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 1dvx_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEQFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 0.000 175.005 174.990 0.025 0.000 1.270 10 C CA 0.000 59.033 59.018 0.025 0.000 1.963 10 C CB 0.000 27.772 27.740 0.054 0.000 2.134 11 P HA 0.173 nan 4.420 nan 0.000 0.245 11 P C -0.079 177.236 177.300 0.024 0.000 1.206 11 P CA 0.342 63.499 63.100 0.095 0.000 0.781 11 P CB 0.461 32.316 31.700 0.259 0.000 0.994 12 L N 0.308 121.436 121.223 -0.160 0.000 2.441 12 L HA 0.596 4.935 4.340 -0.002 0.000 0.270 12 L C -1.099 175.680 176.870 -0.153 0.000 0.973 12 L CA -0.709 54.005 54.840 -0.209 0.000 0.842 12 L CB 1.961 43.702 42.059 -0.530 0.000 1.239 12 L HN -0.221 nan 8.230 nan 0.000 0.406 13 M N 5.243 124.769 119.600 -0.123 0.000 2.457 13 M HA 0.649 5.127 4.480 -0.002 0.000 0.300 13 M C -1.888 174.303 176.300 -0.182 0.000 1.141 13 M CA -0.600 54.579 55.300 -0.200 0.000 0.901 13 M CB 2.288 34.759 32.600 -0.215 0.000 1.687 13 M HN 0.365 nan 8.290 nan 0.000 0.449 14 V N 4.150 123.932 119.914 -0.220 0.000 2.588 14 V HA 0.556 4.674 4.120 -0.002 0.000 0.304 14 V C -0.657 175.328 176.094 -0.181 0.000 1.042 14 V CA -0.843 61.355 62.300 -0.169 0.000 0.877 14 V CB 2.179 33.916 31.823 -0.142 0.000 0.996 14 V HN 0.818 nan 8.190 nan 0.000 0.425 15 K N 3.218 123.533 120.400 -0.140 0.000 2.397 15 K HA 0.813 5.131 4.320 -0.002 0.000 0.253 15 K C -1.809 174.724 176.600 -0.111 0.000 0.932 15 K CA -0.486 55.728 56.287 -0.121 0.000 0.795 15 K CB 2.199 34.643 32.500 -0.094 0.000 1.159 15 K HN 0.498 nan 8.250 nan 0.000 0.424 16 V N 5.337 125.175 119.914 -0.127 0.000 2.531 16 V HA 0.460 4.579 4.120 -0.002 0.000 0.301 16 V C -0.756 175.251 176.094 -0.145 0.000 1.034 16 V CA -1.038 61.169 62.300 -0.154 0.000 0.865 16 V CB 1.452 33.135 31.823 -0.234 0.000 0.995 16 V HN 0.608 nan 8.190 nan 0.000 0.424 17 L N 3.058 124.219 121.223 -0.102 0.000 2.333 17 L HA 0.649 4.987 4.340 -0.002 0.000 0.269 17 L C -0.298 176.550 176.870 -0.037 0.000 1.010 17 L CA -0.256 54.550 54.840 -0.058 0.000 0.818 17 L CB 1.923 43.977 42.059 -0.008 0.000 1.306 17 L HN 0.656 nan 8.230 nan 0.000 0.430 18 D N 1.092 121.500 120.400 0.013 0.000 2.329 18 D HA 0.406 5.045 4.640 -0.002 0.000 0.232 18 D C 0.453 176.868 176.300 0.191 0.000 1.088 18 D CA -0.301 53.774 54.000 0.124 0.000 0.835 18 D CB 2.101 42.988 40.800 0.145 0.000 1.078 18 D HN 0.631 nan 8.370 nan 0.000 0.495 19 A N 3.355 126.328 122.820 0.256 0.000 2.167 19 A HA 0.030 4.349 4.320 -0.002 0.000 0.214 19 A C 1.875 179.580 177.584 0.202 0.000 1.151 19 A CA 0.417 52.572 52.037 0.197 0.000 0.735 19 A CB 0.181 19.289 19.000 0.180 0.000 0.802 19 A HN 0.485 nan 8.150 nan 0.000 0.467 20 V N -0.599 119.493 119.914 0.296 0.000 2.500 20 V HA -0.071 4.047 4.120 -0.002 0.000 0.243 20 V C 2.303 178.510 176.094 0.188 0.000 1.039 20 V CA 1.767 64.213 62.300 0.242 0.000 1.053 20 V CB -0.488 31.536 31.823 0.335 0.000 0.695 20 V HN 0.529 nan 8.190 nan 0.000 0.463 21 R N -0.032 120.588 120.500 0.201 0.000 2.334 21 R HA 0.340 4.679 4.340 -0.002 0.000 0.212 21 R C 1.319 177.681 176.300 0.103 0.000 0.897 21 R CA 0.614 56.797 56.100 0.138 0.000 1.056 21 R CB 0.464 30.847 30.300 0.138 0.000 1.046 21 R HN 0.480 nan 8.270 nan 0.000 0.513 22 G N 1.837 110.700 108.800 0.106 0.000 2.314 22 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.292 22 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.292 22 G C -0.193 174.744 174.900 0.061 0.000 1.059 22 G CA 0.540 45.685 45.100 0.076 0.000 0.982 22 G HN 0.439 nan 8.290 nan 0.000 0.505 23 S N -1.816 113.923 115.700 0.065 0.000 2.625 23 S HA 0.867 5.336 4.470 -0.002 0.000 0.271 23 S C -3.239 171.377 174.600 0.028 0.000 1.161 23 S CA -1.520 56.707 58.200 0.046 0.000 0.820 23 S CB 2.876 66.108 63.200 0.054 0.000 1.137 23 S HN 0.079 nan 8.310 nan 0.000 0.470 24 P HA 0.389 nan 4.420 nan 0.000 0.272 24 P C -1.063 176.207 177.300 -0.051 0.000 1.223 24 P CA -0.176 62.907 63.100 -0.027 0.000 0.784 24 P CB 0.340 32.028 31.700 -0.020 0.000 0.923 25 A N 3.822 126.547 122.820 -0.158 0.000 2.316 25 A HA 0.399 4.718 4.320 -0.002 0.000 0.311 25 A C 0.100 177.556 177.584 -0.212 0.000 1.339 25 A CA -0.444 51.390 52.037 -0.338 0.000 0.960 25 A CB -0.829 17.704 19.000 -0.779 0.000 1.152 25 A HN 0.440 nan 8.150 nan 0.000 0.547 26 I N 2.005 122.560 120.570 -0.025 0.000 2.499 26 I HA 0.178 4.346 4.170 -0.002 0.000 0.296 26 I C 0.337 176.473 176.117 0.031 0.000 0.992 26 I CA -0.559 60.742 61.300 0.001 0.000 1.297 26 I CB 0.697 38.715 38.000 0.030 0.000 1.410 26 I HN 0.728 nan 8.210 nan 0.000 0.507 27 N N 2.102 120.799 118.700 -0.005 0.000 2.725 27 N HA -0.137 4.601 4.740 -0.002 0.000 0.249 27 N C -0.768 174.744 175.510 0.004 0.000 1.103 27 N CA 0.353 53.405 53.050 0.003 0.000 0.707 27 N CB -1.079 37.423 38.487 0.025 0.000 1.043 27 N HN 0.268 nan 8.380 nan 0.000 0.553 28 V N 0.677 120.555 119.914 -0.060 0.000 2.461 28 V HA 0.503 4.622 4.120 -0.002 0.000 0.275 28 V C 1.061 177.111 176.094 -0.073 0.000 1.047 28 V CA -0.677 61.570 62.300 -0.090 0.000 0.955 28 V CB 1.447 33.121 31.823 -0.249 0.000 0.988 28 V HN 0.367 nan 8.190 nan 0.000 0.471 29 A N 5.543 128.346 122.820 -0.028 0.000 2.450 29 A HA 0.598 4.916 4.320 -0.002 0.000 0.255 29 A C -0.340 177.221 177.584 -0.038 0.000 1.096 29 A CA -0.149 51.870 52.037 -0.030 0.000 0.778 29 A CB 0.385 19.425 19.000 0.067 0.000 1.031 29 A HN 0.697 nan 8.150 nan 0.000 0.494 30 V N 3.922 123.751 119.914 -0.141 0.000 2.588 30 V HA 0.391 4.510 4.120 -0.002 0.000 0.304 30 V C -0.930 174.997 176.094 -0.279 0.000 1.042 30 V CA -0.506 61.721 62.300 -0.122 0.000 0.877 30 V CB 1.675 33.419 31.823 -0.131 0.000 0.996 30 V HN 1.001 nan 8.190 nan 0.000 0.425 31 H N 2.008 121.004 119.070 -0.123 0.000 2.529 31 H HA 0.742 5.296 4.556 -0.003 0.000 0.348 31 H C -0.671 174.460 175.328 -0.328 0.000 1.079 31 H CA -0.504 55.388 56.048 -0.260 0.000 1.198 31 H CB 2.078 31.700 29.762 -0.233 0.000 1.521 31 H HN 0.440 nan 8.280 nan 0.000 0.514 32 V N 4.358 124.064 119.914 -0.346 0.000 2.555 32 V HA 0.445 4.563 4.120 -0.002 0.000 0.302 32 V C -0.746 175.140 176.094 -0.347 0.000 1.038 32 V CA -0.694 61.515 62.300 -0.152 0.000 0.887 32 V CB 0.850 32.739 31.823 0.111 0.000 0.991 32 V HN 0.538 nan 8.190 nan 0.000 0.434 33 F N 2.476 122.518 119.950 0.154 0.000 2.593 33 F HA 0.753 5.277 4.527 -0.004 0.000 0.320 33 F C 0.095 176.012 175.800 0.195 0.000 1.060 33 F CA -0.860 57.263 58.000 0.204 0.000 0.940 33 F CB 1.996 41.059 39.000 0.104 0.000 1.268 33 F HN 0.326 nan 8.300 nan 0.000 0.475 34 R N 1.605 122.323 120.500 0.363 0.000 2.621 34 R HA 0.397 4.736 4.340 -0.002 0.000 0.292 34 R C -1.079 175.241 176.300 0.033 0.000 0.969 34 R CA -0.927 55.101 56.100 -0.119 0.000 0.887 34 R CB 1.657 31.702 30.300 -0.425 0.000 1.180 34 R HN 0.729 nan 8.270 nan 0.000 0.450 35 K N 3.089 123.341 120.400 -0.246 0.000 2.383 35 K HA 0.268 4.587 4.320 -0.002 0.000 0.286 35 K C -0.526 175.869 176.600 -0.342 0.000 1.051 35 K CA -0.101 55.849 56.287 -0.561 0.000 0.974 35 K CB 0.973 32.952 32.500 -0.869 0.000 0.968 35 K HN 0.659 nan 8.250 nan 0.000 0.475 36 A N 3.611 126.275 122.820 -0.259 0.000 2.280 36 A HA 0.426 4.744 4.320 -0.002 0.000 0.268 36 A C 1.212 178.691 177.584 -0.175 0.000 1.111 36 A CA 0.368 52.308 52.037 -0.161 0.000 0.814 36 A CB 0.276 19.221 19.000 -0.090 0.000 1.093 36 A HN 0.953 nan 8.150 nan 0.000 0.498 37 A N 0.054 122.802 122.820 -0.119 0.000 1.978 37 A HA -0.140 4.179 4.320 -0.002 0.000 0.220 37 A C 1.291 178.807 177.584 -0.113 0.000 1.170 37 A CA 1.957 53.930 52.037 -0.107 0.000 0.636 37 A CB -0.593 18.364 19.000 -0.071 0.000 0.810 37 A HN 0.855 nan 8.150 nan 0.000 0.448 38 D N -1.232 119.101 120.400 -0.111 0.000 2.434 38 D HA 0.031 4.669 4.640 -0.002 0.000 0.232 38 D C -0.636 175.575 176.300 -0.148 0.000 1.166 38 D CA 0.425 54.361 54.000 -0.107 0.000 0.830 38 D CB -0.541 40.213 40.800 -0.077 0.000 0.960 38 D HN 0.364 nan 8.370 nan 0.000 0.497 39 D N -0.253 120.021 120.400 -0.210 0.000 2.945 39 D HA -0.133 4.505 4.640 -0.002 0.000 0.225 39 D C -0.575 175.504 176.300 -0.369 0.000 1.158 39 D CA 0.937 54.757 54.000 -0.300 0.000 0.805 39 D CB -1.648 39.022 40.800 -0.218 0.000 1.098 39 D HN 0.304 nan 8.370 nan 0.000 0.426 40 T N -0.271 114.093 114.554 -0.317 0.000 2.895 40 T HA 0.400 4.749 4.350 -0.002 0.000 0.283 40 T C 0.091 174.623 174.700 -0.279 0.000 1.014 40 T CA -0.446 61.502 62.100 -0.253 0.000 1.037 40 T CB 0.981 69.790 68.868 -0.098 0.000 1.006 40 T HN 0.042 nan 8.240 nan 0.000 0.468 41 W N 3.529 124.790 121.300 -0.064 0.000 2.387 41 W HA 0.332 4.992 4.660 0.001 0.000 0.310 41 W C 0.753 177.323 176.519 0.085 0.000 1.181 41 W CA -0.786 56.535 57.345 -0.040 0.000 1.333 41 W CB 0.283 29.613 29.460 -0.217 0.000 1.286 41 W HN 0.633 nan 8.180 nan 0.000 0.455 42 E N 4.138 124.568 120.200 0.382 0.000 2.204 42 E HA 0.465 4.814 4.350 -0.002 0.000 0.276 42 E C -2.529 174.355 176.600 0.473 0.000 0.974 42 E CA -2.622 53.983 56.400 0.342 0.000 0.815 42 E CB 1.275 31.092 29.700 0.194 0.000 1.119 42 E HN 0.049 nan 8.360 nan 0.000 0.393 43 P HA -0.079 nan 4.420 nan 0.000 0.264 43 P C -1.147 176.252 177.300 0.165 0.000 1.183 43 P CA 0.244 63.450 63.100 0.176 0.000 0.763 43 P CB 0.198 31.970 31.700 0.120 0.000 0.807 44 F N 3.395 123.291 119.950 -0.090 0.000 2.577 44 F HA 0.584 5.109 4.527 -0.005 0.000 0.276 44 F C 0.201 175.971 175.800 -0.050 0.000 1.032 44 F CA 0.621 58.624 58.000 0.005 0.000 1.297 44 F CB 0.413 39.486 39.000 0.123 0.000 1.061 44 F HN 0.388 nan 8.300 nan 0.000 0.680 45 A N -0.366 122.378 122.820 -0.128 0.000 2.567 45 A HA 0.633 4.952 4.320 -0.002 0.000 0.291 45 A C -1.146 176.303 177.584 -0.225 0.000 1.048 45 A CA 0.042 51.946 52.037 -0.223 0.000 0.661 45 A CB 0.467 19.332 19.000 -0.225 0.000 1.288 45 A HN 0.562 nan 8.150 nan 0.000 0.424 46 S N -0.719 114.831 115.700 -0.250 0.000 2.588 46 S HA 0.979 5.448 4.470 -0.002 0.000 0.269 46 S C -0.218 174.214 174.600 -0.280 0.000 1.157 46 S CA 0.091 58.075 58.200 -0.360 0.000 0.824 46 S CB 1.165 64.034 63.200 -0.551 0.000 1.126 46 S HN 2.733 nan 8.310 nan 0.000 0.464 47 G N 0.455 109.076 108.800 -0.298 0.000 2.340 47 G HA2 0.562 4.521 3.960 -0.002 0.000 0.299 47 G HA3 0.562 4.521 3.960 -0.002 0.000 0.299 47 G C -2.352 172.444 174.900 -0.173 0.000 1.291 47 G CA -0.907 44.077 45.100 -0.194 0.000 0.841 47 G HN 0.732 nan 8.290 nan 0.000 0.500 48 K N 0.300 120.631 120.400 -0.115 0.000 2.375 48 K HA 0.606 4.925 4.320 -0.002 0.000 0.249 48 K C -0.046 176.508 176.600 -0.076 0.000 0.942 48 K CA -0.674 55.558 56.287 -0.091 0.000 0.806 48 K CB 2.155 34.618 32.500 -0.062 0.000 1.227 48 K HN 0.813 nan 8.250 nan 0.000 0.430 49 T N -0.825 113.679 114.554 -0.083 0.000 2.926 49 T HA 0.095 4.444 4.350 -0.002 0.000 0.307 49 T C 0.796 175.470 174.700 -0.044 0.000 1.059 49 T CA -0.642 61.413 62.100 -0.076 0.000 1.122 49 T CB 0.816 69.618 68.868 -0.110 0.000 0.972 49 T HN 0.578 nan 8.240 nan 0.000 0.545 50 S N 1.797 117.485 115.700 -0.020 0.000 2.632 50 S HA 0.250 4.718 4.470 -0.002 0.000 0.267 50 S C 1.180 175.775 174.600 -0.008 0.000 1.193 50 S CA -0.881 57.316 58.200 -0.005 0.000 1.003 50 S CB 0.360 63.571 63.200 0.017 0.000 1.073 50 S HN 0.730 nan 8.310 nan 0.000 0.553 51 E N 0.987 121.185 120.200 -0.002 0.000 2.204 51 E HA -0.092 4.257 4.350 -0.002 0.000 0.195 51 E C 1.969 178.569 176.600 0.000 0.000 0.990 51 E CA 1.450 57.849 56.400 -0.001 0.000 0.821 51 E CB -0.580 29.120 29.700 -0.000 0.000 0.750 51 E HN 0.762 nan 8.360 nan 0.000 0.477 52 S N -0.966 114.737 115.700 0.005 0.000 2.605 52 S HA 0.264 4.732 4.470 -0.002 0.000 0.217 52 S C 1.490 176.087 174.600 -0.006 0.000 0.958 52 S CA 0.447 58.651 58.200 0.008 0.000 0.919 52 S CB 0.271 63.486 63.200 0.026 0.000 0.780 52 S HN 0.272 nan 8.310 nan 0.000 0.507 53 G N 0.754 109.539 108.800 -0.025 0.000 2.155 53 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.257 53 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.257 53 G C -0.291 174.566 174.900 -0.071 0.000 0.983 53 G CA 0.358 45.419 45.100 -0.064 0.000 0.676 53 G HN 0.643 nan 8.290 nan 0.000 0.528 54 E N -1.030 119.150 120.200 -0.033 0.000 2.221 54 E HA 0.715 5.064 4.350 -0.002 0.000 0.268 54 E C -0.885 175.672 176.600 -0.072 0.000 0.933 54 E CA -1.140 55.217 56.400 -0.071 0.000 0.809 54 E CB 2.259 31.971 29.700 0.019 0.000 1.190 54 E HN 0.191 nan 8.360 nan 0.000 0.406 55 L N 2.378 123.476 121.223 -0.208 0.000 2.406 55 L HA 0.372 4.710 4.340 -0.002 0.000 0.270 55 L C -1.548 175.166 176.870 -0.261 0.000 0.982 55 L CA -0.259 54.495 54.840 -0.144 0.000 0.843 55 L CB 0.649 42.624 42.059 -0.140 0.000 1.225 55 L HN 0.556 nan 8.230 nan 0.000 0.412 56 H N 2.558 121.587 119.070 -0.069 0.000 2.693 56 H HA 0.749 5.303 4.556 -0.003 0.000 0.348 56 H C 0.807 176.092 175.328 -0.073 0.000 1.222 56 H CA -0.311 55.697 56.048 -0.065 0.000 1.270 56 H CB 1.446 31.177 29.762 -0.052 0.000 1.798 56 H HN 0.736 nan 8.280 nan 0.000 0.592 57 G N 0.215 109.058 108.800 0.071 0.000 2.249 57 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.273 57 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.273 57 G C 0.696 175.564 174.900 -0.053 0.000 1.036 57 G CA 0.706 45.805 45.100 -0.000 0.000 0.824 57 G HN 0.509 nan 8.290 nan 0.000 0.504 58 L N -1.369 119.805 121.223 -0.081 0.000 2.156 58 L HA 0.215 4.553 4.340 -0.002 0.000 0.208 58 L C 1.707 178.497 176.870 -0.133 0.000 1.095 58 L CA 1.803 56.575 54.840 -0.113 0.000 0.770 58 L CB 0.085 42.074 42.059 -0.116 0.000 0.914 58 L HN 0.505 nan 8.230 nan 0.000 0.439 59 T N -2.247 112.241 114.554 -0.110 0.000 2.665 59 T HA 0.389 4.738 4.350 -0.002 0.000 0.303 59 T C -0.989 173.696 174.700 -0.024 0.000 1.334 59 T CA -0.154 61.897 62.100 -0.081 0.000 1.011 59 T CB 1.608 70.493 68.868 0.028 0.000 1.573 59 T HN 0.130 nan 8.240 nan 0.000 0.492 60 T N -0.903 113.679 114.554 0.048 0.000 2.930 60 T HA 0.561 4.910 4.350 -0.002 0.000 0.290 60 T C 0.815 175.614 174.700 0.166 0.000 1.052 60 T CA -0.660 61.486 62.100 0.076 0.000 1.017 60 T CB 1.706 70.608 68.868 0.057 0.000 1.137 60 T HN 0.636 nan 8.240 nan 0.000 0.511 61 E N 0.041 120.333 120.200 0.153 0.000 2.153 61 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 61 E C 1.691 178.404 176.600 0.188 0.000 0.988 61 E CA 1.153 57.672 56.400 0.198 0.000 0.811 61 E CB 0.004 29.787 29.700 0.138 0.000 0.746 61 E HN 0.773 nan 8.360 nan 0.000 0.466 62 E N 1.121 121.406 120.200 0.142 0.000 2.072 62 E HA -0.217 4.132 4.350 -0.002 0.000 0.191 62 E C 1.978 178.677 176.600 0.164 0.000 0.985 62 E CA 1.321 57.795 56.400 0.123 0.000 0.801 62 E CB 0.008 29.760 29.700 0.086 0.000 0.750 62 E HN 0.224 nan 8.360 nan 0.000 0.452 63 Q N -1.092 118.832 119.800 0.206 0.000 2.245 63 Q HA -0.074 4.265 4.340 -0.002 0.000 0.201 63 Q C 0.087 176.387 176.000 0.500 0.000 0.955 63 Q CA 0.260 56.235 55.803 0.286 0.000 0.870 63 Q CB -0.061 28.799 28.738 0.203 0.000 0.945 63 Q HN 0.253 nan 8.270 nan 0.000 0.461 64 F N 3.688 123.798 119.950 0.268 0.000 2.661 64 F HA 0.186 4.711 4.527 -0.002 0.000 0.356 64 F C -0.129 175.742 175.800 0.118 0.000 1.244 64 F CA -1.297 56.818 58.000 0.191 0.000 1.290 64 F CB -0.449 38.604 39.000 0.088 0.000 1.677 64 F HN -0.087 nan 8.300 nan 0.000 0.649 65 V N 0.667 120.650 119.914 0.115 0.000 3.214 65 V HA 0.357 4.476 4.120 -0.002 0.000 0.306 65 V C 0.502 176.533 176.094 -0.104 0.000 1.078 65 V CA -1.210 61.089 62.300 -0.001 0.000 1.077 65 V CB 0.540 32.401 31.823 0.062 0.000 1.121 65 V HN 0.430 nan 8.190 nan 0.000 0.468 66 E N 0.804 120.951 120.200 -0.088 0.000 2.436 66 E HA 0.462 4.810 4.350 -0.002 0.000 0.262 66 E C 0.357 176.916 176.600 -0.068 0.000 1.063 66 E CA 0.929 57.276 56.400 -0.089 0.000 0.944 66 E CB 0.441 30.107 29.700 -0.056 0.000 0.950 66 E HN 1.244 nan 8.360 nan 0.000 0.444 67 G N 0.993 109.747 108.800 -0.076 0.000 2.341 67 G HA2 0.185 4.144 3.960 -0.002 0.000 0.293 67 G HA3 0.185 4.144 3.960 -0.002 0.000 0.293 67 G C -1.385 173.373 174.900 -0.237 0.000 1.298 67 G CA -1.091 43.883 45.100 -0.209 0.000 0.868 67 G HN 0.382 nan 8.290 nan 0.000 0.540 68 I N 0.794 121.150 120.570 -0.357 0.000 2.336 68 I HA 0.479 4.647 4.170 -0.002 0.000 0.292 68 I C -0.787 175.131 176.117 -0.332 0.000 0.991 68 I CA -0.629 60.531 61.300 -0.233 0.000 1.227 68 I CB 1.226 39.150 38.000 -0.127 0.000 1.366 68 I HN 0.396 nan 8.210 nan 0.000 0.466 69 Y N 4.699 124.791 120.300 -0.348 0.000 2.509 69 Y HA 0.501 5.050 4.550 -0.002 0.000 0.341 69 Y C -0.037 175.712 175.900 -0.251 0.000 1.038 69 Y CA -0.931 56.983 58.100 -0.311 0.000 1.089 69 Y CB 1.857 39.923 38.460 -0.657 0.000 1.241 69 Y HN 0.389 nan 8.280 nan 0.000 0.468 70 K N 1.640 122.015 120.400 -0.041 0.000 2.463 70 K HA 0.691 5.009 4.320 -0.002 0.000 0.255 70 K C -2.127 174.509 176.600 0.060 0.000 0.942 70 K CA -0.543 55.627 56.287 -0.196 0.000 0.814 70 K CB 1.210 33.144 32.500 -0.944 0.000 1.122 70 K HN 0.519 nan 8.250 nan 0.000 0.425 71 V N 4.122 124.115 119.914 0.132 0.000 2.350 71 V HA 0.263 4.381 4.120 -0.002 0.000 0.276 71 V C -0.383 175.735 176.094 0.040 0.000 1.028 71 V CA -0.607 61.763 62.300 0.116 0.000 0.860 71 V CB 1.138 33.047 31.823 0.142 0.000 0.990 71 V HN 0.828 nan 8.190 nan 0.000 0.453 72 E N 5.202 125.428 120.200 0.043 0.000 2.133 72 E HA 0.545 4.894 4.350 -0.002 0.000 0.274 72 E C -1.176 175.410 176.600 -0.022 0.000 0.930 72 E CA -0.609 55.770 56.400 -0.036 0.000 0.770 72 E CB 1.279 30.951 29.700 -0.048 0.000 1.104 72 E HN 0.654 nan 8.360 nan 0.000 0.403 73 I N 3.913 124.447 120.570 -0.061 0.000 2.330 73 I HA 0.108 4.277 4.170 -0.002 0.000 0.289 73 I C -0.166 175.944 176.117 -0.012 0.000 1.001 73 I CA -0.728 60.535 61.300 -0.061 0.000 1.193 73 I CB 1.317 39.237 38.000 -0.134 0.000 1.345 73 I HN 0.506 nan 8.210 nan 0.000 0.461 74 D N 4.996 125.413 120.400 0.029 0.000 2.541 74 D HA -0.020 4.618 4.640 -0.002 0.000 0.231 74 D C 1.532 177.873 176.300 0.067 0.000 1.163 74 D CA 0.034 54.083 54.000 0.081 0.000 1.077 74 D CB 0.519 41.378 40.800 0.098 0.000 1.110 74 D HN 0.674 nan 8.370 nan 0.000 0.499 75 T N -0.121 114.478 114.554 0.076 0.000 2.821 75 T HA -0.177 4.172 4.350 -0.002 0.000 0.267 75 T C 1.828 176.670 174.700 0.236 0.000 1.046 75 T CA 0.836 62.998 62.100 0.103 0.000 1.139 75 T CB -0.065 68.900 68.868 0.163 0.000 0.871 75 T HN 0.284 nan 8.240 nan 0.000 0.454 76 K N 1.104 121.642 120.400 0.230 0.000 2.009 76 K HA -0.120 4.199 4.320 -0.002 0.000 0.210 76 K C 2.602 179.312 176.600 0.184 0.000 1.049 76 K CA 1.711 58.134 56.287 0.226 0.000 0.929 76 K CB -0.406 32.172 32.500 0.130 0.000 0.714 76 K HN 0.351 nan 8.250 nan 0.000 0.440 77 S N -0.028 115.749 115.700 0.129 0.000 2.382 77 S HA -0.181 4.288 4.470 -0.002 0.000 0.228 77 S C 1.578 176.218 174.600 0.068 0.000 1.027 77 S CA 1.312 59.566 58.200 0.090 0.000 0.991 77 S CB -0.477 62.769 63.200 0.077 0.000 0.823 77 S HN 0.423 nan 8.310 nan 0.000 0.469 78 Y N 0.866 121.118 120.300 -0.081 0.000 2.114 78 Y HA -0.201 4.347 4.550 -0.002 0.000 0.284 78 Y C 1.882 177.654 175.900 -0.213 0.000 1.143 78 Y CA 1.354 59.319 58.100 -0.225 0.000 1.135 78 Y CB -0.645 37.557 38.460 -0.429 0.000 0.980 78 Y HN 0.282 nan 8.280 nan 0.000 0.499 79 W N 0.912 122.211 121.300 -0.001 0.000 2.388 79 W HA -0.127 4.532 4.660 -0.003 0.000 0.294 79 W C 2.406 178.871 176.519 -0.090 0.000 1.212 79 W CA 1.146 58.443 57.345 -0.080 0.000 1.271 79 W CB -0.169 29.328 29.460 0.062 0.000 1.126 79 W HN -0.114 nan 8.180 nan 0.000 0.535 80 K N 0.166 120.669 120.400 0.171 0.000 2.103 80 K HA -0.149 4.169 4.320 -0.002 0.000 0.207 80 K C 2.162 178.778 176.600 0.026 0.000 1.048 80 K CA 1.423 57.766 56.287 0.093 0.000 0.930 80 K CB -0.631 31.913 32.500 0.074 0.000 0.716 80 K HN 0.143 nan 8.250 nan 0.000 0.444 81 A N 1.155 123.953 122.820 -0.037 0.000 2.070 81 A HA -0.083 4.235 4.320 -0.002 0.000 0.220 81 A C 1.850 179.382 177.584 -0.087 0.000 1.159 81 A CA 1.085 53.079 52.037 -0.072 0.000 0.656 81 A CB -0.353 18.578 19.000 -0.115 0.000 0.800 81 A HN 0.186 nan 8.150 nan 0.000 0.453 82 L N -1.588 119.578 121.223 -0.095 0.000 2.607 82 L HA 0.257 4.595 4.340 -0.002 0.000 0.228 82 L C 1.503 178.395 176.870 0.037 0.000 1.123 82 L CA 0.438 55.249 54.840 -0.049 0.000 0.890 82 L CB -0.083 41.935 42.059 -0.068 0.000 1.103 82 L HN 0.527 nan 8.230 nan 0.000 0.468 83 G N 1.248 110.076 108.800 0.046 0.000 2.136 83 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.242 83 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.242 83 G C 0.041 174.987 174.900 0.077 0.000 0.989 83 G CA -0.099 45.033 45.100 0.054 0.000 0.682 83 G HN 0.304 nan 8.290 nan 0.000 0.522 84 I N 1.587 122.231 120.570 0.123 0.000 2.433 84 I HA 0.423 4.592 4.170 -0.002 0.000 0.292 84 I C 0.651 176.831 176.117 0.105 0.000 1.001 84 I CA -0.692 60.674 61.300 0.110 0.000 1.119 84 I CB 2.061 40.135 38.000 0.124 0.000 1.289 84 I HN 0.249 nan 8.210 nan 0.000 0.438 85 S N 7.306 123.042 115.700 0.061 0.000 2.400 85 S HA 0.448 4.916 4.470 -0.002 0.000 0.295 85 S C -2.147 172.432 174.600 -0.036 0.000 1.113 85 S CA -1.148 57.077 58.200 0.042 0.000 1.064 85 S CB 0.285 63.516 63.200 0.051 0.000 0.990 85 S HN 0.384 nan 8.310 nan 0.000 0.502 86 P HA 0.261 nan 4.420 nan 0.000 0.278 86 P C 0.218 177.323 177.300 -0.326 0.000 1.266 86 P CA -0.719 62.246 63.100 -0.225 0.000 0.807 86 P CB 0.734 32.466 31.700 0.054 0.000 1.094 87 F N 0.715 120.243 119.950 -0.703 0.000 2.188 87 F HA 0.067 4.593 4.527 -0.002 0.000 0.289 87 F C 0.960 176.496 175.800 -0.440 0.000 1.082 87 F CA 0.833 58.387 58.000 -0.744 0.000 1.282 87 F CB -0.762 37.614 39.000 -1.041 0.000 1.060 87 F HN 0.286 nan 8.300 nan 0.000 0.493 88 H N 0.753 119.764 119.070 -0.097 0.000 2.562 88 H HA 0.150 4.704 4.556 -0.003 0.000 0.352 88 H C 1.241 176.486 175.328 -0.138 0.000 1.125 88 H CA -0.001 55.978 56.048 -0.116 0.000 1.379 88 H CB 0.583 30.452 29.762 0.178 0.000 1.464 88 H HN 0.085 nan 8.280 nan 0.000 0.563 89 E N 1.603 121.717 120.200 -0.144 0.000 2.152 89 E HA -0.062 4.286 4.350 -0.002 0.000 0.192 89 E C 0.321 176.873 176.600 -0.080 0.000 0.983 89 E CA 1.101 57.387 56.400 -0.190 0.000 0.818 89 E CB 0.135 29.612 29.700 -0.371 0.000 0.758 89 E HN 0.821 nan 8.360 nan 0.000 0.467 90 H N -3.672 115.442 119.070 0.073 0.000 2.894 90 H HA 0.577 5.132 4.556 -0.002 0.000 0.282 90 H C -1.448 173.829 175.328 -0.086 0.000 1.448 90 H CA -0.737 55.313 56.048 0.005 0.000 1.158 90 H CB 0.656 30.410 29.762 -0.014 0.000 1.818 90 H HN -0.054 nan 8.280 nan 0.000 0.493 91 A N 1.119 123.915 122.820 -0.040 0.000 2.318 91 A HA 0.513 4.831 4.320 -0.002 0.000 0.324 91 A C -0.521 177.003 177.584 -0.099 0.000 1.170 91 A CA -0.648 51.140 52.037 -0.415 0.000 0.810 91 A CB 1.077 19.471 19.000 -1.009 0.000 1.198 91 A HN 0.599 nan 8.150 nan 0.000 0.484 92 E N 0.939 121.153 120.200 0.023 0.000 2.222 92 E HA 0.557 4.905 4.350 -0.002 0.000 0.267 92 E C -1.464 175.182 176.600 0.076 0.000 0.884 92 E CA -0.779 55.646 56.400 0.042 0.000 0.764 92 E CB 2.510 32.251 29.700 0.068 0.000 1.169 92 E HN 0.342 nan 8.360 nan 0.000 0.413 93 V N 3.149 123.109 119.914 0.076 0.000 2.443 93 V HA 0.286 4.404 4.120 -0.002 0.000 0.293 93 V C -0.635 175.608 176.094 0.249 0.000 1.021 93 V CA -0.775 61.614 62.300 0.148 0.000 0.848 93 V CB 1.667 33.551 31.823 0.102 0.000 0.998 93 V HN 0.409 nan 8.190 nan 0.000 0.424 94 V N 6.704 126.775 119.914 0.261 0.000 2.448 94 V HA 0.732 4.850 4.120 -0.002 0.000 0.295 94 V C -0.554 175.781 176.094 0.403 0.000 1.025 94 V CA -0.505 61.956 62.300 0.269 0.000 0.859 94 V CB 1.277 33.206 31.823 0.177 0.000 0.988 94 V HN 0.809 nan 8.190 nan 0.000 0.431 95 F N 1.101 121.126 119.950 0.124 0.000 2.668 95 F HA 0.747 5.274 4.527 -0.000 0.000 0.309 95 F C -0.396 175.468 175.800 0.107 0.000 1.117 95 F CA -1.052 57.007 58.000 0.099 0.000 0.951 95 F CB 1.158 40.192 39.000 0.058 0.000 1.323 95 F HN 0.237 nan 8.300 nan 0.000 0.451 96 T N 2.082 116.703 114.554 0.112 0.000 2.856 96 T HA 0.730 5.079 4.350 -0.002 0.000 0.292 96 T C -0.228 174.499 174.700 0.045 0.000 0.980 96 T CA 0.038 62.144 62.100 0.010 0.000 1.091 96 T CB 1.007 69.906 68.868 0.052 0.000 0.936 96 T HN 0.945 nan 8.240 nan 0.000 0.503 97 A N 3.260 126.021 122.820 -0.098 0.000 2.374 97 A HA 0.675 4.994 4.320 -0.002 0.000 0.317 97 A C 0.557 178.064 177.584 -0.128 0.000 1.094 97 A CA -0.893 51.027 52.037 -0.195 0.000 0.765 97 A CB 0.561 19.114 19.000 -0.745 0.000 1.268 97 A HN 0.827 nan 8.150 nan 0.000 0.438 98 N N 0.768 119.508 118.700 0.067 0.000 2.708 98 N HA -0.210 4.528 4.740 -0.002 0.000 0.251 98 N C 0.375 175.893 175.510 0.014 0.000 1.123 98 N CA 1.400 54.469 53.050 0.031 0.000 0.739 98 N CB -0.844 37.567 38.487 -0.127 0.000 1.113 98 N HN 0.940 nan 8.380 nan 0.000 0.561 99 D N 0.036 120.457 120.400 0.036 0.000 2.350 99 D HA -0.064 4.574 4.640 -0.002 0.000 0.216 99 D C 0.850 177.165 176.300 0.025 0.000 0.968 99 D CA 1.316 55.328 54.000 0.020 0.000 0.894 99 D CB -0.264 40.552 40.800 0.027 0.000 0.909 99 D HN 0.415 nan 8.370 nan 0.000 0.520 100 S N -1.360 114.363 115.700 0.037 0.000 2.740 100 S HA 0.571 5.040 4.470 -0.002 0.000 0.244 100 S C 0.483 175.099 174.600 0.026 0.000 1.101 100 S CA -0.180 58.037 58.200 0.028 0.000 1.123 100 S CB 0.237 63.456 63.200 0.032 0.000 1.012 100 S HN 0.657 nan 8.310 nan 0.000 0.491 101 G N 2.170 110.984 108.800 0.024 0.000 2.619 101 G HA2 0.039 3.998 3.960 -0.002 0.000 0.686 101 G HA3 0.039 3.998 3.960 -0.002 0.000 0.686 101 G C -3.365 171.556 174.900 0.035 0.000 1.256 101 G CA -0.726 44.388 45.100 0.023 0.000 0.826 101 G HN 0.335 nan 8.290 nan 0.000 0.619 102 P HA 0.349 nan 4.420 nan 0.000 0.267 102 P C -0.395 176.939 177.300 0.058 0.000 1.205 102 P CA 0.190 63.330 63.100 0.067 0.000 0.765 102 P CB 0.868 32.612 31.700 0.073 0.000 0.828 103 R N 2.623 123.176 120.500 0.089 0.000 2.888 103 R HA 0.516 4.854 4.340 -0.002 0.000 0.264 103 R C 0.170 176.428 176.300 -0.070 0.000 1.045 103 R CA -1.066 54.977 56.100 -0.095 0.000 0.962 103 R CB 1.487 31.572 30.300 -0.359 0.000 1.210 103 R HN 0.454 nan 8.270 nan 0.000 0.479 104 R N 1.432 121.807 120.500 -0.207 0.000 2.294 104 R HA 0.379 4.718 4.340 -0.002 0.000 0.319 104 R C -0.817 175.329 176.300 -0.257 0.000 0.984 104 R CA -0.495 55.558 56.100 -0.079 0.000 0.861 104 R CB 0.647 30.918 30.300 -0.048 0.000 1.104 104 R HN 0.486 nan 8.270 nan 0.000 0.451 105 Y N 0.206 120.538 120.300 0.054 0.000 2.341 105 Y HA 0.298 4.847 4.550 -0.002 0.000 0.338 105 Y C 0.401 176.251 175.900 -0.083 0.000 0.965 105 Y CA -0.504 57.590 58.100 -0.010 0.000 1.108 105 Y CB 2.225 40.707 38.460 0.035 0.000 1.180 105 Y HN 0.318 nan 8.280 nan 0.000 0.458 106 T N 5.489 120.053 114.554 0.015 0.000 2.788 106 T HA 0.452 4.801 4.350 -0.002 0.000 0.296 106 T C -0.444 174.214 174.700 -0.070 0.000 1.009 106 T CA -0.485 61.589 62.100 -0.044 0.000 0.949 106 T CB 0.158 68.995 68.868 -0.053 0.000 0.946 106 T HN 0.265 nan 8.240 nan 0.000 0.453 107 I N 3.653 124.163 120.570 -0.099 0.000 2.307 107 I HA 0.542 4.711 4.170 -0.002 0.000 0.289 107 I C 0.465 176.525 176.117 -0.095 0.000 1.021 107 I CA -0.916 60.311 61.300 -0.121 0.000 1.224 107 I CB 0.456 38.367 38.000 -0.148 0.000 1.376 107 I HN 0.614 nan 8.210 nan 0.000 0.470 108 A N 5.701 128.478 122.820 -0.071 0.000 2.337 108 A HA 0.929 5.248 4.320 -0.002 0.000 0.329 108 A C -0.392 177.171 177.584 -0.034 0.000 1.146 108 A CA -0.507 51.497 52.037 -0.056 0.000 0.800 108 A CB 1.457 20.432 19.000 -0.041 0.000 1.220 108 A HN 0.794 nan 8.150 nan 0.000 0.472 109 A N 1.488 124.284 122.820 -0.040 0.000 2.398 109 A HA 0.660 4.978 4.320 -0.002 0.000 0.301 109 A C -1.360 176.226 177.584 0.003 0.000 1.041 109 A CA -0.411 51.620 52.037 -0.011 0.000 0.711 109 A CB 1.173 20.134 19.000 -0.065 0.000 1.240 109 A HN 1.518 nan 8.150 nan 0.000 0.420 110 L N 3.246 124.509 121.223 0.066 0.000 2.305 110 L HA 0.707 5.046 4.340 -0.002 0.000 0.284 110 L C -1.167 175.803 176.870 0.167 0.000 1.013 110 L CA -0.256 54.636 54.840 0.087 0.000 0.819 110 L CB 0.911 43.022 42.059 0.088 0.000 1.227 110 L HN 0.615 nan 8.230 nan 0.000 0.417 111 L N 4.248 125.588 121.223 0.196 0.000 2.317 111 L HA 0.721 5.060 4.340 -0.002 0.000 0.281 111 L C 0.005 177.228 176.870 0.588 0.000 1.024 111 L CA -0.391 54.681 54.840 0.387 0.000 0.810 111 L CB 1.737 43.996 42.059 0.333 0.000 1.240 111 L HN 0.602 nan 8.230 nan 0.000 0.427 112 S N 1.401 117.414 115.700 0.522 0.000 2.595 112 S HA 0.442 4.910 4.470 -0.002 0.000 0.281 112 S C -2.095 172.446 174.600 -0.099 0.000 1.117 112 S CA -0.913 57.425 58.200 0.230 0.000 0.873 112 S CB 2.461 65.747 63.200 0.143 0.000 1.108 112 S HN 0.348 nan 8.310 nan 0.000 0.477 113 P HA -0.062 nan 4.420 nan 0.000 0.215 113 P C 0.074 177.247 177.300 -0.212 0.000 1.153 113 P CA 1.432 64.082 63.100 -0.750 0.000 0.853 113 P CB 0.067 31.463 31.700 -0.505 0.000 0.788 114 Y N -2.092 118.165 120.300 -0.071 0.000 2.584 114 Y HA 0.459 5.007 4.550 -0.002 0.000 0.254 114 Y C 0.715 176.697 175.900 0.136 0.000 1.177 114 Y CA -0.104 58.005 58.100 0.015 0.000 1.216 114 Y CB 0.548 38.922 38.460 -0.144 0.000 1.172 114 Y HN -0.167 nan 8.280 nan 0.000 0.529 115 S N 0.033 115.922 115.700 0.315 0.000 2.547 115 S HA 0.666 5.135 4.470 -0.002 0.000 0.270 115 S C -1.946 172.804 174.600 0.250 0.000 1.150 115 S CA -0.506 57.828 58.200 0.224 0.000 0.850 115 S CB 0.932 64.195 63.200 0.104 0.000 1.118 115 S HN 0.176 nan 8.310 nan 0.000 0.461 116 Y N -0.431 119.900 120.300 0.050 0.000 2.581 116 Y HA 0.835 5.383 4.550 -0.003 0.000 0.337 116 Y C -1.056 174.850 175.900 0.010 0.000 1.108 116 Y CA -0.874 57.243 58.100 0.028 0.000 1.033 116 Y CB 1.026 39.471 38.460 -0.026 0.000 1.318 116 Y HN 0.450 nan 8.280 nan 0.000 0.459 117 S N 1.430 117.268 115.700 0.231 0.000 2.526 117 S HA 0.743 5.211 4.470 -0.002 0.000 0.293 117 S C -1.115 173.593 174.600 0.179 0.000 1.092 117 S CA -0.768 57.508 58.200 0.128 0.000 0.980 117 S CB 1.921 65.162 63.200 0.069 0.000 1.048 117 S HN 0.849 nan 8.310 nan 0.000 0.483 118 T N 1.873 116.512 114.554 0.141 0.000 2.916 118 T HA 0.711 5.059 4.350 -0.002 0.000 0.298 118 T C -1.162 173.566 174.700 0.046 0.000 1.031 118 T CA -0.220 61.940 62.100 0.099 0.000 0.993 118 T CB 1.278 70.223 68.868 0.128 0.000 1.045 118 T HN 0.542 nan 8.240 nan 0.000 0.454 119 T N 2.733 117.294 114.554 0.012 0.000 2.903 119 T HA 0.812 5.161 4.350 -0.002 0.000 0.299 119 T C -0.994 173.685 174.700 -0.035 0.000 1.093 119 T CA -0.673 61.425 62.100 -0.005 0.000 1.002 119 T CB 1.676 70.544 68.868 -0.001 0.000 1.127 119 T HN 0.889 nan 8.240 nan 0.000 0.488 120 A N 1.480 124.276 122.820 -0.040 0.000 2.342 120 A HA 0.807 5.125 4.320 -0.002 0.000 0.323 120 A C -0.955 176.605 177.584 -0.040 0.000 1.125 120 A CA -0.638 51.362 52.037 -0.062 0.000 0.785 120 A CB 1.125 20.074 19.000 -0.084 0.000 1.221 120 A HN 0.646 nan 8.150 nan 0.000 0.463 121 V N 3.024 122.910 119.914 -0.046 0.000 2.407 121 V HA 0.392 4.511 4.120 -0.002 0.000 0.291 121 V C -0.520 175.523 176.094 -0.084 0.000 1.018 121 V CA -0.465 61.805 62.300 -0.051 0.000 0.842 121 V CB 1.395 33.191 31.823 -0.045 0.000 0.996 121 V HN 0.640 nan 8.190 nan 0.000 0.426 122 V N 4.353 124.200 119.914 -0.111 0.000 2.370 122 V HA 0.503 4.621 4.120 -0.002 0.000 0.283 122 V C 0.343 176.326 176.094 -0.186 0.000 1.023 122 V CA -0.166 61.996 62.300 -0.230 0.000 0.857 122 V CB 1.805 33.492 31.823 -0.227 0.000 0.985 122 V HN 0.903 nan 8.190 nan 0.000 0.443 123 T N 4.813 119.242 114.554 -0.209 0.000 2.918 123 T HA 0.382 4.730 4.350 -0.002 0.000 0.286 123 T C -0.072 174.549 174.700 -0.132 0.000 1.026 123 T CA -0.413 61.609 62.100 -0.130 0.000 1.031 123 T CB 1.604 70.419 68.868 -0.088 0.000 1.046 123 T HN 0.760 nan 8.240 nan 0.000 0.479 124 N N 0.000 118.652 118.700 -0.080 0.000 1.763 124 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 124 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 124 N CB 0.000 38.463 38.487 -0.041 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667