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 2wqa_1_D 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 0.000 175.034 174.990 0.073 0.000 1.270 10 C CA 0.000 59.052 59.018 0.056 0.000 1.963 10 C CB 0.000 27.774 27.740 0.056 0.000 2.134 11 P HA 0.027 nan 4.420 nan 0.000 0.219 11 P C -0.085 177.317 177.300 0.170 0.000 1.150 11 P CA 0.780 64.003 63.100 0.206 0.000 0.814 11 P CB 0.257 32.170 31.700 0.355 0.000 0.787 12 L N -0.837 120.342 121.223 -0.074 0.000 2.446 12 L HA 0.466 4.806 4.340 0.001 0.000 0.268 12 L C -1.135 175.683 176.870 -0.088 0.000 0.975 12 L CA -0.815 53.967 54.840 -0.097 0.000 0.848 12 L CB 1.038 42.854 42.059 -0.406 0.000 1.225 12 L HN -0.237 nan 8.230 nan 0.000 0.410 13 M N 4.734 124.304 119.600 -0.050 0.000 2.436 13 M HA 0.696 5.177 4.480 0.001 0.000 0.331 13 M C -1.048 175.176 176.300 -0.126 0.000 1.135 13 M CA -0.851 54.375 55.300 -0.124 0.000 0.987 13 M CB 2.312 34.849 32.600 -0.104 0.000 1.687 13 M HN 0.288 nan 8.290 nan 0.000 0.445 14 V N 2.534 122.341 119.914 -0.178 0.000 2.483 14 V HA 0.441 4.562 4.120 0.001 0.000 0.297 14 V C -0.595 175.408 176.094 -0.151 0.000 1.027 14 V CA -0.821 61.399 62.300 -0.134 0.000 0.855 14 V CB 1.811 33.568 31.823 -0.109 0.000 0.995 14 V HN 0.727 nan 8.190 nan 0.000 0.424 15 K N 3.758 124.091 120.400 -0.112 0.000 2.244 15 K HA 0.807 5.128 4.320 0.001 0.000 0.260 15 K C -1.531 175.016 176.600 -0.089 0.000 0.951 15 K CA -0.443 55.785 56.287 -0.100 0.000 0.826 15 K CB 2.002 34.460 32.500 -0.070 0.000 1.108 15 K HN 0.496 nan 8.250 nan 0.000 0.433 16 V N 5.656 125.506 119.914 -0.108 0.000 2.604 16 V HA 0.505 4.625 4.120 0.001 0.000 0.305 16 V C -0.490 175.525 176.094 -0.132 0.000 1.043 16 V CA -0.915 61.307 62.300 -0.131 0.000 0.888 16 V CB 1.706 33.410 31.823 -0.197 0.000 0.995 16 V HN 0.708 nan 8.190 nan 0.000 0.429 17 L N 2.653 123.812 121.223 -0.106 0.000 2.323 17 L HA 0.648 4.989 4.340 0.001 0.000 0.265 17 L C -0.790 176.036 176.870 -0.072 0.000 1.012 17 L CA -0.629 54.167 54.840 -0.072 0.000 0.820 17 L CB 2.270 44.322 42.059 -0.013 0.000 1.334 17 L HN 0.554 nan 8.230 nan 0.000 0.427 18 D N 0.934 121.324 120.400 -0.017 0.000 2.392 18 D HA 0.340 4.981 4.640 0.001 0.000 0.228 18 D C 0.397 176.804 176.300 0.178 0.000 1.074 18 D CA -0.303 53.754 54.000 0.095 0.000 0.838 18 D CB 2.214 43.099 40.800 0.142 0.000 1.067 18 D HN 0.617 nan 8.370 nan 0.000 0.511 19 A N 3.219 126.184 122.820 0.242 0.000 2.209 19 A HA 0.032 4.352 4.320 0.001 0.000 0.212 19 A C 1.653 179.354 177.584 0.196 0.000 1.158 19 A CA 0.622 52.775 52.037 0.193 0.000 0.742 19 A CB 0.252 19.365 19.000 0.188 0.000 0.790 19 A HN 0.472 nan 8.150 nan 0.000 0.472 20 V N -1.154 118.928 119.914 0.279 0.000 2.599 20 V HA 0.006 4.126 4.120 0.001 0.000 0.237 20 V C 2.274 178.483 176.094 0.193 0.000 1.081 20 V CA 1.316 63.759 62.300 0.239 0.000 1.107 20 V CB -0.483 31.536 31.823 0.327 0.000 0.808 20 V HN 0.430 nan 8.190 nan 0.000 0.486 21 R N 0.524 121.159 120.500 0.225 0.000 2.240 21 R HA 0.265 4.606 4.340 0.001 0.000 0.203 21 R C 1.202 177.572 176.300 0.116 0.000 1.011 21 R CA 0.695 56.890 56.100 0.157 0.000 1.007 21 R CB 0.026 30.424 30.300 0.164 0.000 0.911 21 R HN 0.582 nan 8.270 nan 0.000 0.468 22 G N 1.360 110.231 108.800 0.119 0.000 2.385 22 G HA2 -0.255 3.706 3.960 0.001 0.000 0.294 22 G HA3 -0.255 3.706 3.960 0.001 0.000 0.294 22 G C -0.301 174.640 174.900 0.068 0.000 1.070 22 G CA 0.366 45.517 45.100 0.084 0.000 1.172 22 G HN 0.456 nan 8.290 nan 0.000 0.516 23 S N -1.391 114.350 115.700 0.068 0.000 2.636 23 S HA 0.831 5.302 4.470 0.001 0.000 0.266 23 S C -3.244 171.374 174.600 0.030 0.000 1.147 23 S CA -0.944 57.286 58.200 0.050 0.000 0.815 23 S CB 1.994 65.231 63.200 0.061 0.000 1.119 23 S HN 0.221 nan 8.310 nan 0.000 0.470 24 P HA 0.361 nan 4.420 nan 0.000 0.268 24 P C -0.836 176.443 177.300 -0.036 0.000 1.208 24 P CA -0.010 63.079 63.100 -0.020 0.000 0.777 24 P CB 0.152 31.845 31.700 -0.011 0.000 0.875 25 A N 3.751 126.483 122.820 -0.148 0.000 2.415 25 A HA 0.399 4.720 4.320 0.001 0.000 0.309 25 A C 0.553 178.060 177.584 -0.129 0.000 1.356 25 A CA -0.586 51.273 52.037 -0.297 0.000 0.998 25 A CB -1.209 17.330 19.000 -0.768 0.000 1.145 25 A HN 0.624 nan 8.150 nan 0.000 0.545 26 I N -0.247 120.348 120.570 0.042 0.000 2.638 26 I HA 0.365 4.535 4.170 0.001 0.000 0.286 26 I C 0.480 176.634 176.117 0.063 0.000 1.088 26 I CA -0.259 61.064 61.300 0.039 0.000 1.397 26 I CB 0.272 38.301 38.000 0.047 0.000 1.414 26 I HN 0.709 nan 8.210 nan 0.000 0.566 27 N N 1.876 120.588 118.700 0.020 0.000 2.693 27 N HA -0.150 4.591 4.740 0.001 0.000 0.249 27 N C -0.681 174.844 175.510 0.025 0.000 1.119 27 N CA 1.017 54.080 53.050 0.022 0.000 0.717 27 N CB -1.058 37.448 38.487 0.032 0.000 1.071 27 N HN 0.505 nan 8.380 nan 0.000 0.555 28 V N 0.288 120.185 119.914 -0.028 0.000 2.446 28 V HA 0.419 4.540 4.120 0.001 0.000 0.276 28 V C 1.076 177.148 176.094 -0.037 0.000 1.030 28 V CA -0.233 62.028 62.300 -0.065 0.000 1.033 28 V CB 0.916 32.614 31.823 -0.209 0.000 0.993 28 V HN 0.350 nan 8.190 nan 0.000 0.477 29 A N 5.791 128.616 122.820 0.007 0.000 2.454 29 A HA 0.555 4.876 4.320 0.001 0.000 0.260 29 A C -0.212 177.423 177.584 0.085 0.000 1.106 29 A CA -0.154 51.919 52.037 0.061 0.000 0.780 29 A CB 0.220 19.294 19.000 0.123 0.000 1.044 29 A HN 0.701 nan 8.150 nan 0.000 0.498 30 V N 3.984 123.933 119.914 0.058 0.000 2.495 30 V HA 0.386 4.507 4.120 0.001 0.000 0.298 30 V C -0.819 175.273 176.094 -0.004 0.000 1.031 30 V CA -0.470 61.849 62.300 0.032 0.000 0.871 30 V CB 1.537 33.325 31.823 -0.058 0.000 0.988 30 V HN 0.933 nan 8.190 nan 0.000 0.432 31 H N 2.142 121.116 119.070 -0.160 0.000 2.991 31 H HA 0.549 5.105 4.556 0.001 0.000 0.304 31 H C -0.558 174.464 175.328 -0.509 0.000 1.040 31 H CA -0.349 55.507 56.048 -0.321 0.000 1.410 31 H CB 1.671 31.291 29.762 -0.236 0.000 1.529 31 H HN 0.440 nan 8.280 nan 0.000 0.509 32 V N 4.560 124.223 119.914 -0.418 0.000 2.509 32 V HA 0.331 4.452 4.120 0.001 0.000 0.284 32 V C -0.192 175.634 176.094 -0.446 0.000 1.047 32 V CA -0.361 61.786 62.300 -0.254 0.000 0.952 32 V CB 0.335 32.164 31.823 0.010 0.000 0.988 32 V HN 0.483 nan 8.190 nan 0.000 0.469 33 F N 3.115 123.175 119.950 0.183 0.000 2.561 33 F HA 0.771 5.298 4.527 0.001 0.000 0.321 33 F C 0.346 176.385 175.800 0.399 0.000 1.065 33 F CA -0.952 57.220 58.000 0.287 0.000 0.934 33 F CB 1.832 40.937 39.000 0.175 0.000 1.215 33 F HN 0.491 nan 8.300 nan 0.000 0.471 34 R N 0.780 121.590 120.500 0.516 0.000 2.832 34 R HA 0.619 4.960 4.340 0.001 0.000 0.271 34 R C -1.300 175.003 176.300 0.005 0.000 0.996 34 R CA -1.171 54.976 56.100 0.078 0.000 0.977 34 R CB 1.894 32.023 30.300 -0.285 0.000 1.168 34 R HN 0.597 nan 8.270 nan 0.000 0.482 35 K N 1.280 121.454 120.400 -0.377 0.000 2.227 35 K HA 0.384 4.704 4.320 0.001 0.000 0.280 35 K C -0.609 175.752 176.600 -0.397 0.000 1.041 35 K CA -0.398 55.518 56.287 -0.620 0.000 0.905 35 K CB 1.471 33.450 32.500 -0.869 0.000 1.068 35 K HN 0.725 nan 8.250 nan 0.000 0.470 36 A N 3.046 125.660 122.820 -0.343 0.000 2.332 36 A HA 0.400 4.721 4.320 0.001 0.000 0.258 36 A C 1.160 178.622 177.584 -0.203 0.000 1.087 36 A CA 0.352 52.266 52.037 -0.205 0.000 0.802 36 A CB 0.652 19.569 19.000 -0.139 0.000 1.042 36 A HN 0.970 nan 8.150 nan 0.000 0.489 37 A N 0.631 123.367 122.820 -0.139 0.000 1.997 37 A HA -0.218 4.102 4.320 0.001 0.000 0.221 37 A C 1.512 179.024 177.584 -0.119 0.000 1.172 37 A CA 2.268 54.234 52.037 -0.118 0.000 0.645 37 A CB -0.576 18.376 19.000 -0.080 0.000 0.813 37 A HN 0.899 nan 8.150 nan 0.000 0.454 38 D N -2.955 117.374 120.400 -0.119 0.000 2.346 38 D HA 0.049 4.690 4.640 0.001 0.000 0.206 38 D C -0.552 175.667 176.300 -0.135 0.000 1.001 38 D CA 0.876 54.812 54.000 -0.105 0.000 0.871 38 D CB -0.065 40.689 40.800 -0.077 0.000 0.943 38 D HN 0.293 nan 8.370 nan 0.000 0.518 39 D N -0.069 120.209 120.400 -0.204 0.000 3.069 39 D HA -0.085 4.555 4.640 0.001 0.000 0.199 39 D C -0.130 175.971 176.300 -0.331 0.000 1.029 39 D CA 0.847 54.678 54.000 -0.282 0.000 0.869 39 D CB -1.627 39.056 40.800 -0.196 0.000 1.035 39 D HN 0.470 nan 8.370 nan 0.000 0.453 40 T N -3.628 110.719 114.554 -0.346 0.000 2.678 40 T HA 0.791 5.142 4.350 0.001 0.000 0.260 40 T C -0.544 173.858 174.700 -0.496 0.000 0.932 40 T CA -0.801 61.114 62.100 -0.308 0.000 1.043 40 T CB 1.631 70.461 68.868 -0.064 0.000 1.413 40 T HN 0.075 nan 8.240 nan 0.000 0.568 41 W N 0.639 121.912 121.300 -0.044 0.000 2.785 41 W HA 0.559 5.220 4.660 0.002 0.000 0.333 41 W C -0.408 176.190 176.519 0.131 0.000 1.062 41 W CA -0.734 56.621 57.345 0.017 0.000 1.233 41 W CB 1.286 30.701 29.460 -0.075 0.000 1.413 41 W HN 0.489 nan 8.180 nan 0.000 0.489 42 E N 3.679 124.111 120.200 0.387 0.000 2.227 42 E HA 0.198 4.549 4.350 0.001 0.000 0.282 42 E C -2.191 174.692 176.600 0.471 0.000 1.015 42 E CA -2.042 54.560 56.400 0.337 0.000 0.823 42 E CB 0.978 30.823 29.700 0.243 0.000 1.081 42 E HN 0.044 nan 8.360 nan 0.000 0.396 43 P HA -0.037 nan 4.420 nan 0.000 0.263 43 P C 0.278 177.635 177.300 0.094 0.000 1.345 43 P CA 0.156 63.365 63.100 0.182 0.000 1.119 43 P CB -0.376 31.409 31.700 0.142 0.000 1.363 44 F N 4.042 123.981 119.950 -0.018 0.000 2.098 44 F HA 0.156 4.684 4.527 0.001 0.000 0.294 44 F C 0.726 176.487 175.800 -0.065 0.000 1.107 44 F CA 1.298 59.315 58.000 0.028 0.000 1.234 44 F CB 0.181 39.276 39.000 0.159 0.000 1.002 44 F HN 0.324 nan 8.300 nan 0.000 0.472 45 A N -0.922 121.800 122.820 -0.163 0.000 2.593 45 A HA 0.711 5.032 4.320 0.001 0.000 0.290 45 A C -0.976 176.427 177.584 -0.302 0.000 1.126 45 A CA 0.017 51.875 52.037 -0.298 0.000 0.695 45 A CB 0.921 19.749 19.000 -0.287 0.000 1.290 45 A HN 0.503 nan 8.150 nan 0.000 0.414 46 S N -1.136 114.373 115.700 -0.318 0.000 2.565 46 S HA 0.888 5.358 4.470 0.001 0.000 0.274 46 S C -0.264 174.155 174.600 -0.302 0.000 1.144 46 S CA 0.028 57.983 58.200 -0.408 0.000 0.849 46 S CB 1.018 63.781 63.200 -0.729 0.000 1.103 46 S HN 2.550 nan 8.310 nan 0.000 0.455 47 G N 0.930 109.569 108.800 -0.269 0.000 2.578 47 G HA2 0.685 4.646 3.960 0.001 0.000 0.302 47 G HA3 0.685 4.646 3.960 0.001 0.000 0.302 47 G C -2.187 172.642 174.900 -0.118 0.000 1.243 47 G CA -0.909 44.090 45.100 -0.168 0.000 0.843 47 G HN 0.765 nan 8.290 nan 0.000 0.486 48 K N 0.221 120.573 120.400 -0.081 0.000 2.469 48 K HA 0.562 4.883 4.320 0.001 0.000 0.254 48 K C -0.513 176.052 176.600 -0.059 0.000 0.939 48 K CA -0.709 55.547 56.287 -0.053 0.000 0.812 48 K CB 2.246 34.728 32.500 -0.030 0.000 1.301 48 K HN 0.780 nan 8.250 nan 0.000 0.433 49 T N -0.933 113.583 114.554 -0.062 0.000 2.926 49 T HA 0.116 4.467 4.350 0.001 0.000 0.307 49 T C 0.817 175.493 174.700 -0.040 0.000 1.059 49 T CA -0.629 61.429 62.100 -0.070 0.000 1.122 49 T CB 0.915 69.727 68.868 -0.093 0.000 0.972 49 T HN 0.594 nan 8.240 nan 0.000 0.545 50 S N 1.243 116.925 115.700 -0.029 0.000 2.598 50 S HA 0.214 4.685 4.470 0.001 0.000 0.267 50 S C 1.201 175.799 174.600 -0.002 0.000 1.189 50 S CA -0.455 57.742 58.200 -0.005 0.000 1.010 50 S CB 0.330 63.542 63.200 0.020 0.000 1.084 50 S HN 0.851 nan 8.310 nan 0.000 0.541 51 E N 0.049 120.254 120.200 0.008 0.000 2.333 51 E HA -0.088 4.262 4.350 0.001 0.000 0.198 51 E C 1.590 178.196 176.600 0.010 0.000 1.007 51 E CA 1.206 57.612 56.400 0.010 0.000 0.845 51 E CB -0.185 29.521 29.700 0.011 0.000 0.766 51 E HN 0.716 nan 8.360 nan 0.000 0.507 52 S N -2.252 113.455 115.700 0.011 0.000 2.524 52 S HA 0.284 4.754 4.470 0.001 0.000 0.215 52 S C 1.490 176.085 174.600 -0.008 0.000 0.986 52 S CA 0.121 58.328 58.200 0.012 0.000 0.911 52 S CB 0.902 64.121 63.200 0.031 0.000 0.805 52 S HN 0.354 nan 8.310 nan 0.000 0.501 53 G N 0.715 109.501 108.800 -0.025 0.000 2.157 53 G HA2 -0.228 3.733 3.960 0.001 0.000 0.248 53 G HA3 -0.228 3.733 3.960 0.001 0.000 0.248 53 G C -0.283 174.565 174.900 -0.087 0.000 0.979 53 G CA 0.060 45.122 45.100 -0.062 0.000 0.650 53 G HN 0.578 nan 8.290 nan 0.000 0.529 54 E N -0.669 119.483 120.200 -0.080 0.000 2.242 54 E HA 0.662 5.013 4.350 0.001 0.000 0.275 54 E C -0.075 176.392 176.600 -0.222 0.000 1.002 54 E CA -0.726 55.564 56.400 -0.184 0.000 0.841 54 E CB 1.720 31.297 29.700 -0.206 0.000 1.109 54 E HN 0.147 nan 8.360 nan 0.000 0.394 55 L N 4.573 125.606 121.223 -0.317 0.000 2.387 55 L HA 0.260 4.600 4.340 0.001 0.000 0.259 55 L C -0.750 175.943 176.870 -0.294 0.000 1.050 55 L CA -0.483 54.215 54.840 -0.236 0.000 0.922 55 L CB -0.102 41.860 42.059 -0.161 0.000 1.280 55 L HN 0.573 nan 8.230 nan 0.000 0.449 56 H N 2.255 121.292 119.070 -0.055 0.000 2.547 56 H HA 0.235 4.792 4.556 0.001 0.000 0.362 56 H C 0.903 176.192 175.328 -0.065 0.000 1.181 56 H CA 0.469 56.484 56.048 -0.054 0.000 1.376 56 H CB 1.556 31.293 29.762 -0.041 0.000 1.488 56 H HN 0.731 nan 8.280 nan 0.000 0.583 57 G N 1.731 110.566 108.800 0.058 0.000 2.225 57 G HA2 -0.248 3.713 3.960 0.001 0.000 0.264 57 G HA3 -0.248 3.713 3.960 0.001 0.000 0.264 57 G C 0.914 175.774 174.900 -0.067 0.000 1.060 57 G CA 0.428 45.524 45.100 -0.008 0.000 0.833 57 G HN 0.563 nan 8.290 nan 0.000 0.498 58 L N -1.203 119.963 121.223 -0.096 0.000 2.044 58 L HA 0.261 4.601 4.340 0.001 0.000 0.205 58 L C 1.774 178.538 176.870 -0.176 0.000 1.075 58 L CA 2.080 56.834 54.840 -0.143 0.000 0.747 58 L CB 0.046 42.015 42.059 -0.150 0.000 0.903 58 L HN 0.469 nan 8.230 nan 0.000 0.435 59 T N -2.407 112.057 114.554 -0.151 0.000 2.681 59 T HA 0.433 4.783 4.350 0.001 0.000 0.296 59 T C -1.058 173.615 174.700 -0.046 0.000 1.157 59 T CA -0.265 61.757 62.100 -0.130 0.000 1.025 59 T CB 1.629 70.469 68.868 -0.046 0.000 1.441 59 T HN 0.170 nan 8.240 nan 0.000 0.504 60 T N -0.555 114.019 114.554 0.035 0.000 2.908 60 T HA 0.527 4.878 4.350 0.001 0.000 0.290 60 T C 0.981 175.793 174.700 0.186 0.000 1.034 60 T CA -0.690 61.459 62.100 0.082 0.000 1.010 60 T CB 1.734 70.636 68.868 0.057 0.000 1.068 60 T HN 0.619 nan 8.240 nan 0.000 0.481 61 E N 0.593 120.900 120.200 0.178 0.000 2.108 61 E HA -0.255 4.096 4.350 0.001 0.000 0.203 61 E C 1.829 178.554 176.600 0.208 0.000 1.022 61 E CA 1.739 58.269 56.400 0.216 0.000 0.823 61 E CB 0.007 29.793 29.700 0.143 0.000 0.744 61 E HN 0.678 nan 8.360 nan 0.000 0.456 62 E N 0.600 120.893 120.200 0.154 0.000 2.035 62 E HA -0.229 4.122 4.350 0.001 0.000 0.204 62 E C 2.027 178.738 176.600 0.185 0.000 1.025 62 E CA 1.476 57.957 56.400 0.136 0.000 0.835 62 E CB -0.235 29.521 29.700 0.094 0.000 0.764 62 E HN 0.395 nan 8.360 nan 0.000 0.457 63 E N -0.315 120.020 120.200 0.224 0.000 2.106 63 E HA -0.112 4.239 4.350 0.001 0.000 0.192 63 E C 0.770 177.693 176.600 0.538 0.000 0.984 63 E CA -0.086 56.506 56.400 0.319 0.000 0.806 63 E CB -0.145 29.695 29.700 0.234 0.000 0.750 63 E HN 0.040 nan 8.360 nan 0.000 0.458 64 F N 3.044 123.185 119.950 0.318 0.000 2.624 64 F HA -0.020 4.508 4.527 0.002 0.000 0.352 64 F C 0.552 176.434 175.800 0.137 0.000 1.275 64 F CA -0.858 57.255 58.000 0.188 0.000 1.220 64 F CB -0.999 38.067 39.000 0.110 0.000 1.674 64 F HN -0.275 nan 8.300 nan 0.000 0.683 65 V N 1.795 121.855 119.914 0.244 0.000 3.653 65 V HA 0.385 4.505 4.120 0.001 0.000 0.282 65 V C 0.204 176.307 176.094 0.015 0.000 0.993 65 V CA -0.811 61.550 62.300 0.102 0.000 0.986 65 V CB 0.682 32.573 31.823 0.114 0.000 1.249 65 V HN 0.535 nan 8.190 nan 0.000 0.423 66 E N 0.117 120.307 120.200 -0.016 0.000 2.280 66 E HA 0.712 5.063 4.350 0.001 0.000 0.264 66 E C 0.006 176.532 176.600 -0.123 0.000 1.064 66 E CA -0.078 56.294 56.400 -0.047 0.000 0.900 66 E CB 1.321 30.994 29.700 -0.045 0.000 1.123 66 E HN 1.693 nan 8.360 nan 0.000 0.418 67 G N 0.751 109.450 108.800 -0.168 0.000 2.369 67 G HA2 0.131 4.092 3.960 0.001 0.000 0.295 67 G HA3 0.131 4.092 3.960 0.001 0.000 0.295 67 G C -1.265 173.396 174.900 -0.399 0.000 1.298 67 G CA -0.705 44.202 45.100 -0.322 0.000 0.940 67 G HN 0.495 nan 8.290 nan 0.000 0.536 68 I N 0.596 120.910 120.570 -0.427 0.000 2.474 68 I HA 0.545 4.716 4.170 0.001 0.000 0.287 68 I C -0.369 175.473 176.117 -0.459 0.000 1.048 68 I CA -0.085 61.017 61.300 -0.329 0.000 1.383 68 I CB 0.649 38.510 38.000 -0.232 0.000 1.412 68 I HN 0.445 nan 8.210 nan 0.000 0.531 69 Y N 4.242 124.369 120.300 -0.288 0.000 2.477 69 Y HA 0.536 5.087 4.550 0.001 0.000 0.347 69 Y C -0.162 175.584 175.900 -0.258 0.000 0.981 69 Y CA -1.019 56.906 58.100 -0.292 0.000 1.033 69 Y CB 1.932 39.990 38.460 -0.671 0.000 1.245 69 Y HN 0.365 nan 8.280 nan 0.000 0.455 70 K N 2.143 122.612 120.400 0.116 0.000 2.450 70 K HA 0.648 4.969 4.320 0.001 0.000 0.257 70 K C -1.881 174.767 176.600 0.078 0.000 0.953 70 K CA -0.527 55.718 56.287 -0.071 0.000 0.844 70 K CB 1.130 33.238 32.500 -0.654 0.000 1.103 70 K HN 0.509 nan 8.250 nan 0.000 0.429 71 V N 4.260 124.261 119.914 0.145 0.000 2.364 71 V HA 0.221 4.342 4.120 0.001 0.000 0.272 71 V C -0.231 175.888 176.094 0.042 0.000 1.036 71 V CA -0.462 61.911 62.300 0.122 0.000 0.880 71 V CB 1.086 33.014 31.823 0.177 0.000 0.991 71 V HN 0.781 nan 8.190 nan 0.000 0.460 72 E N 5.371 125.584 120.200 0.023 0.000 2.129 72 E HA 0.504 4.855 4.350 0.001 0.000 0.268 72 E C -1.117 175.457 176.600 -0.044 0.000 0.900 72 E CA -0.563 55.804 56.400 -0.055 0.000 0.755 72 E CB 1.192 30.847 29.700 -0.075 0.000 1.117 72 E HN 0.642 nan 8.360 nan 0.000 0.410 73 I N 3.592 124.118 120.570 -0.074 0.000 2.321 73 I HA 0.128 4.299 4.170 0.001 0.000 0.291 73 I C -0.120 175.969 176.117 -0.046 0.000 0.998 73 I CA -0.753 60.506 61.300 -0.069 0.000 1.227 73 I CB 1.283 39.214 38.000 -0.115 0.000 1.368 73 I HN 0.465 nan 8.210 nan 0.000 0.466 74 D N 5.011 125.396 120.400 -0.024 0.000 2.402 74 D HA 0.045 4.686 4.640 0.001 0.000 0.235 74 D C 1.232 177.522 176.300 -0.016 0.000 1.226 74 D CA -0.056 53.947 54.000 0.006 0.000 0.918 74 D CB 0.890 41.693 40.800 0.004 0.000 1.043 74 D HN 0.682 nan 8.370 nan 0.000 0.506 75 T N 0.696 115.249 114.554 -0.002 0.000 3.010 75 T HA -0.022 4.328 4.350 0.001 0.000 0.252 75 T C 1.804 176.562 174.700 0.097 0.000 1.047 75 T CA 0.316 62.406 62.100 -0.018 0.000 1.140 75 T CB 0.026 68.912 68.868 0.030 0.000 0.885 75 T HN 0.241 nan 8.240 nan 0.000 0.464 76 K N 1.221 121.700 120.400 0.131 0.000 2.034 76 K HA -0.148 4.173 4.320 0.001 0.000 0.214 76 K C 2.606 179.283 176.600 0.128 0.000 1.051 76 K CA 1.883 58.260 56.287 0.149 0.000 0.931 76 K CB -0.396 32.145 32.500 0.067 0.000 0.715 76 K HN 0.350 nan 8.250 nan 0.000 0.446 77 S N -0.039 115.707 115.700 0.077 0.000 2.359 77 S HA -0.195 4.276 4.470 0.001 0.000 0.224 77 S C 1.627 176.253 174.600 0.044 0.000 1.035 77 S CA 1.418 59.651 58.200 0.054 0.000 1.018 77 S CB -0.544 62.679 63.200 0.038 0.000 0.876 77 S HN 0.386 nan 8.310 nan 0.000 0.448 78 Y N 0.736 120.961 120.300 -0.126 0.000 2.114 78 Y HA -0.255 4.297 4.550 0.002 0.000 0.282 78 Y C 1.906 177.696 175.900 -0.183 0.000 1.165 78 Y CA 1.525 59.472 58.100 -0.254 0.000 1.148 78 Y CB -0.466 37.697 38.460 -0.494 0.000 0.972 78 Y HN 0.324 nan 8.280 nan 0.000 0.504 79 W N -0.028 121.316 121.300 0.072 0.000 2.494 79 W HA -0.017 4.643 4.660 -0.000 0.000 0.286 79 W C 2.463 178.962 176.519 -0.033 0.000 1.218 79 W CA 0.550 57.899 57.345 0.007 0.000 1.313 79 W CB -0.144 29.370 29.460 0.090 0.000 1.105 79 W HN -0.194 nan 8.180 nan 0.000 0.561 80 K N 0.483 121.006 120.400 0.206 0.000 2.057 80 K HA -0.140 4.181 4.320 0.001 0.000 0.207 80 K C 2.039 178.671 176.600 0.053 0.000 1.049 80 K CA 1.385 57.738 56.287 0.109 0.000 0.931 80 K CB -0.506 32.040 32.500 0.075 0.000 0.714 80 K HN 0.051 nan 8.250 nan 0.000 0.440 81 A N 0.365 123.189 122.820 0.006 0.000 2.272 81 A HA -0.084 4.237 4.320 0.001 0.000 0.213 81 A C 1.225 178.781 177.584 -0.047 0.000 1.183 81 A CA 1.130 53.144 52.037 -0.038 0.000 0.719 81 A CB -0.089 18.860 19.000 -0.084 0.000 0.771 81 A HN 0.151 nan 8.150 nan 0.000 0.484 82 L N -2.917 118.307 121.223 0.000 0.000 3.259 82 L HA 0.394 4.735 4.340 0.001 0.000 0.292 82 L C 1.459 178.366 176.870 0.062 0.000 1.219 82 L CA 1.017 55.871 54.840 0.023 0.000 1.035 82 L CB 0.592 42.679 42.059 0.047 0.000 1.424 82 L HN 0.466 nan 8.230 nan 0.000 0.603 83 G N -0.340 108.495 108.800 0.059 0.000 2.313 83 G HA2 -0.214 3.747 3.960 0.001 0.000 0.215 83 G HA3 -0.214 3.747 3.960 0.001 0.000 0.215 83 G C 0.499 175.435 174.900 0.061 0.000 1.023 83 G CA -0.104 45.026 45.100 0.050 0.000 0.626 83 G HN 0.132 nan 8.290 nan 0.000 0.503 84 I N 2.432 123.054 120.570 0.086 0.000 2.529 84 I HA 0.379 4.549 4.170 0.001 0.000 0.284 84 I C 1.025 177.191 176.117 0.082 0.000 1.082 84 I CA 0.235 61.578 61.300 0.072 0.000 1.406 84 I CB 1.607 39.626 38.000 0.032 0.000 1.405 84 I HN 0.277 nan 8.210 nan 0.000 0.548 85 S N 8.890 124.629 115.700 0.066 0.000 2.494 85 S HA 0.300 4.771 4.470 0.001 0.000 0.312 85 S C -1.882 172.725 174.600 0.012 0.000 1.121 85 S CA -1.304 56.927 58.200 0.052 0.000 1.068 85 S CB -0.042 63.191 63.200 0.055 0.000 1.141 85 S HN 0.385 nan 8.310 nan 0.000 0.527 86 P HA 0.175 nan 4.420 nan 0.000 0.274 86 P C 0.428 177.549 177.300 -0.298 0.000 1.246 86 P CA -0.631 62.358 63.100 -0.185 0.000 0.795 86 P CB 0.488 32.223 31.700 0.058 0.000 1.006 87 F N 0.559 120.030 119.950 -0.799 0.000 2.187 87 F HA 0.005 4.533 4.527 0.001 0.000 0.295 87 F C 0.951 176.470 175.800 -0.468 0.000 1.091 87 F CA 0.907 58.454 58.000 -0.755 0.000 1.308 87 F CB -0.430 37.888 39.000 -1.136 0.000 1.030 87 F HN 0.302 nan 8.300 nan 0.000 0.487 88 H N 0.642 119.675 119.070 -0.061 0.000 2.548 88 H HA 0.154 4.710 4.556 0.001 0.000 0.331 88 H C 1.175 176.402 175.328 -0.167 0.000 1.093 88 H CA -0.304 55.684 56.048 -0.099 0.000 1.367 88 H CB 0.848 30.671 29.762 0.101 0.000 1.455 88 H HN 0.056 nan 8.280 nan 0.000 0.519 89 E N 2.321 122.403 120.200 -0.197 0.000 2.153 89 E HA -0.115 4.236 4.350 0.001 0.000 0.194 89 E C 0.327 176.775 176.600 -0.254 0.000 0.988 89 E CA 1.327 57.538 56.400 -0.314 0.000 0.811 89 E CB -0.029 29.336 29.700 -0.558 0.000 0.746 89 E HN 0.831 nan 8.360 nan 0.000 0.466 90 H N -3.986 115.079 119.070 -0.009 0.000 2.895 90 H HA 0.516 5.072 4.556 0.001 0.000 0.258 90 H C -1.447 173.738 175.328 -0.239 0.000 1.423 90 H CA -0.540 55.447 56.048 -0.102 0.000 1.235 90 H CB 0.375 30.082 29.762 -0.091 0.000 1.818 90 H HN -0.020 nan 8.280 nan 0.000 0.457 91 A N 0.898 123.633 122.820 -0.141 0.000 2.305 91 A HA 0.516 4.837 4.320 0.001 0.000 0.322 91 A C -0.467 177.047 177.584 -0.116 0.000 1.187 91 A CA -0.573 51.219 52.037 -0.409 0.000 0.825 91 A CB 0.984 19.567 19.000 -0.696 0.000 1.164 91 A HN 0.611 nan 8.150 nan 0.000 0.498 92 E N 1.498 121.688 120.200 -0.016 0.000 2.331 92 E HA 0.410 4.761 4.350 0.001 0.000 0.243 92 E C -1.144 175.514 176.600 0.096 0.000 0.925 92 E CA -0.402 56.007 56.400 0.015 0.000 0.760 92 E CB 1.616 31.318 29.700 0.003 0.000 1.254 92 E HN 0.501 nan 8.360 nan 0.000 0.419 93 V N 2.540 122.525 119.914 0.119 0.000 2.488 93 V HA 0.300 4.420 4.120 0.001 0.000 0.277 93 V C 0.083 176.345 176.094 0.280 0.000 1.046 93 V CA -0.664 61.759 62.300 0.205 0.000 0.986 93 V CB 0.830 32.773 31.823 0.201 0.000 0.989 93 V HN 0.280 nan 8.190 nan 0.000 0.475 94 V N 6.589 126.676 119.914 0.288 0.000 2.483 94 V HA 0.716 4.836 4.120 0.001 0.000 0.297 94 V C -0.535 175.763 176.094 0.340 0.000 1.027 94 V CA -0.427 62.021 62.300 0.247 0.000 0.855 94 V CB 1.034 32.958 31.823 0.169 0.000 0.995 94 V HN 0.862 nan 8.190 nan 0.000 0.424 95 F N 0.914 120.943 119.950 0.133 0.000 2.619 95 F HA 0.761 5.288 4.527 0.001 0.000 0.308 95 F C -0.264 175.593 175.800 0.095 0.000 1.097 95 F CA -0.942 57.117 58.000 0.099 0.000 0.953 95 F CB 1.244 40.286 39.000 0.071 0.000 1.287 95 F HN 0.228 nan 8.300 nan 0.000 0.446 96 T N 2.379 117.035 114.554 0.170 0.000 2.832 96 T HA 0.663 5.014 4.350 0.001 0.000 0.296 96 T C -0.183 174.615 174.700 0.163 0.000 0.968 96 T CA 0.111 62.257 62.100 0.077 0.000 1.107 96 T CB 0.830 69.737 68.868 0.064 0.000 0.916 96 T HN 0.927 nan 8.240 nan 0.000 0.517 97 A N 3.632 126.486 122.820 0.057 0.000 2.371 97 A HA 0.679 5.000 4.320 0.001 0.000 0.311 97 A C 0.419 177.992 177.584 -0.018 0.000 1.068 97 A CA -0.866 51.146 52.037 -0.043 0.000 0.744 97 A CB 0.547 19.258 19.000 -0.481 0.000 1.239 97 A HN 0.788 nan 8.150 nan 0.000 0.435 98 N N 0.890 119.659 118.700 0.116 0.000 2.776 98 N HA -0.158 4.582 4.740 0.001 0.000 0.250 98 N C 0.187 175.712 175.510 0.025 0.000 1.112 98 N CA 1.382 54.458 53.050 0.043 0.000 0.733 98 N CB -0.955 37.470 38.487 -0.104 0.000 1.097 98 N HN 0.928 nan 8.380 nan 0.000 0.558 99 D N -0.612 119.816 120.400 0.047 0.000 2.363 99 D HA 0.003 4.644 4.640 0.001 0.000 0.226 99 D C 0.423 176.737 176.300 0.024 0.000 1.020 99 D CA 0.767 54.782 54.000 0.025 0.000 0.892 99 D CB -0.260 40.556 40.800 0.026 0.000 0.900 99 D HN 0.346 nan 8.370 nan 0.000 0.531 100 S N -1.515 114.203 115.700 0.030 0.000 2.665 100 S HA 0.599 5.069 4.470 0.001 0.000 0.235 100 S C 0.862 175.471 174.600 0.015 0.000 1.084 100 S CA -0.318 57.894 58.200 0.019 0.000 1.151 100 S CB 0.488 63.699 63.200 0.019 0.000 1.151 100 S HN 0.522 nan 8.310 nan 0.000 0.461 101 G N 2.523 111.332 108.800 0.014 0.000 2.596 101 G HA2 -0.161 3.800 3.960 0.001 0.000 0.258 101 G HA3 -0.161 3.800 3.960 0.001 0.000 0.258 101 G C -3.006 171.903 174.900 0.014 0.000 1.207 101 G CA -0.243 44.864 45.100 0.012 0.000 0.954 101 G HN 0.655 nan 8.290 nan 0.000 0.551 102 P HA 0.723 nan 4.420 nan 0.000 0.297 102 P C -0.652 176.637 177.300 -0.018 0.000 1.319 102 P CA -0.189 62.920 63.100 0.014 0.000 0.810 102 P CB 1.552 33.262 31.700 0.016 0.000 0.947 103 R N 1.760 122.243 120.500 -0.028 0.000 2.566 103 R HA 0.369 4.710 4.340 0.001 0.000 0.271 103 R C -0.454 175.733 176.300 -0.188 0.000 1.071 103 R CA -0.629 55.356 56.100 -0.192 0.000 0.915 103 R CB 2.214 32.274 30.300 -0.401 0.000 1.228 103 R HN 0.348 nan 8.270 nan 0.000 0.449 104 R N 3.409 123.794 120.500 -0.192 0.000 2.204 104 R HA 0.232 4.573 4.340 0.001 0.000 0.341 104 R C -0.880 175.331 176.300 -0.148 0.000 1.035 104 R CA -0.401 55.671 56.100 -0.046 0.000 0.887 104 R CB 0.679 30.984 30.300 0.007 0.000 1.114 104 R HN 0.476 nan 8.270 nan 0.000 0.473 105 Y N 0.738 121.092 120.300 0.089 0.000 2.299 105 Y HA 0.202 4.753 4.550 0.001 0.000 0.326 105 Y C 0.900 176.775 175.900 -0.041 0.000 1.164 105 Y CA -0.175 57.926 58.100 0.001 0.000 1.234 105 Y CB 1.596 40.055 38.460 -0.001 0.000 1.219 105 Y HN 0.288 nan 8.280 nan 0.000 0.497 106 T N 4.965 119.548 114.554 0.048 0.000 2.930 106 T HA 0.368 4.719 4.350 0.001 0.000 0.313 106 T C -0.680 173.992 174.700 -0.047 0.000 1.019 106 T CA -0.604 61.491 62.100 -0.008 0.000 1.004 106 T CB 0.199 69.057 68.868 -0.017 0.000 0.987 106 T HN 0.248 nan 8.240 nan 0.000 0.456 107 I N 3.247 123.776 120.570 -0.068 0.000 2.371 107 I HA 0.575 4.746 4.170 0.001 0.000 0.290 107 I C 0.578 176.665 176.117 -0.051 0.000 1.028 107 I CA -0.928 60.328 61.300 -0.074 0.000 1.345 107 I CB 0.300 38.257 38.000 -0.071 0.000 1.407 107 I HN 0.647 nan 8.210 nan 0.000 0.501 108 A N 5.842 128.642 122.820 -0.033 0.000 2.330 108 A HA 0.871 5.192 4.320 0.001 0.000 0.313 108 A C -0.349 177.235 177.584 -0.000 0.000 1.124 108 A CA -0.531 51.491 52.037 -0.024 0.000 0.774 108 A CB 1.269 20.257 19.000 -0.019 0.000 1.198 108 A HN 0.813 nan 8.150 nan 0.000 0.465 109 A N 1.961 124.777 122.820 -0.007 0.000 2.355 109 A HA 0.724 5.045 4.320 0.001 0.000 0.317 109 A C -1.123 176.476 177.584 0.026 0.000 1.094 109 A CA -0.450 51.603 52.037 0.027 0.000 0.764 109 A CB 1.055 20.052 19.000 -0.004 0.000 1.230 109 A HN 1.464 nan 8.150 nan 0.000 0.448 110 L N 3.050 124.322 121.223 0.082 0.000 2.305 110 L HA 0.666 5.006 4.340 0.001 0.000 0.284 110 L C -1.238 175.732 176.870 0.166 0.000 1.013 110 L CA -0.221 54.674 54.840 0.091 0.000 0.819 110 L CB 1.097 43.205 42.059 0.082 0.000 1.227 110 L HN 0.634 nan 8.230 nan 0.000 0.417 111 L N 4.485 125.818 121.223 0.183 0.000 2.322 111 L HA 0.688 5.029 4.340 0.001 0.000 0.281 111 L C -0.234 176.974 176.870 0.564 0.000 1.014 111 L CA -0.333 54.712 54.840 0.342 0.000 0.815 111 L CB 1.767 43.931 42.059 0.176 0.000 1.247 111 L HN 0.633 nan 8.230 nan 0.000 0.421 112 S N 2.096 118.131 115.700 0.557 0.000 2.595 112 S HA 0.425 4.896 4.470 0.001 0.000 0.281 112 S C -2.078 172.568 174.600 0.077 0.000 1.117 112 S CA -0.919 57.468 58.200 0.312 0.000 0.873 112 S CB 2.438 65.737 63.200 0.164 0.000 1.108 112 S HN 0.339 nan 8.310 nan 0.000 0.477 113 P HA -0.080 nan 4.420 nan 0.000 0.216 113 P C 0.034 177.187 177.300 -0.245 0.000 1.150 113 P CA 1.501 64.198 63.100 -0.673 0.000 0.843 113 P CB 0.051 31.432 31.700 -0.532 0.000 0.787 114 Y N -2.053 118.217 120.300 -0.050 0.000 2.660 114 Y HA 0.472 5.022 4.550 0.001 0.000 0.254 114 Y C 0.534 176.481 175.900 0.078 0.000 1.176 114 Y CA -0.131 57.946 58.100 -0.038 0.000 1.195 114 Y CB 0.696 39.055 38.460 -0.168 0.000 1.190 114 Y HN -0.179 nan 8.280 nan 0.000 0.535 115 S N 0.251 116.153 115.700 0.336 0.000 2.556 115 S HA 0.575 5.046 4.470 0.001 0.000 0.280 115 S C -1.833 172.958 174.600 0.317 0.000 1.141 115 S CA -0.556 57.814 58.200 0.284 0.000 0.883 115 S CB 0.477 63.750 63.200 0.123 0.000 1.103 115 S HN 0.223 nan 8.310 nan 0.000 0.453 116 Y N 0.595 120.942 120.300 0.079 0.000 2.562 116 Y HA 0.844 5.395 4.550 0.001 0.000 0.345 116 Y C -0.661 175.249 175.900 0.016 0.000 1.045 116 Y CA -0.708 57.415 58.100 0.039 0.000 1.028 116 Y CB 1.251 39.699 38.460 -0.020 0.000 1.297 116 Y HN 0.714 nan 8.280 nan 0.000 0.463 117 S N 1.190 116.940 115.700 0.083 0.000 2.513 117 S HA 0.781 5.252 4.470 0.001 0.000 0.299 117 S C -1.018 173.661 174.600 0.131 0.000 1.087 117 S CA -0.504 57.704 58.200 0.013 0.000 1.012 117 S CB 1.918 65.120 63.200 0.004 0.000 1.044 117 S HN 1.068 nan 8.310 nan 0.000 0.485 118 T N 1.420 116.036 114.554 0.104 0.000 2.893 118 T HA 0.748 5.099 4.350 0.001 0.000 0.293 118 T C -1.222 173.510 174.700 0.053 0.000 1.027 118 T CA -0.194 61.974 62.100 0.112 0.000 0.988 118 T CB 1.654 70.632 68.868 0.184 0.000 1.043 118 T HN 0.814 nan 8.240 nan 0.000 0.461 119 T N 2.574 117.144 114.554 0.028 0.000 2.916 119 T HA 0.747 5.097 4.350 0.001 0.000 0.305 119 T C -1.115 173.572 174.700 -0.023 0.000 1.119 119 T CA -0.626 61.477 62.100 0.005 0.000 1.008 119 T CB 1.597 70.467 68.868 0.004 0.000 1.129 119 T HN 0.884 nan 8.240 nan 0.000 0.480 120 A N 1.865 124.664 122.820 -0.035 0.000 2.318 120 A HA 0.760 5.080 4.320 0.001 0.000 0.324 120 A C -0.603 176.955 177.584 -0.042 0.000 1.170 120 A CA -0.610 51.389 52.037 -0.064 0.000 0.810 120 A CB 0.879 19.820 19.000 -0.098 0.000 1.198 120 A HN 0.665 nan 8.150 nan 0.000 0.484 121 V N 3.725 123.613 119.914 -0.044 0.000 2.275 121 V HA 0.319 4.440 4.120 0.001 0.000 0.272 121 V C -0.135 175.916 176.094 -0.073 0.000 1.028 121 V CA -0.437 61.837 62.300 -0.045 0.000 0.810 121 V CB 0.932 32.736 31.823 -0.033 0.000 1.043 121 V HN 0.701 nan 8.190 nan 0.000 0.453 122 V N 6.144 125.995 119.914 -0.104 0.000 2.472 122 V HA 0.866 4.987 4.120 0.001 0.000 0.290 122 V C 0.220 176.212 176.094 -0.170 0.000 1.037 122 V CA 0.237 62.407 62.300 -0.217 0.000 0.908 122 V CB 2.174 33.831 31.823 -0.276 0.000 0.985 122 V HN 1.025 nan 8.190 nan 0.000 0.454 123 T N 2.865 117.303 114.554 -0.193 0.000 2.883 123 T HA 0.763 5.113 4.350 0.001 0.000 0.301 123 T C -0.677 173.950 174.700 -0.122 0.000 1.158 123 T CA -0.716 61.311 62.100 -0.122 0.000 1.007 123 T CB 1.996 70.819 68.868 -0.075 0.000 1.186 123 T HN 0.896 nan 8.240 nan 0.000 0.499 124 N N 0.000 118.653 118.700 -0.078 0.000 1.763 124 N HA 0.000 4.741 4.740 0.001 0.000 0.220 124 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 124 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667