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 1dvq_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 0.000 175.008 174.990 0.030 0.000 1.270 10 C CA 0.000 59.039 59.018 0.035 0.000 1.963 10 C CB 0.000 27.784 27.740 0.073 0.000 2.134 11 P HA 0.133 nan 4.420 nan 0.000 0.235 11 P C -0.050 177.251 177.300 0.001 0.000 1.177 11 P CA 0.469 63.618 63.100 0.082 0.000 0.785 11 P CB 0.547 32.368 31.700 0.202 0.000 0.885 12 L N 0.226 121.344 121.223 -0.176 0.000 2.441 12 L HA 0.578 4.916 4.340 -0.002 0.000 0.270 12 L C -1.075 175.704 176.870 -0.152 0.000 0.973 12 L CA -0.707 53.999 54.840 -0.222 0.000 0.842 12 L CB 1.840 43.567 42.059 -0.553 0.000 1.239 12 L HN -0.207 nan 8.230 nan 0.000 0.406 13 M N 5.090 124.621 119.600 -0.116 0.000 2.457 13 M HA 0.660 5.138 4.480 -0.002 0.000 0.300 13 M C -1.839 174.356 176.300 -0.174 0.000 1.141 13 M CA -0.604 54.582 55.300 -0.190 0.000 0.901 13 M CB 2.328 34.814 32.600 -0.191 0.000 1.687 13 M HN 0.358 nan 8.290 nan 0.000 0.449 14 V N 3.861 123.643 119.914 -0.219 0.000 2.656 14 V HA 0.577 4.695 4.120 -0.002 0.000 0.307 14 V C -0.708 175.277 176.094 -0.182 0.000 1.051 14 V CA -0.854 61.346 62.300 -0.166 0.000 0.893 14 V CB 2.235 33.974 31.823 -0.140 0.000 0.999 14 V HN 0.831 nan 8.190 nan 0.000 0.426 15 K N 3.126 123.444 120.400 -0.137 0.000 2.443 15 K HA 0.810 5.129 4.320 -0.002 0.000 0.252 15 K C -1.919 174.615 176.600 -0.109 0.000 0.933 15 K CA -0.468 55.746 56.287 -0.120 0.000 0.792 15 K CB 2.246 34.691 32.500 -0.091 0.000 1.185 15 K HN 0.490 nan 8.250 nan 0.000 0.425 16 V N 5.477 125.315 119.914 -0.127 0.000 2.588 16 V HA 0.492 4.611 4.120 -0.002 0.000 0.304 16 V C -0.529 175.480 176.094 -0.142 0.000 1.042 16 V CA -0.895 61.314 62.300 -0.152 0.000 0.877 16 V CB 1.523 33.206 31.823 -0.234 0.000 0.996 16 V HN 0.698 nan 8.190 nan 0.000 0.425 17 L N 2.933 124.097 121.223 -0.099 0.000 2.333 17 L HA 0.655 4.994 4.340 -0.002 0.000 0.269 17 L C -0.713 176.139 176.870 -0.029 0.000 1.010 17 L CA -0.601 54.207 54.840 -0.054 0.000 0.818 17 L CB 2.244 44.301 42.059 -0.003 0.000 1.306 17 L HN 0.566 nan 8.230 nan 0.000 0.430 18 D N 1.072 121.486 120.400 0.023 0.000 2.392 18 D HA 0.353 4.992 4.640 -0.002 0.000 0.228 18 D C 0.335 176.753 176.300 0.197 0.000 1.074 18 D CA -0.307 53.775 54.000 0.137 0.000 0.838 18 D CB 2.238 43.134 40.800 0.160 0.000 1.067 18 D HN 0.613 nan 8.370 nan 0.000 0.511 19 A N 3.308 126.286 122.820 0.263 0.000 2.208 19 A HA 0.047 4.366 4.320 -0.002 0.000 0.209 19 A C 1.817 179.524 177.584 0.206 0.000 1.161 19 A CA 0.377 52.535 52.037 0.203 0.000 0.782 19 A CB 0.210 19.322 19.000 0.186 0.000 0.816 19 A HN 0.479 nan 8.150 nan 0.000 0.477 20 V N -0.639 119.454 119.914 0.298 0.000 2.599 20 V HA -0.059 4.060 4.120 -0.002 0.000 0.245 20 V C 2.301 178.508 176.094 0.188 0.000 1.046 20 V CA 1.694 64.138 62.300 0.240 0.000 1.065 20 V CB -0.478 31.538 31.823 0.322 0.000 0.703 20 V HN 0.525 nan 8.190 nan 0.000 0.464 21 R N 0.054 120.676 120.500 0.203 0.000 2.308 21 R HA 0.342 4.681 4.340 -0.002 0.000 0.202 21 R C 1.357 177.720 176.300 0.104 0.000 0.898 21 R CA 0.634 56.818 56.100 0.140 0.000 1.046 21 R CB 0.421 30.805 30.300 0.140 0.000 1.026 21 R HN 0.485 nan 8.270 nan 0.000 0.512 22 G N 1.763 110.628 108.800 0.108 0.000 2.298 22 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.287 22 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.287 22 G C -0.180 174.757 174.900 0.063 0.000 1.075 22 G CA 0.472 45.618 45.100 0.077 0.000 0.960 22 G HN 0.443 nan 8.290 nan 0.000 0.502 23 S N -1.435 114.306 115.700 0.068 0.000 2.625 23 S HA 0.891 5.359 4.470 -0.002 0.000 0.271 23 S C -3.058 171.560 174.600 0.030 0.000 1.161 23 S CA -1.077 57.152 58.200 0.047 0.000 0.820 23 S CB 3.145 66.377 63.200 0.054 0.000 1.137 23 S HN 0.290 nan 8.310 nan 0.000 0.470 24 P HA 0.361 nan 4.420 nan 0.000 0.274 24 P C -0.850 176.419 177.300 -0.051 0.000 1.231 24 P CA -0.170 62.913 63.100 -0.028 0.000 0.790 24 P CB 0.478 32.164 31.700 -0.024 0.000 0.951 25 A N 4.306 127.030 122.820 -0.161 0.000 2.343 25 A HA 0.400 4.719 4.320 -0.002 0.000 0.305 25 A C 0.505 177.951 177.584 -0.229 0.000 1.308 25 A CA -0.596 51.233 52.037 -0.345 0.000 0.949 25 A CB -0.865 17.661 19.000 -0.790 0.000 1.148 25 A HN 0.442 nan 8.150 nan 0.000 0.545 26 I N 2.070 122.614 120.570 -0.043 0.000 2.532 26 I HA 0.156 4.324 4.170 -0.002 0.000 0.292 26 I C 0.288 176.414 176.117 0.016 0.000 1.014 26 I CA -0.533 60.760 61.300 -0.011 0.000 1.340 26 I CB 0.647 38.663 38.000 0.026 0.000 1.422 26 I HN 0.724 nan 8.210 nan 0.000 0.528 27 N N 2.229 120.920 118.700 -0.015 0.000 2.735 27 N HA -0.137 4.601 4.740 -0.002 0.000 0.248 27 N C -0.786 174.718 175.510 -0.009 0.000 1.083 27 N CA 0.355 53.401 53.050 -0.005 0.000 0.703 27 N CB -1.125 37.375 38.487 0.022 0.000 1.005 27 N HN 0.267 nan 8.380 nan 0.000 0.550 28 V N 0.577 120.443 119.914 -0.079 0.000 2.461 28 V HA 0.530 4.649 4.120 -0.002 0.000 0.275 28 V C 1.037 177.081 176.094 -0.083 0.000 1.047 28 V CA -0.715 61.518 62.300 -0.110 0.000 0.955 28 V CB 1.501 33.157 31.823 -0.279 0.000 0.988 28 V HN 0.376 nan 8.190 nan 0.000 0.471 29 A N 5.468 128.268 122.820 -0.034 0.000 2.401 29 A HA 0.620 4.939 4.320 -0.002 0.000 0.259 29 A C -0.370 177.197 177.584 -0.029 0.000 1.103 29 A CA -0.180 51.840 52.037 -0.029 0.000 0.789 29 A CB 0.438 19.477 19.000 0.066 0.000 1.035 29 A HN 0.703 nan 8.150 nan 0.000 0.491 30 V N 3.813 123.654 119.914 -0.121 0.000 2.531 30 V HA 0.390 4.509 4.120 -0.002 0.000 0.301 30 V C -0.978 174.975 176.094 -0.234 0.000 1.034 30 V CA -0.512 61.728 62.300 -0.100 0.000 0.865 30 V CB 1.648 33.398 31.823 -0.121 0.000 0.995 30 V HN 0.995 nan 8.190 nan 0.000 0.424 31 H N 2.028 121.027 119.070 -0.118 0.000 2.529 31 H HA 0.736 5.291 4.556 -0.003 0.000 0.348 31 H C -0.644 174.510 175.328 -0.291 0.000 1.079 31 H CA -0.497 55.408 56.048 -0.239 0.000 1.198 31 H CB 2.072 31.703 29.762 -0.218 0.000 1.521 31 H HN 0.443 nan 8.280 nan 0.000 0.514 32 V N 4.395 124.133 119.914 -0.292 0.000 2.513 32 V HA 0.436 4.554 4.120 -0.002 0.000 0.299 32 V C -0.715 175.195 176.094 -0.308 0.000 1.035 32 V CA -0.670 61.561 62.300 -0.114 0.000 0.889 32 V CB 0.882 32.780 31.823 0.126 0.000 0.988 32 V HN 0.543 nan 8.190 nan 0.000 0.440 33 F N 2.587 122.620 119.950 0.139 0.000 2.577 33 F HA 0.738 5.262 4.527 -0.004 0.000 0.318 33 F C 0.106 176.009 175.800 0.171 0.000 1.065 33 F CA -0.815 57.291 58.000 0.178 0.000 0.929 33 F CB 2.015 41.051 39.000 0.060 0.000 1.237 33 F HN 0.315 nan 8.300 nan 0.000 0.468 34 R N 1.754 122.455 120.500 0.335 0.000 2.534 34 R HA 0.392 4.730 4.340 -0.002 0.000 0.301 34 R C -1.048 175.270 176.300 0.030 0.000 0.961 34 R CA -0.877 55.143 56.100 -0.132 0.000 0.871 34 R CB 1.509 31.547 30.300 -0.436 0.000 1.170 34 R HN 0.693 nan 8.270 nan 0.000 0.446 35 K N 2.743 123.001 120.400 -0.237 0.000 2.383 35 K HA 0.238 4.556 4.320 -0.002 0.000 0.286 35 K C -0.495 175.903 176.600 -0.337 0.000 1.051 35 K CA -0.035 55.924 56.287 -0.548 0.000 0.974 35 K CB 1.004 32.987 32.500 -0.862 0.000 0.968 35 K HN 0.668 nan 8.250 nan 0.000 0.475 36 A N 3.287 125.954 122.820 -0.254 0.000 2.246 36 A HA 0.460 4.779 4.320 -0.002 0.000 0.291 36 A C 1.189 178.670 177.584 -0.173 0.000 1.103 36 A CA 0.348 52.290 52.037 -0.159 0.000 0.844 36 A CB 0.469 19.418 19.000 -0.086 0.000 1.136 36 A HN 0.907 nan 8.150 nan 0.000 0.500 37 A N 0.298 123.048 122.820 -0.118 0.000 1.917 37 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 37 A C 1.345 178.861 177.584 -0.114 0.000 1.182 37 A CA 2.073 54.046 52.037 -0.106 0.000 0.633 37 A CB -0.731 18.226 19.000 -0.071 0.000 0.819 37 A HN 0.883 nan 8.150 nan 0.000 0.448 38 D N -0.908 119.428 120.400 -0.106 0.000 2.400 38 D HA 0.009 4.648 4.640 -0.002 0.000 0.243 38 D C -0.666 175.549 176.300 -0.142 0.000 1.184 38 D CA 0.544 54.483 54.000 -0.102 0.000 0.853 38 D CB -0.672 40.084 40.800 -0.073 0.000 0.944 38 D HN 0.416 nan 8.370 nan 0.000 0.501 39 D N -0.260 120.019 120.400 -0.201 0.000 2.837 39 D HA -0.136 4.502 4.640 -0.002 0.000 0.230 39 D C -0.594 175.498 176.300 -0.347 0.000 1.152 39 D CA 0.923 54.749 54.000 -0.289 0.000 0.736 39 D CB -1.630 39.041 40.800 -0.215 0.000 1.084 39 D HN 0.307 nan 8.370 nan 0.000 0.429 40 T N -0.303 114.070 114.554 -0.302 0.000 2.888 40 T HA 0.403 4.752 4.350 -0.002 0.000 0.284 40 T C 0.072 174.623 174.700 -0.248 0.000 1.017 40 T CA -0.457 61.505 62.100 -0.231 0.000 1.022 40 T CB 1.016 69.832 68.868 -0.087 0.000 1.013 40 T HN 0.051 nan 8.240 nan 0.000 0.465 41 W N 3.540 124.802 121.300 -0.063 0.000 2.416 41 W HA 0.336 4.996 4.660 0.001 0.000 0.318 41 W C 0.742 177.314 176.519 0.089 0.000 1.150 41 W CA -0.778 56.542 57.345 -0.042 0.000 1.392 41 W CB 0.290 29.619 29.460 -0.219 0.000 1.311 41 W HN 0.637 nan 8.180 nan 0.000 0.436 42 E N 4.215 124.651 120.200 0.393 0.000 2.191 42 E HA 0.472 4.821 4.350 -0.002 0.000 0.278 42 E C -2.518 174.361 176.600 0.466 0.000 0.972 42 E CA -2.615 53.997 56.400 0.353 0.000 0.804 42 E CB 1.323 31.140 29.700 0.195 0.000 1.110 42 E HN 0.046 nan 8.360 nan 0.000 0.394 43 P HA -0.084 nan 4.420 nan 0.000 0.264 43 P C -1.178 176.211 177.300 0.149 0.000 1.183 43 P CA 0.279 63.456 63.100 0.130 0.000 0.763 43 P CB 0.199 31.956 31.700 0.095 0.000 0.807 44 F N 3.231 123.117 119.950 -0.107 0.000 2.581 44 F HA 0.590 5.114 4.527 -0.005 0.000 0.278 44 F C 0.104 175.875 175.800 -0.049 0.000 1.000 44 F CA 0.595 58.593 58.000 -0.003 0.000 1.230 44 F CB 0.446 39.515 39.000 0.115 0.000 1.008 44 F HN 0.390 nan 8.300 nan 0.000 0.695 45 A N -0.277 122.467 122.820 -0.127 0.000 2.567 45 A HA 0.638 4.956 4.320 -0.002 0.000 0.291 45 A C -1.137 176.315 177.584 -0.220 0.000 1.048 45 A CA 0.057 51.959 52.037 -0.225 0.000 0.661 45 A CB 0.484 19.346 19.000 -0.231 0.000 1.288 45 A HN 0.587 nan 8.150 nan 0.000 0.424 46 S N -0.670 114.881 115.700 -0.248 0.000 2.588 46 S HA 0.979 5.447 4.470 -0.002 0.000 0.269 46 S C -0.225 174.210 174.600 -0.275 0.000 1.157 46 S CA 0.086 58.077 58.200 -0.349 0.000 0.824 46 S CB 1.158 64.028 63.200 -0.549 0.000 1.126 46 S HN 2.726 nan 8.310 nan 0.000 0.464 47 G N 0.375 109.001 108.800 -0.291 0.000 2.428 47 G HA2 0.569 4.528 3.960 -0.002 0.000 0.304 47 G HA3 0.569 4.528 3.960 -0.002 0.000 0.304 47 G C -2.329 172.468 174.900 -0.172 0.000 1.303 47 G CA -0.881 44.103 45.100 -0.193 0.000 0.825 47 G HN 0.736 nan 8.290 nan 0.000 0.484 48 K N 0.270 120.600 120.400 -0.117 0.000 2.371 48 K HA 0.620 4.938 4.320 -0.002 0.000 0.251 48 K C 0.053 176.603 176.600 -0.082 0.000 0.934 48 K CA -0.636 55.594 56.287 -0.093 0.000 0.798 48 K CB 2.090 34.551 32.500 -0.065 0.000 1.204 48 K HN 0.807 nan 8.250 nan 0.000 0.427 49 T N -0.744 113.756 114.554 -0.090 0.000 2.926 49 T HA 0.114 4.463 4.350 -0.002 0.000 0.307 49 T C 0.762 175.431 174.700 -0.052 0.000 1.059 49 T CA -0.672 61.377 62.100 -0.085 0.000 1.122 49 T CB 0.903 69.699 68.868 -0.120 0.000 0.972 49 T HN 0.562 nan 8.240 nan 0.000 0.545 50 S N 1.768 117.450 115.700 -0.029 0.000 2.632 50 S HA 0.246 4.715 4.470 -0.002 0.000 0.267 50 S C 1.173 175.766 174.600 -0.012 0.000 1.193 50 S CA -0.880 57.314 58.200 -0.010 0.000 1.003 50 S CB 0.354 63.564 63.200 0.016 0.000 1.073 50 S HN 0.735 nan 8.310 nan 0.000 0.553 51 E N 0.955 121.154 120.200 -0.003 0.000 2.265 51 E HA -0.088 4.260 4.350 -0.002 0.000 0.196 51 E C 1.944 178.543 176.600 -0.001 0.000 0.996 51 E CA 1.415 57.814 56.400 -0.001 0.000 0.832 51 E CB -0.567 29.134 29.700 0.001 0.000 0.756 51 E HN 0.759 nan 8.360 nan 0.000 0.491 52 S N -1.014 114.688 115.700 0.003 0.000 2.575 52 S HA 0.279 4.747 4.470 -0.002 0.000 0.215 52 S C 1.506 176.100 174.600 -0.010 0.000 0.966 52 S CA 0.418 58.621 58.200 0.006 0.000 0.911 52 S CB 0.356 63.570 63.200 0.025 0.000 0.780 52 S HN 0.273 nan 8.310 nan 0.000 0.514 53 G N 0.734 109.516 108.800 -0.031 0.000 2.148 53 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.254 53 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.254 53 G C -0.282 174.569 174.900 -0.081 0.000 0.981 53 G CA 0.313 45.370 45.100 -0.071 0.000 0.670 53 G HN 0.630 nan 8.290 nan 0.000 0.528 54 E N -1.019 119.151 120.200 -0.049 0.000 2.222 54 E HA 0.720 5.069 4.350 -0.002 0.000 0.267 54 E C -0.875 175.658 176.600 -0.112 0.000 0.963 54 E CA -1.111 55.230 56.400 -0.098 0.000 0.837 54 E CB 2.209 31.901 29.700 -0.013 0.000 1.183 54 E HN 0.195 nan 8.360 nan 0.000 0.403 55 L N 2.359 123.429 121.223 -0.255 0.000 2.406 55 L HA 0.365 4.704 4.340 -0.002 0.000 0.270 55 L C -1.577 175.105 176.870 -0.313 0.000 0.982 55 L CA -0.236 54.492 54.840 -0.188 0.000 0.843 55 L CB 0.677 42.640 42.059 -0.160 0.000 1.225 55 L HN 0.559 nan 8.230 nan 0.000 0.412 56 H N 2.535 121.564 119.070 -0.068 0.000 2.693 56 H HA 0.747 5.302 4.556 -0.003 0.000 0.348 56 H C 0.834 176.118 175.328 -0.073 0.000 1.222 56 H CA -0.209 55.799 56.048 -0.066 0.000 1.270 56 H CB 1.555 31.285 29.762 -0.053 0.000 1.798 56 H HN 0.737 nan 8.280 nan 0.000 0.592 57 G N 0.216 109.058 108.800 0.070 0.000 2.225 57 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.267 57 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.267 57 G C 0.781 175.648 174.900 -0.056 0.000 1.024 57 G CA 0.694 45.793 45.100 -0.002 0.000 0.784 57 G HN 0.513 nan 8.290 nan 0.000 0.507 58 L N -1.311 119.862 121.223 -0.083 0.000 2.093 58 L HA 0.175 4.514 4.340 -0.002 0.000 0.208 58 L C 1.752 178.538 176.870 -0.140 0.000 1.085 58 L CA 1.975 56.744 54.840 -0.118 0.000 0.755 58 L CB -0.012 41.975 42.059 -0.121 0.000 0.904 58 L HN 0.503 nan 8.230 nan 0.000 0.435 59 T N -2.339 112.145 114.554 -0.118 0.000 2.671 59 T HA 0.397 4.746 4.350 -0.002 0.000 0.300 59 T C -0.898 173.784 174.700 -0.031 0.000 1.238 59 T CA -0.239 61.806 62.100 -0.093 0.000 1.020 59 T CB 1.637 70.503 68.868 -0.004 0.000 1.503 59 T HN 0.148 nan 8.240 nan 0.000 0.497 60 T N -0.934 113.642 114.554 0.037 0.000 2.942 60 T HA 0.478 4.826 4.350 -0.002 0.000 0.289 60 T C 1.189 175.985 174.700 0.160 0.000 1.044 60 T CA -0.222 61.920 62.100 0.070 0.000 1.023 60 T CB 1.634 70.533 68.868 0.053 0.000 1.123 60 T HN 0.798 nan 8.240 nan 0.000 0.512 61 E N 0.345 120.636 120.200 0.152 0.000 2.204 61 E HA -0.213 4.136 4.350 -0.002 0.000 0.195 61 E C 1.555 178.269 176.600 0.190 0.000 0.990 61 E CA 1.135 57.657 56.400 0.204 0.000 0.821 61 E CB -0.136 29.653 29.700 0.147 0.000 0.750 61 E HN 0.703 nan 8.360 nan 0.000 0.477 62 E N 1.486 121.772 120.200 0.142 0.000 2.072 62 E HA -0.229 4.120 4.350 -0.002 0.000 0.191 62 E C 2.134 178.831 176.600 0.161 0.000 0.985 62 E CA 1.687 58.160 56.400 0.122 0.000 0.801 62 E CB -0.049 29.701 29.700 0.084 0.000 0.750 62 E HN 0.476 nan 8.360 nan 0.000 0.452 63 Q N -1.111 118.811 119.800 0.202 0.000 2.212 63 Q HA -0.063 4.276 4.340 -0.002 0.000 0.199 63 Q C 0.065 176.364 176.000 0.497 0.000 0.950 63 Q CA 0.203 56.173 55.803 0.277 0.000 0.863 63 Q CB -0.066 28.784 28.738 0.187 0.000 0.944 63 Q HN 0.254 nan 8.270 nan 0.000 0.465 64 F N 3.789 123.908 119.950 0.282 0.000 2.652 64 F HA 0.192 4.717 4.527 -0.002 0.000 0.352 64 F C -0.103 175.779 175.800 0.137 0.000 1.259 64 F CA -1.247 56.889 58.000 0.227 0.000 1.249 64 F CB -0.391 38.682 39.000 0.122 0.000 1.628 64 F HN -0.064 nan 8.300 nan 0.000 0.654 65 V N 1.031 121.011 119.914 0.110 0.000 3.295 65 V HA 0.397 4.516 4.120 -0.002 0.000 0.308 65 V C 0.416 176.441 176.094 -0.115 0.000 1.068 65 V CA -1.164 61.130 62.300 -0.010 0.000 1.062 65 V CB 0.581 32.438 31.823 0.057 0.000 1.162 65 V HN 0.435 nan 8.190 nan 0.000 0.456 66 E N 0.709 120.857 120.200 -0.087 0.000 2.437 66 E HA 0.485 4.834 4.350 -0.002 0.000 0.263 66 E C 0.304 176.863 176.600 -0.067 0.000 1.030 66 E CA 0.853 57.203 56.400 -0.084 0.000 0.934 66 E CB 0.573 30.242 29.700 -0.053 0.000 0.943 66 E HN 1.213 nan 8.360 nan 0.000 0.444 67 G N 1.370 110.132 108.800 -0.065 0.000 2.324 67 G HA2 0.208 4.166 3.960 -0.002 0.000 0.293 67 G HA3 0.208 4.166 3.960 -0.002 0.000 0.293 67 G C -1.404 173.370 174.900 -0.210 0.000 1.297 67 G CA -1.079 43.904 45.100 -0.195 0.000 0.853 67 G HN 0.386 nan 8.290 nan 0.000 0.535 68 I N 0.855 121.220 120.570 -0.342 0.000 2.321 68 I HA 0.473 4.641 4.170 -0.002 0.000 0.291 68 I C -0.848 175.079 176.117 -0.315 0.000 0.998 68 I CA -0.620 60.545 61.300 -0.225 0.000 1.227 68 I CB 1.217 39.132 38.000 -0.141 0.000 1.368 68 I HN 0.386 nan 8.210 nan 0.000 0.466 69 Y N 4.766 124.863 120.300 -0.338 0.000 2.509 69 Y HA 0.504 5.053 4.550 -0.002 0.000 0.341 69 Y C -0.040 175.701 175.900 -0.265 0.000 1.038 69 Y CA -0.960 56.961 58.100 -0.298 0.000 1.089 69 Y CB 1.832 39.921 38.460 -0.618 0.000 1.241 69 Y HN 0.385 nan 8.280 nan 0.000 0.468 70 K N 1.644 122.012 120.400 -0.053 0.000 2.463 70 K HA 0.694 5.013 4.320 -0.002 0.000 0.255 70 K C -2.098 174.525 176.600 0.039 0.000 0.942 70 K CA -0.548 55.611 56.287 -0.214 0.000 0.814 70 K CB 1.205 33.140 32.500 -0.942 0.000 1.122 70 K HN 0.521 nan 8.250 nan 0.000 0.425 71 V N 4.053 124.036 119.914 0.114 0.000 2.350 71 V HA 0.265 4.384 4.120 -0.002 0.000 0.276 71 V C -0.364 175.754 176.094 0.040 0.000 1.028 71 V CA -0.605 61.763 62.300 0.113 0.000 0.860 71 V CB 1.137 33.051 31.823 0.151 0.000 0.990 71 V HN 0.828 nan 8.190 nan 0.000 0.453 72 E N 5.031 125.256 120.200 0.041 0.000 2.133 72 E HA 0.553 4.902 4.350 -0.002 0.000 0.274 72 E C -1.168 175.417 176.600 -0.025 0.000 0.930 72 E CA -0.589 55.786 56.400 -0.043 0.000 0.770 72 E CB 1.286 30.947 29.700 -0.064 0.000 1.104 72 E HN 0.649 nan 8.360 nan 0.000 0.403 73 I N 3.846 124.377 120.570 -0.064 0.000 2.355 73 I HA 0.116 4.284 4.170 -0.002 0.000 0.288 73 I C -0.200 175.906 176.117 -0.018 0.000 0.999 73 I CA -0.735 60.527 61.300 -0.063 0.000 1.163 73 I CB 1.353 39.273 38.000 -0.134 0.000 1.316 73 I HN 0.500 nan 8.210 nan 0.000 0.454 74 D N 4.948 125.362 120.400 0.023 0.000 2.597 74 D HA -0.021 4.618 4.640 -0.002 0.000 0.228 74 D C 1.570 177.906 176.300 0.060 0.000 1.120 74 D CA 0.053 54.097 54.000 0.074 0.000 1.083 74 D CB 0.488 41.342 40.800 0.090 0.000 1.116 74 D HN 0.670 nan 8.370 nan 0.000 0.487 75 T N -0.347 114.248 114.554 0.067 0.000 2.867 75 T HA -0.194 4.154 4.350 -0.002 0.000 0.268 75 T C 1.832 176.670 174.700 0.229 0.000 1.057 75 T CA 0.903 63.059 62.100 0.094 0.000 1.136 75 T CB -0.055 68.906 68.868 0.155 0.000 0.874 75 T HN 0.283 nan 8.240 nan 0.000 0.466 76 K N 1.098 121.632 120.400 0.223 0.000 2.009 76 K HA -0.111 4.207 4.320 -0.002 0.000 0.210 76 K C 2.616 179.325 176.600 0.181 0.000 1.049 76 K CA 1.661 58.080 56.287 0.221 0.000 0.929 76 K CB -0.399 32.176 32.500 0.126 0.000 0.714 76 K HN 0.340 nan 8.250 nan 0.000 0.440 77 S N -0.010 115.767 115.700 0.128 0.000 2.370 77 S HA -0.190 4.278 4.470 -0.002 0.000 0.226 77 S C 1.609 176.255 174.600 0.078 0.000 1.033 77 S CA 1.397 59.652 58.200 0.092 0.000 1.011 77 S CB -0.519 62.728 63.200 0.078 0.000 0.852 77 S HN 0.428 nan 8.310 nan 0.000 0.457 78 Y N 0.811 121.065 120.300 -0.077 0.000 2.128 78 Y HA -0.216 4.332 4.550 -0.002 0.000 0.284 78 Y C 1.880 177.666 175.900 -0.190 0.000 1.154 78 Y CA 1.383 59.356 58.100 -0.212 0.000 1.149 78 Y CB -0.621 37.591 38.460 -0.414 0.000 0.976 78 Y HN 0.302 nan 8.280 nan 0.000 0.505 79 W N 0.696 121.986 121.300 -0.017 0.000 2.388 79 W HA -0.097 4.561 4.660 -0.002 0.000 0.294 79 W C 2.394 178.856 176.519 -0.095 0.000 1.212 79 W CA 1.055 58.343 57.345 -0.095 0.000 1.271 79 W CB -0.134 29.355 29.460 0.047 0.000 1.126 79 W HN -0.116 nan 8.180 nan 0.000 0.535 80 K N 0.134 120.636 120.400 0.172 0.000 2.147 80 K HA -0.100 4.218 4.320 -0.002 0.000 0.205 80 K C 2.114 178.731 176.600 0.028 0.000 1.049 80 K CA 1.282 57.625 56.287 0.093 0.000 0.936 80 K CB -0.472 32.073 32.500 0.074 0.000 0.722 80 K HN 0.094 nan 8.250 nan 0.000 0.446 81 A N 0.843 123.646 122.820 -0.029 0.000 2.216 81 A HA -0.032 4.287 4.320 -0.002 0.000 0.214 81 A C 1.668 179.201 177.584 -0.086 0.000 1.160 81 A CA 0.921 52.920 52.037 -0.063 0.000 0.725 81 A CB -0.238 18.706 19.000 -0.093 0.000 0.784 81 A HN 0.177 nan 8.150 nan 0.000 0.472 82 L N -1.787 119.387 121.223 -0.083 0.000 2.693 82 L HA 0.278 4.617 4.340 -0.002 0.000 0.235 82 L C 1.422 178.312 176.870 0.033 0.000 1.127 82 L CA 0.430 55.242 54.840 -0.047 0.000 0.914 82 L CB 0.184 42.198 42.059 -0.074 0.000 1.193 82 L HN 0.499 nan 8.230 nan 0.000 0.502 83 G N 1.378 110.203 108.800 0.042 0.000 2.147 83 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.244 83 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.244 83 G C 0.023 174.964 174.900 0.068 0.000 1.005 83 G CA 0.004 45.133 45.100 0.048 0.000 0.713 83 G HN 0.302 nan 8.290 nan 0.000 0.515 84 I N 1.214 121.849 120.570 0.108 0.000 2.530 84 I HA 0.460 4.629 4.170 -0.002 0.000 0.297 84 I C 0.655 176.820 176.117 0.081 0.000 1.011 84 I CA -0.723 60.630 61.300 0.089 0.000 1.107 84 I CB 2.137 40.191 38.000 0.091 0.000 1.285 84 I HN 0.253 nan 8.210 nan 0.000 0.436 85 S N 6.761 122.486 115.700 0.041 0.000 2.411 85 S HA 0.486 4.955 4.470 -0.002 0.000 0.294 85 S C -2.215 172.349 174.600 -0.060 0.000 1.115 85 S CA -1.135 57.080 58.200 0.026 0.000 1.071 85 S CB 0.440 63.667 63.200 0.045 0.000 0.967 85 S HN 0.381 nan 8.310 nan 0.000 0.488 86 P HA 0.292 nan 4.420 nan 0.000 0.281 86 P C 0.154 177.255 177.300 -0.333 0.000 1.264 86 P CA -0.745 62.212 63.100 -0.238 0.000 0.824 86 P CB 0.829 32.554 31.700 0.042 0.000 1.092 87 F N 0.897 120.416 119.950 -0.718 0.000 2.220 87 F HA 0.069 4.595 4.527 -0.002 0.000 0.290 87 F C 0.936 176.463 175.800 -0.455 0.000 1.080 87 F CA 0.803 58.356 58.000 -0.745 0.000 1.318 87 F CB -0.672 37.696 39.000 -1.054 0.000 1.063 87 F HN 0.296 nan 8.300 nan 0.000 0.498 88 H N 0.691 119.726 119.070 -0.057 0.000 2.562 88 H HA 0.145 4.700 4.556 -0.002 0.000 0.352 88 H C 1.223 176.476 175.328 -0.125 0.000 1.125 88 H CA -0.022 55.977 56.048 -0.083 0.000 1.379 88 H CB 0.609 30.485 29.762 0.191 0.000 1.464 88 H HN 0.082 nan 8.280 nan 0.000 0.563 89 E N 1.558 121.679 120.200 -0.131 0.000 2.107 89 E HA -0.061 4.287 4.350 -0.002 0.000 0.191 89 E C 0.319 176.864 176.600 -0.091 0.000 0.982 89 E CA 1.126 57.408 56.400 -0.196 0.000 0.809 89 E CB 0.165 29.625 29.700 -0.399 0.000 0.756 89 E HN 0.810 nan 8.360 nan 0.000 0.459 90 H N -3.574 115.538 119.070 0.069 0.000 2.935 90 H HA 0.603 5.158 4.556 -0.002 0.000 0.297 90 H C -1.389 173.883 175.328 -0.093 0.000 1.423 90 H CA -0.772 55.274 56.048 -0.003 0.000 1.161 90 H CB 0.755 30.504 29.762 -0.023 0.000 1.841 90 H HN -0.043 nan 8.280 nan 0.000 0.506 91 A N 1.123 123.900 122.820 -0.072 0.000 2.304 91 A HA 0.492 4.810 4.320 -0.002 0.000 0.323 91 A C -0.433 177.087 177.584 -0.108 0.000 1.195 91 A CA -0.629 51.133 52.037 -0.458 0.000 0.826 91 A CB 0.978 19.318 19.000 -1.099 0.000 1.184 91 A HN 0.618 nan 8.150 nan 0.000 0.496 92 E N 0.902 121.122 120.200 0.033 0.000 2.222 92 E HA 0.556 4.905 4.350 -0.002 0.000 0.267 92 E C -1.484 175.173 176.600 0.094 0.000 0.884 92 E CA -0.733 55.700 56.400 0.055 0.000 0.764 92 E CB 2.449 32.197 29.700 0.080 0.000 1.169 92 E HN 0.358 nan 8.360 nan 0.000 0.413 93 V N 3.210 123.178 119.914 0.089 0.000 2.443 93 V HA 0.293 4.412 4.120 -0.002 0.000 0.293 93 V C -0.643 175.601 176.094 0.251 0.000 1.021 93 V CA -0.782 61.618 62.300 0.167 0.000 0.848 93 V CB 1.664 33.572 31.823 0.143 0.000 0.998 93 V HN 0.400 nan 8.190 nan 0.000 0.424 94 V N 6.684 126.755 119.914 0.261 0.000 2.448 94 V HA 0.737 4.855 4.120 -0.002 0.000 0.295 94 V C -0.546 175.778 176.094 0.383 0.000 1.025 94 V CA -0.497 61.955 62.300 0.254 0.000 0.859 94 V CB 1.255 33.184 31.823 0.177 0.000 0.988 94 V HN 0.813 nan 8.190 nan 0.000 0.431 95 F N 1.109 121.138 119.950 0.132 0.000 2.668 95 F HA 0.762 5.289 4.527 -0.000 0.000 0.309 95 F C -0.381 175.488 175.800 0.114 0.000 1.117 95 F CA -1.030 57.034 58.000 0.106 0.000 0.951 95 F CB 1.203 40.244 39.000 0.068 0.000 1.323 95 F HN 0.232 nan 8.300 nan 0.000 0.451 96 T N 1.954 116.590 114.554 0.136 0.000 2.856 96 T HA 0.742 5.090 4.350 -0.002 0.000 0.292 96 T C -0.242 174.511 174.700 0.088 0.000 0.980 96 T CA 0.013 62.135 62.100 0.037 0.000 1.091 96 T CB 1.072 69.981 68.868 0.067 0.000 0.936 96 T HN 0.947 nan 8.240 nan 0.000 0.503 97 A N 3.075 125.865 122.820 -0.050 0.000 2.401 97 A HA 0.687 5.005 4.320 -0.002 0.000 0.310 97 A C 0.538 178.061 177.584 -0.102 0.000 1.075 97 A CA -0.901 51.052 52.037 -0.140 0.000 0.746 97 A CB 0.601 19.211 19.000 -0.650 0.000 1.277 97 A HN 0.819 nan 8.150 nan 0.000 0.425 98 N N 0.843 119.583 118.700 0.066 0.000 2.708 98 N HA -0.207 4.531 4.740 -0.002 0.000 0.251 98 N C 0.562 176.084 175.510 0.020 0.000 1.123 98 N CA 1.316 54.384 53.050 0.031 0.000 0.739 98 N CB -0.936 37.472 38.487 -0.131 0.000 1.113 98 N HN 0.934 nan 8.380 nan 0.000 0.561 99 D N -0.106 120.322 120.400 0.045 0.000 2.265 99 D HA -0.124 4.515 4.640 -0.002 0.000 0.208 99 D C 0.877 177.194 176.300 0.029 0.000 0.977 99 D CA 1.571 55.588 54.000 0.029 0.000 0.871 99 D CB -0.184 40.642 40.800 0.044 0.000 0.925 99 D HN 0.480 nan 8.370 nan 0.000 0.485 100 S N -0.805 114.919 115.700 0.041 0.000 2.617 100 S HA 0.536 5.004 4.470 -0.002 0.000 0.237 100 S C 0.413 175.030 174.600 0.028 0.000 1.142 100 S CA -0.094 58.124 58.200 0.030 0.000 1.167 100 S CB 0.569 63.788 63.200 0.031 0.000 1.068 100 S HN 0.644 nan 8.310 nan 0.000 0.470 101 G N 2.223 111.038 108.800 0.026 0.000 2.619 101 G HA2 0.027 3.986 3.960 -0.002 0.000 0.686 101 G HA3 0.027 3.986 3.960 -0.002 0.000 0.686 101 G C -3.324 171.599 174.900 0.039 0.000 1.256 101 G CA -0.723 44.392 45.100 0.026 0.000 0.826 101 G HN 0.380 nan 8.290 nan 0.000 0.619 102 P HA 0.355 nan 4.420 nan 0.000 0.268 102 P C -0.410 176.929 177.300 0.066 0.000 1.204 102 P CA 0.201 63.346 63.100 0.075 0.000 0.768 102 P CB 0.843 32.591 31.700 0.080 0.000 0.842 103 R N 2.476 123.035 120.500 0.100 0.000 2.836 103 R HA 0.500 4.838 4.340 -0.002 0.000 0.269 103 R C 0.070 176.336 176.300 -0.057 0.000 1.010 103 R CA -1.039 55.012 56.100 -0.082 0.000 0.930 103 R CB 1.579 31.682 30.300 -0.328 0.000 1.218 103 R HN 0.460 nan 8.270 nan 0.000 0.473 104 R N 1.478 121.866 120.500 -0.187 0.000 2.294 104 R HA 0.391 4.730 4.340 -0.002 0.000 0.319 104 R C -0.767 175.382 176.300 -0.252 0.000 0.984 104 R CA -0.520 55.541 56.100 -0.066 0.000 0.861 104 R CB 0.503 30.781 30.300 -0.037 0.000 1.104 104 R HN 0.485 nan 8.270 nan 0.000 0.451 105 Y N 0.141 120.470 120.300 0.049 0.000 2.341 105 Y HA 0.321 4.870 4.550 -0.002 0.000 0.338 105 Y C 0.390 176.242 175.900 -0.081 0.000 0.965 105 Y CA -0.505 57.584 58.100 -0.017 0.000 1.108 105 Y CB 2.215 40.685 38.460 0.017 0.000 1.180 105 Y HN 0.331 nan 8.280 nan 0.000 0.458 106 T N 5.404 119.969 114.554 0.018 0.000 2.791 106 T HA 0.470 4.818 4.350 -0.002 0.000 0.288 106 T C -0.481 174.183 174.700 -0.060 0.000 0.999 106 T CA -0.510 61.569 62.100 -0.036 0.000 0.952 106 T CB 0.264 69.104 68.868 -0.046 0.000 0.938 106 T HN 0.267 nan 8.240 nan 0.000 0.444 107 I N 3.521 124.041 120.570 -0.083 0.000 2.312 107 I HA 0.542 4.710 4.170 -0.002 0.000 0.290 107 I C 0.481 176.550 176.117 -0.079 0.000 1.008 107 I CA -0.911 60.330 61.300 -0.099 0.000 1.226 107 I CB 0.513 38.447 38.000 -0.109 0.000 1.371 107 I HN 0.625 nan 8.210 nan 0.000 0.468 108 A N 5.678 128.463 122.820 -0.059 0.000 2.324 108 A HA 0.920 5.239 4.320 -0.002 0.000 0.330 108 A C -0.316 177.253 177.584 -0.025 0.000 1.165 108 A CA -0.487 51.522 52.037 -0.046 0.000 0.813 108 A CB 1.377 20.358 19.000 -0.032 0.000 1.197 108 A HN 0.808 nan 8.150 nan 0.000 0.484 109 A N 1.400 124.202 122.820 -0.031 0.000 2.393 109 A HA 0.675 4.994 4.320 -0.002 0.000 0.306 109 A C -1.372 176.219 177.584 0.011 0.000 1.050 109 A CA -0.419 51.616 52.037 -0.003 0.000 0.724 109 A CB 1.237 20.202 19.000 -0.058 0.000 1.248 109 A HN 1.556 nan 8.150 nan 0.000 0.424 110 L N 3.134 124.402 121.223 0.076 0.000 2.319 110 L HA 0.689 5.027 4.340 -0.002 0.000 0.281 110 L C -1.281 175.696 176.870 0.179 0.000 1.005 110 L CA -0.249 54.649 54.840 0.097 0.000 0.828 110 L CB 0.944 43.060 42.059 0.094 0.000 1.227 110 L HN 0.611 nan 8.230 nan 0.000 0.415 111 L N 4.274 125.619 121.223 0.204 0.000 2.317 111 L HA 0.719 5.058 4.340 -0.002 0.000 0.281 111 L C 0.017 177.254 176.870 0.612 0.000 1.024 111 L CA -0.356 54.722 54.840 0.395 0.000 0.810 111 L CB 1.686 43.942 42.059 0.328 0.000 1.240 111 L HN 0.607 nan 8.230 nan 0.000 0.427 112 S N 1.718 117.746 115.700 0.547 0.000 2.595 112 S HA 0.441 4.909 4.470 -0.002 0.000 0.281 112 S C -2.064 172.501 174.600 -0.058 0.000 1.117 112 S CA -0.924 57.429 58.200 0.255 0.000 0.873 112 S CB 2.469 65.763 63.200 0.157 0.000 1.108 112 S HN 0.344 nan 8.310 nan 0.000 0.477 113 P HA -0.081 nan 4.420 nan 0.000 0.216 113 P C 0.064 177.241 177.300 -0.205 0.000 1.153 113 P CA 1.483 64.161 63.100 -0.704 0.000 0.858 113 P CB 0.058 31.473 31.700 -0.475 0.000 0.789 114 Y N -1.916 118.345 120.300 -0.066 0.000 2.636 114 Y HA 0.485 5.034 4.550 -0.002 0.000 0.260 114 Y C 0.698 176.674 175.900 0.127 0.000 1.177 114 Y CA -0.111 57.988 58.100 -0.002 0.000 1.209 114 Y CB 0.450 38.815 38.460 -0.158 0.000 1.166 114 Y HN -0.160 nan 8.280 nan 0.000 0.531 115 S N 0.083 115.991 115.700 0.347 0.000 2.567 115 S HA 0.656 5.125 4.470 -0.002 0.000 0.270 115 S C -1.989 172.777 174.600 0.277 0.000 1.152 115 S CA -0.535 57.817 58.200 0.252 0.000 0.835 115 S CB 0.878 64.147 63.200 0.116 0.000 1.115 115 S HN 0.199 nan 8.310 nan 0.000 0.459 116 Y N -0.129 120.209 120.300 0.063 0.000 2.592 116 Y HA 0.791 5.339 4.550 -0.003 0.000 0.334 116 Y C -0.936 174.972 175.900 0.015 0.000 1.136 116 Y CA -0.655 57.468 58.100 0.039 0.000 1.042 116 Y CB 0.869 39.325 38.460 -0.008 0.000 1.325 116 Y HN 0.761 nan 8.280 nan 0.000 0.457 117 S N 1.105 116.946 115.700 0.235 0.000 2.548 117 S HA 0.815 5.284 4.470 -0.002 0.000 0.286 117 S C -1.143 173.575 174.600 0.196 0.000 1.098 117 S CA -0.485 57.792 58.200 0.129 0.000 0.930 117 S CB 2.010 65.248 63.200 0.064 0.000 1.070 117 S HN 1.141 nan 8.310 nan 0.000 0.480 118 T N 1.389 116.034 114.554 0.152 0.000 2.893 118 T HA 0.737 5.085 4.350 -0.002 0.000 0.293 118 T C -1.144 173.586 174.700 0.051 0.000 1.027 118 T CA -0.199 61.965 62.100 0.108 0.000 0.988 118 T CB 1.594 70.543 68.868 0.134 0.000 1.043 118 T HN 0.808 nan 8.240 nan 0.000 0.461 119 T N 2.778 117.342 114.554 0.017 0.000 2.900 119 T HA 0.796 5.145 4.350 -0.002 0.000 0.295 119 T C -0.973 173.707 174.700 -0.033 0.000 1.044 119 T CA -0.697 61.402 62.100 -0.002 0.000 0.995 119 T CB 1.650 70.518 68.868 0.000 0.000 1.072 119 T HN 0.879 nan 8.240 nan 0.000 0.473 120 A N 1.800 124.595 122.820 -0.041 0.000 2.331 120 A HA 0.778 5.097 4.320 -0.002 0.000 0.320 120 A C -0.807 176.750 177.584 -0.045 0.000 1.138 120 A CA -0.640 51.356 52.037 -0.067 0.000 0.790 120 A CB 0.986 19.924 19.000 -0.104 0.000 1.206 120 A HN 0.661 nan 8.150 nan 0.000 0.470 121 V N 3.212 123.096 119.914 -0.051 0.000 2.384 121 V HA 0.439 4.558 4.120 -0.002 0.000 0.287 121 V C -0.443 175.595 176.094 -0.094 0.000 1.020 121 V CA -0.460 61.807 62.300 -0.056 0.000 0.850 121 V CB 1.387 33.182 31.823 -0.047 0.000 0.987 121 V HN 0.635 nan 8.190 nan 0.000 0.436 122 V N 4.824 124.664 119.914 -0.123 0.000 2.409 122 V HA 0.717 4.835 4.120 -0.002 0.000 0.291 122 V C 0.270 176.250 176.094 -0.191 0.000 1.020 122 V CA -0.264 61.888 62.300 -0.248 0.000 0.848 122 V CB 1.855 33.525 31.823 -0.254 0.000 0.990 122 V HN 1.031 nan 8.190 nan 0.000 0.430 123 T N 1.229 115.658 114.554 -0.209 0.000 2.887 123 T HA 0.619 4.967 4.350 -0.002 0.000 0.292 123 T C -0.392 174.234 174.700 -0.123 0.000 1.087 123 T CA -0.926 61.097 62.100 -0.128 0.000 1.009 123 T CB 1.950 70.768 68.868 -0.083 0.000 1.203 123 T HN 0.408 nan 8.240 nan 0.000 0.518 124 N N 0.000 118.656 118.700 -0.073 0.000 1.763 124 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 124 N CA 0.000 53.021 53.050 -0.048 0.000 0.885 124 N CB 0.000 38.468 38.487 -0.031 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667