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 1bmz_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVT 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.014 174.990 0.040 0.000 1.270 10 C CA 0.000 59.041 59.018 0.037 0.000 1.963 10 C CB 0.000 27.782 27.740 0.069 0.000 2.134 11 P HA 0.149 nan 4.420 nan 0.000 0.245 11 P C -0.071 177.262 177.300 0.054 0.000 1.206 11 P CA 0.398 63.570 63.100 0.120 0.000 0.781 11 P CB 0.520 32.406 31.700 0.310 0.000 0.994 12 L N 0.008 121.147 121.223 -0.139 0.000 2.482 12 L HA 0.576 4.914 4.340 -0.003 0.000 0.269 12 L C -1.161 175.628 176.870 -0.135 0.000 0.967 12 L CA -0.626 54.102 54.840 -0.186 0.000 0.851 12 L CB 1.996 43.717 42.059 -0.563 0.000 1.242 12 L HN -0.238 nan 8.230 nan 0.000 0.404 13 M N 5.047 124.591 119.600 -0.094 0.000 2.464 13 M HA 0.670 5.148 4.480 -0.003 0.000 0.308 13 M C -1.821 174.383 176.300 -0.159 0.000 1.127 13 M CA -0.628 54.572 55.300 -0.166 0.000 0.913 13 M CB 2.330 34.845 32.600 -0.142 0.000 1.689 13 M HN 0.390 nan 8.290 nan 0.000 0.445 14 V N 4.260 124.045 119.914 -0.214 0.000 2.656 14 V HA 0.591 4.709 4.120 -0.003 0.000 0.307 14 V C -0.474 175.511 176.094 -0.182 0.000 1.051 14 V CA -0.891 61.311 62.300 -0.164 0.000 0.893 14 V CB 2.185 33.922 31.823 -0.143 0.000 0.999 14 V HN 0.711 nan 8.190 nan 0.000 0.426 15 K N 3.071 123.390 120.400 -0.136 0.000 2.443 15 K HA 0.751 5.069 4.320 -0.003 0.000 0.252 15 K C -1.874 174.660 176.600 -0.111 0.000 0.933 15 K CA -0.404 55.812 56.287 -0.119 0.000 0.792 15 K CB 2.289 34.737 32.500 -0.086 0.000 1.185 15 K HN 0.495 nan 8.250 nan 0.000 0.425 16 V N 5.391 125.227 119.914 -0.129 0.000 2.588 16 V HA 0.531 4.650 4.120 -0.003 0.000 0.304 16 V C -0.282 175.723 176.094 -0.148 0.000 1.042 16 V CA -0.922 61.284 62.300 -0.157 0.000 0.877 16 V CB 1.820 33.498 31.823 -0.241 0.000 0.996 16 V HN 0.636 nan 8.190 nan 0.000 0.425 17 L N 2.875 124.032 121.223 -0.110 0.000 2.341 17 L HA 0.653 4.991 4.340 -0.003 0.000 0.267 17 L C -0.791 176.049 176.870 -0.051 0.000 1.009 17 L CA -0.612 54.188 54.840 -0.068 0.000 0.819 17 L CB 2.303 44.354 42.059 -0.013 0.000 1.323 17 L HN 0.574 nan 8.230 nan 0.000 0.425 18 D N 1.037 121.438 120.400 0.001 0.000 2.329 18 D HA 0.366 5.004 4.640 -0.003 0.000 0.232 18 D C 0.325 176.734 176.300 0.181 0.000 1.088 18 D CA -0.311 53.755 54.000 0.109 0.000 0.835 18 D CB 2.230 43.110 40.800 0.134 0.000 1.078 18 D HN 0.600 nan 8.370 nan 0.000 0.495 19 A N 3.272 126.241 122.820 0.249 0.000 2.169 19 A HA 0.059 4.378 4.320 -0.003 0.000 0.212 19 A C 1.797 179.502 177.584 0.201 0.000 1.153 19 A CA 0.353 52.507 52.037 0.195 0.000 0.756 19 A CB 0.213 19.321 19.000 0.181 0.000 0.813 19 A HN 0.478 nan 8.150 nan 0.000 0.471 20 V N -0.500 119.589 119.914 0.292 0.000 2.685 20 V HA -0.040 4.078 4.120 -0.003 0.000 0.244 20 V C 2.251 178.457 176.094 0.187 0.000 1.054 20 V CA 1.472 63.912 62.300 0.233 0.000 1.076 20 V CB -0.483 31.522 31.823 0.304 0.000 0.725 20 V HN 0.527 nan 8.190 nan 0.000 0.467 21 R N 0.069 120.691 120.500 0.204 0.000 2.308 21 R HA 0.317 4.655 4.340 -0.003 0.000 0.202 21 R C 1.382 177.745 176.300 0.105 0.000 0.898 21 R CA 0.633 56.818 56.100 0.142 0.000 1.046 21 R CB 0.488 30.876 30.300 0.147 0.000 1.026 21 R HN 0.483 nan 8.270 nan 0.000 0.512 22 G N 2.297 111.162 108.800 0.107 0.000 2.298 22 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.287 22 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.287 22 G C -0.131 174.806 174.900 0.061 0.000 1.075 22 G CA 0.548 45.694 45.100 0.076 0.000 0.960 22 G HN 0.461 nan 8.290 nan 0.000 0.502 23 S N -1.507 114.233 115.700 0.065 0.000 2.625 23 S HA 0.886 5.354 4.470 -0.003 0.000 0.271 23 S C -3.139 171.477 174.600 0.027 0.000 1.161 23 S CA -1.150 57.077 58.200 0.046 0.000 0.820 23 S CB 3.095 66.328 63.200 0.054 0.000 1.137 23 S HN 0.274 nan 8.310 nan 0.000 0.470 24 P HA 0.364 nan 4.420 nan 0.000 0.275 24 P C -0.850 176.423 177.300 -0.045 0.000 1.228 24 P CA -0.106 62.977 63.100 -0.029 0.000 0.786 24 P CB 0.502 32.188 31.700 -0.022 0.000 0.927 25 A N 4.677 127.403 122.820 -0.157 0.000 2.343 25 A HA 0.403 4.721 4.320 -0.003 0.000 0.305 25 A C 0.440 177.907 177.584 -0.195 0.000 1.308 25 A CA -0.568 51.275 52.037 -0.325 0.000 0.949 25 A CB -0.835 17.658 19.000 -0.844 0.000 1.148 25 A HN 0.453 nan 8.150 nan 0.000 0.545 26 I N 1.777 122.345 120.570 -0.003 0.000 2.440 26 I HA 0.203 4.371 4.170 -0.003 0.000 0.294 26 I C 0.632 176.774 176.117 0.042 0.000 0.995 26 I CA -0.390 60.917 61.300 0.011 0.000 1.306 26 I CB 0.850 38.872 38.000 0.036 0.000 1.407 26 I HN 0.813 nan 8.210 nan 0.000 0.501 27 N N 2.048 120.747 118.700 -0.002 0.000 2.747 27 N HA -0.143 4.595 4.740 -0.003 0.000 0.249 27 N C -0.866 174.648 175.510 0.007 0.000 1.107 27 N CA 0.334 53.387 53.050 0.005 0.000 0.707 27 N CB -0.806 37.697 38.487 0.026 0.000 1.054 27 N HN 0.289 nan 8.380 nan 0.000 0.555 28 V N 0.433 120.314 119.914 -0.054 0.000 2.461 28 V HA 0.600 4.718 4.120 -0.003 0.000 0.275 28 V C 0.987 177.035 176.094 -0.076 0.000 1.047 28 V CA -0.338 61.910 62.300 -0.087 0.000 0.955 28 V CB 1.257 32.931 31.823 -0.248 0.000 0.988 28 V HN 0.354 nan 8.190 nan 0.000 0.471 29 A N 5.535 128.335 122.820 -0.033 0.000 2.440 29 A HA 0.618 4.937 4.320 -0.003 0.000 0.251 29 A C -0.369 177.185 177.584 -0.051 0.000 1.089 29 A CA -0.174 51.840 52.037 -0.037 0.000 0.779 29 A CB 0.417 19.453 19.000 0.061 0.000 1.022 29 A HN 0.716 nan 8.150 nan 0.000 0.492 30 V N 3.611 123.435 119.914 -0.151 0.000 2.638 30 V HA 0.403 4.521 4.120 -0.003 0.000 0.306 30 V C -1.000 174.920 176.094 -0.291 0.000 1.052 30 V CA -0.522 61.697 62.300 -0.135 0.000 0.885 30 V CB 1.734 33.472 31.823 -0.141 0.000 0.999 30 V HN 1.001 nan 8.190 nan 0.000 0.424 31 H N 1.861 120.852 119.070 -0.131 0.000 2.529 31 H HA 0.731 5.285 4.556 -0.003 0.000 0.348 31 H C -0.700 174.410 175.328 -0.363 0.000 1.079 31 H CA -0.490 55.391 56.048 -0.277 0.000 1.198 31 H CB 2.107 31.720 29.762 -0.248 0.000 1.521 31 H HN 0.456 nan 8.280 nan 0.000 0.514 32 V N 4.510 124.209 119.914 -0.358 0.000 2.513 32 V HA 0.426 4.545 4.120 -0.003 0.000 0.299 32 V C -0.686 175.175 176.094 -0.389 0.000 1.035 32 V CA -0.647 61.547 62.300 -0.177 0.000 0.889 32 V CB 0.756 32.639 31.823 0.100 0.000 0.988 32 V HN 0.538 nan 8.190 nan 0.000 0.440 33 F N 2.673 122.742 119.950 0.197 0.000 2.593 33 F HA 0.741 5.265 4.527 -0.004 0.000 0.320 33 F C 0.131 176.105 175.800 0.290 0.000 1.060 33 F CA -0.837 57.320 58.000 0.262 0.000 0.940 33 F CB 1.959 41.057 39.000 0.162 0.000 1.268 33 F HN 0.306 nan 8.300 nan 0.000 0.475 34 R N 1.597 122.350 120.500 0.422 0.000 2.621 34 R HA 0.394 4.733 4.340 -0.003 0.000 0.292 34 R C -1.071 175.204 176.300 -0.043 0.000 0.969 34 R CA -0.937 55.112 56.100 -0.085 0.000 0.887 34 R CB 1.601 31.677 30.300 -0.373 0.000 1.180 34 R HN 0.698 nan 8.270 nan 0.000 0.450 35 K N 2.549 122.709 120.400 -0.400 0.000 2.412 35 K HA 0.195 4.513 4.320 -0.003 0.000 0.284 35 K C -0.465 175.894 176.600 -0.401 0.000 1.046 35 K CA 0.026 55.891 56.287 -0.705 0.000 0.999 35 K CB 0.906 32.861 32.500 -0.908 0.000 0.941 35 K HN 0.647 nan 8.250 nan 0.000 0.474 36 A N 3.401 126.034 122.820 -0.313 0.000 2.313 36 A HA 0.400 4.718 4.320 -0.003 0.000 0.261 36 A C 1.212 178.681 177.584 -0.191 0.000 1.090 36 A CA 0.345 52.273 52.037 -0.182 0.000 0.807 36 A CB 0.578 19.511 19.000 -0.111 0.000 1.055 36 A HN 0.934 nan 8.150 nan 0.000 0.492 37 A N 0.503 123.246 122.820 -0.128 0.000 1.986 37 A HA -0.156 4.162 4.320 -0.003 0.000 0.220 37 A C 1.298 178.815 177.584 -0.113 0.000 1.171 37 A CA 1.930 53.901 52.037 -0.111 0.000 0.640 37 A CB -0.558 18.398 19.000 -0.074 0.000 0.811 37 A HN 0.875 nan 8.150 nan 0.000 0.451 38 D N -1.695 118.640 120.400 -0.108 0.000 2.434 38 D HA 0.123 4.761 4.640 -0.003 0.000 0.232 38 D C -0.456 175.761 176.300 -0.138 0.000 1.166 38 D CA 0.464 54.404 54.000 -0.100 0.000 0.830 38 D CB -0.443 40.315 40.800 -0.071 0.000 0.960 38 D HN 0.291 nan 8.370 nan 0.000 0.497 39 D N 0.151 120.432 120.400 -0.197 0.000 3.039 39 D HA -0.159 4.479 4.640 -0.003 0.000 0.222 39 D C -0.299 175.795 176.300 -0.342 0.000 1.179 39 D CA 1.622 55.455 54.000 -0.278 0.000 0.880 39 D CB -1.228 39.450 40.800 -0.203 0.000 1.115 39 D HN 0.581 nan 8.370 nan 0.000 0.416 40 T N -3.667 110.716 114.554 -0.284 0.000 2.943 40 T HA 0.555 4.903 4.350 -0.003 0.000 0.284 40 T C 0.048 174.568 174.700 -0.300 0.000 1.015 40 T CA -0.829 61.133 62.100 -0.231 0.000 1.042 40 T CB 0.998 69.820 68.868 -0.077 0.000 1.055 40 T HN 0.172 nan 8.240 nan 0.000 0.500 41 W N 1.765 123.033 121.300 -0.054 0.000 2.387 41 W HA 0.351 5.012 4.660 0.001 0.000 0.310 41 W C 0.505 177.088 176.519 0.107 0.000 1.181 41 W CA -0.710 56.625 57.345 -0.016 0.000 1.333 41 W CB 0.513 29.874 29.460 -0.165 0.000 1.286 41 W HN 0.515 nan 8.180 nan 0.000 0.455 42 E N 4.340 124.753 120.200 0.355 0.000 2.283 42 E HA 0.210 4.558 4.350 -0.003 0.000 0.278 42 E C -2.198 174.684 176.600 0.470 0.000 1.027 42 E CA -1.983 54.610 56.400 0.322 0.000 0.843 42 E CB 0.752 30.572 29.700 0.200 0.000 1.062 42 E HN -0.017 nan 8.360 nan 0.000 0.401 43 P HA -0.023 nan 4.420 nan 0.000 0.267 43 P C -0.436 176.965 177.300 0.169 0.000 1.205 43 P CA 0.404 63.626 63.100 0.203 0.000 0.765 43 P CB 0.266 32.057 31.700 0.153 0.000 0.828 44 F N 3.558 123.456 119.950 -0.086 0.000 2.581 44 F HA 0.601 5.124 4.527 -0.005 0.000 0.278 44 F C 0.002 175.773 175.800 -0.048 0.000 1.000 44 F CA 0.429 58.434 58.000 0.009 0.000 1.230 44 F CB 0.432 39.514 39.000 0.137 0.000 1.008 44 F HN 0.354 nan 8.300 nan 0.000 0.695 45 A N -0.194 122.548 122.820 -0.129 0.000 2.608 45 A HA 0.675 4.993 4.320 -0.003 0.000 0.292 45 A C -1.142 176.310 177.584 -0.221 0.000 1.066 45 A CA 0.073 51.976 52.037 -0.223 0.000 0.676 45 A CB 0.685 19.561 19.000 -0.206 0.000 1.277 45 A HN 0.566 nan 8.150 nan 0.000 0.413 46 S N -0.706 114.846 115.700 -0.246 0.000 2.588 46 S HA 0.967 5.435 4.470 -0.003 0.000 0.269 46 S C -0.241 174.193 174.600 -0.276 0.000 1.157 46 S CA 0.040 58.028 58.200 -0.353 0.000 0.824 46 S CB 1.143 64.008 63.200 -0.559 0.000 1.126 46 S HN 2.698 nan 8.310 nan 0.000 0.464 47 G N 0.443 109.067 108.800 -0.294 0.000 2.428 47 G HA2 0.568 4.526 3.960 -0.003 0.000 0.304 47 G HA3 0.568 4.526 3.960 -0.003 0.000 0.304 47 G C -2.320 172.473 174.900 -0.177 0.000 1.303 47 G CA -0.870 44.112 45.100 -0.196 0.000 0.825 47 G HN 0.738 nan 8.290 nan 0.000 0.484 48 K N 0.327 120.654 120.400 -0.122 0.000 2.371 48 K HA 0.617 4.936 4.320 -0.003 0.000 0.251 48 K C 0.126 176.673 176.600 -0.088 0.000 0.934 48 K CA -0.603 55.626 56.287 -0.097 0.000 0.798 48 K CB 2.059 34.520 32.500 -0.065 0.000 1.204 48 K HN 0.820 nan 8.250 nan 0.000 0.427 49 T N -0.720 113.777 114.554 -0.096 0.000 2.900 49 T HA 0.099 4.448 4.350 -0.003 0.000 0.307 49 T C 0.770 175.437 174.700 -0.055 0.000 1.065 49 T CA -0.669 61.376 62.100 -0.093 0.000 1.105 49 T CB 0.901 69.696 68.868 -0.122 0.000 0.979 49 T HN 0.560 nan 8.240 nan 0.000 0.544 50 S N 1.394 117.073 115.700 -0.036 0.000 2.646 50 S HA 0.254 4.722 4.470 -0.003 0.000 0.273 50 S C 1.115 175.708 174.600 -0.012 0.000 1.168 50 S CA -0.915 57.278 58.200 -0.012 0.000 1.013 50 S CB 0.414 63.623 63.200 0.016 0.000 1.098 50 S HN 0.738 nan 8.310 nan 0.000 0.544 51 E N 0.845 121.044 120.200 -0.001 0.000 2.333 51 E HA -0.075 4.273 4.350 -0.003 0.000 0.198 51 E C 1.749 178.350 176.600 0.001 0.000 1.007 51 E CA 1.247 57.648 56.400 0.001 0.000 0.845 51 E CB -0.409 29.293 29.700 0.004 0.000 0.766 51 E HN 0.747 nan 8.360 nan 0.000 0.507 52 S N -0.942 114.760 115.700 0.003 0.000 2.577 52 S HA 0.280 4.749 4.470 -0.003 0.000 0.219 52 S C 1.476 176.069 174.600 -0.012 0.000 0.962 52 S CA 0.384 58.587 58.200 0.005 0.000 0.921 52 S CB 0.367 63.581 63.200 0.023 0.000 0.789 52 S HN 0.257 nan 8.310 nan 0.000 0.497 53 G N 0.552 109.332 108.800 -0.033 0.000 2.155 53 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.257 53 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.257 53 G C -0.274 174.573 174.900 -0.088 0.000 0.983 53 G CA 0.352 45.408 45.100 -0.073 0.000 0.676 53 G HN 0.626 nan 8.290 nan 0.000 0.528 54 E N -0.937 119.224 120.200 -0.064 0.000 2.202 54 E HA 0.682 5.030 4.350 -0.003 0.000 0.272 54 E C -0.805 175.696 176.600 -0.166 0.000 0.951 54 E CA -1.041 55.285 56.400 -0.123 0.000 0.813 54 E CB 2.063 31.747 29.700 -0.026 0.000 1.151 54 E HN 0.146 nan 8.360 nan 0.000 0.398 55 L N 3.090 124.121 121.223 -0.320 0.000 2.372 55 L HA 0.380 4.718 4.340 -0.003 0.000 0.273 55 L C -1.522 175.087 176.870 -0.436 0.000 0.989 55 L CA -0.263 54.418 54.840 -0.264 0.000 0.841 55 L CB 0.596 42.539 42.059 -0.194 0.000 1.225 55 L HN 0.579 nan 8.230 nan 0.000 0.414 56 H N 2.510 121.540 119.070 -0.067 0.000 2.676 56 H HA 0.717 5.271 4.556 -0.003 0.000 0.352 56 H C 0.773 176.058 175.328 -0.071 0.000 1.193 56 H CA -0.122 55.888 56.048 -0.064 0.000 1.243 56 H CB 1.723 31.454 29.762 -0.051 0.000 1.751 56 H HN 0.749 nan 8.280 nan 0.000 0.567 57 G N 0.476 109.317 108.800 0.069 0.000 2.221 57 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.265 57 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.265 57 G C 0.756 175.623 174.900 -0.054 0.000 1.041 57 G CA 0.649 45.750 45.100 0.003 0.000 0.807 57 G HN 0.513 nan 8.290 nan 0.000 0.502 58 L N -0.571 120.601 121.223 -0.085 0.000 2.056 58 L HA 0.109 4.447 4.340 -0.003 0.000 0.207 58 L C 1.795 178.587 176.870 -0.131 0.000 1.078 58 L CA 2.002 56.770 54.840 -0.119 0.000 0.749 58 L CB -0.300 41.681 42.059 -0.129 0.000 0.901 58 L HN 0.578 nan 8.230 nan 0.000 0.433 59 T N -3.686 110.803 114.554 -0.108 0.000 2.647 59 T HA 0.481 4.829 4.350 -0.003 0.000 0.295 59 T C -0.410 174.282 174.700 -0.013 0.000 1.126 59 T CA -0.507 61.552 62.100 -0.067 0.000 1.040 59 T CB 1.812 70.695 68.868 0.024 0.000 1.472 59 T HN 0.065 nan 8.240 nan 0.000 0.500 60 T N -1.704 112.885 114.554 0.058 0.000 2.916 60 T HA 0.561 4.909 4.350 -0.003 0.000 0.292 60 T C 0.509 175.308 174.700 0.166 0.000 1.064 60 T CA -0.732 61.416 62.100 0.080 0.000 1.011 60 T CB 2.032 70.934 68.868 0.056 0.000 1.152 60 T HN 0.387 nan 8.240 nan 0.000 0.510 61 E N 0.532 120.826 120.200 0.156 0.000 2.204 61 E HA -0.079 4.269 4.350 -0.003 0.000 0.194 61 E C 1.694 178.409 176.600 0.192 0.000 0.989 61 E CA 1.065 57.590 56.400 0.208 0.000 0.824 61 E CB -0.122 29.670 29.700 0.152 0.000 0.756 61 E HN 0.775 nan 8.360 nan 0.000 0.477 62 E N 0.593 120.879 120.200 0.142 0.000 2.051 62 E HA -0.185 4.164 4.350 -0.003 0.000 0.192 62 E C 1.948 178.644 176.600 0.159 0.000 0.991 62 E CA 1.413 57.885 56.400 0.120 0.000 0.799 62 E CB -0.172 29.578 29.700 0.084 0.000 0.748 62 E HN 0.341 nan 8.360 nan 0.000 0.449 63 E N -0.190 120.133 120.200 0.204 0.000 2.299 63 E HA -0.093 4.255 4.350 -0.003 0.000 0.193 63 E C -0.096 176.805 176.600 0.502 0.000 0.998 63 E CA -0.069 56.499 56.400 0.280 0.000 0.851 63 E CB 0.101 29.911 29.700 0.184 0.000 0.795 63 E HN 0.168 nan 8.360 nan 0.000 0.492 64 F N 3.651 123.756 119.950 0.259 0.000 2.605 64 F HA 0.171 4.697 4.527 -0.003 0.000 0.352 64 F C -0.015 175.863 175.800 0.130 0.000 1.236 64 F CA -1.289 56.832 58.000 0.201 0.000 1.267 64 F CB -0.215 38.853 39.000 0.114 0.000 1.632 64 F HN -0.175 nan 8.300 nan 0.000 0.639 65 V N 1.115 121.068 119.914 0.066 0.000 3.295 65 V HA 0.437 4.556 4.120 -0.003 0.000 0.308 65 V C 0.382 176.402 176.094 -0.123 0.000 1.068 65 V CA -1.135 61.148 62.300 -0.027 0.000 1.062 65 V CB 0.734 32.587 31.823 0.051 0.000 1.162 65 V HN 0.462 nan 8.190 nan 0.000 0.456 66 E N 0.739 120.881 120.200 -0.098 0.000 2.442 66 E HA 0.472 4.820 4.350 -0.003 0.000 0.262 66 E C 0.314 176.858 176.600 -0.093 0.000 1.004 66 E CA 1.009 57.352 56.400 -0.094 0.000 0.928 66 E CB 0.553 30.216 29.700 -0.062 0.000 0.937 66 E HN 1.201 nan 8.360 nan 0.000 0.446 67 G N 1.448 110.182 108.800 -0.111 0.000 2.315 67 G HA2 0.279 4.237 3.960 -0.003 0.000 0.294 67 G HA3 0.279 4.237 3.960 -0.003 0.000 0.294 67 G C -1.450 173.258 174.900 -0.320 0.000 1.300 67 G CA -1.045 43.883 45.100 -0.286 0.000 0.843 67 G HN 0.384 nan 8.290 nan 0.000 0.527 68 I N 0.757 121.065 120.570 -0.437 0.000 2.354 68 I HA 0.467 4.635 4.170 -0.003 0.000 0.292 68 I C -0.907 174.975 176.117 -0.391 0.000 0.989 68 I CA -0.654 60.473 61.300 -0.289 0.000 1.188 68 I CB 1.351 39.241 38.000 -0.183 0.000 1.342 68 I HN 0.396 nan 8.210 nan 0.000 0.457 69 Y N 4.630 124.752 120.300 -0.296 0.000 2.468 69 Y HA 0.506 5.055 4.550 -0.002 0.000 0.342 69 Y C -0.057 175.748 175.900 -0.158 0.000 1.021 69 Y CA -0.877 57.070 58.100 -0.255 0.000 1.079 69 Y CB 1.893 39.956 38.460 -0.661 0.000 1.226 69 Y HN 0.389 nan 8.280 nan 0.000 0.460 70 K N 1.531 121.970 120.400 0.065 0.000 2.463 70 K HA 0.688 5.007 4.320 -0.003 0.000 0.255 70 K C -2.179 174.473 176.600 0.087 0.000 0.942 70 K CA -0.513 55.697 56.287 -0.129 0.000 0.814 70 K CB 1.180 33.177 32.500 -0.839 0.000 1.122 70 K HN 0.488 nan 8.250 nan 0.000 0.425 71 V N 3.999 123.996 119.914 0.139 0.000 2.370 71 V HA 0.313 4.431 4.120 -0.003 0.000 0.279 71 V C -0.380 175.743 176.094 0.049 0.000 1.029 71 V CA -0.597 61.774 62.300 0.119 0.000 0.870 71 V CB 1.135 33.047 31.823 0.147 0.000 0.984 71 V HN 0.844 nan 8.190 nan 0.000 0.451 72 E N 4.802 125.030 120.200 0.047 0.000 2.158 72 E HA 0.567 4.915 4.350 -0.003 0.000 0.271 72 E C -1.255 175.333 176.600 -0.020 0.000 0.911 72 E CA -0.618 55.764 56.400 -0.030 0.000 0.767 72 E CB 1.443 31.120 29.700 -0.037 0.000 1.120 72 E HN 0.645 nan 8.360 nan 0.000 0.405 73 I N 3.686 124.224 120.570 -0.053 0.000 2.330 73 I HA 0.111 4.280 4.170 -0.003 0.000 0.289 73 I C -0.139 175.975 176.117 -0.005 0.000 1.001 73 I CA -0.664 60.601 61.300 -0.059 0.000 1.193 73 I CB 1.375 39.295 38.000 -0.132 0.000 1.345 73 I HN 0.464 nan 8.210 nan 0.000 0.461 74 D N 5.119 125.537 120.400 0.029 0.000 2.600 74 D HA -0.011 4.627 4.640 -0.003 0.000 0.226 74 D C 1.551 177.889 176.300 0.063 0.000 1.119 74 D CA 0.058 54.108 54.000 0.083 0.000 1.051 74 D CB 0.517 41.378 40.800 0.102 0.000 1.106 74 D HN 0.671 nan 8.370 nan 0.000 0.491 75 T N -0.425 114.170 114.554 0.068 0.000 2.821 75 T HA -0.173 4.175 4.350 -0.003 0.000 0.267 75 T C 1.841 176.672 174.700 0.218 0.000 1.046 75 T CA 0.822 62.971 62.100 0.082 0.000 1.139 75 T CB 0.045 68.993 68.868 0.133 0.000 0.871 75 T HN 0.240 nan 8.240 nan 0.000 0.454 76 K N 0.993 121.523 120.400 0.216 0.000 2.032 76 K HA -0.096 4.222 4.320 -0.003 0.000 0.209 76 K C 2.639 179.346 176.600 0.179 0.000 1.048 76 K CA 1.568 57.983 56.287 0.215 0.000 0.927 76 K CB -0.343 32.231 32.500 0.124 0.000 0.712 76 K HN 0.343 nan 8.250 nan 0.000 0.441 77 S N -0.010 115.768 115.700 0.130 0.000 2.368 77 S HA -0.187 4.282 4.470 -0.003 0.000 0.225 77 S C 1.578 176.224 174.600 0.077 0.000 1.030 77 S CA 1.368 59.624 58.200 0.094 0.000 0.999 77 S CB -0.514 62.734 63.200 0.081 0.000 0.844 77 S HN 0.409 nan 8.310 nan 0.000 0.459 78 Y N 1.012 121.270 120.300 -0.071 0.000 2.053 78 Y HA -0.256 4.292 4.550 -0.003 0.000 0.277 78 Y C 1.943 177.754 175.900 -0.147 0.000 1.159 78 Y CA 1.572 59.553 58.100 -0.197 0.000 1.125 78 Y CB -0.738 37.477 38.460 -0.409 0.000 0.969 78 Y HN 0.307 nan 8.280 nan 0.000 0.492 79 W N 0.654 121.956 121.300 0.003 0.000 2.363 79 W HA -0.159 4.499 4.660 -0.003 0.000 0.296 79 W C 2.307 178.775 176.519 -0.085 0.000 1.212 79 W CA 0.715 58.016 57.345 -0.074 0.000 1.260 79 W CB -0.157 29.341 29.460 0.064 0.000 1.131 79 W HN -0.123 nan 8.180 nan 0.000 0.530 80 K N 0.476 120.980 120.400 0.175 0.000 2.063 80 K HA -0.154 4.165 4.320 -0.003 0.000 0.208 80 K C 2.104 178.722 176.600 0.030 0.000 1.048 80 K CA 1.662 58.004 56.287 0.092 0.000 0.928 80 K CB -1.310 31.233 32.500 0.070 0.000 0.713 80 K HN 0.188 nan 8.250 nan 0.000 0.442 81 A N 1.110 123.913 122.820 -0.029 0.000 2.019 81 A HA -0.080 4.238 4.320 -0.003 0.000 0.219 81 A C 2.011 179.549 177.584 -0.075 0.000 1.164 81 A CA 1.053 53.051 52.037 -0.064 0.000 0.644 81 A CB -0.464 18.471 19.000 -0.108 0.000 0.805 81 A HN 0.221 nan 8.150 nan 0.000 0.449 82 L N -1.004 120.165 121.223 -0.090 0.000 2.612 82 L HA 0.174 4.512 4.340 -0.003 0.000 0.230 82 L C 1.558 178.450 176.870 0.037 0.000 1.140 82 L CA 0.447 55.264 54.840 -0.039 0.000 0.896 82 L CB -0.605 41.437 42.059 -0.030 0.000 1.065 82 L HN 0.569 nan 8.230 nan 0.000 0.447 83 G N 1.343 110.166 108.800 0.039 0.000 2.179 83 G HA2 -0.294 3.665 3.960 -0.003 0.000 0.257 83 G HA3 -0.294 3.665 3.960 -0.003 0.000 0.257 83 G C 0.104 175.043 174.900 0.063 0.000 1.010 83 G CA 0.145 45.272 45.100 0.044 0.000 0.736 83 G HN 0.360 nan 8.290 nan 0.000 0.513 84 I N 0.209 120.841 120.570 0.104 0.000 2.525 84 I HA 0.498 4.666 4.170 -0.003 0.000 0.301 84 I C 0.486 176.652 176.117 0.082 0.000 0.992 84 I CA -0.733 60.620 61.300 0.088 0.000 1.162 84 I CB 2.102 40.159 38.000 0.095 0.000 1.332 84 I HN 0.082 nan 8.210 nan 0.000 0.458 85 S N 7.047 122.770 115.700 0.038 0.000 2.434 85 S HA 0.408 4.876 4.470 -0.003 0.000 0.318 85 S C -2.098 172.474 174.600 -0.047 0.000 1.062 85 S CA -1.471 56.746 58.200 0.029 0.000 1.116 85 S CB 0.222 63.449 63.200 0.045 0.000 0.977 85 S HN 0.345 nan 8.310 nan 0.000 0.480 86 P HA 0.161 nan 4.420 nan 0.000 0.274 86 P C 0.341 177.465 177.300 -0.292 0.000 1.237 86 P CA -0.534 62.443 63.100 -0.205 0.000 0.793 86 P CB 0.625 32.377 31.700 0.087 0.000 0.977 87 F N 1.116 120.629 119.950 -0.728 0.000 2.220 87 F HA 0.071 4.596 4.527 -0.003 0.000 0.290 87 F C 0.958 176.468 175.800 -0.484 0.000 1.080 87 F CA 0.670 58.220 58.000 -0.750 0.000 1.318 87 F CB -0.573 37.769 39.000 -1.098 0.000 1.063 87 F HN 0.299 nan 8.300 nan 0.000 0.498 88 H N 0.730 119.802 119.070 0.004 0.000 2.562 88 H HA 0.141 4.696 4.556 -0.003 0.000 0.352 88 H C 1.219 176.474 175.328 -0.121 0.000 1.125 88 H CA -0.047 55.969 56.048 -0.054 0.000 1.379 88 H CB 0.673 30.555 29.762 0.200 0.000 1.464 88 H HN 0.074 nan 8.280 nan 0.000 0.563 89 E N 1.607 121.725 120.200 -0.137 0.000 2.072 89 E HA -0.070 4.279 4.350 -0.003 0.000 0.190 89 E C 0.363 176.878 176.600 -0.143 0.000 0.982 89 E CA 1.212 57.479 56.400 -0.221 0.000 0.803 89 E CB 0.165 29.610 29.700 -0.424 0.000 0.755 89 E HN 0.800 nan 8.360 nan 0.000 0.453 90 H N -3.549 115.564 119.070 0.071 0.000 2.904 90 H HA 0.604 5.159 4.556 -0.003 0.000 0.290 90 H C -1.385 173.887 175.328 -0.094 0.000 1.437 90 H CA -0.757 55.291 56.048 -0.000 0.000 1.147 90 H CB 0.764 30.514 29.762 -0.018 0.000 1.824 90 H HN -0.034 nan 8.280 nan 0.000 0.505 91 A N 1.380 124.157 122.820 -0.071 0.000 2.304 91 A HA 0.464 4.782 4.320 -0.003 0.000 0.323 91 A C -0.326 177.200 177.584 -0.096 0.000 1.195 91 A CA -0.739 51.026 52.037 -0.453 0.000 0.826 91 A CB 0.889 19.236 19.000 -1.087 0.000 1.184 91 A HN 0.555 nan 8.150 nan 0.000 0.496 92 E N 1.530 121.753 120.200 0.039 0.000 2.212 92 E HA 0.552 4.900 4.350 -0.003 0.000 0.268 92 E C -1.347 175.305 176.600 0.086 0.000 0.902 92 E CA -0.825 55.605 56.400 0.050 0.000 0.779 92 E CB 2.249 31.984 29.700 0.058 0.000 1.172 92 E HN 0.259 nan 8.360 nan 0.000 0.409 93 V N 2.118 122.087 119.914 0.092 0.000 2.447 93 V HA 0.231 4.349 4.120 -0.003 0.000 0.292 93 V C -0.397 175.855 176.094 0.262 0.000 1.021 93 V CA -0.845 61.554 62.300 0.165 0.000 0.850 93 V CB 1.704 33.608 31.823 0.136 0.000 1.005 93 V HN 0.437 nan 8.190 nan 0.000 0.426 94 V N 6.713 126.785 119.914 0.263 0.000 2.417 94 V HA 0.734 4.852 4.120 -0.003 0.000 0.291 94 V C -0.481 175.858 176.094 0.408 0.000 1.024 94 V CA -0.451 62.011 62.300 0.270 0.000 0.861 94 V CB 1.160 33.094 31.823 0.185 0.000 0.985 94 V HN 0.816 nan 8.190 nan 0.000 0.436 95 F N 1.200 121.230 119.950 0.132 0.000 2.668 95 F HA 0.726 5.252 4.527 -0.001 0.000 0.309 95 F C -0.411 175.453 175.800 0.107 0.000 1.117 95 F CA -1.002 57.058 58.000 0.101 0.000 0.951 95 F CB 1.210 40.245 39.000 0.059 0.000 1.323 95 F HN 0.220 nan 8.300 nan 0.000 0.451 96 T N 2.198 116.838 114.554 0.143 0.000 2.817 96 T HA 0.720 5.068 4.350 -0.003 0.000 0.293 96 T C -0.136 174.621 174.700 0.096 0.000 0.964 96 T CA 0.032 62.152 62.100 0.033 0.000 1.085 96 T CB 0.949 69.853 68.868 0.062 0.000 0.921 96 T HN 0.931 nan 8.240 nan 0.000 0.502 97 A N 3.131 125.924 122.820 -0.045 0.000 2.356 97 A HA 0.672 4.990 4.320 -0.003 0.000 0.323 97 A C 0.624 178.169 177.584 -0.064 0.000 1.119 97 A CA -1.042 50.931 52.037 -0.107 0.000 0.790 97 A CB 0.240 18.898 19.000 -0.571 0.000 1.273 97 A HN 0.948 nan 8.150 nan 0.000 0.452 98 N N 0.433 119.184 118.700 0.086 0.000 2.678 98 N HA -0.285 4.453 4.740 -0.003 0.000 0.250 98 N C 0.596 176.121 175.510 0.024 0.000 1.136 98 N CA 1.124 54.200 53.050 0.043 0.000 0.757 98 N CB -0.728 37.699 38.487 -0.100 0.000 1.135 98 N HN 0.845 nan 8.380 nan 0.000 0.565 99 D N -0.500 119.925 120.400 0.042 0.000 2.182 99 D HA -0.119 4.519 4.640 -0.003 0.000 0.201 99 D C 0.536 176.853 176.300 0.028 0.000 0.986 99 D CA 1.387 55.402 54.000 0.025 0.000 0.847 99 D CB -0.296 40.524 40.800 0.033 0.000 0.942 99 D HN 0.334 nan 8.370 nan 0.000 0.467 100 S N -0.186 115.541 115.700 0.045 0.000 2.526 100 S HA 0.559 5.027 4.470 -0.003 0.000 0.245 100 S C 0.543 175.160 174.600 0.030 0.000 1.103 100 S CA -0.136 58.084 58.200 0.034 0.000 1.095 100 S CB 0.618 63.841 63.200 0.038 0.000 0.826 100 S HN 0.795 nan 8.310 nan 0.000 0.468 101 G N 2.955 111.772 108.800 0.027 0.000 2.619 101 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.686 101 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.686 101 G C -3.485 171.437 174.900 0.036 0.000 1.256 101 G CA -1.316 43.799 45.100 0.024 0.000 0.826 101 G HN 0.097 nan 8.290 nan 0.000 0.619 102 P HA 0.393 nan 4.420 nan 0.000 0.271 102 P C -0.428 176.899 177.300 0.044 0.000 1.216 102 P CA 0.086 63.226 63.100 0.066 0.000 0.771 102 P CB 0.963 32.708 31.700 0.074 0.000 0.864 103 R N 2.469 122.990 120.500 0.036 0.000 2.905 103 R HA 0.559 4.897 4.340 -0.003 0.000 0.260 103 R C 0.101 176.306 176.300 -0.157 0.000 1.086 103 R CA -1.131 54.873 56.100 -0.161 0.000 0.978 103 R CB 1.006 31.054 30.300 -0.419 0.000 1.215 103 R HN 0.422 nan 8.270 nan 0.000 0.480 104 R N 1.085 121.444 120.500 -0.234 0.000 2.294 104 R HA 0.390 4.728 4.340 -0.003 0.000 0.319 104 R C -0.805 175.327 176.300 -0.281 0.000 0.984 104 R CA -0.543 55.495 56.100 -0.103 0.000 0.861 104 R CB 0.365 30.637 30.300 -0.047 0.000 1.104 104 R HN 0.504 nan 8.270 nan 0.000 0.451 105 Y N 0.253 120.587 120.300 0.058 0.000 2.341 105 Y HA 0.333 4.881 4.550 -0.003 0.000 0.338 105 Y C 0.346 176.206 175.900 -0.067 0.000 0.965 105 Y CA -0.452 57.645 58.100 -0.005 0.000 1.108 105 Y CB 2.207 40.691 38.460 0.040 0.000 1.180 105 Y HN 0.327 nan 8.280 nan 0.000 0.458 106 T N 5.448 120.022 114.554 0.032 0.000 2.791 106 T HA 0.464 4.812 4.350 -0.003 0.000 0.288 106 T C -0.501 174.169 174.700 -0.049 0.000 0.999 106 T CA -0.524 61.563 62.100 -0.021 0.000 0.952 106 T CB 0.297 69.146 68.868 -0.032 0.000 0.938 106 T HN 0.248 nan 8.240 nan 0.000 0.444 107 I N 3.408 123.933 120.570 -0.076 0.000 2.321 107 I HA 0.583 4.751 4.170 -0.003 0.000 0.291 107 I C 0.449 176.520 176.117 -0.076 0.000 0.998 107 I CA -1.049 60.192 61.300 -0.098 0.000 1.227 107 I CB 0.552 38.485 38.000 -0.112 0.000 1.368 107 I HN 0.638 nan 8.210 nan 0.000 0.466 108 A N 5.578 128.364 122.820 -0.057 0.000 2.337 108 A HA 0.926 5.244 4.320 -0.003 0.000 0.329 108 A C -0.384 177.183 177.584 -0.028 0.000 1.146 108 A CA -0.519 51.490 52.037 -0.046 0.000 0.800 108 A CB 1.429 20.410 19.000 -0.032 0.000 1.220 108 A HN 0.809 nan 8.150 nan 0.000 0.472 109 A N 1.435 124.233 122.820 -0.037 0.000 2.371 109 A HA 0.682 5.000 4.320 -0.003 0.000 0.311 109 A C -1.280 176.305 177.584 0.002 0.000 1.068 109 A CA -0.429 51.602 52.037 -0.010 0.000 0.744 109 A CB 1.168 20.130 19.000 -0.063 0.000 1.239 109 A HN 1.585 nan 8.150 nan 0.000 0.435 110 L N 3.224 124.486 121.223 0.065 0.000 2.325 110 L HA 0.720 5.059 4.340 -0.003 0.000 0.281 110 L C -1.277 175.688 176.870 0.158 0.000 1.004 110 L CA -0.247 54.642 54.840 0.081 0.000 0.823 110 L CB 0.987 43.095 42.059 0.082 0.000 1.236 110 L HN 0.610 nan 8.230 nan 0.000 0.415 111 L N 4.279 125.608 121.223 0.178 0.000 2.329 111 L HA 0.752 5.090 4.340 -0.003 0.000 0.279 111 L C -0.061 177.175 176.870 0.610 0.000 1.014 111 L CA -0.406 54.654 54.840 0.368 0.000 0.814 111 L CB 1.792 44.016 42.059 0.274 0.000 1.257 111 L HN 0.615 nan 8.230 nan 0.000 0.424 112 S N 1.355 117.401 115.700 0.577 0.000 2.595 112 S HA 0.443 4.911 4.470 -0.003 0.000 0.281 112 S C -2.121 172.441 174.600 -0.064 0.000 1.117 112 S CA -0.913 57.449 58.200 0.270 0.000 0.873 112 S CB 2.451 65.742 63.200 0.152 0.000 1.108 112 S HN 0.348 nan 8.310 nan 0.000 0.477 113 P HA -0.076 nan 4.420 nan 0.000 0.216 113 P C 0.077 177.204 177.300 -0.288 0.000 1.153 113 P CA 1.480 64.135 63.100 -0.742 0.000 0.858 113 P CB 0.054 31.463 31.700 -0.484 0.000 0.789 114 Y N -2.109 118.142 120.300 -0.083 0.000 2.636 114 Y HA 0.468 5.016 4.550 -0.003 0.000 0.260 114 Y C 0.673 176.631 175.900 0.097 0.000 1.177 114 Y CA -0.093 57.985 58.100 -0.037 0.000 1.209 114 Y CB 0.564 38.919 38.460 -0.176 0.000 1.166 114 Y HN -0.169 nan 8.280 nan 0.000 0.531 115 S N 0.057 115.942 115.700 0.309 0.000 2.547 115 S HA 0.650 5.118 4.470 -0.003 0.000 0.270 115 S C -1.897 172.864 174.600 0.268 0.000 1.150 115 S CA -0.525 57.814 58.200 0.230 0.000 0.850 115 S CB 0.852 64.118 63.200 0.110 0.000 1.118 115 S HN 0.192 nan 8.310 nan 0.000 0.461 116 Y N 0.115 120.448 120.300 0.056 0.000 2.581 116 Y HA 0.816 5.364 4.550 -0.003 0.000 0.337 116 Y C -0.778 175.127 175.900 0.009 0.000 1.108 116 Y CA -0.767 57.354 58.100 0.035 0.000 1.033 116 Y CB 0.965 39.422 38.460 -0.005 0.000 1.318 116 Y HN 0.694 nan 8.280 nan 0.000 0.459 117 S N 0.978 116.812 115.700 0.223 0.000 2.570 117 S HA 0.844 5.312 4.470 -0.003 0.000 0.286 117 S C -1.091 173.625 174.600 0.193 0.000 1.099 117 S CA -0.543 57.729 58.200 0.120 0.000 0.913 117 S CB 2.001 65.235 63.200 0.056 0.000 1.085 117 S HN 1.154 nan 8.310 nan 0.000 0.480 118 T N 0.996 115.635 114.554 0.141 0.000 2.971 118 T HA 0.708 5.056 4.350 -0.003 0.000 0.304 118 T C -0.888 173.839 174.700 0.046 0.000 1.038 118 T CA -0.143 62.017 62.100 0.101 0.000 1.007 118 T CB 1.516 70.464 68.868 0.133 0.000 1.055 118 T HN 1.244 nan 8.240 nan 0.000 0.451 119 T N 1.476 116.038 114.554 0.014 0.000 2.906 119 T HA 0.837 5.185 4.350 -0.003 0.000 0.295 119 T C -0.773 173.906 174.700 -0.035 0.000 1.061 119 T CA -0.651 61.447 62.100 -0.005 0.000 1.000 119 T CB 1.644 70.513 68.868 0.000 0.000 1.103 119 T HN 0.931 nan 8.240 nan 0.000 0.486 120 A N 2.331 125.124 122.820 -0.045 0.000 2.303 120 A HA 0.723 5.041 4.320 -0.003 0.000 0.320 120 A C -0.579 176.981 177.584 -0.040 0.000 1.192 120 A CA -0.738 51.257 52.037 -0.069 0.000 0.821 120 A CB 1.219 20.153 19.000 -0.109 0.000 1.188 120 A HN 0.915 nan 8.150 nan 0.000 0.492 121 V N 3.740 123.629 119.914 -0.041 0.000 2.334 121 V HA 0.358 4.477 4.120 -0.003 0.000 0.281 121 V C -0.321 175.729 176.094 -0.073 0.000 1.016 121 V CA -0.436 61.838 62.300 -0.043 0.000 0.832 121 V CB 1.216 33.017 31.823 -0.037 0.000 0.999 121 V HN 0.619 nan 8.190 nan 0.000 0.439 122 V N 5.210 125.067 119.914 -0.095 0.000 2.370 122 V HA 0.698 4.816 4.120 -0.003 0.000 0.283 122 V C 0.433 176.427 176.094 -0.167 0.000 1.023 122 V CA -0.163 62.014 62.300 -0.204 0.000 0.857 122 V CB 1.737 33.444 31.823 -0.193 0.000 0.985 122 V HN 1.029 nan 8.190 nan 0.000 0.443 123 T N 0.000 114.440 114.554 -0.190 0.000 3.816 123 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 123 T CA 0.000 62.029 62.100 -0.119 0.000 1.349 123 T CB 0.000 68.823 68.868 -0.076 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658