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 3cn1_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY 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 0.000 174.976 174.990 -0.023 0.000 1.270 10 C CA 0.000 59.011 59.018 -0.012 0.000 1.963 10 C CB 0.000 27.729 27.740 -0.019 0.000 2.134 11 P HA 0.212 nan 4.420 nan 0.000 0.255 11 P C -0.303 176.919 177.300 -0.129 0.000 1.248 11 P CA 0.290 63.379 63.100 -0.019 0.000 0.807 11 P CB 0.281 32.034 31.700 0.089 0.000 1.150 12 L N 0.226 121.286 121.223 -0.272 0.000 2.439 12 L HA 0.612 4.942 4.340 -0.017 0.000 0.270 12 L C -1.121 175.629 176.870 -0.201 0.000 0.972 12 L CA -0.694 53.965 54.840 -0.303 0.000 0.836 12 L CB 2.248 43.940 42.059 -0.611 0.000 1.255 12 L HN -0.225 nan 8.230 nan 0.000 0.404 13 M N 5.333 124.832 119.600 -0.169 0.000 2.457 13 M HA 0.633 5.103 4.480 -0.017 0.000 0.300 13 M C -1.931 174.251 176.300 -0.197 0.000 1.141 13 M CA -0.606 54.556 55.300 -0.231 0.000 0.901 13 M CB 2.232 34.661 32.600 -0.285 0.000 1.687 13 M HN 0.394 nan 8.290 nan 0.000 0.449 14 V N 4.176 123.963 119.914 -0.213 0.000 2.495 14 V HA 0.563 4.673 4.120 -0.017 0.000 0.298 14 V C -0.650 175.339 176.094 -0.174 0.000 1.031 14 V CA -0.781 61.422 62.300 -0.161 0.000 0.871 14 V CB 2.078 33.824 31.823 -0.128 0.000 0.988 14 V HN 0.848 nan 8.190 nan 0.000 0.432 15 K N 3.253 123.571 120.400 -0.137 0.000 2.397 15 K HA 0.806 5.115 4.320 -0.017 0.000 0.253 15 K C -1.807 174.727 176.600 -0.110 0.000 0.932 15 K CA -0.467 55.747 56.287 -0.122 0.000 0.795 15 K CB 2.152 34.594 32.500 -0.097 0.000 1.159 15 K HN 0.488 nan 8.250 nan 0.000 0.424 16 V N 5.421 125.258 119.914 -0.128 0.000 2.588 16 V HA 0.519 4.628 4.120 -0.017 0.000 0.304 16 V C -0.621 175.380 176.094 -0.155 0.000 1.042 16 V CA -0.894 61.311 62.300 -0.158 0.000 0.877 16 V CB 1.514 33.195 31.823 -0.237 0.000 0.996 16 V HN 0.693 nan 8.190 nan 0.000 0.425 17 L N 2.908 124.060 121.223 -0.119 0.000 2.354 17 L HA 0.679 5.008 4.340 -0.017 0.000 0.264 17 L C -0.986 175.851 176.870 -0.055 0.000 1.008 17 L CA -0.593 54.204 54.840 -0.071 0.000 0.819 17 L CB 2.417 44.467 42.059 -0.015 0.000 1.339 17 L HN 0.583 nan 8.230 nan 0.000 0.420 18 D N 0.896 121.298 120.400 0.004 0.000 2.381 18 D HA 0.397 5.027 4.640 -0.017 0.000 0.235 18 D C 0.309 176.724 176.300 0.190 0.000 1.068 18 D CA -0.368 53.706 54.000 0.123 0.000 0.832 18 D CB 2.299 43.185 40.800 0.144 0.000 1.101 18 D HN 0.601 nan 8.370 nan 0.000 0.515 19 A N 3.264 126.236 122.820 0.253 0.000 2.167 19 A HA 0.039 4.349 4.320 -0.017 0.000 0.214 19 A C 1.853 179.555 177.584 0.197 0.000 1.151 19 A CA 0.512 52.665 52.037 0.194 0.000 0.735 19 A CB 0.144 19.254 19.000 0.183 0.000 0.802 19 A HN 0.475 nan 8.150 nan 0.000 0.467 20 V N -0.408 119.676 119.914 0.284 0.000 2.500 20 V HA -0.071 4.039 4.120 -0.017 0.000 0.243 20 V C 2.333 178.537 176.094 0.184 0.000 1.039 20 V CA 1.612 64.050 62.300 0.231 0.000 1.053 20 V CB -0.509 31.493 31.823 0.298 0.000 0.695 20 V HN 0.512 nan 8.190 nan 0.000 0.463 21 R N -0.024 120.598 120.500 0.204 0.000 2.308 21 R HA 0.281 4.611 4.340 -0.017 0.000 0.202 21 R C 1.330 177.694 176.300 0.108 0.000 0.898 21 R CA 0.645 56.831 56.100 0.144 0.000 1.046 21 R CB 0.404 30.794 30.300 0.149 0.000 1.026 21 R HN 0.516 nan 8.270 nan 0.000 0.512 22 G N 2.387 111.253 108.800 0.111 0.000 2.324 22 G HA2 -0.276 3.674 3.960 -0.017 0.000 0.292 22 G HA3 -0.276 3.674 3.960 -0.017 0.000 0.292 22 G C -0.163 174.775 174.900 0.063 0.000 1.079 22 G CA 0.580 45.728 45.100 0.078 0.000 1.026 22 G HN 0.449 nan 8.290 nan 0.000 0.506 23 S N -1.528 114.213 115.700 0.068 0.000 2.607 23 S HA 0.878 5.338 4.470 -0.017 0.000 0.273 23 S C -3.084 171.534 174.600 0.029 0.000 1.148 23 S CA -1.464 56.766 58.200 0.050 0.000 0.833 23 S CB 2.890 66.128 63.200 0.064 0.000 1.130 23 S HN 0.116 nan 8.310 nan 0.000 0.470 24 P HA 0.347 nan 4.420 nan 0.000 0.267 24 P C -0.975 176.299 177.300 -0.043 0.000 1.200 24 P CA -0.113 62.972 63.100 -0.024 0.000 0.772 24 P CB 0.229 31.919 31.700 -0.016 0.000 0.855 25 A N 3.919 126.646 122.820 -0.155 0.000 2.316 25 A HA 0.436 4.746 4.320 -0.017 0.000 0.311 25 A C 0.033 177.502 177.584 -0.193 0.000 1.339 25 A CA -0.486 51.346 52.037 -0.343 0.000 0.960 25 A CB -0.726 17.765 19.000 -0.849 0.000 1.152 25 A HN 0.450 nan 8.150 nan 0.000 0.547 26 I N 2.133 122.706 120.570 0.005 0.000 2.428 26 I HA 0.225 4.385 4.170 -0.017 0.000 0.296 26 I C 0.315 176.459 176.117 0.044 0.000 0.985 26 I CA -0.584 60.725 61.300 0.015 0.000 1.260 26 I CB 0.966 38.988 38.000 0.036 0.000 1.389 26 I HN 0.726 nan 8.210 nan 0.000 0.484 27 N N 2.571 121.271 118.700 0.000 0.000 2.754 27 N HA -0.134 4.596 4.740 -0.017 0.000 0.248 27 N C -0.786 174.730 175.510 0.010 0.000 1.093 27 N CA 0.343 53.396 53.050 0.004 0.000 0.699 27 N CB -0.871 37.628 38.487 0.020 0.000 1.016 27 N HN 0.260 nan 8.380 nan 0.000 0.552 28 V N 0.649 120.538 119.914 -0.042 0.000 2.461 28 V HA 0.518 4.628 4.120 -0.017 0.000 0.275 28 V C 1.093 177.147 176.094 -0.068 0.000 1.047 28 V CA -0.658 61.601 62.300 -0.068 0.000 0.955 28 V CB 1.480 33.175 31.823 -0.214 0.000 0.988 28 V HN 0.363 nan 8.190 nan 0.000 0.471 29 A N 5.331 128.133 122.820 -0.030 0.000 2.440 29 A HA 0.617 4.927 4.320 -0.017 0.000 0.251 29 A C -0.354 177.202 177.584 -0.047 0.000 1.089 29 A CA -0.175 51.837 52.037 -0.040 0.000 0.779 29 A CB 0.454 19.485 19.000 0.053 0.000 1.022 29 A HN 0.723 nan 8.150 nan 0.000 0.492 30 V N 4.575 124.399 119.914 -0.150 0.000 2.577 30 V HA 0.373 4.483 4.120 -0.017 0.000 0.303 30 V C -0.663 175.251 176.094 -0.300 0.000 1.042 30 V CA -0.577 61.644 62.300 -0.131 0.000 0.872 30 V CB 1.649 33.394 31.823 -0.131 0.000 0.998 30 V HN 0.968 nan 8.190 nan 0.000 0.423 31 H N 2.993 121.998 119.070 -0.107 0.000 2.529 31 H HA 0.639 5.184 4.556 -0.017 0.000 0.348 31 H C -1.060 174.096 175.328 -0.287 0.000 1.079 31 H CA -0.486 55.419 56.048 -0.239 0.000 1.198 31 H CB 2.565 32.171 29.762 -0.260 0.000 1.521 31 H HN 0.402 nan 8.280 nan 0.000 0.514 32 V N 4.550 124.307 119.914 -0.261 0.000 2.513 32 V HA 0.368 4.478 4.120 -0.017 0.000 0.299 32 V C -0.512 175.417 176.094 -0.275 0.000 1.035 32 V CA -0.580 61.672 62.300 -0.081 0.000 0.889 32 V CB 1.156 33.083 31.823 0.173 0.000 0.988 32 V HN 0.485 nan 8.190 nan 0.000 0.440 33 F N 2.442 122.495 119.950 0.171 0.000 2.577 33 F HA 0.724 5.241 4.527 -0.017 0.000 0.318 33 F C 0.106 176.015 175.800 0.181 0.000 1.065 33 F CA -0.812 57.307 58.000 0.198 0.000 0.929 33 F CB 2.011 41.051 39.000 0.067 0.000 1.237 33 F HN 0.309 nan 8.300 nan 0.000 0.468 34 R N 1.724 122.416 120.500 0.320 0.000 2.562 34 R HA 0.389 4.719 4.340 -0.017 0.000 0.298 34 R C -0.956 175.374 176.300 0.050 0.000 0.961 34 R CA -0.882 55.140 56.100 -0.129 0.000 0.881 34 R CB 1.555 31.625 30.300 -0.382 0.000 1.159 34 R HN 0.696 nan 8.270 nan 0.000 0.450 35 K N 2.649 122.943 120.400 -0.177 0.000 2.339 35 K HA 0.268 4.578 4.320 -0.017 0.000 0.286 35 K C -0.673 175.741 176.600 -0.309 0.000 1.050 35 K CA -0.093 55.922 56.287 -0.454 0.000 0.956 35 K CB 1.082 33.158 32.500 -0.707 0.000 0.990 35 K HN 0.669 nan 8.250 nan 0.000 0.475 36 A N 3.116 125.783 122.820 -0.255 0.000 2.242 36 A HA 0.493 4.802 4.320 -0.017 0.000 0.304 36 A C 0.981 178.458 177.584 -0.179 0.000 1.100 36 A CA 0.210 52.149 52.037 -0.164 0.000 0.860 36 A CB 0.771 19.713 19.000 -0.098 0.000 1.168 36 A HN 0.897 nan 8.150 nan 0.000 0.503 37 A N -0.057 122.688 122.820 -0.125 0.000 1.972 37 A HA -0.092 4.217 4.320 -0.017 0.000 0.219 37 A C 1.280 178.794 177.584 -0.116 0.000 1.169 37 A CA 1.998 53.967 52.037 -0.114 0.000 0.635 37 A CB -0.690 18.262 19.000 -0.079 0.000 0.810 37 A HN 0.875 nan 8.150 nan 0.000 0.446 38 D N -1.812 118.520 120.400 -0.113 0.000 2.336 38 D HA 0.074 4.704 4.640 -0.017 0.000 0.229 38 D C -0.215 175.994 176.300 -0.153 0.000 1.061 38 D CA 0.626 54.560 54.000 -0.110 0.000 0.875 38 D CB -0.342 40.409 40.800 -0.082 0.000 0.904 38 D HN 0.284 nan 8.370 nan 0.000 0.525 39 D N -0.827 119.443 120.400 -0.218 0.000 3.077 39 D HA -0.157 4.473 4.640 -0.017 0.000 0.212 39 D C -0.229 175.832 176.300 -0.398 0.000 1.125 39 D CA 1.482 55.292 54.000 -0.316 0.000 0.970 39 D CB -1.797 38.858 40.800 -0.241 0.000 1.110 39 D HN 0.597 nan 8.370 nan 0.000 0.419 40 T N -3.345 111.027 114.554 -0.303 0.000 2.902 40 T HA 0.501 4.840 4.350 -0.017 0.000 0.280 40 T C 0.237 174.740 174.700 -0.328 0.000 0.992 40 T CA -0.671 61.269 62.100 -0.267 0.000 1.015 40 T CB 1.044 69.851 68.868 -0.101 0.000 1.044 40 T HN 0.179 nan 8.240 nan 0.000 0.520 41 W N 1.736 122.987 121.300 -0.082 0.000 2.332 41 W HA 0.383 5.032 4.660 -0.018 0.000 0.306 41 W C 0.616 177.176 176.519 0.068 0.000 1.149 41 W CA -0.775 56.534 57.345 -0.061 0.000 1.271 41 W CB 0.658 29.965 29.460 -0.254 0.000 1.243 41 W HN 0.804 nan 8.180 nan 0.000 0.459 42 E N 3.975 124.413 120.200 0.398 0.000 2.204 42 E HA 0.500 4.839 4.350 -0.017 0.000 0.276 42 E C -2.583 174.307 176.600 0.484 0.000 0.974 42 E CA -2.612 54.011 56.400 0.372 0.000 0.815 42 E CB 1.471 31.296 29.700 0.209 0.000 1.119 42 E HN 0.046 nan 8.360 nan 0.000 0.393 43 P HA -0.032 nan 4.420 nan 0.000 0.265 43 P C -1.179 176.231 177.300 0.182 0.000 1.193 43 P CA 0.123 63.320 63.100 0.162 0.000 0.765 43 P CB 0.245 32.012 31.700 0.112 0.000 0.823 44 F N 3.038 122.946 119.950 -0.071 0.000 2.531 44 F HA 0.600 5.117 4.527 -0.017 0.000 0.273 44 F C -0.130 175.655 175.800 -0.025 0.000 0.960 44 F CA 0.462 58.475 58.000 0.022 0.000 1.207 44 F CB 0.402 39.490 39.000 0.146 0.000 1.012 44 F HN 0.366 nan 8.300 nan 0.000 0.738 45 A N -0.092 122.668 122.820 -0.101 0.000 2.605 45 A HA 0.668 4.978 4.320 -0.017 0.000 0.294 45 A C -1.122 176.343 177.584 -0.198 0.000 1.062 45 A CA 0.110 52.024 52.037 -0.204 0.000 0.682 45 A CB 0.716 19.585 19.000 -0.218 0.000 1.278 45 A HN 0.546 nan 8.150 nan 0.000 0.410 46 S N -0.380 115.181 115.700 -0.231 0.000 2.588 46 S HA 0.983 5.442 4.470 -0.017 0.000 0.269 46 S C -0.196 174.240 174.600 -0.272 0.000 1.157 46 S CA -0.063 57.932 58.200 -0.341 0.000 0.824 46 S CB 1.207 64.068 63.200 -0.565 0.000 1.126 46 S HN 2.656 nan 8.310 nan 0.000 0.464 47 G N 0.387 109.010 108.800 -0.295 0.000 2.428 47 G HA2 0.558 4.508 3.960 -0.017 0.000 0.304 47 G HA3 0.558 4.508 3.960 -0.017 0.000 0.304 47 G C -2.328 172.466 174.900 -0.177 0.000 1.303 47 G CA -0.850 44.134 45.100 -0.194 0.000 0.825 47 G HN 0.627 nan 8.290 nan 0.000 0.484 48 K N 0.938 121.268 120.400 -0.116 0.000 2.316 48 K HA 0.572 4.882 4.320 -0.017 0.000 0.251 48 K C 0.193 176.746 176.600 -0.078 0.000 0.934 48 K CA -0.489 55.744 56.287 -0.091 0.000 0.802 48 K CB 1.854 34.318 32.500 -0.060 0.000 1.171 48 K HN 0.898 nan 8.250 nan 0.000 0.426 49 T N -0.915 113.588 114.554 -0.084 0.000 2.932 49 T HA 0.068 4.408 4.350 -0.017 0.000 0.312 49 T C 0.932 175.605 174.700 -0.045 0.000 1.071 49 T CA -0.482 61.572 62.100 -0.077 0.000 1.128 49 T CB 0.554 69.358 68.868 -0.106 0.000 0.984 49 T HN 0.554 nan 8.240 nan 0.000 0.549 50 S N 1.452 117.136 115.700 -0.025 0.000 2.652 50 S HA 0.225 4.685 4.470 -0.017 0.000 0.267 50 S C 1.160 175.755 174.600 -0.008 0.000 1.201 50 S CA -0.839 57.356 58.200 -0.007 0.000 0.996 50 S CB 0.433 63.645 63.200 0.019 0.000 1.054 50 S HN 0.738 nan 8.310 nan 0.000 0.561 51 E N 0.694 120.893 120.200 -0.001 0.000 2.267 51 E HA -0.103 4.236 4.350 -0.017 0.000 0.197 51 E C 1.932 178.533 176.600 0.001 0.000 0.998 51 E CA 1.398 57.799 56.400 0.001 0.000 0.830 51 E CB -0.382 29.319 29.700 0.001 0.000 0.751 51 E HN 0.771 nan 8.360 nan 0.000 0.491 52 S N -1.310 114.393 115.700 0.004 0.000 2.575 52 S HA 0.223 4.683 4.470 -0.017 0.000 0.215 52 S C 1.499 176.093 174.600 -0.010 0.000 0.966 52 S CA 0.539 58.742 58.200 0.006 0.000 0.911 52 S CB 0.533 63.748 63.200 0.025 0.000 0.780 52 S HN 0.258 nan 8.310 nan 0.000 0.514 53 G N 0.501 109.284 108.800 -0.028 0.000 2.159 53 G HA2 -0.223 3.726 3.960 -0.017 0.000 0.256 53 G HA3 -0.223 3.726 3.960 -0.017 0.000 0.256 53 G C -0.303 174.551 174.900 -0.078 0.000 0.977 53 G CA 0.176 45.236 45.100 -0.066 0.000 0.652 53 G HN 0.612 nan 8.290 nan 0.000 0.531 54 E N -0.817 119.354 120.200 -0.049 0.000 2.207 54 E HA 0.674 5.014 4.350 -0.017 0.000 0.270 54 E C -0.881 175.660 176.600 -0.098 0.000 0.927 54 E CA -1.059 55.282 56.400 -0.099 0.000 0.799 54 E CB 2.208 31.885 29.700 -0.037 0.000 1.172 54 E HN 0.169 nan 8.360 nan 0.000 0.404 55 L N 3.384 124.481 121.223 -0.210 0.000 2.345 55 L HA 0.297 4.627 4.340 -0.017 0.000 0.274 55 L C -1.200 175.517 176.870 -0.256 0.000 0.999 55 L CA -0.328 54.418 54.840 -0.157 0.000 0.849 55 L CB 0.564 42.538 42.059 -0.142 0.000 1.220 55 L HN 0.562 nan 8.230 nan 0.000 0.422 56 H N 3.185 122.211 119.070 -0.073 0.000 2.544 56 H HA 0.513 5.059 4.556 -0.017 0.000 0.342 56 H C 0.759 176.041 175.328 -0.077 0.000 1.185 56 H CA 0.120 56.126 56.048 -0.070 0.000 1.264 56 H CB 1.820 31.547 29.762 -0.058 0.000 1.607 56 H HN 0.796 nan 8.280 nan 0.000 0.550 57 G N 1.132 109.967 108.800 0.058 0.000 2.160 57 G HA2 -0.272 3.678 3.960 -0.017 0.000 0.251 57 G HA3 -0.272 3.678 3.960 -0.017 0.000 0.251 57 G C 1.124 175.989 174.900 -0.059 0.000 1.008 57 G CA 0.599 45.696 45.100 -0.006 0.000 0.724 57 G HN 0.553 nan 8.290 nan 0.000 0.514 58 L N -1.168 120.005 121.223 -0.085 0.000 2.046 58 L HA 0.133 4.463 4.340 -0.017 0.000 0.208 58 L C 1.779 178.565 176.870 -0.140 0.000 1.077 58 L CA 2.098 56.869 54.840 -0.115 0.000 0.747 58 L CB -0.116 41.879 42.059 -0.107 0.000 0.896 58 L HN 0.499 nan 8.230 nan 0.000 0.432 59 T N -2.480 112.007 114.554 -0.112 0.000 2.671 59 T HA 0.426 4.766 4.350 -0.017 0.000 0.300 59 T C -0.925 173.755 174.700 -0.034 0.000 1.238 59 T CA -0.175 61.872 62.100 -0.089 0.000 1.020 59 T CB 1.647 70.531 68.868 0.027 0.000 1.503 59 T HN 0.169 nan 8.240 nan 0.000 0.497 60 T N -0.883 113.691 114.554 0.033 0.000 2.930 60 T HA 0.549 4.888 4.350 -0.017 0.000 0.290 60 T C 0.913 175.696 174.700 0.139 0.000 1.052 60 T CA -0.689 61.446 62.100 0.058 0.000 1.017 60 T CB 1.653 70.549 68.868 0.046 0.000 1.137 60 T HN 0.635 nan 8.240 nan 0.000 0.511 61 E N 0.287 120.563 120.200 0.126 0.000 2.097 61 E HA -0.239 4.101 4.350 -0.017 0.000 0.196 61 E C 1.750 178.460 176.600 0.183 0.000 1.000 61 E CA 1.596 58.100 56.400 0.173 0.000 0.804 61 E CB -0.083 29.691 29.700 0.123 0.000 0.740 61 E HN 0.801 nan 8.360 nan 0.000 0.454 62 E N 0.868 121.149 120.200 0.136 0.000 2.085 62 E HA -0.197 4.143 4.350 -0.017 0.000 0.194 62 E C 1.650 178.349 176.600 0.165 0.000 0.994 62 E CA 1.364 57.837 56.400 0.122 0.000 0.801 62 E CB 0.118 29.868 29.700 0.084 0.000 0.743 62 E HN 0.270 nan 8.360 nan 0.000 0.453 63 E N -1.113 119.215 120.200 0.213 0.000 2.230 63 E HA -0.050 4.290 4.350 -0.017 0.000 0.192 63 E C 0.014 176.917 176.600 0.505 0.000 0.987 63 E CA -0.047 56.532 56.400 0.299 0.000 0.841 63 E CB 0.042 29.872 29.700 0.217 0.000 0.783 63 E HN 0.148 nan 8.360 nan 0.000 0.481 64 F N 2.967 123.081 119.950 0.274 0.000 2.626 64 F HA 0.103 4.619 4.527 -0.018 0.000 0.353 64 F C 0.230 176.107 175.800 0.129 0.000 1.230 64 F CA -1.191 56.931 58.000 0.203 0.000 1.298 64 F CB -0.238 38.817 39.000 0.091 0.000 1.670 64 F HN -0.300 nan 8.300 nan 0.000 0.633 65 V N 0.592 120.524 119.914 0.030 0.000 3.214 65 V HA 0.338 4.448 4.120 -0.017 0.000 0.306 65 V C 0.503 176.491 176.094 -0.177 0.000 1.078 65 V CA -1.109 61.162 62.300 -0.047 0.000 1.077 65 V CB 0.639 32.472 31.823 0.017 0.000 1.121 65 V HN 0.449 nan 8.190 nan 0.000 0.468 66 E N 1.001 121.128 120.200 -0.122 0.000 2.442 66 E HA 0.458 4.797 4.350 -0.017 0.000 0.262 66 E C 0.366 176.884 176.600 -0.135 0.000 1.004 66 E CA 1.063 57.393 56.400 -0.116 0.000 0.928 66 E CB 0.532 30.198 29.700 -0.058 0.000 0.937 66 E HN 1.231 nan 8.360 nan 0.000 0.446 67 G N 1.475 110.188 108.800 -0.146 0.000 2.341 67 G HA2 0.173 4.123 3.960 -0.017 0.000 0.293 67 G HA3 0.173 4.123 3.960 -0.017 0.000 0.293 67 G C -1.334 173.388 174.900 -0.296 0.000 1.298 67 G CA -1.079 43.857 45.100 -0.273 0.000 0.868 67 G HN 0.392 nan 8.290 nan 0.000 0.540 68 I N 0.682 121.021 120.570 -0.384 0.000 2.353 68 I HA 0.498 4.658 4.170 -0.017 0.000 0.293 68 I C -0.777 175.095 176.117 -0.408 0.000 0.992 68 I CA -0.600 60.538 61.300 -0.270 0.000 1.268 68 I CB 1.227 39.147 38.000 -0.134 0.000 1.387 68 I HN 0.409 nan 8.210 nan 0.000 0.478 69 Y N 4.772 124.843 120.300 -0.381 0.000 2.524 69 Y HA 0.488 5.027 4.550 -0.018 0.000 0.344 69 Y C -0.088 175.620 175.900 -0.319 0.000 1.012 69 Y CA -0.877 57.005 58.100 -0.363 0.000 1.068 69 Y CB 1.940 39.999 38.460 -0.668 0.000 1.249 69 Y HN 0.381 nan 8.280 nan 0.000 0.468 70 K N 1.824 122.166 120.400 -0.097 0.000 2.376 70 K HA 0.706 5.015 4.320 -0.017 0.000 0.257 70 K C -2.069 174.551 176.600 0.033 0.000 0.939 70 K CA -0.600 55.535 56.287 -0.252 0.000 0.809 70 K CB 1.399 33.315 32.500 -0.974 0.000 1.121 70 K HN 0.537 nan 8.250 nan 0.000 0.425 71 V N 4.430 124.401 119.914 0.095 0.000 2.334 71 V HA 0.218 4.328 4.120 -0.017 0.000 0.281 71 V C -0.334 175.789 176.094 0.048 0.000 1.016 71 V CA -0.676 61.689 62.300 0.108 0.000 0.832 71 V CB 1.135 33.041 31.823 0.138 0.000 0.999 71 V HN 0.824 nan 8.190 nan 0.000 0.439 72 E N 5.989 126.229 120.200 0.067 0.000 2.156 72 E HA 0.545 4.884 4.350 -0.017 0.000 0.279 72 E C -1.246 175.365 176.600 0.018 0.000 0.965 72 E CA -0.578 55.828 56.400 0.010 0.000 0.789 72 E CB 1.264 30.981 29.700 0.028 0.000 1.098 72 E HN 0.656 nan 8.360 nan 0.000 0.397 73 I N 3.910 124.466 120.570 -0.022 0.000 2.362 73 I HA 0.156 4.316 4.170 -0.017 0.000 0.289 73 I C -0.606 175.510 176.117 -0.001 0.000 0.994 73 I CA -0.919 60.356 61.300 -0.041 0.000 1.158 73 I CB 1.656 39.584 38.000 -0.119 0.000 1.315 73 I HN 0.446 nan 8.210 nan 0.000 0.451 74 D N 5.105 125.519 120.400 0.023 0.000 2.619 74 D HA 0.030 4.660 4.640 -0.017 0.000 0.224 74 D C 1.618 177.947 176.300 0.050 0.000 1.133 74 D CA 0.069 54.108 54.000 0.064 0.000 1.017 74 D CB 0.584 41.435 40.800 0.085 0.000 1.077 74 D HN 0.638 nan 8.370 nan 0.000 0.503 75 T N -1.797 112.788 114.554 0.052 0.000 2.867 75 T HA -0.185 4.155 4.350 -0.017 0.000 0.268 75 T C 1.724 176.543 174.700 0.198 0.000 1.057 75 T CA 0.684 62.822 62.100 0.064 0.000 1.136 75 T CB 0.227 69.164 68.868 0.116 0.000 0.874 75 T HN 0.193 nan 8.240 nan 0.000 0.466 76 K N 1.000 121.522 120.400 0.204 0.000 2.057 76 K HA -0.045 4.265 4.320 -0.017 0.000 0.206 76 K C 2.528 179.233 176.600 0.175 0.000 1.050 76 K CA 1.398 57.816 56.287 0.219 0.000 0.935 76 K CB -0.273 32.310 32.500 0.138 0.000 0.715 76 K HN 0.339 nan 8.250 nan 0.000 0.439 77 S N 0.041 115.813 115.700 0.120 0.000 2.383 77 S HA -0.153 4.307 4.470 -0.017 0.000 0.227 77 S C 1.536 176.172 174.600 0.060 0.000 1.026 77 S CA 1.049 59.299 58.200 0.083 0.000 0.981 77 S CB -0.439 62.801 63.200 0.068 0.000 0.818 77 S HN 0.419 nan 8.310 nan 0.000 0.472 78 Y N 0.981 121.225 120.300 -0.094 0.000 2.097 78 Y HA -0.211 4.328 4.550 -0.018 0.000 0.282 78 Y C 1.861 177.644 175.900 -0.194 0.000 1.152 78 Y CA 1.389 59.352 58.100 -0.229 0.000 1.136 78 Y CB -0.599 37.600 38.460 -0.435 0.000 0.975 78 Y HN 0.287 nan 8.280 nan 0.000 0.498 79 W N 0.728 122.029 121.300 0.002 0.000 2.381 79 W HA -0.110 4.541 4.660 -0.014 0.000 0.301 79 W C 2.410 178.875 176.519 -0.089 0.000 1.205 79 W CA 1.147 58.451 57.345 -0.068 0.000 1.285 79 W CB -0.169 29.326 29.460 0.059 0.000 1.133 79 W HN -0.108 nan 8.180 nan 0.000 0.521 80 K N 0.147 120.646 120.400 0.165 0.000 2.147 80 K HA -0.110 4.200 4.320 -0.017 0.000 0.205 80 K C 2.175 178.787 176.600 0.020 0.000 1.049 80 K CA 1.303 57.643 56.287 0.088 0.000 0.936 80 K CB -0.493 32.052 32.500 0.075 0.000 0.722 80 K HN 0.106 nan 8.250 nan 0.000 0.446 81 A N 0.974 123.770 122.820 -0.040 0.000 2.067 81 A HA -0.063 4.247 4.320 -0.017 0.000 0.219 81 A C 1.782 179.309 177.584 -0.095 0.000 1.158 81 A CA 1.037 53.030 52.037 -0.074 0.000 0.661 81 A CB -0.296 18.644 19.000 -0.100 0.000 0.801 81 A HN 0.180 nan 8.150 nan 0.000 0.452 82 L N -1.367 119.789 121.223 -0.111 0.000 2.607 82 L HA 0.247 4.577 4.340 -0.017 0.000 0.228 82 L C 1.485 178.367 176.870 0.020 0.000 1.123 82 L CA 0.440 55.241 54.840 -0.066 0.000 0.890 82 L CB 0.023 42.023 42.059 -0.097 0.000 1.103 82 L HN 0.524 nan 8.230 nan 0.000 0.468 83 G N 1.222 110.041 108.800 0.032 0.000 2.147 83 G HA2 -0.283 3.667 3.960 -0.017 0.000 0.244 83 G HA3 -0.283 3.667 3.960 -0.017 0.000 0.244 83 G C -0.001 174.938 174.900 0.065 0.000 1.005 83 G CA 0.000 45.127 45.100 0.044 0.000 0.713 83 G HN 0.309 nan 8.290 nan 0.000 0.515 84 I N 0.699 121.334 120.570 0.108 0.000 2.404 84 I HA 0.465 4.625 4.170 -0.017 0.000 0.293 84 I C 0.580 176.747 176.117 0.083 0.000 0.992 84 I CA -0.745 60.614 61.300 0.098 0.000 1.149 84 I CB 2.078 40.166 38.000 0.148 0.000 1.315 84 I HN 0.093 nan 8.210 nan 0.000 0.446 85 S N 7.667 123.384 115.700 0.027 0.000 2.448 85 S HA 0.433 4.893 4.470 -0.017 0.000 0.279 85 S C -2.174 172.372 174.600 -0.090 0.000 1.195 85 S CA -1.085 57.120 58.200 0.008 0.000 1.051 85 S CB 0.228 63.443 63.200 0.025 0.000 0.948 85 S HN 0.376 nan 8.310 nan 0.000 0.493 86 P HA 0.332 nan 4.420 nan 0.000 0.287 86 P C 0.276 177.391 177.300 -0.307 0.000 1.292 86 P CA -0.754 62.189 63.100 -0.262 0.000 0.879 86 P CB 0.833 32.533 31.700 -0.001 0.000 1.214 87 F N 0.632 120.158 119.950 -0.707 0.000 2.179 87 F HA 0.072 4.595 4.527 -0.006 0.000 0.292 87 F C 0.883 176.435 175.800 -0.413 0.000 1.089 87 F CA 1.002 58.566 58.000 -0.726 0.000 1.295 87 F CB -0.668 37.684 39.000 -1.079 0.000 1.041 87 F HN 0.293 nan 8.300 nan 0.000 0.487 88 H N 0.398 119.372 119.070 -0.159 0.000 2.505 88 H HA 0.172 4.716 4.556 -0.020 0.000 0.351 88 H C 1.221 176.449 175.328 -0.167 0.000 1.151 88 H CA -0.172 55.761 56.048 -0.191 0.000 1.339 88 H CB 0.727 30.535 29.762 0.076 0.000 1.483 88 H HN 0.041 nan 8.280 nan 0.000 0.558 89 E N 1.411 121.531 120.200 -0.134 0.000 2.152 89 E HA -0.073 4.266 4.350 -0.017 0.000 0.192 89 E C 0.361 176.957 176.600 -0.008 0.000 0.983 89 E CA 1.140 57.469 56.400 -0.118 0.000 0.818 89 E CB 0.138 29.710 29.700 -0.214 0.000 0.758 89 E HN 0.771 nan 8.360 nan 0.000 0.467 90 H N -3.436 115.665 119.070 0.052 0.000 2.876 90 H HA 0.597 5.144 4.556 -0.015 0.000 0.284 90 H C -1.476 173.786 175.328 -0.111 0.000 1.445 90 H CA -0.738 55.303 56.048 -0.012 0.000 1.141 90 H CB 0.713 30.460 29.762 -0.024 0.000 1.816 90 H HN -0.064 nan 8.280 nan 0.000 0.511 91 A N 1.052 123.843 122.820 -0.048 0.000 2.342 91 A HA 0.565 4.875 4.320 -0.017 0.000 0.323 91 A C -0.725 176.820 177.584 -0.066 0.000 1.125 91 A CA -0.712 51.096 52.037 -0.381 0.000 0.785 91 A CB 1.190 19.632 19.000 -0.929 0.000 1.221 91 A HN 0.619 nan 8.150 nan 0.000 0.463 92 E N 1.080 121.294 120.200 0.025 0.000 2.266 92 E HA 0.602 4.942 4.350 -0.017 0.000 0.268 92 E C -1.460 175.190 176.600 0.083 0.000 0.879 92 E CA -0.998 55.433 56.400 0.051 0.000 0.762 92 E CB 2.420 32.151 29.700 0.052 0.000 1.199 92 E HN 0.238 nan 8.360 nan 0.000 0.422 93 V N 2.372 122.338 119.914 0.087 0.000 2.407 93 V HA 0.308 4.418 4.120 -0.017 0.000 0.291 93 V C -0.634 175.596 176.094 0.226 0.000 1.018 93 V CA -0.812 61.586 62.300 0.163 0.000 0.842 93 V CB 1.599 33.514 31.823 0.154 0.000 0.996 93 V HN 0.508 nan 8.190 nan 0.000 0.426 94 V N 6.634 126.688 119.914 0.233 0.000 2.448 94 V HA 0.732 4.842 4.120 -0.017 0.000 0.295 94 V C -0.512 175.773 176.094 0.318 0.000 1.025 94 V CA -0.507 61.915 62.300 0.204 0.000 0.859 94 V CB 1.270 33.184 31.823 0.152 0.000 0.988 94 V HN 0.826 nan 8.190 nan 0.000 0.431 95 F N 1.224 121.261 119.950 0.146 0.000 2.686 95 F HA 0.801 5.317 4.527 -0.018 0.000 0.311 95 F C -0.493 175.391 175.800 0.140 0.000 1.128 95 F CA -0.886 57.193 58.000 0.133 0.000 0.946 95 F CB 1.558 40.630 39.000 0.121 0.000 1.336 95 F HN 0.226 nan 8.300 nan 0.000 0.457 96 T N 1.997 116.685 114.554 0.223 0.000 2.795 96 T HA 0.706 5.046 4.350 -0.017 0.000 0.282 96 T C -0.160 174.672 174.700 0.221 0.000 0.980 96 T CA -0.265 61.893 62.100 0.097 0.000 1.012 96 T CB 1.193 70.114 68.868 0.088 0.000 0.936 96 T HN 0.907 nan 8.240 nan 0.000 0.457 97 A N 4.334 127.182 122.820 0.046 0.000 2.328 97 A HA 0.582 4.891 4.320 -0.017 0.000 0.284 97 A C 0.114 177.736 177.584 0.063 0.000 1.160 97 A CA -0.648 51.377 52.037 -0.019 0.000 0.818 97 A CB 0.177 18.860 19.000 -0.530 0.000 1.087 97 A HN 0.772 nan 8.150 nan 0.000 0.504 98 N N 2.118 120.945 118.700 0.213 0.000 2.461 98 N HA 0.168 4.897 4.740 -0.017 0.000 0.284 98 N C -0.818 174.785 175.510 0.155 0.000 1.049 98 N CA -0.463 52.675 53.050 0.147 0.000 0.889 98 N CB 2.013 40.591 38.487 0.151 0.000 1.365 98 N HN 0.563 nan 8.380 nan 0.000 0.499 99 D N 0.135 120.592 120.400 0.095 0.000 2.264 99 D HA -0.115 4.515 4.640 -0.017 0.000 0.208 99 D C 1.709 178.052 176.300 0.073 0.000 0.966 99 D CA 1.134 55.189 54.000 0.091 0.000 0.864 99 D CB 0.192 41.028 40.800 0.061 0.000 0.933 99 D HN 0.534 nan 8.370 nan 0.000 0.499 100 S N -0.594 115.143 115.700 0.062 0.000 2.522 100 S HA 0.092 4.552 4.470 -0.017 0.000 0.227 100 S C 1.299 175.924 174.600 0.041 0.000 0.986 100 S CA 0.292 58.519 58.200 0.045 0.000 0.929 100 S CB -0.135 63.087 63.200 0.037 0.000 0.769 100 S HN 0.138 nan 8.310 nan 0.000 0.529 101 G N 1.730 110.564 108.800 0.056 0.000 2.543 101 G HA2 0.571 4.521 3.960 -0.017 0.000 0.290 101 G HA3 0.571 4.521 3.960 -0.017 0.000 0.290 101 G C -2.887 172.006 174.900 -0.012 0.000 1.310 101 G CA -1.840 43.273 45.100 0.023 0.000 1.025 101 G HN 0.256 nan 8.290 nan 0.000 0.502 102 P HA 0.176 nan 4.420 nan 0.000 0.271 102 P C 0.429 177.635 177.300 -0.156 0.000 1.233 102 P CA -0.341 62.695 63.100 -0.107 0.000 0.789 102 P CB 0.671 32.292 31.700 -0.132 0.000 0.951 103 R N 0.470 120.921 120.500 -0.081 0.000 2.254 103 R HA 0.151 4.481 4.340 -0.017 0.000 0.195 103 R C 0.392 176.715 176.300 0.039 0.000 0.957 103 R CA 0.540 56.657 56.100 0.028 0.000 1.024 103 R CB -0.027 30.309 30.300 0.060 0.000 0.952 103 R HN 0.499 nan 8.270 nan 0.000 0.484 104 R N 0.595 121.030 120.500 -0.108 0.000 2.534 104 R HA 0.388 4.718 4.340 -0.017 0.000 0.301 104 R C -1.317 174.876 176.300 -0.179 0.000 0.961 104 R CA -0.644 55.432 56.100 -0.039 0.000 0.871 104 R CB 1.544 31.827 30.300 -0.029 0.000 1.170 104 R HN -0.095 nan 8.270 nan 0.000 0.446 105 Y N 0.580 120.850 120.300 -0.049 0.000 2.328 105 Y HA 0.306 4.845 4.550 -0.018 0.000 0.336 105 Y C 0.194 176.006 175.900 -0.147 0.000 0.960 105 Y CA -0.653 57.389 58.100 -0.097 0.000 1.134 105 Y CB 2.363 40.762 38.460 -0.101 0.000 1.166 105 Y HN 0.407 nan 8.280 nan 0.000 0.464 106 T N 5.330 119.867 114.554 -0.028 0.000 2.770 106 T HA 0.488 4.828 4.350 -0.017 0.000 0.283 106 T C -0.408 174.237 174.700 -0.092 0.000 0.988 106 T CA -0.519 61.538 62.100 -0.072 0.000 0.957 106 T CB 0.435 69.259 68.868 -0.074 0.000 0.930 106 T HN 0.260 nan 8.240 nan 0.000 0.443 107 I N 3.476 123.979 120.570 -0.112 0.000 2.307 107 I HA 0.538 4.698 4.170 -0.017 0.000 0.289 107 I C 0.395 176.462 176.117 -0.084 0.000 1.021 107 I CA -0.909 60.322 61.300 -0.114 0.000 1.224 107 I CB 0.486 38.413 38.000 -0.121 0.000 1.376 107 I HN 0.644 nan 8.210 nan 0.000 0.470 108 A N 5.695 128.479 122.820 -0.060 0.000 2.330 108 A HA 0.920 5.230 4.320 -0.017 0.000 0.327 108 A C -0.366 177.206 177.584 -0.021 0.000 1.155 108 A CA -0.498 51.511 52.037 -0.047 0.000 0.803 108 A CB 1.415 20.393 19.000 -0.036 0.000 1.208 108 A HN 0.795 nan 8.150 nan 0.000 0.477 109 A N 1.588 124.392 122.820 -0.027 0.000 2.393 109 A HA 0.690 5.000 4.320 -0.017 0.000 0.306 109 A C -1.376 176.214 177.584 0.009 0.000 1.050 109 A CA -0.424 51.616 52.037 0.005 0.000 0.724 109 A CB 1.221 20.197 19.000 -0.040 0.000 1.248 109 A HN 1.502 nan 8.150 nan 0.000 0.424 110 L N 3.119 124.386 121.223 0.073 0.000 2.319 110 L HA 0.671 5.001 4.340 -0.017 0.000 0.281 110 L C -1.246 175.730 176.870 0.176 0.000 1.005 110 L CA -0.251 54.644 54.840 0.093 0.000 0.828 110 L CB 0.971 43.084 42.059 0.088 0.000 1.227 110 L HN 0.621 nan 8.230 nan 0.000 0.415 111 L N 4.311 125.651 121.223 0.195 0.000 2.317 111 L HA 0.705 5.035 4.340 -0.017 0.000 0.281 111 L C -0.050 177.155 176.870 0.559 0.000 1.024 111 L CA -0.360 54.701 54.840 0.369 0.000 0.810 111 L CB 1.711 43.931 42.059 0.268 0.000 1.240 111 L HN 0.619 nan 8.230 nan 0.000 0.427 112 S N 1.868 117.881 115.700 0.521 0.000 2.632 112 S HA 0.453 4.912 4.470 -0.017 0.000 0.289 112 S C -2.082 172.517 174.600 -0.002 0.000 1.115 112 S CA -0.991 57.380 58.200 0.286 0.000 0.889 112 S CB 2.387 65.687 63.200 0.166 0.000 1.116 112 S HN 0.347 nan 8.310 nan 0.000 0.486 113 P HA -0.057 nan 4.420 nan 0.000 0.216 113 P C 0.073 177.219 177.300 -0.257 0.000 1.150 113 P CA 1.428 64.101 63.100 -0.712 0.000 0.837 113 P CB 0.046 31.413 31.700 -0.554 0.000 0.786 114 Y N -1.439 118.820 120.300 -0.068 0.000 2.636 114 Y HA 0.306 4.847 4.550 -0.016 0.000 0.260 114 Y C 0.754 176.715 175.900 0.103 0.000 1.177 114 Y CA -0.196 57.871 58.100 -0.056 0.000 1.209 114 Y CB 0.211 38.529 38.460 -0.237 0.000 1.166 114 Y HN -0.090 nan 8.280 nan 0.000 0.531 115 S N -0.457 115.468 115.700 0.374 0.000 2.550 115 S HA 0.724 5.184 4.470 -0.017 0.000 0.270 115 S C -1.387 173.418 174.600 0.343 0.000 1.145 115 S CA -0.715 57.659 58.200 0.290 0.000 0.852 115 S CB 1.592 64.870 63.200 0.130 0.000 1.119 115 S HN 0.218 nan 8.310 nan 0.000 0.465 116 Y N -1.183 119.182 120.300 0.108 0.000 2.571 116 Y HA 0.863 5.408 4.550 -0.008 0.000 0.341 116 Y C -0.990 174.934 175.900 0.039 0.000 1.076 116 Y CA -0.966 57.171 58.100 0.061 0.000 1.029 116 Y CB 1.213 39.680 38.460 0.012 0.000 1.308 116 Y HN 0.670 nan 8.280 nan 0.000 0.461 117 S N 1.310 117.127 115.700 0.194 0.000 2.513 117 S HA 0.752 5.211 4.470 -0.017 0.000 0.299 117 S C -0.969 173.732 174.600 0.169 0.000 1.087 117 S CA -0.710 57.553 58.200 0.103 0.000 1.012 117 S CB 1.877 65.117 63.200 0.067 0.000 1.044 117 S HN 0.834 nan 8.310 nan 0.000 0.485 118 T N 1.074 115.704 114.554 0.126 0.000 2.916 118 T HA 0.716 5.056 4.350 -0.017 0.000 0.305 118 T C -1.090 173.642 174.700 0.054 0.000 1.119 118 T CA -0.286 61.877 62.100 0.104 0.000 1.008 118 T CB 1.899 70.854 68.868 0.146 0.000 1.129 118 T HN 0.558 nan 8.240 nan 0.000 0.480 119 T N 1.382 115.950 114.554 0.024 0.000 2.883 119 T HA 0.779 5.119 4.350 -0.017 0.000 0.301 119 T C -1.472 173.212 174.700 -0.026 0.000 1.158 119 T CA -0.290 61.812 62.100 0.003 0.000 1.007 119 T CB 1.352 70.221 68.868 0.001 0.000 1.186 119 T HN 0.945 nan 8.240 nan 0.000 0.499 120 A N 2.090 124.888 122.820 -0.037 0.000 2.330 120 A HA 0.762 5.071 4.320 -0.017 0.000 0.327 120 A C -0.978 176.572 177.584 -0.057 0.000 1.155 120 A CA -0.528 51.468 52.037 -0.068 0.000 0.803 120 A CB 1.144 20.097 19.000 -0.078 0.000 1.208 120 A HN 0.707 nan 8.150 nan 0.000 0.477 121 V N 3.220 123.093 119.914 -0.070 0.000 2.326 121 V HA 0.409 4.519 4.120 -0.017 0.000 0.281 121 V C -0.518 175.510 176.094 -0.110 0.000 1.015 121 V CA -0.485 61.772 62.300 -0.072 0.000 0.823 121 V CB 1.114 32.903 31.823 -0.057 0.000 1.009 121 V HN 0.608 nan 8.190 nan 0.000 0.436 122 V N 4.690 124.520 119.914 -0.141 0.000 2.378 122 V HA 0.761 4.871 4.120 -0.017 0.000 0.288 122 V C 0.272 176.252 176.094 -0.190 0.000 1.016 122 V CA -0.203 61.945 62.300 -0.254 0.000 0.840 122 V CB 1.735 33.361 31.823 -0.329 0.000 0.994 122 V HN 1.016 nan 8.190 nan 0.000 0.431 123 T N 1.201 115.645 114.554 -0.183 0.000 2.883 123 T HA 0.595 4.935 4.350 -0.017 0.000 0.296 123 T C -0.651 173.991 174.700 -0.096 0.000 1.117 123 T CA -0.926 61.107 62.100 -0.110 0.000 1.006 123 T CB 2.359 71.183 68.868 -0.074 0.000 1.191 123 T HN 0.378 nan 8.240 nan 0.000 0.508 124 N N 0.000 118.664 118.700 -0.059 0.000 1.763 124 N HA 0.000 4.730 4.740 -0.017 0.000 0.220 124 N CA 0.000 53.028 53.050 -0.036 0.000 0.885 124 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667