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 1x7s_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSFW 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 0.000 175.018 174.990 0.046 0.000 1.270 10 C CA 0.000 59.044 59.018 0.043 0.000 1.963 10 C CB 0.000 27.787 27.740 0.077 0.000 2.134 11 P HA 0.291 nan 4.420 nan 0.000 0.245 11 P C -0.110 177.237 177.300 0.079 0.000 1.206 11 P CA 0.405 63.585 63.100 0.133 0.000 0.781 11 P CB 0.597 32.470 31.700 0.288 0.000 0.994 12 L N -0.006 121.157 121.223 -0.100 0.000 2.470 12 L HA 0.645 4.985 4.340 0.000 0.000 0.268 12 L C -1.296 175.494 176.870 -0.134 0.000 0.964 12 L CA -0.739 54.002 54.840 -0.164 0.000 0.839 12 L CB 2.246 44.011 42.059 -0.490 0.000 1.276 12 L HN -0.222 nan 8.230 nan 0.000 0.403 13 M N 5.296 124.827 119.600 -0.116 0.000 2.433 13 M HA 0.638 5.118 4.480 0.000 0.000 0.290 13 M C -2.027 174.164 176.300 -0.182 0.000 1.173 13 M CA -0.546 54.630 55.300 -0.207 0.000 0.905 13 M CB 2.298 34.743 32.600 -0.258 0.000 1.692 13 M HN 0.374 nan 8.290 nan 0.000 0.462 14 V N 4.036 123.819 119.914 -0.219 0.000 2.555 14 V HA 0.579 4.699 4.120 0.000 0.000 0.302 14 V C -0.621 175.362 176.094 -0.185 0.000 1.038 14 V CA -0.793 61.406 62.300 -0.169 0.000 0.887 14 V CB 2.057 33.795 31.823 -0.142 0.000 0.991 14 V HN 0.848 nan 8.190 nan 0.000 0.434 15 K N 3.253 123.566 120.400 -0.145 0.000 2.397 15 K HA 0.812 5.132 4.320 0.000 0.000 0.253 15 K C -1.840 174.686 176.600 -0.124 0.000 0.932 15 K CA -0.485 55.724 56.287 -0.130 0.000 0.795 15 K CB 2.177 34.616 32.500 -0.101 0.000 1.159 15 K HN 0.490 nan 8.250 nan 0.000 0.424 16 V N 5.505 125.333 119.914 -0.144 0.000 2.531 16 V HA 0.482 4.602 4.120 0.000 0.000 0.301 16 V C -0.598 175.392 176.094 -0.173 0.000 1.034 16 V CA -0.888 61.302 62.300 -0.184 0.000 0.865 16 V CB 1.478 33.133 31.823 -0.280 0.000 0.995 16 V HN 0.705 nan 8.190 nan 0.000 0.424 17 L N 2.832 123.975 121.223 -0.134 0.000 2.333 17 L HA 0.663 5.003 4.340 0.000 0.000 0.269 17 L C -0.773 176.056 176.870 -0.068 0.000 1.010 17 L CA -0.646 54.145 54.840 -0.081 0.000 0.818 17 L CB 2.256 44.303 42.059 -0.020 0.000 1.306 17 L HN 0.582 nan 8.230 nan 0.000 0.430 18 D N 1.034 121.435 120.400 0.002 0.000 2.373 18 D HA 0.361 5.001 4.640 0.000 0.000 0.227 18 D C 0.376 176.792 176.300 0.194 0.000 1.091 18 D CA -0.374 53.701 54.000 0.126 0.000 0.840 18 D CB 2.122 43.028 40.800 0.177 0.000 1.060 18 D HN 0.584 nan 8.370 nan 0.000 0.502 19 A N 3.295 126.268 122.820 0.255 0.000 2.208 19 A HA 0.064 4.384 4.320 0.000 0.000 0.209 19 A C 1.820 179.531 177.584 0.211 0.000 1.161 19 A CA 0.320 52.478 52.037 0.201 0.000 0.782 19 A CB 0.111 19.222 19.000 0.186 0.000 0.816 19 A HN 0.482 nan 8.150 nan 0.000 0.477 20 V N -0.753 119.338 119.914 0.295 0.000 2.379 20 V HA -0.105 4.015 4.120 0.000 0.000 0.243 20 V C 2.648 178.850 176.094 0.180 0.000 1.035 20 V CA 1.773 64.216 62.300 0.239 0.000 1.035 20 V CB -0.457 31.563 31.823 0.328 0.000 0.673 20 V HN 0.496 nan 8.190 nan 0.000 0.457 21 R N -0.836 119.778 120.500 0.189 0.000 2.265 21 R HA 0.381 4.721 4.340 0.000 0.000 0.194 21 R C 1.423 177.783 176.300 0.101 0.000 0.931 21 R CA 0.293 56.471 56.100 0.131 0.000 1.032 21 R CB 0.018 30.396 30.300 0.130 0.000 0.980 21 R HN 0.851 nan 8.270 nan 0.000 0.497 22 G N 1.617 110.480 108.800 0.106 0.000 2.324 22 G HA2 -0.254 3.706 3.960 0.000 0.000 0.292 22 G HA3 -0.254 3.706 3.960 0.000 0.000 0.292 22 G C -0.031 174.906 174.900 0.062 0.000 1.079 22 G CA 0.451 45.597 45.100 0.076 0.000 1.026 22 G HN 0.873 nan 8.290 nan 0.000 0.506 23 S N -1.285 114.454 115.700 0.065 0.000 2.596 23 S HA 0.879 5.349 4.470 0.000 0.000 0.270 23 S C -3.035 171.582 174.600 0.029 0.000 1.155 23 S CA -1.195 57.034 58.200 0.048 0.000 0.827 23 S CB 3.114 66.350 63.200 0.059 0.000 1.130 23 S HN 0.275 nan 8.310 nan 0.000 0.467 24 P HA 0.361 nan 4.420 nan 0.000 0.269 24 P C -0.806 176.477 177.300 -0.030 0.000 1.209 24 P CA -0.099 62.988 63.100 -0.022 0.000 0.776 24 P CB 0.274 31.964 31.700 -0.017 0.000 0.876 25 A N 4.157 126.900 122.820 -0.129 0.000 2.279 25 A HA 0.465 4.785 4.320 0.000 0.000 0.306 25 A C 0.249 177.743 177.584 -0.150 0.000 1.300 25 A CA -0.598 51.295 52.037 -0.238 0.000 0.925 25 A CB -0.681 17.865 19.000 -0.756 0.000 1.152 25 A HN 0.453 nan 8.150 nan 0.000 0.544 26 I N 1.650 122.226 120.570 0.010 0.000 2.428 26 I HA 0.200 4.370 4.170 0.000 0.000 0.296 26 I C 0.891 177.029 176.117 0.035 0.000 0.985 26 I CA -0.227 61.080 61.300 0.011 0.000 1.260 26 I CB 1.192 39.212 38.000 0.033 0.000 1.389 26 I HN 0.756 nan 8.210 nan 0.000 0.484 27 N N 1.475 120.174 118.700 -0.003 0.000 2.782 27 N HA -0.125 4.615 4.740 0.000 0.000 0.251 27 N C -0.298 175.215 175.510 0.006 0.000 1.101 27 N CA 0.534 53.587 53.050 0.005 0.000 0.764 27 N CB -1.711 36.794 38.487 0.030 0.000 1.122 27 N HN 0.395 nan 8.380 nan 0.000 0.561 28 V N 0.093 119.979 119.914 -0.046 0.000 2.488 28 V HA 0.621 4.741 4.120 0.000 0.000 0.277 28 V C 0.975 177.025 176.094 -0.073 0.000 1.046 28 V CA -0.088 62.165 62.300 -0.078 0.000 0.986 28 V CB 1.056 32.736 31.823 -0.239 0.000 0.989 28 V HN 0.651 nan 8.190 nan 0.000 0.475 29 A N 5.553 128.357 122.820 -0.028 0.000 2.401 29 A HA 0.636 4.956 4.320 0.000 0.000 0.259 29 A C -0.371 177.188 177.584 -0.041 0.000 1.103 29 A CA -0.243 51.773 52.037 -0.035 0.000 0.789 29 A CB 0.504 19.537 19.000 0.054 0.000 1.035 29 A HN 0.713 nan 8.150 nan 0.000 0.491 30 V N 4.404 124.233 119.914 -0.142 0.000 2.531 30 V HA 0.379 4.499 4.120 0.000 0.000 0.301 30 V C -0.549 175.376 176.094 -0.282 0.000 1.034 30 V CA -0.566 61.656 62.300 -0.131 0.000 0.865 30 V CB 1.551 33.290 31.823 -0.140 0.000 0.995 30 V HN 0.953 nan 8.190 nan 0.000 0.424 31 H N 2.920 121.900 119.070 -0.150 0.000 2.489 31 H HA 0.641 5.197 4.556 0.000 0.000 0.343 31 H C -1.145 173.964 175.328 -0.365 0.000 1.086 31 H CA -0.495 55.382 56.048 -0.285 0.000 1.198 31 H CB 2.569 32.176 29.762 -0.259 0.000 1.490 31 H HN 0.417 nan 8.280 nan 0.000 0.504 32 V N 4.796 124.496 119.914 -0.358 0.000 2.495 32 V HA 0.355 4.475 4.120 0.000 0.000 0.298 32 V C -0.542 175.347 176.094 -0.342 0.000 1.031 32 V CA -0.629 61.572 62.300 -0.165 0.000 0.871 32 V CB 1.114 33.000 31.823 0.105 0.000 0.988 32 V HN 0.488 nan 8.190 nan 0.000 0.432 33 F N 2.634 122.673 119.950 0.149 0.000 2.579 33 F HA 0.741 5.268 4.527 0.000 0.000 0.324 33 F C 0.163 176.086 175.800 0.204 0.000 1.058 33 F CA -0.829 57.292 58.000 0.202 0.000 0.944 33 F CB 1.962 41.021 39.000 0.098 0.000 1.245 33 F HN 0.308 nan 8.300 nan 0.000 0.477 34 R N 1.678 122.398 120.500 0.366 0.000 2.561 34 R HA 0.431 4.771 4.340 0.000 0.000 0.297 34 R C -1.165 175.139 176.300 0.006 0.000 0.969 34 R CA -1.019 55.019 56.100 -0.104 0.000 0.879 34 R CB 1.655 31.685 30.300 -0.450 0.000 1.178 34 R HN 0.631 nan 8.270 nan 0.000 0.445 35 K N 2.364 122.612 120.400 -0.255 0.000 2.416 35 K HA 0.234 4.554 4.320 0.000 0.000 0.283 35 K C -0.639 175.773 176.600 -0.314 0.000 1.037 35 K CA 0.192 56.171 56.287 -0.514 0.000 0.995 35 K CB 1.102 33.158 32.500 -0.741 0.000 0.938 35 K HN 0.635 nan 8.250 nan 0.000 0.475 36 A N 3.286 125.953 122.820 -0.255 0.000 2.252 36 A HA 0.567 4.887 4.320 0.000 0.000 0.305 36 A C 1.034 178.522 177.584 -0.160 0.000 1.097 36 A CA 0.125 52.072 52.037 -0.151 0.000 0.849 36 A CB 0.668 19.618 19.000 -0.084 0.000 1.142 36 A HN 0.881 nan 8.150 nan 0.000 0.499 37 A N 0.096 122.851 122.820 -0.108 0.000 2.019 37 A HA -0.095 4.225 4.320 0.000 0.000 0.219 37 A C 1.159 178.683 177.584 -0.100 0.000 1.164 37 A CA 1.926 53.904 52.037 -0.098 0.000 0.644 37 A CB -0.607 18.354 19.000 -0.066 0.000 0.805 37 A HN 0.850 nan 8.150 nan 0.000 0.449 38 D N -0.818 119.524 120.400 -0.096 0.000 2.413 38 D HA 0.169 4.809 4.640 0.000 0.000 0.237 38 D C -0.156 176.067 176.300 -0.129 0.000 1.171 38 D CA 0.702 54.646 54.000 -0.092 0.000 0.839 38 D CB -1.200 39.560 40.800 -0.066 0.000 0.950 38 D HN 0.319 nan 8.370 nan 0.000 0.499 39 D N -1.856 118.436 120.400 -0.181 0.000 3.059 39 D HA -0.189 4.451 4.640 0.000 0.000 0.220 39 D C 0.459 176.568 176.300 -0.317 0.000 1.169 39 D CA 1.382 55.230 54.000 -0.252 0.000 0.902 39 D CB -2.395 38.294 40.800 -0.185 0.000 1.116 39 D HN 0.783 nan 8.370 nan 0.000 0.417 40 T N -3.861 110.533 114.554 -0.267 0.000 2.925 40 T HA 0.544 4.894 4.350 0.000 0.000 0.285 40 T C -0.106 174.429 174.700 -0.274 0.000 1.021 40 T CA -0.902 61.055 62.100 -0.238 0.000 1.042 40 T CB 1.461 70.277 68.868 -0.087 0.000 1.037 40 T HN 0.355 nan 8.240 nan 0.000 0.481 41 W N 0.965 122.220 121.300 -0.075 0.000 2.485 41 W HA 0.498 5.158 4.660 0.000 0.000 0.315 41 W C 0.876 177.420 176.519 0.042 0.000 1.304 41 W CA -0.372 56.935 57.345 -0.064 0.000 1.345 41 W CB -0.146 29.179 29.460 -0.224 0.000 1.368 41 W HN 1.021 nan 8.180 nan 0.000 0.497 42 E N 4.923 125.340 120.200 0.361 0.000 2.249 42 E HA 0.351 4.701 4.350 0.000 0.000 0.280 42 E C -2.659 174.242 176.600 0.503 0.000 1.016 42 E CA -2.620 53.982 56.400 0.336 0.000 0.830 42 E CB 0.392 30.211 29.700 0.199 0.000 1.081 42 E HN 0.187 nan 8.360 nan 0.000 0.395 43 P HA 0.122 nan 4.420 nan 0.000 0.264 43 P C -0.352 177.070 177.300 0.204 0.000 1.193 43 P CA 0.214 63.475 63.100 0.267 0.000 0.763 43 P CB 0.310 32.117 31.700 0.178 0.000 0.810 44 F N 3.633 123.547 119.950 -0.060 0.000 2.577 44 F HA 0.590 5.117 4.527 -0.000 0.000 0.276 44 F C 0.174 175.948 175.800 -0.043 0.000 1.032 44 F CA 0.564 58.574 58.000 0.017 0.000 1.297 44 F CB 0.465 39.546 39.000 0.135 0.000 1.061 44 F HN 0.386 nan 8.300 nan 0.000 0.680 45 A N -0.328 122.415 122.820 -0.129 0.000 2.567 45 A HA 0.620 4.940 4.320 0.000 0.000 0.291 45 A C -1.127 176.320 177.584 -0.227 0.000 1.048 45 A CA 0.027 51.925 52.037 -0.232 0.000 0.661 45 A CB 0.398 19.237 19.000 -0.268 0.000 1.288 45 A HN 0.573 nan 8.150 nan 0.000 0.424 46 S N -0.685 114.866 115.700 -0.249 0.000 2.615 46 S HA 0.989 5.459 4.470 0.000 0.000 0.269 46 S C -0.178 174.259 174.600 -0.272 0.000 1.161 46 S CA 0.104 58.098 58.200 -0.343 0.000 0.817 46 S CB 1.168 64.046 63.200 -0.538 0.000 1.131 46 S HN 2.738 nan 8.310 nan 0.000 0.467 47 G N 0.304 108.928 108.800 -0.294 0.000 2.340 47 G HA2 0.581 4.541 3.960 0.000 0.000 0.299 47 G HA3 0.581 4.541 3.960 0.000 0.000 0.299 47 G C -2.351 172.443 174.900 -0.175 0.000 1.291 47 G CA -0.892 44.091 45.100 -0.196 0.000 0.841 47 G HN 0.750 nan 8.290 nan 0.000 0.500 48 K N 0.237 120.565 120.400 -0.120 0.000 2.422 48 K HA 0.613 4.933 4.320 0.000 0.000 0.251 48 K C -0.012 176.539 176.600 -0.082 0.000 0.933 48 K CA -0.668 55.562 56.287 -0.096 0.000 0.798 48 K CB 2.215 34.675 32.500 -0.066 0.000 1.238 48 K HN 0.836 nan 8.250 nan 0.000 0.428 49 T N -0.825 113.676 114.554 -0.089 0.000 2.900 49 T HA 0.099 4.449 4.350 0.000 0.000 0.307 49 T C 0.784 175.455 174.700 -0.047 0.000 1.065 49 T CA -0.633 61.419 62.100 -0.081 0.000 1.105 49 T CB 0.870 69.671 68.868 -0.112 0.000 0.979 49 T HN 0.570 nan 8.240 nan 0.000 0.544 50 S N 1.086 116.770 115.700 -0.026 0.000 2.632 50 S HA 0.500 4.970 4.470 0.000 0.000 0.267 50 S C 1.867 176.462 174.600 -0.008 0.000 1.193 50 S CA -0.090 58.106 58.200 -0.007 0.000 1.003 50 S CB -0.358 62.853 63.200 0.019 0.000 1.073 50 S HN 1.072 nan 8.310 nan 0.000 0.553 51 E N 0.167 120.367 120.200 -0.001 0.000 2.267 51 E HA -0.085 4.265 4.350 0.000 0.000 0.197 51 E C 2.046 178.647 176.600 0.002 0.000 0.998 51 E CA 1.632 58.033 56.400 0.002 0.000 0.830 51 E CB -1.196 28.506 29.700 0.003 0.000 0.751 51 E HN 0.890 nan 8.360 nan 0.000 0.491 52 S N -2.018 113.685 115.700 0.005 0.000 2.593 52 S HA 0.399 4.869 4.470 0.000 0.000 0.217 52 S C 1.981 176.575 174.600 -0.010 0.000 0.966 52 S CA 1.010 59.214 58.200 0.007 0.000 0.914 52 S CB 0.057 63.273 63.200 0.027 0.000 0.776 52 S HN 1.643 nan 8.310 nan 0.000 0.523 53 G N 0.519 109.301 108.800 -0.029 0.000 2.162 53 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 53 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 53 G C -0.281 174.570 174.900 -0.082 0.000 0.976 53 G CA 0.295 45.354 45.100 -0.069 0.000 0.655 53 G HN 0.628 nan 8.290 nan 0.000 0.533 54 E N -0.895 119.275 120.200 -0.051 0.000 2.212 54 E HA 0.695 5.045 4.350 0.000 0.000 0.270 54 E C -0.818 175.715 176.600 -0.112 0.000 0.956 54 E CA -1.075 55.263 56.400 -0.104 0.000 0.825 54 E CB 2.208 31.884 29.700 -0.040 0.000 1.167 54 E HN 0.225 nan 8.360 nan 0.000 0.400 55 L N 2.929 124.005 121.223 -0.245 0.000 2.377 55 L HA 0.299 4.639 4.340 0.000 0.000 0.270 55 L C -1.269 175.417 176.870 -0.307 0.000 0.991 55 L CA -0.274 54.456 54.840 -0.183 0.000 0.851 55 L CB 0.635 42.600 42.059 -0.157 0.000 1.218 55 L HN 0.559 nan 8.230 nan 0.000 0.420 56 H N 3.152 122.180 119.070 -0.069 0.000 2.615 56 H HA 0.570 5.126 4.556 0.000 0.000 0.346 56 H C 0.733 176.017 175.328 -0.075 0.000 1.200 56 H CA -0.152 55.856 56.048 -0.066 0.000 1.264 56 H CB 1.852 31.583 29.762 -0.052 0.000 1.699 56 H HN 0.796 nan 8.280 nan 0.000 0.567 57 G N 0.726 109.560 108.800 0.057 0.000 2.143 57 G HA2 -0.267 3.693 3.960 0.000 0.000 0.248 57 G HA3 -0.267 3.693 3.960 0.000 0.000 0.248 57 G C 1.064 175.926 174.900 -0.064 0.000 0.991 57 G CA 0.527 45.622 45.100 -0.008 0.000 0.689 57 G HN 0.539 nan 8.290 nan 0.000 0.522 58 L N -0.986 120.180 121.223 -0.094 0.000 2.083 58 L HA 0.157 4.497 4.340 0.000 0.000 0.209 58 L C 1.695 178.469 176.870 -0.159 0.000 1.083 58 L CA 2.029 56.789 54.840 -0.133 0.000 0.752 58 L CB -0.088 41.889 42.059 -0.137 0.000 0.899 58 L HN 0.483 nan 8.230 nan 0.000 0.433 59 T N -2.305 112.168 114.554 -0.134 0.000 2.711 59 T HA 0.402 4.752 4.350 0.000 0.000 0.302 59 T C -0.911 173.763 174.700 -0.043 0.000 1.373 59 T CA -0.261 61.770 62.100 -0.115 0.000 1.000 59 T CB 1.659 70.485 68.868 -0.070 0.000 1.483 59 T HN 0.153 nan 8.240 nan 0.000 0.499 60 T N -1.205 113.365 114.554 0.025 0.000 2.942 60 T HA 0.733 5.083 4.350 0.000 0.000 0.289 60 T C 1.368 176.161 174.700 0.154 0.000 1.044 60 T CA 0.292 62.431 62.100 0.064 0.000 1.023 60 T CB 1.064 69.961 68.868 0.048 0.000 1.123 60 T HN 0.748 nan 8.240 nan 0.000 0.512 61 E N 0.177 120.464 120.200 0.146 0.000 2.110 61 E HA -0.034 4.316 4.350 0.000 0.000 0.193 61 E C 2.294 179.007 176.600 0.189 0.000 0.988 61 E CA 2.172 58.690 56.400 0.196 0.000 0.804 61 E CB -1.735 28.047 29.700 0.138 0.000 0.745 61 E HN 0.992 nan 8.360 nan 0.000 0.458 62 E N 1.144 121.426 120.200 0.137 0.000 2.077 62 E HA -0.211 4.139 4.350 0.000 0.000 0.193 62 E C 2.003 178.702 176.600 0.166 0.000 0.989 62 E CA 1.377 57.850 56.400 0.122 0.000 0.800 62 E CB -0.443 29.307 29.700 0.082 0.000 0.746 62 E HN 0.621 nan 8.360 nan 0.000 0.452 63 E N -1.091 119.230 120.200 0.201 0.000 2.299 63 E HA 0.038 4.388 4.350 0.000 0.000 0.193 63 E C 0.240 177.146 176.600 0.510 0.000 0.998 63 E CA -0.060 56.502 56.400 0.269 0.000 0.851 63 E CB -0.035 29.759 29.700 0.156 0.000 0.795 63 E HN 0.476 nan 8.360 nan 0.000 0.492 64 F N 3.172 123.297 119.950 0.291 0.000 2.659 64 F HA 0.072 4.599 4.527 0.000 0.000 0.360 64 F C 0.448 176.347 175.800 0.166 0.000 1.218 64 F CA -1.377 56.779 58.000 0.260 0.000 1.317 64 F CB -0.761 38.324 39.000 0.141 0.000 1.697 64 F HN -0.340 nan 8.300 nan 0.000 0.637 65 V N 0.587 120.612 119.914 0.184 0.000 3.385 65 V HA 0.286 4.406 4.120 0.000 0.000 0.301 65 V C 0.616 176.668 176.094 -0.071 0.000 1.082 65 V CA -1.107 61.218 62.300 0.041 0.000 1.085 65 V CB 0.532 32.407 31.823 0.088 0.000 1.152 65 V HN 0.494 nan 8.190 nan 0.000 0.465 66 E N 0.226 120.387 120.200 -0.064 0.000 2.442 66 E HA 0.458 4.808 4.350 0.000 0.000 0.262 66 E C 0.167 176.726 176.600 -0.068 0.000 1.004 66 E CA 0.845 57.203 56.400 -0.071 0.000 0.928 66 E CB 0.236 29.907 29.700 -0.047 0.000 0.937 66 E HN 1.260 nan 8.360 nan 0.000 0.446 67 G N 2.627 111.379 108.800 -0.080 0.000 2.317 67 G HA2 0.224 4.184 3.960 0.000 0.000 0.293 67 G HA3 0.224 4.184 3.960 0.000 0.000 0.293 67 G C -1.389 173.341 174.900 -0.283 0.000 1.287 67 G CA -0.915 44.033 45.100 -0.252 0.000 0.850 67 G HN 0.507 nan 8.290 nan 0.000 0.515 68 I N 0.749 121.081 120.570 -0.395 0.000 2.354 68 I HA 0.477 4.647 4.170 0.000 0.000 0.292 68 I C -0.941 174.957 176.117 -0.365 0.000 0.989 68 I CA -0.625 60.517 61.300 -0.264 0.000 1.188 68 I CB 1.314 39.226 38.000 -0.148 0.000 1.342 68 I HN 0.382 nan 8.210 nan 0.000 0.457 69 Y N 4.856 124.957 120.300 -0.332 0.000 2.509 69 Y HA 0.490 5.040 4.550 0.000 0.000 0.341 69 Y C -0.020 175.711 175.900 -0.282 0.000 1.038 69 Y CA -0.814 57.081 58.100 -0.343 0.000 1.089 69 Y CB 1.972 39.983 38.460 -0.749 0.000 1.241 69 Y HN 0.390 nan 8.280 nan 0.000 0.468 70 K N 2.014 122.381 120.400 -0.056 0.000 2.463 70 K HA 0.673 4.993 4.320 0.000 0.000 0.255 70 K C -2.079 174.537 176.600 0.026 0.000 0.942 70 K CA -0.571 55.589 56.287 -0.211 0.000 0.814 70 K CB 1.321 33.273 32.500 -0.914 0.000 1.122 70 K HN 0.534 nan 8.250 nan 0.000 0.425 71 V N 4.489 124.466 119.914 0.106 0.000 2.328 71 V HA 0.221 4.341 4.120 0.000 0.000 0.278 71 V C -0.324 175.789 176.094 0.031 0.000 1.021 71 V CA -0.626 61.733 62.300 0.098 0.000 0.838 71 V CB 1.146 33.058 31.823 0.148 0.000 0.999 71 V HN 0.813 nan 8.190 nan 0.000 0.447 72 E N 6.089 126.297 120.200 0.014 0.000 2.133 72 E HA 0.499 4.849 4.350 0.000 0.000 0.274 72 E C -1.206 175.371 176.600 -0.039 0.000 0.930 72 E CA -0.609 55.749 56.400 -0.070 0.000 0.770 72 E CB 1.256 30.864 29.700 -0.153 0.000 1.104 72 E HN 0.658 nan 8.360 nan 0.000 0.403 73 I N 4.050 124.585 120.570 -0.059 0.000 2.339 73 I HA 0.145 4.315 4.170 0.000 0.000 0.290 73 I C -0.459 175.647 176.117 -0.017 0.000 0.994 73 I CA -0.826 60.436 61.300 -0.064 0.000 1.191 73 I CB 1.380 39.299 38.000 -0.135 0.000 1.343 73 I HN 0.416 nan 8.210 nan 0.000 0.458 74 D N 5.231 125.642 120.400 0.019 0.000 2.551 74 D HA 0.030 4.670 4.640 0.000 0.000 0.223 74 D C 1.610 177.953 176.300 0.072 0.000 1.144 74 D CA 0.090 54.138 54.000 0.080 0.000 1.025 74 D CB 0.658 41.520 40.800 0.102 0.000 1.085 74 D HN 0.626 nan 8.370 nan 0.000 0.506 75 T N -1.563 113.035 114.554 0.073 0.000 2.904 75 T HA -0.162 4.188 4.350 0.000 0.000 0.267 75 T C 1.764 176.623 174.700 0.265 0.000 1.059 75 T CA 0.620 62.779 62.100 0.098 0.000 1.137 75 T CB 0.238 69.180 68.868 0.123 0.000 0.879 75 T HN 0.179 nan 8.240 nan 0.000 0.467 76 K N 1.195 121.742 120.400 0.245 0.000 2.026 76 K HA -0.060 4.260 4.320 0.000 0.000 0.208 76 K C 2.517 179.239 176.600 0.204 0.000 1.048 76 K CA 1.516 57.952 56.287 0.248 0.000 0.929 76 K CB -0.310 32.272 32.500 0.138 0.000 0.713 76 K HN 0.338 nan 8.250 nan 0.000 0.439 77 S N 0.404 116.193 115.700 0.148 0.000 2.402 77 S HA -0.124 4.346 4.470 0.000 0.000 0.229 77 S C 1.481 176.137 174.600 0.093 0.000 1.021 77 S CA 1.107 59.371 58.200 0.106 0.000 0.974 77 S CB -0.402 62.852 63.200 0.089 0.000 0.800 77 S HN 0.415 nan 8.310 nan 0.000 0.484 78 F N 1.118 121.029 119.950 -0.066 0.000 2.075 78 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 78 F C 1.813 177.514 175.800 -0.165 0.000 1.113 78 F CA 1.259 59.141 58.000 -0.196 0.000 1.218 78 F CB -0.571 38.200 39.000 -0.381 0.000 0.984 78 F HN 0.204 nan 8.300 nan 0.000 0.472 79 W N 0.662 121.931 121.300 -0.053 0.000 2.381 79 W HA -0.148 4.512 4.660 -0.000 0.000 0.301 79 W C 2.634 179.069 176.519 -0.139 0.000 1.205 79 W CA 1.170 58.419 57.345 -0.159 0.000 1.285 79 W CB -0.675 28.815 29.460 0.049 0.000 1.133 79 W HN -0.324 nan 8.180 nan 0.000 0.521 80 K N 0.150 120.647 120.400 0.161 0.000 2.063 80 K HA -0.140 4.180 4.320 0.000 0.000 0.208 80 K C 1.994 178.607 176.600 0.021 0.000 1.048 80 K CA 1.336 57.676 56.287 0.087 0.000 0.928 80 K CB -1.297 31.246 32.500 0.072 0.000 0.713 80 K HN 0.320 nan 8.250 nan 0.000 0.442 81 A N 0.528 123.327 122.820 -0.035 0.000 2.070 81 A HA 0.042 4.362 4.320 0.000 0.000 0.220 81 A C 1.974 179.504 177.584 -0.091 0.000 1.159 81 A CA 1.255 53.253 52.037 -0.065 0.000 0.656 81 A CB -0.477 18.472 19.000 -0.085 0.000 0.800 81 A HN 0.397 nan 8.150 nan 0.000 0.453 82 L N -1.168 119.978 121.223 -0.129 0.000 2.612 82 L HA 0.228 4.568 4.340 0.000 0.000 0.230 82 L C 1.515 178.393 176.870 0.014 0.000 1.140 82 L CA 0.432 55.224 54.840 -0.079 0.000 0.896 82 L CB -0.256 41.719 42.059 -0.139 0.000 1.065 82 L HN 0.535 nan 8.230 nan 0.000 0.447 83 G N 1.050 109.866 108.800 0.025 0.000 2.143 83 G HA2 -0.279 3.681 3.960 0.000 0.000 0.248 83 G HA3 -0.279 3.681 3.960 0.000 0.000 0.248 83 G C -0.023 174.912 174.900 0.058 0.000 0.991 83 G CA -0.059 45.063 45.100 0.037 0.000 0.689 83 G HN 0.310 nan 8.290 nan 0.000 0.522 84 I N 0.834 121.462 120.570 0.097 0.000 2.474 84 I HA 0.473 4.643 4.170 0.000 0.000 0.294 84 I C 0.124 176.290 176.117 0.083 0.000 1.005 84 I CA -0.744 60.606 61.300 0.083 0.000 1.113 84 I CB 2.221 40.271 38.000 0.084 0.000 1.289 84 I HN 0.013 nan 8.210 nan 0.000 0.436 85 S N 7.334 123.061 115.700 0.045 0.000 2.434 85 S HA 0.389 4.859 4.470 0.000 0.000 0.318 85 S C -2.165 172.418 174.600 -0.027 0.000 1.062 85 S CA -1.031 57.188 58.200 0.033 0.000 1.116 85 S CB 0.372 63.594 63.200 0.036 0.000 0.977 85 S HN 0.411 nan 8.310 nan 0.000 0.480 86 P HA 0.328 nan 4.420 nan 0.000 0.281 86 P C 0.484 177.568 177.300 -0.359 0.000 1.281 86 P CA -0.722 62.221 63.100 -0.261 0.000 0.811 86 P CB 0.771 32.401 31.700 -0.116 0.000 1.154 87 F N 0.178 119.645 119.950 -0.805 0.000 2.179 87 F HA 0.057 4.584 4.527 -0.000 0.000 0.292 87 F C 0.998 176.512 175.800 -0.478 0.000 1.089 87 F CA 0.867 58.369 58.000 -0.831 0.000 1.295 87 F CB -0.583 37.703 39.000 -1.190 0.000 1.041 87 F HN 0.279 nan 8.300 nan 0.000 0.487 88 H N 0.297 119.333 119.070 -0.057 0.000 2.505 88 H HA 0.180 4.736 4.556 0.000 0.000 0.355 88 H C 1.205 176.464 175.328 -0.116 0.000 1.179 88 H CA -0.146 55.859 56.048 -0.071 0.000 1.343 88 H CB 0.664 30.547 29.762 0.201 0.000 1.501 88 H HN 0.048 nan 8.280 nan 0.000 0.569 89 E N 1.125 121.269 120.200 -0.094 0.000 2.076 89 E HA -0.046 4.304 4.350 0.000 0.000 0.190 89 E C 0.336 176.906 176.600 -0.049 0.000 0.979 89 E CA 1.065 57.379 56.400 -0.143 0.000 0.807 89 E CB 0.214 29.730 29.700 -0.307 0.000 0.761 89 E HN 0.747 nan 8.360 nan 0.000 0.454 90 H N -2.809 116.295 119.070 0.057 0.000 2.932 90 H HA 0.667 5.223 4.556 -0.000 0.000 0.307 90 H C -1.267 173.981 175.328 -0.133 0.000 1.391 90 H CA -0.941 55.094 56.048 -0.021 0.000 1.130 90 H CB 1.043 30.789 29.762 -0.027 0.000 1.836 90 H HN -0.038 nan 8.280 nan 0.000 0.522 91 A N 0.143 122.893 122.820 -0.116 0.000 2.292 91 A HA 0.643 4.963 4.320 0.000 0.000 0.319 91 A C -0.090 177.462 177.584 -0.053 0.000 1.206 91 A CA 0.117 51.874 52.037 -0.466 0.000 0.835 91 A CB 0.715 19.100 19.000 -1.026 0.000 1.164 91 A HN 0.933 nan 8.150 nan 0.000 0.505 92 E N 0.750 120.998 120.200 0.080 0.000 2.238 92 E HA 0.636 4.986 4.350 0.000 0.000 0.267 92 E C -1.400 175.266 176.600 0.108 0.000 0.887 92 E CA -0.735 55.719 56.400 0.091 0.000 0.769 92 E CB 1.903 31.672 29.700 0.114 0.000 1.187 92 E HN 1.074 nan 8.360 nan 0.000 0.416 93 V N 1.947 121.922 119.914 0.102 0.000 2.443 93 V HA 0.553 4.673 4.120 0.000 0.000 0.293 93 V C -0.551 175.705 176.094 0.269 0.000 1.021 93 V CA -0.826 61.578 62.300 0.174 0.000 0.848 93 V CB 1.330 33.241 31.823 0.147 0.000 0.998 93 V HN 0.707 nan 8.190 nan 0.000 0.424 94 V N 6.591 126.667 119.914 0.270 0.000 2.448 94 V HA 0.754 4.874 4.120 0.000 0.000 0.295 94 V C -0.578 175.748 176.094 0.386 0.000 1.025 94 V CA -0.500 61.957 62.300 0.262 0.000 0.859 94 V CB 1.327 33.260 31.823 0.184 0.000 0.988 94 V HN 0.828 nan 8.190 nan 0.000 0.431 95 F N 0.994 121.025 119.950 0.135 0.000 2.678 95 F HA 0.710 5.237 4.527 0.000 0.000 0.308 95 F C -0.392 175.476 175.800 0.113 0.000 1.118 95 F CA -0.977 57.086 58.000 0.105 0.000 0.959 95 F CB 1.084 40.123 39.000 0.066 0.000 1.305 95 F HN 0.242 nan 8.300 nan 0.000 0.443 96 T N 2.187 116.844 114.554 0.172 0.000 2.869 96 T HA 0.706 5.056 4.350 0.000 0.000 0.295 96 T C -0.129 174.650 174.700 0.131 0.000 0.987 96 T CA 0.120 62.261 62.100 0.068 0.000 1.109 96 T CB 0.982 69.892 68.868 0.070 0.000 0.932 96 T HN 0.944 nan 8.240 nan 0.000 0.518 97 A N 3.294 126.112 122.820 -0.002 0.000 2.374 97 A HA 0.687 5.007 4.320 0.000 0.000 0.317 97 A C 0.424 177.955 177.584 -0.088 0.000 1.094 97 A CA -0.919 51.050 52.037 -0.113 0.000 0.765 97 A CB 0.576 19.217 19.000 -0.600 0.000 1.268 97 A HN 0.823 nan 8.150 nan 0.000 0.438 98 N N 0.572 119.302 118.700 0.051 0.000 2.735 98 N HA -0.201 4.539 4.740 0.000 0.000 0.248 98 N C 0.496 176.016 175.510 0.017 0.000 1.083 98 N CA 1.451 54.513 53.050 0.021 0.000 0.703 98 N CB -1.346 37.055 38.487 -0.143 0.000 1.005 98 N HN 0.997 nan 8.380 nan 0.000 0.550 99 D N -3.273 117.156 120.400 0.049 0.000 2.350 99 D HA 0.227 4.867 4.640 0.000 0.000 0.213 99 D C 1.423 177.741 176.300 0.031 0.000 1.031 99 D CA 0.676 54.693 54.000 0.028 0.000 0.861 99 D CB -0.024 40.795 40.800 0.031 0.000 0.926 99 D HN 0.585 nan 8.370 nan 0.000 0.520 100 S N -0.796 114.930 115.700 0.043 0.000 2.664 100 S HA 0.658 5.128 4.470 0.000 0.000 0.245 100 S C 1.044 175.660 174.600 0.027 0.000 1.019 100 S CA 0.073 58.292 58.200 0.032 0.000 0.996 100 S CB 0.042 nan 63.200 nan 0.000 0.878 100 S HN 1.258 nan 8.310 nan 0.000 0.493 101 G N 1.072 109.888 108.800 0.026 0.000 2.570 101 G HA2 0.157 4.117 3.960 0.000 0.000 0.686 101 G HA3 0.157 4.117 3.960 0.000 0.000 0.686 101 G C -3.476 171.445 174.900 0.036 0.000 1.257 101 G CA -0.889 44.226 45.100 0.025 0.000 0.846 101 G HN 0.119 nan 8.290 nan 0.000 0.627 102 P HA 0.350 nan 4.420 nan 0.000 0.265 102 P C -0.084 177.246 177.300 0.050 0.000 1.193 102 P CA 0.161 63.300 63.100 0.065 0.000 0.765 102 P CB 0.520 32.262 31.700 0.070 0.000 0.823 103 R N 1.269 121.812 120.500 0.072 0.000 2.867 103 R HA 0.789 5.129 4.340 0.000 0.000 0.268 103 R C 0.080 176.327 176.300 -0.088 0.000 1.014 103 R CA -0.948 55.083 56.100 -0.114 0.000 0.946 103 R CB 1.150 31.220 30.300 -0.385 0.000 1.208 103 R HN 0.343 nan 8.270 nan 0.000 0.477 104 R N 1.218 121.605 120.500 -0.189 0.000 2.265 104 R HA 0.549 4.889 4.340 0.000 0.000 0.319 104 R C -0.971 175.181 176.300 -0.246 0.000 1.006 104 R CA -0.330 55.725 56.100 -0.075 0.000 0.880 104 R CB 0.231 30.511 30.300 -0.034 0.000 1.077 104 R HN 0.569 nan 8.270 nan 0.000 0.454 105 Y N 0.547 120.880 120.300 0.054 0.000 2.341 105 Y HA 0.462 5.012 4.550 0.000 0.000 0.338 105 Y C 0.377 176.235 175.900 -0.070 0.000 0.965 105 Y CA -0.577 57.518 58.100 -0.008 0.000 1.108 105 Y CB 2.773 41.251 38.460 0.029 0.000 1.180 105 Y HN 0.614 nan 8.280 nan 0.000 0.458 106 T N 5.364 119.931 114.554 0.022 0.000 2.770 106 T HA 0.466 4.816 4.350 0.000 0.000 0.283 106 T C -0.439 174.226 174.700 -0.059 0.000 0.988 106 T CA -0.522 61.558 62.100 -0.033 0.000 0.957 106 T CB 0.320 69.161 68.868 -0.045 0.000 0.930 106 T HN 0.255 nan 8.240 nan 0.000 0.443 107 I N 3.507 124.025 120.570 -0.086 0.000 2.307 107 I HA 0.534 4.704 4.170 0.000 0.000 0.289 107 I C 0.447 176.513 176.117 -0.086 0.000 1.021 107 I CA -0.969 60.268 61.300 -0.106 0.000 1.224 107 I CB 0.384 38.313 38.000 -0.118 0.000 1.376 107 I HN 0.634 nan 8.210 nan 0.000 0.470 108 A N 5.649 128.430 122.820 -0.065 0.000 2.330 108 A HA 0.918 5.238 4.320 0.000 0.000 0.327 108 A C -0.323 177.240 177.584 -0.035 0.000 1.155 108 A CA -0.513 51.491 52.037 -0.055 0.000 0.803 108 A CB 1.383 20.360 19.000 -0.039 0.000 1.208 108 A HN 0.797 nan 8.150 nan 0.000 0.477 109 A N 1.594 124.386 122.820 -0.047 0.000 2.374 109 A HA 0.664 4.984 4.320 0.000 0.000 0.305 109 A C -1.265 176.312 177.584 -0.012 0.000 1.053 109 A CA -0.419 51.605 52.037 -0.021 0.000 0.726 109 A CB 1.108 20.059 19.000 -0.082 0.000 1.229 109 A HN 1.515 nan 8.150 nan 0.000 0.431 110 L N 3.399 124.659 121.223 0.060 0.000 2.298 110 L HA 0.671 5.012 4.340 0.000 0.000 0.284 110 L C -1.255 175.717 176.870 0.171 0.000 1.013 110 L CA -0.222 54.667 54.840 0.083 0.000 0.824 110 L CB 0.885 42.995 42.059 0.085 0.000 1.221 110 L HN 0.612 nan 8.230 nan 0.000 0.418 111 L N 4.505 125.842 121.223 0.190 0.000 2.307 111 L HA 0.663 5.003 4.340 0.000 0.000 0.284 111 L C -0.084 177.152 176.870 0.609 0.000 1.023 111 L CA -0.367 54.704 54.840 0.386 0.000 0.810 111 L CB 1.698 43.929 42.059 0.286 0.000 1.231 111 L HN 0.619 nan 8.230 nan 0.000 0.423 112 S N 2.229 118.261 115.700 0.554 0.000 2.599 112 S HA 0.454 4.924 4.470 0.000 0.000 0.294 112 S C -2.005 172.598 174.600 0.005 0.000 1.094 112 S CA -1.071 57.321 58.200 0.319 0.000 0.931 112 S CB 2.342 65.651 63.200 0.181 0.000 1.093 112 S HN 0.369 nan 8.310 nan 0.000 0.488 113 P HA -0.059 nan 4.420 nan 0.000 0.216 113 P C 0.063 177.286 177.300 -0.127 0.000 1.150 113 P CA 1.417 64.088 63.100 -0.716 0.000 0.837 113 P CB 0.048 31.426 31.700 -0.538 0.000 0.786 114 Y N -1.952 118.309 120.300 -0.065 0.000 2.696 114 Y HA 0.432 4.982 4.550 -0.000 0.000 0.260 114 Y C 0.594 176.574 175.900 0.134 0.000 1.165 114 Y CA -0.318 57.786 58.100 0.006 0.000 1.189 114 Y CB 0.843 39.228 38.460 -0.125 0.000 1.180 114 Y HN -0.156 nan 8.280 nan 0.000 0.538 115 S N 0.156 116.068 115.700 0.354 0.000 2.543 115 S HA 0.588 5.058 4.470 0.000 0.000 0.274 115 S C -1.770 173.003 174.600 0.289 0.000 1.149 115 S CA -0.519 57.837 58.200 0.260 0.000 0.866 115 S CB 0.800 64.074 63.200 0.124 0.000 1.111 115 S HN 0.237 nan 8.310 nan 0.000 0.457 116 Y N 0.179 120.523 120.300 0.073 0.000 2.597 116 Y HA 0.839 5.389 4.550 -0.000 0.000 0.340 116 Y C -0.624 175.288 175.900 0.020 0.000 1.097 116 Y CA -0.802 57.329 58.100 0.052 0.000 1.037 116 Y CB 1.022 39.494 38.460 0.020 0.000 1.305 116 Y HN 0.691 nan 8.280 nan 0.000 0.463 117 S N 0.594 116.426 115.700 0.219 0.000 2.566 117 S HA 0.823 5.293 4.470 0.000 0.000 0.298 117 S C -0.987 173.729 174.600 0.193 0.000 1.083 117 S CA -0.541 57.733 58.200 0.123 0.000 0.978 117 S CB 1.977 65.212 63.200 0.058 0.000 1.073 117 S HN 1.086 nan 8.310 nan 0.000 0.491 118 T N 0.987 115.625 114.554 0.141 0.000 2.912 118 T HA 0.720 5.070 4.350 0.000 0.000 0.299 118 T C -1.328 173.399 174.700 0.045 0.000 1.052 118 T CA -0.243 61.917 62.100 0.100 0.000 0.996 118 T CB 1.637 70.582 68.868 0.130 0.000 1.070 118 T HN 0.802 nan 8.240 nan 0.000 0.465 119 T N 2.791 117.352 114.554 0.012 0.000 2.912 119 T HA 0.763 5.113 4.350 0.000 0.000 0.299 119 T C -0.898 173.780 174.700 -0.037 0.000 1.052 119 T CA -0.646 61.450 62.100 -0.006 0.000 0.996 119 T CB 1.593 70.459 68.868 -0.004 0.000 1.070 119 T HN 0.887 nan 8.240 nan 0.000 0.465 120 A N 2.201 124.995 122.820 -0.044 0.000 2.318 120 A HA 0.779 5.099 4.320 0.000 0.000 0.324 120 A C -0.557 177.002 177.584 -0.041 0.000 1.170 120 A CA -0.614 51.384 52.037 -0.066 0.000 0.810 120 A CB 0.784 19.723 19.000 -0.101 0.000 1.198 120 A HN 0.672 nan 8.150 nan 0.000 0.484 121 V N 3.321 123.209 119.914 -0.044 0.000 2.384 121 V HA 0.449 4.569 4.120 0.000 0.000 0.287 121 V C -0.449 175.596 176.094 -0.082 0.000 1.020 121 V CA -0.386 61.885 62.300 -0.049 0.000 0.850 121 V CB 1.408 33.205 31.823 -0.042 0.000 0.987 121 V HN 0.632 nan 8.190 nan 0.000 0.436 122 V N 4.618 124.465 119.914 -0.113 0.000 2.444 122 V HA 0.666 4.786 4.120 0.000 0.000 0.294 122 V C 0.148 176.130 176.094 -0.186 0.000 1.022 122 V CA -0.370 61.787 62.300 -0.238 0.000 0.850 122 V CB 2.068 33.750 31.823 -0.236 0.000 0.992 122 V HN 1.010 nan 8.190 nan 0.000 0.426 123 T N 1.062 115.493 114.554 -0.204 0.000 2.907 123 T HA 0.812 5.162 4.350 0.000 0.000 0.292 123 T C -0.196 174.429 174.700 -0.126 0.000 1.043 123 T CA -0.008 62.017 62.100 -0.125 0.000 1.003 123 T CB 1.855 70.674 68.868 -0.082 0.000 1.084 123 T HN 0.818 nan 8.240 nan 0.000 0.483 124 N N 0.000 118.653 118.700 -0.078 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.017 53.050 -0.055 0.000 0.885 124 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667