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 1bm7_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 0.000 175.015 174.990 0.041 0.000 1.270 10 C CA 0.000 59.033 59.018 0.025 0.000 1.963 10 C CB 0.000 27.753 27.740 0.021 0.000 2.134 11 P HA 0.182 nan 4.420 nan 0.000 0.249 11 P C -0.080 177.279 177.300 0.099 0.000 1.229 11 P CA 0.498 63.690 63.100 0.154 0.000 0.788 11 P CB 0.452 32.376 31.700 0.372 0.000 1.072 12 L N 0.284 121.437 121.223 -0.118 0.000 2.406 12 L HA 0.537 4.875 4.340 -0.003 0.000 0.270 12 L C -0.995 175.823 176.870 -0.088 0.000 0.982 12 L CA -0.720 54.025 54.840 -0.159 0.000 0.843 12 L CB 1.838 43.586 42.059 -0.519 0.000 1.225 12 L HN -0.207 nan 8.230 nan 0.000 0.412 13 M N 5.020 124.596 119.600 -0.039 0.000 2.465 13 M HA 0.668 5.146 4.480 -0.003 0.000 0.316 13 M C -1.768 174.470 176.300 -0.104 0.000 1.121 13 M CA -0.705 54.546 55.300 -0.082 0.000 0.934 13 M CB 2.163 34.740 32.600 -0.038 0.000 1.692 13 M HN 0.378 nan 8.290 nan 0.000 0.444 14 V N 4.112 123.930 119.914 -0.160 0.000 2.540 14 V HA 0.544 4.662 4.120 -0.003 0.000 0.302 14 V C -0.759 175.233 176.094 -0.170 0.000 1.035 14 V CA -0.777 61.441 62.300 -0.138 0.000 0.873 14 V CB 2.122 33.870 31.823 -0.124 0.000 0.992 14 V HN 0.812 nan 8.190 nan 0.000 0.428 15 K N 3.319 123.640 120.400 -0.131 0.000 2.397 15 K HA 0.827 5.145 4.320 -0.003 0.000 0.253 15 K C -1.871 174.661 176.600 -0.114 0.000 0.932 15 K CA -0.478 55.734 56.287 -0.125 0.000 0.795 15 K CB 2.221 34.666 32.500 -0.091 0.000 1.159 15 K HN 0.483 nan 8.250 nan 0.000 0.424 16 V N 5.390 125.224 119.914 -0.134 0.000 2.638 16 V HA 0.495 4.613 4.120 -0.003 0.000 0.306 16 V C -0.690 175.314 176.094 -0.150 0.000 1.052 16 V CA -0.901 61.304 62.300 -0.157 0.000 0.885 16 V CB 1.520 33.202 31.823 -0.235 0.000 0.999 16 V HN 0.688 nan 8.190 nan 0.000 0.424 17 L N 2.796 123.953 121.223 -0.109 0.000 2.333 17 L HA 0.675 5.013 4.340 -0.003 0.000 0.269 17 L C -0.609 176.233 176.870 -0.047 0.000 1.010 17 L CA -0.587 54.213 54.840 -0.066 0.000 0.818 17 L CB 2.110 44.163 42.059 -0.011 0.000 1.306 17 L HN 0.539 nan 8.230 nan 0.000 0.430 18 D N 0.830 121.234 120.400 0.007 0.000 2.329 18 D HA 0.372 5.010 4.640 -0.003 0.000 0.232 18 D C 0.301 176.712 176.300 0.186 0.000 1.088 18 D CA -0.267 53.803 54.000 0.118 0.000 0.835 18 D CB 2.246 43.131 40.800 0.141 0.000 1.078 18 D HN 0.621 nan 8.370 nan 0.000 0.495 19 A N 3.309 126.281 122.820 0.254 0.000 2.169 19 A HA 0.044 4.363 4.320 -0.003 0.000 0.212 19 A C 1.839 179.545 177.584 0.203 0.000 1.153 19 A CA 0.356 52.511 52.037 0.197 0.000 0.756 19 A CB 0.248 19.356 19.000 0.180 0.000 0.813 19 A HN 0.479 nan 8.150 nan 0.000 0.471 20 V N -0.768 119.327 119.914 0.301 0.000 2.599 20 V HA -0.036 4.082 4.120 -0.003 0.000 0.245 20 V C 2.339 178.551 176.094 0.196 0.000 1.046 20 V CA 1.663 64.109 62.300 0.244 0.000 1.065 20 V CB -0.436 31.575 31.823 0.314 0.000 0.703 20 V HN 0.505 nan 8.190 nan 0.000 0.464 21 R N -0.125 120.502 120.500 0.212 0.000 2.308 21 R HA 0.333 4.672 4.340 -0.003 0.000 0.202 21 R C 1.350 177.714 176.300 0.107 0.000 0.898 21 R CA 0.661 56.849 56.100 0.145 0.000 1.046 21 R CB 0.489 30.877 30.300 0.146 0.000 1.026 21 R HN 0.484 nan 8.270 nan 0.000 0.512 22 G N 1.510 110.376 108.800 0.109 0.000 2.289 22 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.280 22 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.280 22 G C -0.210 174.727 174.900 0.062 0.000 1.089 22 G CA 0.441 45.587 45.100 0.077 0.000 0.939 22 G HN 0.433 nan 8.290 nan 0.000 0.499 23 S N -1.977 113.763 115.700 0.066 0.000 2.656 23 S HA 0.874 5.343 4.470 -0.003 0.000 0.273 23 S C -3.280 171.337 174.600 0.029 0.000 1.168 23 S CA -1.494 56.734 58.200 0.047 0.000 0.817 23 S CB 2.725 65.958 63.200 0.056 0.000 1.146 23 S HN 0.088 nan 8.310 nan 0.000 0.475 24 P HA 0.426 nan 4.420 nan 0.000 0.272 24 P C -1.125 176.146 177.300 -0.048 0.000 1.223 24 P CA -0.233 62.849 63.100 -0.029 0.000 0.784 24 P CB 0.362 32.047 31.700 -0.025 0.000 0.923 25 A N 3.658 126.382 122.820 -0.159 0.000 2.316 25 A HA 0.400 4.718 4.320 -0.003 0.000 0.311 25 A C 0.068 177.533 177.584 -0.197 0.000 1.339 25 A CA -0.461 51.378 52.037 -0.329 0.000 0.960 25 A CB -0.868 17.665 19.000 -0.780 0.000 1.152 25 A HN 0.445 nan 8.150 nan 0.000 0.547 26 I N 1.798 122.365 120.570 -0.005 0.000 2.472 26 I HA 0.173 4.341 4.170 -0.003 0.000 0.290 26 I C 0.522 176.664 176.117 0.042 0.000 1.016 26 I CA -0.349 60.957 61.300 0.010 0.000 1.348 26 I CB 0.731 38.753 38.000 0.036 0.000 1.417 26 I HN 0.774 nan 8.210 nan 0.000 0.521 27 N N 2.471 121.168 118.700 -0.005 0.000 2.735 27 N HA -0.141 4.597 4.740 -0.003 0.000 0.248 27 N C -0.952 174.562 175.510 0.007 0.000 1.083 27 N CA 0.341 53.392 53.050 0.001 0.000 0.703 27 N CB -0.837 37.661 38.487 0.019 0.000 1.005 27 N HN 0.293 nan 8.380 nan 0.000 0.550 28 V N 0.272 120.152 119.914 -0.057 0.000 2.432 28 V HA 0.646 4.764 4.120 -0.003 0.000 0.275 28 V C 0.994 177.045 176.094 -0.072 0.000 1.043 28 V CA -0.465 61.784 62.300 -0.086 0.000 0.925 28 V CB 1.354 33.030 31.823 -0.246 0.000 0.985 28 V HN 0.385 nan 8.190 nan 0.000 0.466 29 A N 5.292 128.095 122.820 -0.027 0.000 2.440 29 A HA 0.625 4.944 4.320 -0.003 0.000 0.251 29 A C -0.389 177.168 177.584 -0.044 0.000 1.089 29 A CA -0.184 51.834 52.037 -0.032 0.000 0.779 29 A CB 0.503 19.543 19.000 0.067 0.000 1.022 29 A HN 0.707 nan 8.150 nan 0.000 0.492 30 V N 3.674 123.504 119.914 -0.140 0.000 2.577 30 V HA 0.369 4.487 4.120 -0.003 0.000 0.303 30 V C -1.027 174.904 176.094 -0.272 0.000 1.042 30 V CA -0.475 61.753 62.300 -0.120 0.000 0.872 30 V CB 1.648 33.395 31.823 -0.127 0.000 0.998 30 V HN 1.005 nan 8.190 nan 0.000 0.423 31 H N 2.126 121.147 119.070 -0.083 0.000 2.489 31 H HA 0.741 5.295 4.556 -0.003 0.000 0.343 31 H C -0.646 174.542 175.328 -0.233 0.000 1.086 31 H CA -0.489 55.442 56.048 -0.195 0.000 1.198 31 H CB 2.085 31.759 29.762 -0.148 0.000 1.490 31 H HN 0.444 nan 8.280 nan 0.000 0.504 32 V N 4.500 124.256 119.914 -0.264 0.000 2.459 32 V HA 0.424 4.542 4.120 -0.003 0.000 0.295 32 V C -0.733 175.201 176.094 -0.267 0.000 1.029 32 V CA -0.700 61.554 62.300 -0.077 0.000 0.874 32 V CB 0.753 32.668 31.823 0.153 0.000 0.985 32 V HN 0.527 nan 8.190 nan 0.000 0.438 33 F N 2.572 122.642 119.950 0.200 0.000 2.593 33 F HA 0.756 5.280 4.527 -0.004 0.000 0.320 33 F C 0.136 176.116 175.800 0.300 0.000 1.060 33 F CA -0.878 57.289 58.000 0.279 0.000 0.940 33 F CB 1.934 41.058 39.000 0.207 0.000 1.268 33 F HN 0.332 nan 8.300 nan 0.000 0.475 34 R N 1.542 122.302 120.500 0.434 0.000 2.621 34 R HA 0.415 4.753 4.340 -0.003 0.000 0.292 34 R C -1.119 175.132 176.300 -0.081 0.000 0.969 34 R CA -0.903 55.138 56.100 -0.098 0.000 0.887 34 R CB 1.659 31.730 30.300 -0.382 0.000 1.180 34 R HN 0.718 nan 8.270 nan 0.000 0.450 35 K N 2.446 122.576 120.400 -0.450 0.000 2.379 35 K HA 0.267 4.585 4.320 -0.003 0.000 0.284 35 K C -0.529 175.821 176.600 -0.417 0.000 1.044 35 K CA -0.034 55.811 56.287 -0.737 0.000 0.974 35 K CB 1.097 33.017 32.500 -0.966 0.000 0.962 35 K HN 0.658 nan 8.250 nan 0.000 0.474 36 A N 3.134 125.755 122.820 -0.331 0.000 2.246 36 A HA 0.472 4.790 4.320 -0.003 0.000 0.291 36 A C 1.128 178.591 177.584 -0.201 0.000 1.103 36 A CA 0.277 52.196 52.037 -0.197 0.000 0.844 36 A CB 0.599 19.527 19.000 -0.120 0.000 1.136 36 A HN 0.914 nan 8.150 nan 0.000 0.500 37 A N 0.263 123.002 122.820 -0.135 0.000 1.948 37 A HA -0.161 4.157 4.320 -0.003 0.000 0.220 37 A C 1.267 178.780 177.584 -0.118 0.000 1.177 37 A CA 2.004 53.971 52.037 -0.115 0.000 0.636 37 A CB -0.651 18.302 19.000 -0.078 0.000 0.815 37 A HN 0.844 nan 8.150 nan 0.000 0.449 38 D N -1.276 119.055 120.400 -0.114 0.000 2.325 38 D HA 0.105 4.743 4.640 -0.003 0.000 0.234 38 D C -0.637 175.577 176.300 -0.144 0.000 1.122 38 D CA 0.496 54.433 54.000 -0.105 0.000 0.850 38 D CB -0.535 40.219 40.800 -0.076 0.000 0.921 38 D HN 0.311 nan 8.370 nan 0.000 0.513 39 D N 0.348 120.624 120.400 -0.207 0.000 2.772 39 D HA -0.142 4.497 4.640 -0.003 0.000 0.233 39 D C -0.430 175.660 176.300 -0.351 0.000 1.143 39 D CA 1.401 55.225 54.000 -0.293 0.000 0.700 39 D CB -1.529 39.145 40.800 -0.210 0.000 1.076 39 D HN 0.543 nan 8.370 nan 0.000 0.430 40 T N -3.835 110.521 114.554 -0.330 0.000 2.932 40 T HA 0.623 4.972 4.350 -0.003 0.000 0.289 40 T C -0.095 174.394 174.700 -0.351 0.000 1.039 40 T CA -0.946 60.994 62.100 -0.268 0.000 1.024 40 T CB 1.168 69.982 68.868 -0.090 0.000 1.090 40 T HN 0.164 nan 8.240 nan 0.000 0.496 41 W N 1.347 122.623 121.300 -0.039 0.000 2.358 41 W HA 0.427 5.087 4.660 0.001 0.000 0.307 41 W C 0.727 177.329 176.519 0.139 0.000 1.203 41 W CA -0.535 56.814 57.345 0.007 0.000 1.279 41 W CB 0.540 29.908 29.460 -0.153 0.000 1.264 41 W HN 0.625 nan 8.180 nan 0.000 0.474 42 E N 4.310 124.735 120.200 0.376 0.000 2.216 42 E HA 0.248 4.596 4.350 -0.003 0.000 0.279 42 E C -2.141 174.720 176.600 0.435 0.000 0.997 42 E CA -2.071 54.521 56.400 0.320 0.000 0.817 42 E CB 1.328 31.136 29.700 0.180 0.000 1.096 42 E HN -0.058 nan 8.360 nan 0.000 0.393 43 P HA -0.046 nan 4.420 nan 0.000 0.267 43 P C -0.743 176.621 177.300 0.106 0.000 1.205 43 P CA 0.466 63.614 63.100 0.081 0.000 0.765 43 P CB 0.348 32.085 31.700 0.062 0.000 0.828 44 F N 3.508 123.376 119.950 -0.137 0.000 2.549 44 F HA 0.594 5.118 4.527 -0.005 0.000 0.275 44 F C 0.159 175.921 175.800 -0.064 0.000 0.990 44 F CA 0.553 58.542 58.000 -0.018 0.000 1.274 44 F CB 0.377 39.444 39.000 0.111 0.000 1.064 44 F HN 0.371 nan 8.300 nan 0.000 0.715 45 A N -0.361 122.357 122.820 -0.170 0.000 2.586 45 A HA 0.640 4.958 4.320 -0.003 0.000 0.291 45 A C -1.162 176.289 177.584 -0.223 0.000 1.062 45 A CA 0.048 51.940 52.037 -0.242 0.000 0.666 45 A CB 0.547 19.405 19.000 -0.238 0.000 1.281 45 A HN 0.524 nan 8.150 nan 0.000 0.421 46 S N -0.663 114.888 115.700 -0.248 0.000 2.596 46 S HA 0.978 5.446 4.470 -0.003 0.000 0.270 46 S C -0.234 174.203 174.600 -0.271 0.000 1.155 46 S CA -0.012 57.975 58.200 -0.354 0.000 0.827 46 S CB 1.270 64.131 63.200 -0.564 0.000 1.130 46 S HN 2.677 nan 8.310 nan 0.000 0.467 47 G N 0.406 109.034 108.800 -0.286 0.000 2.430 47 G HA2 0.571 4.529 3.960 -0.003 0.000 0.300 47 G HA3 0.571 4.529 3.960 -0.003 0.000 0.300 47 G C -2.309 172.489 174.900 -0.171 0.000 1.330 47 G CA -0.896 44.091 45.100 -0.189 0.000 0.813 47 G HN 0.729 nan 8.290 nan 0.000 0.487 48 K N 0.362 120.691 120.400 -0.119 0.000 2.316 48 K HA 0.615 4.933 4.320 -0.003 0.000 0.251 48 K C 0.144 176.690 176.600 -0.091 0.000 0.934 48 K CA -0.626 55.604 56.287 -0.094 0.000 0.802 48 K CB 2.026 34.489 32.500 -0.062 0.000 1.171 48 K HN 0.791 nan 8.250 nan 0.000 0.426 49 T N -0.812 113.682 114.554 -0.099 0.000 2.900 49 T HA 0.111 4.459 4.350 -0.003 0.000 0.307 49 T C 0.777 175.437 174.700 -0.067 0.000 1.065 49 T CA -0.717 61.320 62.100 -0.105 0.000 1.105 49 T CB 0.954 69.743 68.868 -0.133 0.000 0.979 49 T HN 0.564 nan 8.240 nan 0.000 0.544 50 S N 1.304 116.971 115.700 -0.055 0.000 2.632 50 S HA 0.244 4.712 4.470 -0.003 0.000 0.267 50 S C 1.103 175.692 174.600 -0.019 0.000 1.193 50 S CA -0.881 57.306 58.200 -0.022 0.000 1.003 50 S CB 0.372 63.577 63.200 0.008 0.000 1.073 50 S HN 0.744 nan 8.310 nan 0.000 0.553 51 E N 0.694 120.892 120.200 -0.004 0.000 2.333 51 E HA -0.082 4.266 4.350 -0.003 0.000 0.198 51 E C 1.629 178.228 176.600 -0.001 0.000 1.007 51 E CA 1.255 57.656 56.400 0.000 0.000 0.845 51 E CB -0.283 29.421 29.700 0.005 0.000 0.766 51 E HN 0.754 nan 8.360 nan 0.000 0.507 52 S N -1.224 114.475 115.700 -0.001 0.000 2.577 52 S HA 0.282 4.751 4.470 -0.003 0.000 0.219 52 S C 1.392 175.976 174.600 -0.026 0.000 0.962 52 S CA 0.332 58.531 58.200 -0.002 0.000 0.921 52 S CB 0.546 63.758 63.200 0.020 0.000 0.789 52 S HN 0.230 nan 8.310 nan 0.000 0.497 53 G N 0.680 109.451 108.800 -0.049 0.000 2.153 53 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.252 53 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.252 53 G C -0.297 174.532 174.900 -0.118 0.000 0.994 53 G CA 0.304 45.350 45.100 -0.090 0.000 0.698 53 G HN 0.625 nan 8.290 nan 0.000 0.521 54 E N -1.117 119.011 120.200 -0.120 0.000 2.221 54 E HA 0.710 5.058 4.350 -0.003 0.000 0.268 54 E C -0.872 175.550 176.600 -0.297 0.000 0.933 54 E CA -1.091 55.168 56.400 -0.234 0.000 0.809 54 E CB 2.123 31.672 29.700 -0.253 0.000 1.190 54 E HN 0.170 nan 8.360 nan 0.000 0.406 55 L N 2.858 123.825 121.223 -0.425 0.000 2.415 55 L HA 0.364 4.702 4.340 -0.003 0.000 0.268 55 L C -1.587 175.041 176.870 -0.404 0.000 0.984 55 L CA -0.209 54.442 54.840 -0.315 0.000 0.853 55 L CB 0.585 42.525 42.059 -0.199 0.000 1.215 55 L HN 0.590 nan 8.230 nan 0.000 0.419 56 H N 2.420 121.452 119.070 -0.062 0.000 2.713 56 H HA 0.767 5.322 4.556 -0.003 0.000 0.340 56 H C 0.855 176.141 175.328 -0.068 0.000 1.271 56 H CA -0.408 55.604 56.048 -0.060 0.000 1.306 56 H CB 1.255 30.988 29.762 -0.047 0.000 1.839 56 H HN 0.695 nan 8.280 nan 0.000 0.627 57 G N -0.012 108.840 108.800 0.087 0.000 2.225 57 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.267 57 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.267 57 G C 0.663 175.535 174.900 -0.047 0.000 1.024 57 G CA 0.723 45.828 45.100 0.007 0.000 0.784 57 G HN 0.489 nan 8.290 nan 0.000 0.507 58 L N -0.386 120.794 121.223 -0.072 0.000 2.109 58 L HA 0.157 4.495 4.340 -0.003 0.000 0.207 58 L C 1.810 178.601 176.870 -0.131 0.000 1.086 58 L CA 1.843 56.618 54.840 -0.108 0.000 0.760 58 L CB -0.267 41.730 42.059 -0.103 0.000 0.910 58 L HN 0.561 nan 8.230 nan 0.000 0.437 59 T N -3.812 110.677 114.554 -0.109 0.000 2.696 59 T HA 0.512 4.860 4.350 -0.003 0.000 0.291 59 T C -0.357 174.331 174.700 -0.020 0.000 1.095 59 T CA -0.540 61.516 62.100 -0.073 0.000 1.026 59 T CB 1.786 70.657 68.868 0.004 0.000 1.390 59 T HN 0.038 nan 8.240 nan 0.000 0.513 60 T N -1.985 112.601 114.554 0.053 0.000 2.924 60 T HA 0.577 4.925 4.350 -0.003 0.000 0.291 60 T C 0.599 175.405 174.700 0.176 0.000 1.045 60 T CA -0.638 61.511 62.100 0.081 0.000 1.015 60 T CB 2.183 71.087 68.868 0.061 0.000 1.103 60 T HN 0.571 nan 8.240 nan 0.000 0.496 61 E N -0.081 120.220 120.200 0.169 0.000 2.347 61 E HA -0.062 4.286 4.350 -0.003 0.000 0.196 61 E C 1.804 178.522 176.600 0.196 0.000 1.008 61 E CA 0.797 57.334 56.400 0.228 0.000 0.852 61 E CB -0.081 29.722 29.700 0.172 0.000 0.783 61 E HN 0.628 nan 8.360 nan 0.000 0.505 62 E N 0.443 120.732 120.200 0.149 0.000 2.072 62 E HA -0.180 4.168 4.350 -0.003 0.000 0.190 62 E C 1.750 178.449 176.600 0.164 0.000 0.982 62 E CA 1.067 57.541 56.400 0.124 0.000 0.803 62 E CB -0.054 29.697 29.700 0.086 0.000 0.755 62 E HN 0.514 nan 8.360 nan 0.000 0.453 63 E N -0.893 119.430 120.200 0.205 0.000 2.230 63 E HA -0.119 4.229 4.350 -0.003 0.000 0.192 63 E C 0.138 177.030 176.600 0.487 0.000 0.987 63 E CA -0.070 56.495 56.400 0.276 0.000 0.841 63 E CB -0.029 29.781 29.700 0.184 0.000 0.783 63 E HN -0.013 nan 8.360 nan 0.000 0.481 64 F N 3.757 123.857 119.950 0.250 0.000 2.652 64 F HA 0.152 4.677 4.527 -0.003 0.000 0.352 64 F C 0.001 175.877 175.800 0.126 0.000 1.259 64 F CA -1.250 56.862 58.000 0.187 0.000 1.249 64 F CB -0.377 38.682 39.000 0.099 0.000 1.628 64 F HN -0.173 nan 8.300 nan 0.000 0.654 65 V N 1.118 121.110 119.914 0.130 0.000 3.170 65 V HA 0.412 4.531 4.120 -0.003 0.000 0.309 65 V C 0.435 176.489 176.094 -0.067 0.000 1.071 65 V CA -1.168 61.141 62.300 0.014 0.000 1.063 65 V CB 0.719 32.586 31.823 0.074 0.000 1.123 65 V HN 0.457 nan 8.190 nan 0.000 0.464 66 E N 0.883 121.042 120.200 -0.069 0.000 2.467 66 E HA 0.452 4.800 4.350 -0.003 0.000 0.264 66 E C 0.353 176.919 176.600 -0.056 0.000 1.020 66 E CA 1.051 57.410 56.400 -0.068 0.000 0.945 66 E CB 0.443 30.116 29.700 -0.046 0.000 0.942 66 E HN 1.241 nan 8.360 nan 0.000 0.449 67 G N 1.204 109.963 108.800 -0.068 0.000 2.320 67 G HA2 0.225 4.183 3.960 -0.003 0.000 0.297 67 G HA3 0.225 4.183 3.960 -0.003 0.000 0.297 67 G C -1.424 173.313 174.900 -0.270 0.000 1.344 67 G CA -1.081 43.878 45.100 -0.236 0.000 0.851 67 G HN 0.383 nan 8.290 nan 0.000 0.567 68 I N 0.856 121.185 120.570 -0.403 0.000 2.321 68 I HA 0.463 4.631 4.170 -0.003 0.000 0.291 68 I C -0.839 175.050 176.117 -0.379 0.000 0.998 68 I CA -0.621 60.516 61.300 -0.273 0.000 1.227 68 I CB 1.213 39.111 38.000 -0.168 0.000 1.368 68 I HN 0.397 nan 8.210 nan 0.000 0.466 69 Y N 5.068 125.180 120.300 -0.315 0.000 2.509 69 Y HA 0.479 5.028 4.550 -0.002 0.000 0.341 69 Y C 0.024 175.809 175.900 -0.192 0.000 1.038 69 Y CA -0.815 57.125 58.100 -0.267 0.000 1.089 69 Y CB 1.842 39.892 38.460 -0.684 0.000 1.241 69 Y HN 0.372 nan 8.280 nan 0.000 0.468 70 K N 2.140 122.563 120.400 0.037 0.000 2.413 70 K HA 0.625 4.944 4.320 -0.003 0.000 0.257 70 K C -2.008 174.637 176.600 0.075 0.000 0.946 70 K CA -0.542 55.640 56.287 -0.175 0.000 0.823 70 K CB 1.230 33.192 32.500 -0.897 0.000 1.109 70 K HN 0.540 nan 8.250 nan 0.000 0.427 71 V N 4.356 124.348 119.914 0.129 0.000 2.350 71 V HA 0.225 4.343 4.120 -0.003 0.000 0.276 71 V C -0.179 175.943 176.094 0.046 0.000 1.028 71 V CA -0.562 61.817 62.300 0.131 0.000 0.860 71 V CB 1.107 33.032 31.823 0.169 0.000 0.990 71 V HN 0.787 nan 8.190 nan 0.000 0.453 72 E N 5.383 125.617 120.200 0.055 0.000 2.151 72 E HA 0.540 4.888 4.350 -0.003 0.000 0.275 72 E C -1.236 175.354 176.600 -0.017 0.000 0.936 72 E CA -0.627 55.746 56.400 -0.045 0.000 0.777 72 E CB 1.377 31.036 29.700 -0.068 0.000 1.108 72 E HN 0.635 nan 8.360 nan 0.000 0.401 73 I N 3.730 124.265 120.570 -0.058 0.000 2.362 73 I HA 0.109 4.278 4.170 -0.003 0.000 0.289 73 I C -0.190 175.927 176.117 -0.000 0.000 0.994 73 I CA -0.727 60.539 61.300 -0.056 0.000 1.158 73 I CB 1.451 39.371 38.000 -0.134 0.000 1.315 73 I HN 0.467 nan 8.210 nan 0.000 0.451 74 D N 4.863 125.285 120.400 0.037 0.000 2.545 74 D HA 0.005 4.643 4.640 -0.003 0.000 0.227 74 D C 1.516 177.854 176.300 0.064 0.000 1.150 74 D CA 0.012 54.066 54.000 0.089 0.000 1.046 74 D CB 0.533 41.399 40.800 0.110 0.000 1.098 74 D HN 0.666 nan 8.370 nan 0.000 0.502 75 T N -0.400 114.195 114.554 0.068 0.000 2.904 75 T HA -0.148 4.200 4.350 -0.003 0.000 0.267 75 T C 1.817 176.650 174.700 0.222 0.000 1.059 75 T CA 0.733 62.885 62.100 0.086 0.000 1.137 75 T CB 0.042 68.994 68.868 0.140 0.000 0.879 75 T HN 0.244 nan 8.240 nan 0.000 0.467 76 K N 1.118 121.643 120.400 0.207 0.000 2.009 76 K HA -0.107 4.212 4.320 -0.003 0.000 0.210 76 K C 2.614 179.318 176.600 0.174 0.000 1.049 76 K CA 1.659 58.069 56.287 0.205 0.000 0.929 76 K CB -0.378 32.188 32.500 0.110 0.000 0.714 76 K HN 0.346 nan 8.250 nan 0.000 0.440 77 S N 0.026 115.800 115.700 0.124 0.000 2.370 77 S HA -0.191 4.277 4.470 -0.003 0.000 0.226 77 S C 1.616 176.258 174.600 0.070 0.000 1.033 77 S CA 1.397 59.650 58.200 0.088 0.000 1.011 77 S CB -0.510 62.735 63.200 0.076 0.000 0.852 77 S HN 0.422 nan 8.310 nan 0.000 0.457 78 Y N 0.804 121.054 120.300 -0.083 0.000 2.128 78 Y HA -0.219 4.329 4.550 -0.003 0.000 0.284 78 Y C 1.869 177.646 175.900 -0.205 0.000 1.154 78 Y CA 1.449 59.415 58.100 -0.223 0.000 1.149 78 Y CB -0.534 37.673 38.460 -0.421 0.000 0.976 78 Y HN 0.292 nan 8.280 nan 0.000 0.505 79 W N 0.662 121.989 121.300 0.044 0.000 2.418 79 W HA -0.104 4.554 4.660 -0.003 0.000 0.292 79 W C 2.322 178.795 176.519 -0.076 0.000 1.213 79 W CA 0.644 57.960 57.345 -0.049 0.000 1.283 79 W CB -0.126 29.378 29.460 0.074 0.000 1.119 79 W HN -0.193 nan 8.180 nan 0.000 0.542 80 K N 0.472 120.979 120.400 0.178 0.000 2.063 80 K HA -0.163 4.155 4.320 -0.003 0.000 0.208 80 K C 2.081 178.697 176.600 0.026 0.000 1.048 80 K CA 1.602 57.945 56.287 0.093 0.000 0.928 80 K CB -1.109 31.434 32.500 0.071 0.000 0.713 80 K HN 0.187 nan 8.250 nan 0.000 0.442 81 A N 0.619 123.417 122.820 -0.038 0.000 2.070 81 A HA -0.107 4.211 4.320 -0.003 0.000 0.220 81 A C 1.861 179.390 177.584 -0.092 0.000 1.159 81 A CA 1.127 53.118 52.037 -0.078 0.000 0.656 81 A CB -0.234 18.694 19.000 -0.121 0.000 0.800 81 A HN 0.133 nan 8.150 nan 0.000 0.453 82 L N -1.397 119.769 121.223 -0.095 0.000 2.592 82 L HA 0.284 4.622 4.340 -0.003 0.000 0.227 82 L C 1.700 178.592 176.870 0.037 0.000 1.127 82 L CA 1.054 55.869 54.840 -0.042 0.000 0.884 82 L CB -0.240 41.810 42.059 -0.015 0.000 1.065 82 L HN 0.548 nan 8.230 nan 0.000 0.457 83 G N -0.098 108.729 108.800 0.044 0.000 2.148 83 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.254 83 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.254 83 G C 0.350 175.292 174.900 0.071 0.000 0.981 83 G CA 0.218 45.348 45.100 0.049 0.000 0.670 83 G HN 0.298 nan 8.290 nan 0.000 0.528 84 I N 0.759 121.398 120.570 0.116 0.000 2.437 84 I HA 0.499 4.668 4.170 -0.003 0.000 0.298 84 I C 0.543 176.721 176.117 0.102 0.000 0.984 84 I CA -0.587 60.776 61.300 0.105 0.000 1.214 84 I CB 1.993 40.070 38.000 0.128 0.000 1.365 84 I HN 0.070 nan 8.210 nan 0.000 0.469 85 S N 7.090 122.823 115.700 0.055 0.000 2.423 85 S HA 0.421 4.890 4.470 -0.003 0.000 0.317 85 S C -2.132 172.444 174.600 -0.039 0.000 1.065 85 S CA -1.455 56.769 58.200 0.040 0.000 1.111 85 S CB 0.368 63.594 63.200 0.044 0.000 0.968 85 S HN 0.348 nan 8.310 nan 0.000 0.474 86 P HA 0.172 nan 4.420 nan 0.000 0.276 86 P C 0.403 177.527 177.300 -0.292 0.000 1.244 86 P CA -0.545 62.435 63.100 -0.200 0.000 0.801 86 P CB 0.604 32.376 31.700 0.119 0.000 1.006 87 F N 1.261 120.770 119.950 -0.734 0.000 2.179 87 F HA 0.035 4.561 4.527 -0.003 0.000 0.292 87 F C 0.970 176.492 175.800 -0.462 0.000 1.089 87 F CA 0.853 58.401 58.000 -0.754 0.000 1.295 87 F CB -0.625 37.727 39.000 -1.080 0.000 1.041 87 F HN 0.316 nan 8.300 nan 0.000 0.487 88 H N 0.515 119.562 119.070 -0.039 0.000 2.562 88 H HA 0.155 4.709 4.556 -0.003 0.000 0.352 88 H C 1.244 176.490 175.328 -0.137 0.000 1.125 88 H CA -0.124 55.871 56.048 -0.087 0.000 1.379 88 H CB 0.722 30.589 29.762 0.176 0.000 1.464 88 H HN 0.054 nan 8.280 nan 0.000 0.563 89 E N 1.565 121.677 120.200 -0.146 0.000 2.072 89 E HA -0.069 4.279 4.350 -0.003 0.000 0.190 89 E C 0.360 176.849 176.600 -0.184 0.000 0.982 89 E CA 1.218 57.468 56.400 -0.250 0.000 0.803 89 E CB 0.158 29.584 29.700 -0.456 0.000 0.755 89 E HN 0.789 nan 8.360 nan 0.000 0.453 90 H N -3.400 115.709 119.070 0.064 0.000 2.917 90 H HA 0.640 5.194 4.556 -0.002 0.000 0.299 90 H C -1.359 173.905 175.328 -0.105 0.000 1.418 90 H CA -0.833 55.211 56.048 -0.007 0.000 1.138 90 H CB 0.895 30.642 29.762 -0.025 0.000 1.830 90 H HN -0.030 nan 8.280 nan 0.000 0.514 91 A N 1.097 123.886 122.820 -0.052 0.000 2.318 91 A HA 0.481 4.800 4.320 -0.003 0.000 0.324 91 A C -0.478 177.039 177.584 -0.111 0.000 1.170 91 A CA -0.715 51.080 52.037 -0.403 0.000 0.810 91 A CB 1.066 19.445 19.000 -1.035 0.000 1.198 91 A HN 0.588 nan 8.150 nan 0.000 0.484 92 E N 1.193 121.398 120.200 0.009 0.000 2.238 92 E HA 0.552 4.900 4.350 -0.003 0.000 0.267 92 E C -1.440 175.198 176.600 0.063 0.000 0.887 92 E CA -0.862 55.541 56.400 0.005 0.000 0.769 92 E CB 2.451 32.149 29.700 -0.004 0.000 1.187 92 E HN 0.300 nan 8.360 nan 0.000 0.416 93 V N 2.590 122.549 119.914 0.074 0.000 2.443 93 V HA 0.240 4.359 4.120 -0.003 0.000 0.293 93 V C -0.470 175.770 176.094 0.244 0.000 1.021 93 V CA -0.783 61.612 62.300 0.158 0.000 0.848 93 V CB 1.698 33.605 31.823 0.141 0.000 0.998 93 V HN 0.423 nan 8.190 nan 0.000 0.424 94 V N 6.769 126.827 119.914 0.240 0.000 2.417 94 V HA 0.718 4.836 4.120 -0.003 0.000 0.291 94 V C -0.514 175.802 176.094 0.371 0.000 1.024 94 V CA -0.483 61.959 62.300 0.236 0.000 0.861 94 V CB 1.237 33.151 31.823 0.151 0.000 0.985 94 V HN 0.809 nan 8.190 nan 0.000 0.436 95 F N 1.219 121.245 119.950 0.127 0.000 2.654 95 F HA 0.741 5.268 4.527 -0.001 0.000 0.308 95 F C -0.376 175.490 175.800 0.110 0.000 1.108 95 F CA -0.946 57.115 58.000 0.102 0.000 0.957 95 F CB 1.176 40.215 39.000 0.066 0.000 1.309 95 F HN 0.248 nan 8.300 nan 0.000 0.446 96 T N 2.233 116.882 114.554 0.157 0.000 2.856 96 T HA 0.732 5.080 4.350 -0.003 0.000 0.292 96 T C -0.131 174.644 174.700 0.126 0.000 0.980 96 T CA 0.048 62.178 62.100 0.050 0.000 1.091 96 T CB 1.075 69.986 68.868 0.070 0.000 0.936 96 T HN 0.952 nan 8.240 nan 0.000 0.503 97 A N 2.808 125.619 122.820 -0.014 0.000 2.384 97 A HA 0.691 5.009 4.320 -0.003 0.000 0.312 97 A C 0.517 178.072 177.584 -0.049 0.000 1.113 97 A CA -1.112 50.883 52.037 -0.071 0.000 0.779 97 A CB 0.347 19.010 19.000 -0.561 0.000 1.307 97 A HN 0.923 nan 8.150 nan 0.000 0.436 98 N N 0.516 119.265 118.700 0.082 0.000 2.661 98 N HA -0.256 4.482 4.740 -0.003 0.000 0.249 98 N C 0.547 176.070 175.510 0.021 0.000 1.142 98 N CA 1.050 54.117 53.050 0.028 0.000 0.727 98 N CB -0.707 37.703 38.487 -0.128 0.000 1.099 98 N HN 0.832 nan 8.380 nan 0.000 0.558 99 D N -0.858 119.572 120.400 0.049 0.000 2.309 99 D HA -0.102 4.536 4.640 -0.003 0.000 0.212 99 D C 0.192 176.511 176.300 0.031 0.000 0.968 99 D CA 1.054 55.073 54.000 0.032 0.000 0.882 99 D CB -0.063 40.765 40.800 0.047 0.000 0.918 99 D HN 0.323 nan 8.370 nan 0.000 0.503 100 S N -0.174 115.550 115.700 0.041 0.000 2.668 100 S HA 0.548 5.016 4.470 -0.003 0.000 0.244 100 S C 0.379 174.993 174.600 0.023 0.000 1.140 100 S CA -0.230 57.987 58.200 0.029 0.000 1.134 100 S CB 0.985 64.204 63.200 0.031 0.000 0.954 100 S HN 0.745 nan 8.310 nan 0.000 0.490 101 G N 3.107 111.919 108.800 0.020 0.000 2.730 101 G HA2 -0.106 3.853 3.960 -0.003 0.000 0.686 101 G HA3 -0.106 3.853 3.960 -0.003 0.000 0.686 101 G C -3.344 171.571 174.900 0.025 0.000 1.343 101 G CA -1.323 43.787 45.100 0.017 0.000 0.826 101 G HN 0.139 nan 8.290 nan 0.000 0.582 102 P HA 0.311 nan 4.420 nan 0.000 0.262 102 P C 0.086 177.414 177.300 0.047 0.000 1.182 102 P CA 0.504 63.636 63.100 0.054 0.000 0.761 102 P CB 0.843 32.582 31.700 0.066 0.000 0.795 103 R N 2.064 122.606 120.500 0.070 0.000 2.836 103 R HA 0.547 4.886 4.340 -0.003 0.000 0.269 103 R C -0.541 175.721 176.300 -0.063 0.000 1.010 103 R CA -0.888 55.153 56.100 -0.098 0.000 0.930 103 R CB 1.605 31.715 30.300 -0.317 0.000 1.218 103 R HN 0.214 nan 8.270 nan 0.000 0.473 104 R N 1.074 121.472 120.500 -0.170 0.000 2.294 104 R HA 0.364 4.702 4.340 -0.003 0.000 0.319 104 R C -1.310 174.855 176.300 -0.224 0.000 0.984 104 R CA -0.228 55.844 56.100 -0.047 0.000 0.861 104 R CB 0.773 31.062 30.300 -0.018 0.000 1.104 104 R HN 0.439 nan 8.270 nan 0.000 0.451 105 Y N 0.616 120.962 120.300 0.077 0.000 2.341 105 Y HA 0.392 4.940 4.550 -0.003 0.000 0.338 105 Y C 0.150 176.016 175.900 -0.057 0.000 0.965 105 Y CA -0.599 57.501 58.100 0.000 0.000 1.108 105 Y CB 2.281 40.758 38.460 0.028 0.000 1.180 105 Y HN 0.403 nan 8.280 nan 0.000 0.458 106 T N 5.459 120.036 114.554 0.039 0.000 2.772 106 T HA 0.484 4.832 4.350 -0.003 0.000 0.288 106 T C -0.526 174.148 174.700 -0.043 0.000 0.994 106 T CA -0.506 61.589 62.100 -0.009 0.000 0.951 106 T CB 0.278 69.133 68.868 -0.020 0.000 0.933 106 T HN 0.266 nan 8.240 nan 0.000 0.447 107 I N 3.497 124.028 120.570 -0.066 0.000 2.330 107 I HA 0.589 4.757 4.170 -0.003 0.000 0.289 107 I C 0.387 176.463 176.117 -0.069 0.000 1.001 107 I CA -0.897 60.347 61.300 -0.093 0.000 1.193 107 I CB 0.671 38.608 38.000 -0.105 0.000 1.345 107 I HN 0.632 nan 8.210 nan 0.000 0.461 108 A N 5.499 128.288 122.820 -0.052 0.000 2.340 108 A HA 0.955 5.273 4.320 -0.003 0.000 0.331 108 A C -0.487 177.083 177.584 -0.023 0.000 1.140 108 A CA -0.515 51.496 52.037 -0.043 0.000 0.801 108 A CB 1.638 20.620 19.000 -0.030 0.000 1.234 108 A HN 0.806 nan 8.150 nan 0.000 0.469 109 A N 0.987 123.788 122.820 -0.032 0.000 2.422 109 A HA 0.679 4.997 4.320 -0.003 0.000 0.302 109 A C -1.428 176.159 177.584 0.005 0.000 1.041 109 A CA -0.415 51.620 52.037 -0.003 0.000 0.708 109 A CB 1.297 20.263 19.000 -0.057 0.000 1.257 109 A HN 1.697 nan 8.150 nan 0.000 0.414 110 L N 3.027 124.291 121.223 0.069 0.000 2.319 110 L HA 0.709 5.048 4.340 -0.003 0.000 0.281 110 L C -1.316 175.655 176.870 0.167 0.000 1.005 110 L CA -0.237 54.655 54.840 0.087 0.000 0.828 110 L CB 0.938 43.048 42.059 0.085 0.000 1.227 110 L HN 0.615 nan 8.230 nan 0.000 0.415 111 L N 4.241 125.578 121.223 0.191 0.000 2.325 111 L HA 0.743 5.082 4.340 -0.003 0.000 0.278 111 L C 0.007 177.233 176.870 0.594 0.000 1.023 111 L CA -0.405 54.666 54.840 0.384 0.000 0.811 111 L CB 1.737 43.983 42.059 0.311 0.000 1.249 111 L HN 0.638 nan 8.230 nan 0.000 0.431 112 S N 1.303 117.328 115.700 0.543 0.000 2.588 112 S HA 0.418 4.887 4.470 -0.003 0.000 0.275 112 S C -2.132 172.385 174.600 -0.138 0.000 1.130 112 S CA -0.861 57.467 58.200 0.214 0.000 0.855 112 S CB 2.452 65.732 63.200 0.133 0.000 1.116 112 S HN 0.341 nan 8.310 nan 0.000 0.472 113 P HA -0.065 nan 4.420 nan 0.000 0.216 113 P C 0.040 177.173 177.300 -0.279 0.000 1.150 113 P CA 1.426 64.057 63.100 -0.782 0.000 0.843 113 P CB 0.061 31.454 31.700 -0.511 0.000 0.787 114 Y N -2.031 118.202 120.300 -0.111 0.000 2.636 114 Y HA 0.467 5.015 4.550 -0.003 0.000 0.260 114 Y C 0.655 176.612 175.900 0.095 0.000 1.177 114 Y CA -0.127 57.941 58.100 -0.052 0.000 1.209 114 Y CB 0.484 38.821 38.460 -0.204 0.000 1.166 114 Y HN -0.175 nan 8.280 nan 0.000 0.531 115 S N 0.117 116.011 115.700 0.323 0.000 2.547 115 S HA 0.650 5.118 4.470 -0.003 0.000 0.270 115 S C -1.816 172.964 174.600 0.300 0.000 1.150 115 S CA -0.529 57.826 58.200 0.259 0.000 0.850 115 S CB 0.761 64.035 63.200 0.124 0.000 1.118 115 S HN 0.195 nan 8.310 nan 0.000 0.461 116 Y N -0.256 120.090 120.300 0.077 0.000 2.571 116 Y HA 0.856 5.404 4.550 -0.003 0.000 0.341 116 Y C -0.803 175.110 175.900 0.023 0.000 1.076 116 Y CA -0.903 57.226 58.100 0.049 0.000 1.029 116 Y CB 1.173 39.636 38.460 0.006 0.000 1.308 116 Y HN 0.452 nan 8.280 nan 0.000 0.461 117 S N 1.173 117.009 115.700 0.226 0.000 2.513 117 S HA 0.740 5.208 4.470 -0.003 0.000 0.299 117 S C -1.058 173.648 174.600 0.177 0.000 1.087 117 S CA -0.736 57.535 58.200 0.118 0.000 1.012 117 S CB 1.903 65.146 63.200 0.071 0.000 1.044 117 S HN 0.827 nan 8.310 nan 0.000 0.485 118 T N 1.198 115.833 114.554 0.135 0.000 2.912 118 T HA 0.698 5.047 4.350 -0.003 0.000 0.299 118 T C -1.036 173.695 174.700 0.051 0.000 1.052 118 T CA -0.273 61.891 62.100 0.106 0.000 0.996 118 T CB 1.782 70.738 68.868 0.147 0.000 1.070 118 T HN 0.548 nan 8.240 nan 0.000 0.465 119 T N 1.800 116.366 114.554 0.020 0.000 2.896 119 T HA 0.808 5.156 4.350 -0.003 0.000 0.297 119 T C -1.541 173.143 174.700 -0.027 0.000 1.108 119 T CA -0.324 61.777 62.100 0.001 0.000 1.004 119 T CB 1.380 70.250 68.868 0.003 0.000 1.159 119 T HN 0.961 nan 8.240 nan 0.000 0.499 120 A N 2.187 124.985 122.820 -0.036 0.000 2.371 120 A HA 0.777 5.096 4.320 -0.003 0.000 0.311 120 A C -1.164 176.395 177.584 -0.041 0.000 1.068 120 A CA -0.530 51.470 52.037 -0.061 0.000 0.744 120 A CB 1.528 20.472 19.000 -0.094 0.000 1.239 120 A HN 0.686 nan 8.150 nan 0.000 0.435 121 V N 2.946 122.833 119.914 -0.045 0.000 2.384 121 V HA 0.464 4.582 4.120 -0.003 0.000 0.287 121 V C -0.481 175.562 176.094 -0.085 0.000 1.020 121 V CA -0.434 61.836 62.300 -0.049 0.000 0.850 121 V CB 1.430 33.230 31.823 -0.039 0.000 0.987 121 V HN 0.656 nan 8.190 nan 0.000 0.436 122 V N 4.898 124.743 119.914 -0.115 0.000 2.448 122 V HA 0.763 4.881 4.120 -0.003 0.000 0.295 122 V C 0.284 176.268 176.094 -0.183 0.000 1.025 122 V CA -0.227 61.934 62.300 -0.233 0.000 0.859 122 V CB 1.904 33.585 31.823 -0.237 0.000 0.988 122 V HN 1.039 nan 8.190 nan 0.000 0.431 123 T N 0.000 114.432 114.554 -0.204 0.000 3.816 123 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 123 T CA 0.000 62.025 62.100 -0.125 0.000 1.349 123 T CB 0.000 68.821 68.868 -0.078 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658