 40 H CB 2.263 32.009 29.762 -0.026 0.000 1.670 40 H HN 0.712 nan 8.280 nan 0.000 0.516 41 V N 6.224 126.266 119.914 0.213 0.000 2.448 41 V HA 0.249 4.368 4.120 -0.001 0.000 0.295 41 V C -0.407 175.714 176.094 0.047 0.000 1.025 41 V CA -0.725 61.638 62.300 0.104 0.000 0.859 41 V CB 1.639 33.617 31.823 0.257 0.000 0.988 41 V HN 0.537 nan 8.190 nan 0.000 0.431 42 V N 7.359 127.228 119.914 -0.075 0.000 2.305 42 V HA 0.389 4.509 4.120 -0.001 0.000 0.275 42 V C -2.097 173.982 176.094 -0.025 0.000 1.020 42 V CA -1.278 60.987 62.300 -0.059 0.000 0.811 42 V CB 1.336 33.062 31.823 -0.161 0.000 1.031 42 V HN 0.711 nan 8.190 nan 0.000 0.439 43 P HA 0.350 nan 4.420 nan 0.000 0.297 43 P C -0.223 177.075 177.300 -0.003 0.000 1.307 43 P CA -0.109 62.988 63.100 -0.005 0.000 0.773 43 P CB 0.829 32.527 31.700 -0.004 0.000 1.265 44 D N -2.603 117.793 120.400 -0.007 0.000 2.882 44 D HA -0.122 4.518 4.640 -0.001 0.000 0.229 44 D C -0.056 176.244 176.300 -0.001 0.000 1.167 44 D CA 1.033 55.031 54.000 -0.003 0.000 0.759 44 D CB -0.694 40.106 40.800 0.001 0.000 1.088 44 D HN 0.381 nan 8.370 nan 0.000 0.425 45 Q N -0.032 119.767 119.800 -0.002 0.000 2.306 45 Q HA 0.363 4.702 4.340 -0.001 0.000 0.241 45 Q C 0.711 176.714 176.000 0.005 0.000 0.948 45 Q CA -0.300 55.503 55.803 0.000 0.000 0.886 45 Q CB 1.188 29.924 28.738 -0.003 0.000 1.227 45 Q HN 0.369 nan 8.270 nan 0.000 0.457 46 L N 4.747 125.974 121.223 0.007 0.000 2.334 46 L HA 0.308 4.647 4.340 -0.001 0.000 0.286 46 L C -0.347 176.532 176.870 0.015 0.000 1.108 46 L CA 0.048 54.894 54.840 0.010 0.000 0.875 46 L CB -0.162 41.902 42.059 0.008 0.000 1.246 46 L HN 0.612 nan 8.230 nan 0.000 0.439 47 M N 3.472 123.085 119.600 0.021 0.000 2.683 47 M HA 0.900 5.380 4.480 -0.001 0.000 0.274 47 M C -1.551 174.776 176.300 0.044 0.000 1.272 47 M CA -0.729 54.591 55.300 0.033 0.000 0.833 47 M CB 2.295 34.921 32.600 0.044 0.000 1.708 47 M HN 0.242 nan 8.290 nan 0.000 0.463 48 A N 0.917 123.770 122.820 0.056 0.000 2.556 48 A HA 0.907 5.226 4.320 -0.001 0.000 0.294 48 A C -2.285 175.367 177.584 0.112 0.000 1.091 48 A CA -0.591 51.489 52.037 0.073 0.000 0.704 48 A CB 1.874 20.898 19.000 0.040 0.000 1.300 48 A HN 0.898 nan 8.150 nan 0.000 0.406 49 F N 1.056 120.987 119.950 -0.031 0.000 2.579 49 F HA 0.527 5.054 4.527 -0.001 0.000 0.325 49 F C 1.008 176.782 175.800 -0.043 0.000 1.162 49 F CA 0.774 58.739 58.000 -0.057 0.000 0.946 49 F CB 1.871 40.803 39.000 -0.114 0.000 1.211 49 F HN 1.509 nan 8.300 nan 0.000 0.447 50 G N 3.218 111.995 108.800 -0.037 0.000 2.179 50 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.257 50 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.257 50 G C 1.056 175.984 174.900 0.047 0.000 1.010 50 G CA 0.518 45.642 45.100 0.041 0.000 0.736 50 G HN 2.172 nan 8.290 nan 0.000 0.513 51 G N -1.943 106.874 108.800 0.029 0.000 2.159 51 G HA2 0.042 4.001 3.960 -0.001 0.000 0.256 51 G HA3 0.042 4.001 3.960 -0.001 0.000 0.256 51 G C 0.487 175.411 174.900 0.039 0.000 0.977 51 G CA 1.409 46.525 45.100 0.027 0.000 0.652 51 G HN 2.199 nan 8.290 nan 0.000 0.531 52 S N -0.337 115.401 115.700 0.063 0.000 2.509 52 S HA 0.672 5.142 4.470 -0.001 0.000 0.297 52 S C 1.305 175.937 174.600 0.053 0.000 1.118 52 S CA 0.706 58.938 58.200 0.053 0.000 1.074 52 S CB 1.554 64.787 63.200 0.055 0.000 1.038 52 S HN 1.293 nan 8.310 nan 0.000 0.498 53 S N 2.519 118.237 115.700 0.031 0.000 2.597 53 S HA 0.253 4.723 4.470 -0.001 0.000 0.224 53 S C 0.253 174.860 174.600 0.013 0.000 0.955 53 S CA -0.465 57.750 58.200 0.025 0.000 0.933 53 S CB -0.185 63.024 63.200 0.016 0.000 0.788 53 S HN 0.696 nan 8.310 nan 0.000 0.488 54 E N 2.886 123.090 120.200 0.007 0.000 2.425 54 E HA 0.253 4.602 4.350 -0.001 0.000 0.258 54 E C -2.552 174.033 176.600 -0.025 0.000 1.151 54 E CA -2.166 54.225 56.400 -0.014 0.000 0.958 54 E CB -0.360 29.326 29.700 -0.024 0.000 0.968 54 E HN 0.168 nan 8.360 nan 0.000 0.451 55 P HA -0.093 nan 4.420 nan 0.000 0.261 55 P C -0.533 176.719 177.300 -0.080 0.000 1.173 55 P CA 0.472 63.541 63.100 -0.051 0.000 0.760 55 P CB 0.249 31.914 31.700 -0.057 0.000 0.783 56 C N 1.512 120.775 119.300 -0.062 0.000 3.332 56 C HA 0.955 5.414 4.460 -0.001 0.000 0.329 56 C C -1.160 173.812 174.990 -0.029 0.000 1.434 56 C CA -0.980 57.982 59.018 -0.093 0.000 1.314 56 C CB 1.229 28.949 27.740 -0.033 0.000 1.664 56 C HN 0.661 nan 8.230 nan 0.000 0.457 57 A N 0.749 123.561 122.820 -0.013 0.000 2.547 57 A HA 0.824 5.144 4.320 -0.001 0.000 0.297 57 A C -1.654 175.990 177.584 0.100 0.000 1.056 57 A CA -0.463 51.597 52.037 0.039 0.000 0.688 57 A CB 1.057 20.082 19.000 0.040 0.000 1.282 57 A HN 1.127 nan 8.150 nan 0.000 0.400 58 L N 1.508 122.785 121.223 0.091 0.000 2.343 58 L HA 0.564 4.903 4.340 -0.001 0.000 0.278 58 L C -0.781 176.107 176.870 0.031 0.000 0.996 58 L CA -0.492 54.422 54.840 0.123 0.000 0.831 58 L CB 1.456 43.587 42.059 0.119 0.000 1.232 58 L HN 0.816 nan 8.230 nan 0.000 0.413 59 C N 0.940 120.259 119.300 0.032 0.000 2.913 59 C HA 0.896 5.355 4.460 -0.001 0.000 0.322 59 C C 0.086 175.031 174.990 -0.074 0.000 1.292 59 C CA -0.800 58.162 59.018 -0.095 0.000 1.649 59 C CB 2.015 29.731 27.740 -0.041 0.000 2.139 59 C HN 0.841 nan 8.230 nan 0.000 0.475 60 S N 0.355 115.977 115.700 -0.130 0.000 2.536 60 S HA 0.766 5.235 4.470 -0.001 0.000 0.271 60 S C -1.539 173.105 174.600 0.073 0.000 1.134 60 S CA -0.536 57.660 58.200 -0.006 0.000 0.897 60 S CB 1.490 64.801 63.200 0.185 0.000 1.094 60 S HN 0.865 nan 8.310 nan 0.000 0.473 61 L N 2.489 123.739 121.223 0.045 0.000 2.372 61 L HA 0.673 5.012 4.340 -0.001 0.000 0.274 61 L C -1.653 175.318 176.870 0.169 0.000 0.988 61 L CA -0.130 54.833 54.840 0.205 0.000 0.833 61 L CB 1.108 43.274 42.059 0.178 0.000 1.236 61 L HN 0.954 nan 8.230 nan 0.000 0.410 62 H N 2.574 121.766 119.070 0.204 0.000 2.457 62 H HA 0.848 5.404 4.556 -0.001 0.000 0.335 62 H C -0.659 174.737 175.328 0.114 0.000 1.115 62 H CA -0.321 55.843 56.048 0.194 0.000 1.219 62 H CB 1.899 31.728 29.762 0.112 0.000 1.471 62 H HN 0.607 nan 8.280 nan 0.000 0.491 63 S N 2.038 117.865 115.700 0.212 0.000 2.537 63 S HA 0.383 4.853 4.470 -0.001 0.000 0.271 63 S C -1.172 173.474 174.600 0.077 0.000 1.148 63 S CA -0.788 57.474 58.200 0.103 0.000 0.868 63 S CB 0.718 63.962 63.200 0.073 0.000 1.115 63 S HN 0.560 nan 8.310 nan 0.000 0.461 64 I N 4.425 124.995 120.570 0.000 0.000 2.278 64 I HA 0.496 4.666 4.170 -0.001 0.000 0.296 64 I C 1.069 177.182 176.117 -0.007 0.000 1.121 64 I CA 0.635 61.926 61.300 -0.016 0.000 1.267 64 I CB -0.244 37.690 38.000 -0.110 0.000 1.447 64 I HN 1.025 nan 8.210 nan 0.000 0.509 65 G N 5.459 114.277 108.800 0.031 0.000 2.760 65 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.246 65 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.246 65 G C 0.273 175.208 174.900 0.059 0.000 1.359 65 G CA -0.679 44.441 45.100 0.033 0.000 0.861 65 G HN 0.560 nan 8.290 nan 0.000 0.541 66 K N -2.162 118.275 120.400 0.061 0.000 3.281 66 K HA -0.168 4.151 4.320 -0.001 0.000 0.295 66 K C 0.375 177.083 176.600 0.179 0.000 1.233 66 K CA 1.677 58.030 56.287 0.110 0.000 0.866 66 K CB -1.500 31.084 32.500 0.140 0.000 1.265 66 K HN 0.874 nan 8.250 nan 0.000 0.482 67 I N 0.399 121.034 120.570 0.108 0.000 2.436 67 I HA 0.652 4.822 4.170 -0.001 0.000 0.289 67 I C 0.904 177.017 176.117 -0.008 0.000 1.010 67 I CA -0.135 61.223 61.300 0.096 0.000 1.098 67 I CB 1.721 39.787 38.000 0.110 0.000 1.266 67 I HN 0.252 nan 8.210 nan 0.000 0.434 68 G N 3.025 111.770 108.800 -0.091 0.000 2.441 68 G HA2 0.423 4.382 3.960 -0.001 0.000 0.294 68 G HA3 0.423 4.382 3.960 -0.001 0.000 0.294 68 G C 0.418 175.222 174.900 -0.161 0.000 1.393 68 G CA -0.080 44.956 45.100 -0.106 0.000 0.796 68 G HN 0.697 nan 8.290 nan 0.000 0.494 69 G N 0.254 108.981 108.800 -0.121 0.000 2.672 69 G HA2 0.080 4.039 3.960 -0.001 0.000 0.218 69 G HA3 0.080 4.039 3.960 -0.001 0.000 0.218 69 G C 2.064 176.868 174.900 -0.159 0.000 1.238 69 G CA 2.932 47.959 45.100 -0.122 0.000 0.791 69 G HN 1.687 nan 8.290 nan 0.000 0.606 70 A N -0.149 122.579 122.820 -0.153 0.000 1.898 70 A HA -0.025 4.294 4.320 -0.001 0.000 0.216 70 A C 2.386 179.810 177.584 -0.267 0.000 1.181 70 A CA 1.980 53.914 52.037 -0.170 0.000 0.620 70 A CB -0.438 18.482 19.000 -0.133 0.000 0.819 70 A HN 0.512 nan 8.150 nan 0.000 0.442 71 Q N -0.233 119.365 119.800 -0.338 0.000 2.084 71 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 71 Q C 1.772 177.255 176.000 -0.862 0.000 0.978 71 Q CA 1.527 56.965 55.803 -0.609 0.000 0.844 71 Q CB -0.244 28.164 28.738 -0.551 0.000 0.898 71 Q HN 0.620 nan 8.270 nan 0.000 0.426 72 N N 0.457 118.795 118.700 -0.603 0.000 2.223 72 N HA -0.110 4.629 4.740 -0.001 0.000 0.185 72 N C 1.491 176.761 175.510 -0.399 0.000 1.016 72 N CA 0.978 53.621 53.050 -0.678 0.000 0.863 72 N CB -0.139 37.902 38.487 -0.743 0.000 0.983 72 N HN 0.190 nan 8.380 nan 0.000 0.429 73 R N 0.043 120.380 120.500 -0.271 0.000 2.075 73 R HA -0.003 4.337 4.340 -0.001 0.000 0.232 73 R C 2.228 178.460 176.300 -0.113 0.000 1.126 73 R CA 1.123 57.143 56.100 -0.134 0.000 0.963 73 R CB -0.353 29.881 30.300 -0.109 0.000 0.858 73 R HN 0.159 nan 8.270 nan 0.000 0.435 74 S N -0.120 115.456 115.700 -0.206 0.000 2.368 74 S HA -0.129 4.341 4.470 -0.001 0.000 0.224 74 S C 1.817 176.389 174.600 -0.046 0.000 1.029 74 S CA 1.017 59.120 58.200 -0.161 0.000 0.988 74 S CB -0.196 62.854 63.200 -0.250 0.000 0.838 74 S HN 0.400 nan 8.310 nan 0.000 0.462 75 Y N 1.283 121.548 120.300 -0.059 0.000 2.242 75 Y HA -0.085 4.465 4.550 -0.001 0.000 0.291 75 Y C 3.043 178.992 175.900 0.080 0.000 1.137 75 Y CA 0.806 58.908 58.100 0.003 0.000 1.181 75 Y CB -0.288 38.200 38.460 0.047 0.000 0.989 75 Y HN 0.286 nan 8.280 nan 0.000 0.527 76 S N 0.081 115.939 115.700 0.264 0.000 2.368 76 S HA -0.190 4.279 4.470 -0.001 0.000 0.224 76 S C 1.896 176.577 174.600 0.134 0.000 1.029 76 S CA 1.222 59.569 58.200 0.246 0.000 0.988 76 S CB -0.217 63.121 63.200 0.229 0.000 0.838 76 S HN 0.342 nan 8.310 nan 0.000 0.462 77 K N 0.826 121.275 120.400 0.081 0.000 2.026 77 K HA -0.089 4.231 4.320 -0.001 0.000 0.208 77 K C 2.190 178.819 176.600 0.048 0.000 1.048 77 K CA 1.119 57.435 56.287 0.049 0.000 0.929 77 K CB -0.280 32.231 32.500 0.019 0.000 0.713 77 K HN 0.236 nan 8.250 nan 0.000 0.439 78 L N 1.552 122.807 121.223 0.054 0.000 1.994 78 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 78 L C 1.980 178.861 176.870 0.018 0.000 1.071 78 L CA 1.605 56.466 54.840 0.034 0.000 0.745 78 L CB -0.431 41.653 42.059 0.042 0.000 0.892 78 L HN 0.212 nan 8.230 nan 0.000 0.431 79 L N -1.490 119.746 121.223 0.022 0.000 2.056 79 L HA -0.237 4.102 4.340 -0.001 0.000 0.207 79 L C 2.616 179.529 176.870 0.071 0.000 1.078 79 L CA 1.316 56.151 54.840 -0.008 0.000 0.749 79 L CB -0.844 41.190 42.059 -0.043 0.000 0.901 79 L HN 0.372 nan 8.230 nan 0.000 0.433 80 C N 0.158 119.510 119.300 0.086 0.000 2.425 80 C HA -0.084 4.375 4.460 -0.001 0.000 0.277 80 C C 2.908 177.932 174.990 0.056 0.000 1.280 80 C CA 0.788 59.851 59.018 0.074 0.000 1.744 80 C CB -1.541 26.236 27.740 0.061 0.000 1.989 80 C HN 0.710 nan 8.230 nan 0.000 0.491 81 G N 0.406 109.235 108.800 0.049 0.000 2.418 81 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.217 81 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.217 81 G C 1.561 176.495 174.900 0.057 0.000 1.158 81 G CA 0.620 45.744 45.100 0.040 0.000 0.771 81 G HN 0.520 nan 8.290 nan 0.000 0.545 82 L N -0.118 121.151 121.223 0.075 0.000 2.056 82 L HA 0.026 4.366 4.340 -0.001 0.000 0.207 82 L C 2.901 179.883 176.870 0.188 0.000 1.078 82 L CA 0.546 55.466 54.840 0.133 0.000 0.749 82 L CB -0.381 41.751 42.059 0.122 0.000 0.901 82 L HN 0.179 nan 8.230 nan 0.000 0.433 83 L N -0.553 120.773 121.223 0.172 0.000 2.131 83 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 83 L C 2.813 179.711 176.870 0.046 0.000 1.092 83 L CA 1.027 55.950 54.840 0.139 0.000 0.759 83 L CB -0.710 41.431 42.059 0.137 0.000 0.903 83 L HN 0.246 nan 8.230 nan 0.000 0.435 84 A N -0.463 122.378 122.820 0.036 0.000 1.872 84 A HA -0.134 4.186 4.320 -0.001 0.000 0.214 84 A C 2.253 179.839 177.584 0.003 0.000 1.187 84 A CA 1.109 53.149 52.037 0.004 0.000 0.614 84 A CB -0.255 18.746 19.000 0.002 0.000 0.826 84 A HN 0.262 nan 8.150 nan 0.000 0.442 85 E N -0.218 119.997 120.200 0.024 0.000 2.072 85 E HA -0.108 4.242 4.350 -0.001 0.000 0.190 85 E C 2.237 178.845 176.600 0.013 0.000 0.982 85 E CA 0.807 57.220 56.400 0.021 0.000 0.803 85 E CB -0.198 29.524 29.700 0.036 0.000 0.755 85 E HN 0.406 nan 8.360 nan 0.000 0.453 86 R N -0.087 120.429 120.500 0.026 0.000 2.112 86 R HA 0.157 4.497 4.340 -0.001 0.000 0.216 86 R C 2.263 178.469 176.300 -0.157 0.000 1.080 86 R CA 0.440 56.520 56.100 -0.034 0.000 0.996 86 R CB -0.288 30.040 30.300 0.047 0.000 0.902 86 R HN 0.190 nan 8.270 nan 0.000 0.449 87 L N 0.928 122.058 121.223 -0.155 0.000 2.693 87 L HA 0.256 4.595 4.340 -0.001 0.000 0.235 87 L C -0.205 176.607 176.870 -0.097 0.000 1.127 87 L CA -0.309 54.425 54.840 -0.176 0.000 0.914 87 L CB 0.234 42.169 42.059 -0.207 0.000 1.193 87 L HN -0.049 nan 8.230 nan 0.000 0.502 88 R N 0.483 120.944 120.500 -0.065 0.000 3.422 88 R HA -0.132 4.208 4.340 -0.001 0.000 0.267 88 R C -0.593 175.674 176.300 -0.054 0.000 1.074 88 R CA 0.683 56.753 56.100 -0.050 0.000 0.718 88 R CB -3.071 27.199 30.300 -0.049 0.000 1.157 88 R HN 0.340 nan 8.270 nan 0.000 0.440 89 I N 0.691 121.229 120.570 -0.053 0.000 2.354 89 I HA 0.147 4.317 4.170 -0.001 0.000 0.292 89 I C 0.625 176.697 176.117 -0.075 0.000 0.989 89 I CA -0.549 60.711 61.300 -0.068 0.000 1.188 89 I CB 1.777 39.740 38.000 -0.061 0.000 1.342 89 I HN -0.025 nan 8.210 nan 0.000 0.457 90 S N 7.946 123.584 115.700 -0.103 0.000 2.537 90 S HA 0.058 4.528 4.470 -0.001 0.000 0.286 90 S C -1.534 172.983 174.600 -0.138 0.000 1.299 90 S CA -0.792 57.343 58.200 -0.109 0.000 1.067 90 S CB 0.723 63.849 63.200 -0.122 0.000 0.864 90 S HN 0.471 nan 8.310 nan 0.000 0.494 91 P HA -0.159 nan 4.420 nan 0.000 0.217 91 P C 0.742 177.962 177.300 -0.133 0.000 1.148 91 P CA 1.073 64.127 63.100 -0.076 0.000 0.828 91 P CB -0.030 31.652 31.700 -0.030 0.000 0.783 92 D N -1.791 118.507 120.400 -0.170 0.000 2.324 92 D HA -0.060 4.580 4.640 -0.001 0.000 0.235 92 D C 0.866 176.833 176.300 -0.556 0.000 1.095 92 D CA 0.316 54.185 54.000 -0.218 0.000 0.871 92 D CB -0.556 40.174 40.800 -0.117 0.000 0.906 92 D HN 0.165 nan 8.370 nan 0.000 0.522 93 R N 0.003 120.072 120.500 -0.719 0.000 2.690 93 R HA 0.337 4.677 4.340 -0.001 0.000 0.419 93 R C -0.987 174.694 176.300 -1.032 0.000 1.090 93 R CA -0.257 55.007 56.100 -1.393 0.000 1.064 93 R CB 1.467 31.310 30.300 -0.762 0.000 1.391 93 R HN -0.005 nan 8.270 nan 0.000 0.586 94 V N 0.743 120.272 119.914 -0.642 0.000 2.638 94 V HA 0.406 4.525 4.120 -0.001 0.000 0.306 94 V C -0.877 175.246 176.094 0.048 0.000 1.052 94 V CA -0.824 61.367 62.300 -0.181 0.000 0.885 94 V CB 2.182 33.980 31.823 -0.042 0.000 0.999 94 V HN 0.193 nan 8.190 nan 0.000 0.424 95 Y N 4.239 124.666 120.300 0.212 0.000 2.376 95 Y HA 0.690 5.240 4.550 -0.001 0.000 0.340 95 Y C -0.174 175.770 175.900 0.074 0.000 0.965 95 Y CA -1.003 57.204 58.100 0.179 0.000 1.078 95 Y CB 2.369 40.946 38.460 0.194 0.000 1.193 95 Y HN 0.467 nan 8.280 nan 0.000 0.452 96 I N 3.654 124.335 120.570 0.186 0.000 2.439 96 I HA 0.243 4.413 4.170 -0.001 0.000 0.285 96 I C -1.035 174.908 176.117 -0.291 0.000 1.021 96 I CA -0.492 60.770 61.300 -0.064 0.000 1.091 96 I CB 1.599 39.527 38.000 -0.120 0.000 1.242 96 I HN 0.607 nan 8.210 nan 0.000 0.439 97 N N 5.426 123.945 118.700 -0.302 0.000 2.434 97 N HA 0.406 5.145 4.740 -0.001 0.000 0.272 97 N C -1.434 173.666 175.510 -0.684 0.000 1.040 97 N CA -0.491 52.312 53.050 -0.412 0.000 0.956 97 N CB 1.002 39.337 38.487 -0.253 0.000 1.108 97 N HN 0.383 nan 8.380 nan 0.000 0.481 98 Y N 1.898 121.936 120.300 -0.437 0.000 2.342 98 Y HA 0.338 4.888 4.550 -0.001 0.000 0.334 98 Y C -0.711 174.806 175.900 -0.640 0.000 1.067 98 Y CA -0.549 57.340 58.100 -0.351 0.000 1.128 98 Y CB 0.829 39.223 38.460 -0.110 0.000 1.200 98 Y HN 0.426 nan 8.280 nan 0.000 0.464 99 Y N 1.300 121.579 120.300 -0.035 0.000 2.338 99 Y HA 0.222 4.772 4.550 -0.001 0.000 0.333 99 Y C -0.578 175.344 175.900 0.037 0.000 0.968 99 Y CA -1.430 56.632 58.100 -0.064 0.000 1.123 99 Y CB 1.413 39.714 38.460 -0.265 0.000 1.165 99 Y HN 0.500 nan 8.280 nan 0.000 0.452 100 D N 4.469 124.977 120.400 0.180 0.000 2.441 100 D HA 0.189 4.828 4.640 -0.001 0.000 0.221 100 D C -0.520 175.868 176.300 0.147 0.000 1.156 100 D CA -0.220 53.863 54.000 0.139 0.000 0.896 100 D CB 0.525 41.379 40.800 0.091 0.000 1.028 100 D HN 0.322 nan 8.370 nan 0.000 0.509 101 M N 2.641 122.334 119.600 0.155 0.000 2.211 101 M HA 0.149 4.629 4.480 -0.001 0.000 0.356 101 M C 0.587 176.943 176.300 0.094 0.000 1.216 101 M CA -0.412 54.971 55.300 0.139 0.000 1.134 101 M CB 0.506 33.198 32.600 0.153 0.000 1.564 101 M HN 0.301 nan 8.290 nan 0.000 0.463 102 N N 1.583 120.336 118.700 0.089 0.000 2.520 102 N HA 0.193 4.932 4.740 -0.001 0.000 0.273 102 N C 0.670 176.230 175.510 0.084 0.000 1.155 102 N CA 0.277 53.371 53.050 0.073 0.000 0.967 102 N CB 1.319 39.846 38.487 0.066 0.000 1.092 102 N HN 0.723 nan 8.380 nan 0.000 0.457 103 A N 4.228 127.096 122.820 0.080 0.000 1.917 103 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 103 A C 2.043 179.718 177.584 0.153 0.000 1.182 103 A CA 2.182 54.294 52.037 0.125 0.000 0.633 103 A CB -0.940 18.127 19.000 0.112 0.000 0.819 103 A HN 0.816 nan 8.150 nan 0.000 0.448 104 A N -0.503 122.378 122.820 0.102 0.000 2.125 104 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 104 A C 1.409 179.039 177.584 0.076 0.000 1.156 104 A CA 1.381 53.467 52.037 0.082 0.000 0.671 104 A CB -0.388 18.647 19.000 0.058 0.000 0.794 104 A HN 0.516 nan 8.150 nan 0.000 0.459 105 N N -0.270 118.482 118.700 0.086 0.000 2.279 105 N HA 0.202 4.941 4.740 -0.001 0.000 0.226 105 N C -0.887 174.678 175.510 0.092 0.000 1.126 105 N CA 0.292 53.387 53.050 0.075 0.000 0.846 105 N CB 0.978 39.506 38.487 0.068 0.000 1.050 105 N HN 0.151 nan 8.380 nan 0.000 0.502 106 V N 0.114 120.111 119.914 0.139 0.000 2.443 106 V HA 0.584 4.703 4.120 -0.001 0.000 0.293 106 V C 0.533 176.718 176.094 0.152 0.000 1.021 106 V CA -1.109 61.304 62.300 0.188 0.000 0.848 106 V CB 1.569 33.587 31.823 0.326 0.000 0.998 106 V HN 0.116 nan 8.190 nan 0.000 0.424 107 G N 3.042 111.894 108.800 0.087 0.000 2.400 107 G HA2 0.599 4.559 3.960 -0.001 0.000 0.301 107 G HA3 0.599 4.559 3.960 -0.001 0.000 0.301 107 G C -1.554 173.392 174.900 0.077 0.000 1.154 107 G CA -0.429 44.681 45.100 0.018 0.000 0.852 107 G HN 0.856 nan 8.290 nan 0.000 0.511 108 W N 1.934 123.060 121.300 -0.291 0.000 3.645 108 W HA 0.381 5.041 4.660 -0.001 0.000 0.285 108 W C -0.123 176.230 176.519 -0.276 0.000 1.266 108 W CA -0.820 56.358 57.345 -0.279 0.000 1.212 108 W CB 0.504 29.714 29.460 -0.417 0.000 1.306 108 W HN 0.809 nan 8.180 nan 0.000 0.552 109 N N 4.715 122.781 118.700 -1.056 0.000 2.705 109 N HA -0.334 4.406 4.740 -0.001 0.000 0.255 109 N C 0.299 175.489 175.510 -0.533 0.000 1.008 109 N CA 1.590 54.016 53.050 -1.040 0.000 0.742 109 N CB -0.945 36.440 38.487 -1.836 0.000 0.906 109 N HN 0.878 nan 8.380 nan 0.000 0.541 110 N N -1.860 116.635 118.700 -0.340 0.000 2.863 110 N HA -0.238 4.502 4.740 -0.001 0.000 0.245 110 N C -0.432 174.973 175.510 -0.175 0.000 1.001 110 N CA 1.158 54.079 53.050 -0.216 0.000 0.901 110 N CB -0.700 37.670 38.487 -0.194 0.000 1.124 110 N HN 0.491 nan 8.380 nan 0.000 0.582 111 S N -1.851 113.731 115.700 -0.198 0.000 3.121 111 S HA 0.749 5.219 4.470 -0.001 0.000 0.324 111 S C -0.989 173.521 174.600 -0.149 0.000 1.192 111 S CA 0.130 58.244 58.200 -0.144 0.000 0.937 111 S CB 1.501 64.622 63.200 -0.132 0.000 1.336 111 S HN 0.273 nan 8.310 nan 0.000 0.664 112 T N -0.613 113.863 114.554 -0.130 0.000 2.901 112 T HA 0.745 5.094 4.350 -0.001 0.000 0.293 112 T C -0.588 174.026 174.700 -0.143 0.000 1.084 112 T CA -0.584 61.438 62.100 -0.129 0.000 1.008 112 T CB 0.588 69.448 68.868 -0.013 0.000 1.170 112 T HN 0.334 nan 8.240 nan 0.000 0.509 113 F N 1.443 121.437 119.950 0.072 0.000 2.373 113 F HA 0.578 5.105 4.527 -0.001 0.000 0.302 113 F C 1.523 177.338 175.800 0.025 0.000 1.247 113 F CA 0.433 58.456 58.000 0.038 0.000 1.169 113 F CB -0.011 38.977 39.000 -0.020 0.000 1.309 113 F HN 1.267 nan 8.300 nan 0.000 0.537 114 A N 0.000 122.953 122.820 0.222 0.000 2.254 114 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 114 A CA 0.000 52.111 52.037 0.123 0.000 0.836 114 A CB 0.000 19.068 19.000 0.113 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486