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 3cft_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 0.000 174.986 174.990 -0.007 0.000 1.270 10 C CA 0.000 59.019 59.018 0.002 0.000 1.963 10 C CB 0.000 27.742 27.740 0.003 0.000 2.134 11 P HA 0.062 nan 4.420 nan 0.000 0.223 11 P C 0.002 177.259 177.300 -0.072 0.000 1.151 11 P CA 0.748 63.859 63.100 0.018 0.000 0.787 11 P CB 0.354 32.097 31.700 0.071 0.000 0.788 12 L N -0.719 120.380 121.223 -0.206 0.000 2.541 12 L HA 0.552 4.894 4.340 0.003 0.000 0.266 12 L C -1.156 175.648 176.870 -0.110 0.000 0.966 12 L CA -0.576 54.121 54.840 -0.239 0.000 0.871 12 L CB 1.803 43.489 42.059 -0.623 0.000 1.232 12 L HN -0.235 nan 8.230 nan 0.000 0.408 13 M N 5.079 124.651 119.600 -0.046 0.000 2.530 13 M HA 0.690 5.172 4.480 0.003 0.000 0.307 13 M C -1.859 174.428 176.300 -0.020 0.000 1.161 13 M CA -0.643 54.647 55.300 -0.016 0.000 0.903 13 M CB 2.331 34.929 32.600 -0.005 0.000 1.711 13 M HN 0.364 nan 8.290 nan 0.000 0.451 14 V N 3.793 123.698 119.914 -0.016 0.000 2.540 14 V HA 0.561 4.684 4.120 0.003 0.000 0.302 14 V C -0.747 175.330 176.094 -0.027 0.000 1.035 14 V CA -0.817 61.468 62.300 -0.026 0.000 0.873 14 V CB 2.157 33.961 31.823 -0.031 0.000 0.992 14 V HN 0.833 nan 8.190 nan 0.000 0.428 15 K N 2.866 123.246 120.400 -0.033 0.000 2.443 15 K HA 0.816 5.138 4.320 0.003 0.000 0.252 15 K C -1.766 174.803 176.600 -0.052 0.000 0.933 15 K CA -0.469 55.796 56.287 -0.037 0.000 0.792 15 K CB 2.205 34.688 32.500 -0.027 0.000 1.185 15 K HN 0.506 nan 8.250 nan 0.000 0.425 16 V N 5.267 125.134 119.914 -0.078 0.000 2.588 16 V HA 0.495 4.617 4.120 0.003 0.000 0.304 16 V C -0.574 175.449 176.094 -0.118 0.000 1.042 16 V CA -0.922 61.308 62.300 -0.116 0.000 0.877 16 V CB 1.545 33.250 31.823 -0.196 0.000 0.996 16 V HN 0.672 nan 8.190 nan 0.000 0.425 17 L N 3.002 124.174 121.223 -0.086 0.000 2.333 17 L HA 0.682 5.024 4.340 0.003 0.000 0.269 17 L C -0.856 175.990 176.870 -0.041 0.000 1.010 17 L CA -0.572 54.238 54.840 -0.049 0.000 0.818 17 L CB 2.288 44.348 42.059 0.001 0.000 1.306 17 L HN 0.610 nan 8.230 nan 0.000 0.430 18 D N 0.937 121.342 120.400 0.008 0.000 2.381 18 D HA 0.380 5.022 4.640 0.003 0.000 0.235 18 D C 0.290 176.704 176.300 0.190 0.000 1.068 18 D CA -0.407 53.657 54.000 0.106 0.000 0.832 18 D CB 2.252 43.118 40.800 0.110 0.000 1.101 18 D HN 0.584 nan 8.370 nan 0.000 0.515 19 A N 3.270 126.248 122.820 0.263 0.000 2.169 19 A HA 0.046 4.368 4.320 0.003 0.000 0.212 19 A C 1.876 179.586 177.584 0.211 0.000 1.153 19 A CA 0.502 52.663 52.037 0.205 0.000 0.756 19 A CB 0.093 19.208 19.000 0.191 0.000 0.813 19 A HN 0.476 nan 8.150 nan 0.000 0.471 20 V N -0.213 119.887 119.914 0.311 0.000 2.446 20 V HA -0.110 4.012 4.120 0.003 0.000 0.244 20 V C 2.336 178.546 176.094 0.194 0.000 1.039 20 V CA 1.755 64.207 62.300 0.254 0.000 1.045 20 V CB -0.570 31.465 31.823 0.353 0.000 0.681 20 V HN 0.520 nan 8.190 nan 0.000 0.459 21 R N 0.075 120.699 120.500 0.208 0.000 2.312 21 R HA 0.262 4.604 4.340 0.003 0.000 0.205 21 R C 1.387 177.750 176.300 0.104 0.000 0.904 21 R CA 0.608 56.793 56.100 0.142 0.000 1.052 21 R CB 0.225 30.609 30.300 0.140 0.000 1.014 21 R HN 0.527 nan 8.270 nan 0.000 0.503 22 G N 2.492 111.356 108.800 0.106 0.000 2.371 22 G HA2 -0.295 3.667 3.960 0.003 0.000 0.299 22 G HA3 -0.295 3.667 3.960 0.003 0.000 0.299 22 G C -0.128 174.808 174.900 0.060 0.000 1.014 22 G CA 0.763 45.908 45.100 0.075 0.000 1.097 22 G HN 0.451 nan 8.290 nan 0.000 0.512 23 S N -1.309 114.428 115.700 0.062 0.000 2.618 23 S HA 0.875 5.347 4.470 0.003 0.000 0.277 23 S C -2.986 171.629 174.600 0.025 0.000 1.138 23 S CA -1.631 56.596 58.200 0.045 0.000 0.844 23 S CB 3.088 66.322 63.200 0.056 0.000 1.127 23 S HN 0.079 nan 8.310 nan 0.000 0.474 24 P HA 0.292 nan 4.420 nan 0.000 0.267 24 P C -0.874 176.403 177.300 -0.038 0.000 1.200 24 P CA -0.005 63.082 63.100 -0.022 0.000 0.772 24 P CB 0.184 31.875 31.700 -0.015 0.000 0.855 25 A N 4.218 126.957 122.820 -0.134 0.000 2.310 25 A HA 0.386 4.708 4.320 0.003 0.000 0.300 25 A C 0.118 177.603 177.584 -0.165 0.000 1.269 25 A CA -0.404 51.466 52.037 -0.279 0.000 0.909 25 A CB -0.757 17.798 19.000 -0.741 0.000 1.144 25 A HN 0.467 nan 8.150 nan 0.000 0.540 26 I N 2.215 122.794 120.570 0.016 0.000 2.385 26 I HA 0.208 4.381 4.170 0.003 0.000 0.294 26 I C 0.828 176.981 176.117 0.060 0.000 0.988 26 I CA -0.229 61.087 61.300 0.027 0.000 1.265 26 I CB 1.121 39.148 38.000 0.044 0.000 1.388 26 I HN 0.851 nan 8.210 nan 0.000 0.480 27 N N 3.236 121.942 118.700 0.010 0.000 2.776 27 N HA -0.150 4.592 4.740 0.003 0.000 0.249 27 N C -1.006 174.521 175.510 0.028 0.000 1.111 27 N CA 0.333 53.392 53.050 0.015 0.000 0.711 27 N CB -0.771 37.732 38.487 0.027 0.000 1.065 27 N HN 0.288 nan 8.380 nan 0.000 0.556 28 V N 0.524 120.425 119.914 -0.022 0.000 2.432 28 V HA 0.647 4.770 4.120 0.003 0.000 0.271 28 V C 1.140 177.213 176.094 -0.035 0.000 1.046 28 V CA -0.374 61.899 62.300 -0.045 0.000 0.945 28 V CB 1.048 32.749 31.823 -0.204 0.000 0.992 28 V HN 0.423 nan 8.190 nan 0.000 0.471 29 A N 5.460 128.289 122.820 0.014 0.000 2.440 29 A HA 0.600 4.922 4.320 0.003 0.000 0.251 29 A C -0.293 177.309 177.584 0.030 0.000 1.089 29 A CA -0.153 51.895 52.037 0.017 0.000 0.779 29 A CB 0.374 19.445 19.000 0.118 0.000 1.022 29 A HN 0.729 nan 8.150 nan 0.000 0.492 30 V N 3.831 123.702 119.914 -0.072 0.000 2.531 30 V HA 0.387 4.509 4.120 0.003 0.000 0.301 30 V C -0.967 175.005 176.094 -0.202 0.000 1.034 30 V CA -0.527 61.745 62.300 -0.048 0.000 0.865 30 V CB 1.600 33.381 31.823 -0.070 0.000 0.995 30 V HN 0.981 nan 8.190 nan 0.000 0.424 31 H N 2.030 121.050 119.070 -0.083 0.000 2.547 31 H HA 0.720 5.277 4.556 0.003 0.000 0.342 31 H C -0.581 174.574 175.328 -0.289 0.000 1.048 31 H CA -0.495 55.414 56.048 -0.233 0.000 1.204 31 H CB 2.022 31.641 29.762 -0.239 0.000 1.493 31 H HN 0.453 nan 8.280 nan 0.000 0.511 32 V N 4.327 124.086 119.914 -0.258 0.000 2.483 32 V HA 0.424 4.546 4.120 0.003 0.000 0.295 32 V C -0.624 175.324 176.094 -0.243 0.000 1.035 32 V CA -0.681 61.573 62.300 -0.077 0.000 0.896 32 V CB 0.865 32.804 31.823 0.194 0.000 0.986 32 V HN 0.545 nan 8.190 nan 0.000 0.447 33 F N 2.474 122.560 119.950 0.227 0.000 2.563 33 F HA 0.668 5.197 4.527 0.003 0.000 0.316 33 F C 0.215 176.159 175.800 0.239 0.000 1.076 33 F CA -0.750 57.407 58.000 0.262 0.000 0.921 33 F CB 1.910 41.016 39.000 0.177 0.000 1.209 33 F HN 0.248 nan 8.300 nan 0.000 0.462 34 R N 1.763 122.454 120.500 0.318 0.000 2.514 34 R HA 0.347 4.689 4.340 0.003 0.000 0.301 34 R C -0.732 175.530 176.300 -0.064 0.000 0.962 34 R CA -0.979 55.024 56.100 -0.163 0.000 0.882 34 R CB 1.731 31.761 30.300 -0.450 0.000 1.143 34 R HN 0.670 nan 8.270 nan 0.000 0.452 35 K N 2.279 122.466 120.400 -0.355 0.000 2.349 35 K HA 0.222 4.544 4.320 0.003 0.000 0.288 35 K C -0.647 175.703 176.600 -0.418 0.000 1.058 35 K CA -0.118 55.773 56.287 -0.660 0.000 0.953 35 K CB 0.990 32.970 32.500 -0.866 0.000 0.997 35 K HN 0.629 nan 8.250 nan 0.000 0.477 36 A N 3.378 125.991 122.820 -0.345 0.000 2.271 36 A HA 0.445 4.767 4.320 0.003 0.000 0.288 36 A C 1.147 178.599 177.584 -0.219 0.000 1.094 36 A CA 0.239 52.145 52.037 -0.218 0.000 0.828 36 A CB 0.787 19.702 19.000 -0.141 0.000 1.091 36 A HN 0.943 nan 8.150 nan 0.000 0.493 37 A N 0.638 123.365 122.820 -0.154 0.000 1.948 37 A HA -0.198 4.124 4.320 0.003 0.000 0.220 37 A C 1.405 178.910 177.584 -0.131 0.000 1.177 37 A CA 2.265 54.223 52.037 -0.131 0.000 0.636 37 A CB -0.680 18.264 19.000 -0.092 0.000 0.815 37 A HN 0.924 nan 8.150 nan 0.000 0.449 38 D N -1.915 118.409 120.400 -0.127 0.000 2.336 38 D HA 0.068 4.710 4.640 0.003 0.000 0.229 38 D C -0.276 175.927 176.300 -0.162 0.000 1.061 38 D CA 0.695 54.623 54.000 -0.120 0.000 0.875 38 D CB -0.456 40.291 40.800 -0.089 0.000 0.904 38 D HN 0.327 nan 8.370 nan 0.000 0.525 39 D N -0.528 119.732 120.400 -0.234 0.000 3.076 39 D HA -0.153 4.489 4.640 0.003 0.000 0.218 39 D C -0.214 175.839 176.300 -0.413 0.000 1.156 39 D CA 1.443 55.244 54.000 -0.331 0.000 0.921 39 D CB -1.777 38.880 40.800 -0.238 0.000 1.113 39 D HN 0.604 nan 8.370 nan 0.000 0.418 40 T N -3.559 110.790 114.554 -0.341 0.000 2.927 40 T HA 0.564 4.916 4.350 0.003 0.000 0.281 40 T C 0.121 174.577 174.700 -0.406 0.000 0.998 40 T CA -0.732 61.188 62.100 -0.300 0.000 1.019 40 T CB 1.155 69.953 68.868 -0.115 0.000 1.061 40 T HN 0.171 nan 8.240 nan 0.000 0.518 41 W N 0.950 122.203 121.300 -0.078 0.000 2.335 41 W HA 0.467 5.131 4.660 0.006 0.000 0.307 41 W C 0.464 177.031 176.519 0.081 0.000 1.117 41 W CA -0.656 56.658 57.345 -0.053 0.000 1.228 41 W CB 0.816 30.130 29.460 -0.244 0.000 1.240 41 W HN 0.826 nan 8.180 nan 0.000 0.468 42 E N 5.631 126.079 120.200 0.415 0.000 2.158 42 E HA 0.382 4.734 4.350 0.003 0.000 0.271 42 E C -2.354 174.536 176.600 0.483 0.000 0.911 42 E CA -2.580 54.029 56.400 0.349 0.000 0.767 42 E CB 1.472 31.281 29.700 0.182 0.000 1.120 42 E HN 0.002 nan 8.360 nan 0.000 0.405 43 P HA -0.037 nan 4.420 nan 0.000 0.265 43 P C -0.989 176.419 177.300 0.180 0.000 1.187 43 P CA 0.391 63.586 63.100 0.157 0.000 0.766 43 P CB 0.287 32.051 31.700 0.107 0.000 0.820 44 F N 2.466 122.370 119.950 -0.076 0.000 2.570 44 F HA 0.589 5.117 4.527 0.003 0.000 0.290 44 F C -0.285 175.500 175.800 -0.024 0.000 0.910 44 F CA 0.508 58.523 58.000 0.025 0.000 1.119 44 F CB 0.471 39.564 39.000 0.154 0.000 0.922 44 F HN 0.398 nan 8.300 nan 0.000 0.703 45 A N 0.032 122.793 122.820 -0.100 0.000 2.599 45 A HA 0.670 4.992 4.320 0.003 0.000 0.294 45 A C -1.069 176.395 177.584 -0.200 0.000 1.055 45 A CA 0.123 52.041 52.037 -0.199 0.000 0.683 45 A CB 0.653 19.547 19.000 -0.176 0.000 1.278 45 A HN 0.662 nan 8.150 nan 0.000 0.412 46 S N -0.439 115.119 115.700 -0.237 0.000 2.611 46 S HA 0.980 5.452 4.470 0.003 0.000 0.268 46 S C -0.218 174.219 174.600 -0.271 0.000 1.156 46 S CA 0.050 58.052 58.200 -0.331 0.000 0.817 46 S CB 1.049 63.902 63.200 -0.578 0.000 1.122 46 S HN 2.729 nan 8.310 nan 0.000 0.466 47 G N 0.224 108.851 108.800 -0.287 0.000 2.342 47 G HA2 0.535 4.497 3.960 0.003 0.000 0.297 47 G HA3 0.535 4.497 3.960 0.003 0.000 0.297 47 G C -2.413 172.383 174.900 -0.173 0.000 1.313 47 G CA -0.939 44.039 45.100 -0.203 0.000 0.830 47 G HN 0.701 nan 8.290 nan 0.000 0.506 48 K N 0.863 121.188 120.400 -0.125 0.000 2.324 48 K HA 0.550 4.872 4.320 0.003 0.000 0.253 48 K C 0.096 176.646 176.600 -0.083 0.000 0.932 48 K CA -0.635 55.599 56.287 -0.089 0.000 0.799 48 K CB 2.068 34.531 32.500 -0.062 0.000 1.154 48 K HN 0.852 nan 8.250 nan 0.000 0.425 49 T N -0.591 113.918 114.554 -0.076 0.000 2.937 49 T HA 0.004 4.356 4.350 0.003 0.000 0.316 49 T C 0.870 175.539 174.700 -0.051 0.000 1.079 49 T CA -0.493 61.566 62.100 -0.068 0.000 1.131 49 T CB 0.562 69.379 68.868 -0.085 0.000 1.000 49 T HN 0.597 nan 8.240 nan 0.000 0.549 50 S N 1.473 117.149 115.700 -0.040 0.000 2.652 50 S HA 0.153 4.625 4.470 0.003 0.000 0.267 50 S C 1.456 176.047 174.600 -0.015 0.000 1.201 50 S CA -0.236 57.948 58.200 -0.025 0.000 0.996 50 S CB 0.612 63.807 63.200 -0.009 0.000 1.054 50 S HN 0.956 nan 8.310 nan 0.000 0.561 51 E N 0.498 120.695 120.200 -0.006 0.000 2.171 51 E HA -0.221 4.131 4.350 0.003 0.000 0.197 51 E C 1.451 178.051 176.600 -0.000 0.000 0.997 51 E CA 1.801 58.200 56.400 -0.001 0.000 0.810 51 E CB -0.500 29.201 29.700 0.002 0.000 0.738 51 E HN 0.715 nan 8.360 nan 0.000 0.467 52 S N -0.864 114.836 115.700 0.000 0.000 2.605 52 S HA 0.334 4.806 4.470 0.003 0.000 0.217 52 S C 1.393 175.986 174.600 -0.012 0.000 0.958 52 S CA 0.272 58.471 58.200 -0.002 0.000 0.919 52 S CB 0.315 63.517 63.200 0.005 0.000 0.780 52 S HN 0.588 nan 8.310 nan 0.000 0.507 53 G N 0.481 109.268 108.800 -0.023 0.000 2.153 53 G HA2 -0.239 3.723 3.960 0.003 0.000 0.252 53 G HA3 -0.239 3.723 3.960 0.003 0.000 0.252 53 G C -0.297 174.577 174.900 -0.043 0.000 0.994 53 G CA 0.271 45.342 45.100 -0.049 0.000 0.698 53 G HN 0.619 nan 8.290 nan 0.000 0.521 54 E N -1.114 119.076 120.200 -0.016 0.000 2.227 54 E HA 0.711 5.063 4.350 0.003 0.000 0.268 54 E C -0.937 175.670 176.600 0.011 0.000 0.907 54 E CA -1.081 55.325 56.400 0.010 0.000 0.786 54 E CB 2.120 31.850 29.700 0.051 0.000 1.191 54 E HN 0.162 nan 8.360 nan 0.000 0.411 55 L N 3.245 124.475 121.223 0.012 0.000 2.406 55 L HA 0.366 4.708 4.340 0.003 0.000 0.270 55 L C -1.405 175.477 176.870 0.020 0.000 0.982 55 L CA -0.250 54.571 54.840 -0.033 0.000 0.843 55 L CB 0.720 42.738 42.059 -0.069 0.000 1.225 55 L HN 0.683 nan 8.230 nan 0.000 0.412 56 H N 2.068 121.099 119.070 -0.065 0.000 2.855 56 H HA 0.832 5.389 4.556 0.002 0.000 0.363 56 H C 0.599 175.885 175.328 -0.070 0.000 1.185 56 H CA -0.748 55.261 56.048 -0.066 0.000 1.174 56 H CB 1.629 31.358 29.762 -0.055 0.000 1.857 56 H HN 0.750 nan 8.280 nan 0.000 0.565 57 G N -0.049 108.759 108.800 0.013 0.000 2.147 57 G HA2 -0.293 3.669 3.960 0.003 0.000 0.244 57 G HA3 -0.293 3.669 3.960 0.003 0.000 0.244 57 G C 0.636 175.474 174.900 -0.103 0.000 1.005 57 G CA 0.481 45.547 45.100 -0.057 0.000 0.713 57 G HN 0.606 nan 8.290 nan 0.000 0.515 58 L N -1.057 120.105 121.223 -0.100 0.000 2.046 58 L HA 0.143 4.485 4.340 0.003 0.000 0.208 58 L C 1.786 178.568 176.870 -0.147 0.000 1.077 58 L CA 2.064 56.830 54.840 -0.123 0.000 0.747 58 L CB -0.122 41.880 42.059 -0.094 0.000 0.896 58 L HN 0.482 nan 8.230 nan 0.000 0.432 59 T N -2.299 112.186 114.554 -0.115 0.000 2.681 59 T HA 0.441 4.793 4.350 0.003 0.000 0.296 59 T C -0.790 173.892 174.700 -0.030 0.000 1.157 59 T CA -0.246 61.798 62.100 -0.094 0.000 1.025 59 T CB 1.728 70.611 68.868 0.025 0.000 1.441 59 T HN 0.178 nan 8.240 nan 0.000 0.504 60 T N -0.478 114.099 114.554 0.038 0.000 2.930 60 T HA 0.539 4.891 4.350 0.003 0.000 0.290 60 T C 0.855 175.644 174.700 0.148 0.000 1.052 60 T CA -0.521 61.618 62.100 0.066 0.000 1.017 60 T CB 1.718 70.615 68.868 0.049 0.000 1.137 60 T HN 0.528 nan 8.240 nan 0.000 0.511 61 E N 0.653 120.933 120.200 0.133 0.000 2.118 61 E HA -0.208 4.144 4.350 0.003 0.000 0.195 61 E C 1.905 178.615 176.600 0.183 0.000 0.992 61 E CA 2.082 58.589 56.400 0.178 0.000 0.804 61 E CB -0.290 29.486 29.700 0.127 0.000 0.741 61 E HN 0.897 nan 8.360 nan 0.000 0.458 62 E N -0.237 120.045 120.200 0.136 0.000 2.110 62 E HA -0.208 4.145 4.350 0.003 0.000 0.193 62 E C 1.559 178.255 176.600 0.161 0.000 0.988 62 E CA 1.339 57.812 56.400 0.122 0.000 0.804 62 E CB -0.014 29.736 29.700 0.083 0.000 0.745 62 E HN 0.202 nan 8.360 nan 0.000 0.458 63 E N -0.131 120.195 120.200 0.211 0.000 2.250 63 E HA -0.058 4.294 4.350 0.003 0.000 0.192 63 E C 0.202 177.094 176.600 0.486 0.000 0.986 63 E CA 0.093 56.667 56.400 0.290 0.000 0.849 63 E CB -0.048 29.788 29.700 0.225 0.000 0.797 63 E HN 0.231 nan 8.360 nan 0.000 0.482 64 F N 3.507 123.625 119.950 0.279 0.000 2.662 64 F HA 0.051 4.581 4.527 0.005 0.000 0.365 64 F C 0.436 176.335 175.800 0.164 0.000 1.222 64 F CA -1.102 57.039 58.000 0.234 0.000 1.315 64 F CB -0.568 38.505 39.000 0.122 0.000 1.711 64 F HN -0.333 nan 8.300 nan 0.000 0.651 65 V N 0.488 120.450 119.914 0.081 0.000 3.133 65 V HA 0.270 4.392 4.120 0.003 0.000 0.305 65 V C 0.536 176.547 176.094 -0.139 0.000 1.084 65 V CA -1.165 61.124 62.300 -0.018 0.000 1.089 65 V CB 0.594 32.437 31.823 0.033 0.000 1.073 65 V HN 0.444 nan 8.190 nan 0.000 0.477 66 E N 1.467 121.604 120.200 -0.104 0.000 2.534 66 E HA 0.431 4.783 4.350 0.003 0.000 0.264 66 E C 0.377 176.908 176.600 -0.116 0.000 0.981 66 E CA 1.139 57.480 56.400 -0.098 0.000 0.948 66 E CB 0.390 30.061 29.700 -0.048 0.000 0.934 66 E HN 1.251 nan 8.360 nan 0.000 0.459 67 G N 1.606 110.327 108.800 -0.131 0.000 2.328 67 G HA2 0.233 4.195 3.960 0.003 0.000 0.299 67 G HA3 0.233 4.195 3.960 0.003 0.000 0.299 67 G C -1.294 173.410 174.900 -0.327 0.000 1.435 67 G CA -1.074 43.846 45.100 -0.300 0.000 0.865 67 G HN 0.384 nan 8.290 nan 0.000 0.601 68 I N 0.673 120.991 120.570 -0.420 0.000 2.353 68 I HA 0.479 4.651 4.170 0.003 0.000 0.293 68 I C -0.734 175.115 176.117 -0.447 0.000 0.992 68 I CA -0.608 60.514 61.300 -0.297 0.000 1.268 68 I CB 1.185 39.089 38.000 -0.160 0.000 1.387 68 I HN 0.428 nan 8.210 nan 0.000 0.478 69 Y N 4.765 124.842 120.300 -0.371 0.000 2.485 69 Y HA 0.485 5.037 4.550 0.004 0.000 0.345 69 Y C -0.134 175.601 175.900 -0.275 0.000 0.998 69 Y CA -0.864 57.024 58.100 -0.353 0.000 1.059 69 Y CB 2.039 40.041 38.460 -0.763 0.000 1.234 69 Y HN 0.388 nan 8.280 nan 0.000 0.461 70 K N 1.908 122.322 120.400 0.023 0.000 2.376 70 K HA 0.710 5.032 4.320 0.003 0.000 0.257 70 K C -2.057 174.608 176.600 0.109 0.000 0.939 70 K CA -0.607 55.599 56.287 -0.135 0.000 0.809 70 K CB 1.347 33.361 32.500 -0.810 0.000 1.121 70 K HN 0.515 nan 8.250 nan 0.000 0.425 71 V N 4.003 124.010 119.914 0.156 0.000 2.347 71 V HA 0.262 4.384 4.120 0.003 0.000 0.280 71 V C -0.422 175.732 176.094 0.100 0.000 1.021 71 V CA -0.648 61.751 62.300 0.164 0.000 0.847 71 V CB 1.130 33.075 31.823 0.203 0.000 0.990 71 V HN 0.833 nan 8.190 nan 0.000 0.444 72 E N 5.229 125.501 120.200 0.120 0.000 2.133 72 E HA 0.547 4.899 4.350 0.003 0.000 0.274 72 E C -1.156 175.489 176.600 0.075 0.000 0.930 72 E CA -0.566 55.877 56.400 0.072 0.000 0.770 72 E CB 1.187 30.949 29.700 0.104 0.000 1.104 72 E HN 0.660 nan 8.360 nan 0.000 0.403 73 I N 4.065 124.653 120.570 0.030 0.000 2.339 73 I HA 0.168 4.340 4.170 0.003 0.000 0.290 73 I C -0.476 175.688 176.117 0.078 0.000 0.994 73 I CA -0.824 60.484 61.300 0.012 0.000 1.191 73 I CB 1.443 39.392 38.000 -0.084 0.000 1.343 73 I HN 0.412 nan 8.210 nan 0.000 0.458 74 D N 5.399 125.878 120.400 0.131 0.000 2.608 74 D HA 0.017 4.659 4.640 0.003 0.000 0.224 74 D C 1.641 177.993 176.300 0.088 0.000 1.123 74 D CA 0.100 54.228 54.000 0.213 0.000 1.030 74 D CB 0.541 41.491 40.800 0.249 0.000 1.093 74 D HN 0.642 nan 8.370 nan 0.000 0.497 75 T N -1.948 112.636 114.554 0.050 0.000 2.857 75 T HA -0.168 4.184 4.350 0.003 0.000 0.266 75 T C 1.762 176.576 174.700 0.191 0.000 1.048 75 T CA 0.587 62.726 62.100 0.064 0.000 1.139 75 T CB 0.245 69.174 68.868 0.102 0.000 0.874 75 T HN 0.163 nan 8.240 nan 0.000 0.455 76 K N 1.049 121.515 120.400 0.110 0.000 2.020 76 K HA -0.135 4.187 4.320 0.003 0.000 0.212 76 K C 2.630 179.299 176.600 0.114 0.000 1.050 76 K CA 1.771 58.122 56.287 0.106 0.000 0.929 76 K CB -0.452 32.003 32.500 -0.076 0.000 0.714 76 K HN 0.370 nan 8.250 nan 0.000 0.443 77 S N 0.074 115.813 115.700 0.065 0.000 2.370 77 S HA -0.192 4.281 4.470 0.003 0.000 0.226 77 S C 1.604 176.235 174.600 0.052 0.000 1.033 77 S CA 1.438 59.673 58.200 0.059 0.000 1.011 77 S CB -0.521 62.717 63.200 0.063 0.000 0.852 77 S HN 0.422 nan 8.310 nan 0.000 0.457 78 Y N 0.931 121.172 120.300 -0.097 0.000 2.081 78 Y HA -0.255 4.295 4.550 0.000 0.000 0.280 78 Y C 1.938 177.715 175.900 -0.206 0.000 1.163 78 Y CA 1.581 59.544 58.100 -0.228 0.000 1.135 78 Y CB -0.646 37.563 38.460 -0.419 0.000 0.970 78 Y HN 0.289 nan 8.280 nan 0.000 0.498 79 W N 0.709 122.016 121.300 0.011 0.000 2.358 79 W HA -0.139 4.526 4.660 0.009 0.000 0.303 79 W C 2.509 178.967 176.519 -0.101 0.000 1.208 79 W CA 1.407 58.711 57.345 -0.068 0.000 1.274 79 W CB -0.311 29.186 29.460 0.062 0.000 1.138 79 W HN -0.097 nan 8.180 nan 0.000 0.515 80 K N 0.122 120.610 120.400 0.146 0.000 2.074 80 K HA -0.196 4.126 4.320 0.003 0.000 0.209 80 K C 2.181 178.785 176.600 0.006 0.000 1.048 80 K CA 1.589 57.918 56.287 0.070 0.000 0.926 80 K CB -0.565 31.963 32.500 0.047 0.000 0.713 80 K HN 0.139 nan 8.250 nan 0.000 0.444 81 A N 0.752 123.537 122.820 -0.059 0.000 2.067 81 A HA -0.065 4.257 4.320 0.003 0.000 0.219 81 A C 1.759 179.273 177.584 -0.117 0.000 1.158 81 A CA 1.064 53.044 52.037 -0.094 0.000 0.661 81 A CB -0.268 18.654 19.000 -0.129 0.000 0.801 81 A HN 0.190 nan 8.150 nan 0.000 0.452 82 L N -1.432 119.708 121.223 -0.138 0.000 2.607 82 L HA 0.252 4.594 4.340 0.003 0.000 0.228 82 L C 1.454 178.333 176.870 0.015 0.000 1.123 82 L CA 0.411 55.197 54.840 -0.089 0.000 0.890 82 L CB -0.092 41.878 42.059 -0.148 0.000 1.103 82 L HN 0.517 nan 8.230 nan 0.000 0.468 83 G N 1.475 110.293 108.800 0.030 0.000 2.176 83 G HA2 -0.280 3.682 3.960 0.003 0.000 0.252 83 G HA3 -0.280 3.682 3.960 0.003 0.000 0.252 83 G C -0.049 174.895 174.900 0.073 0.000 1.024 83 G CA 0.018 45.145 45.100 0.045 0.000 0.755 83 G HN 0.319 nan 8.290 nan 0.000 0.507 84 I N 0.599 121.242 120.570 0.123 0.000 2.433 84 I HA 0.445 4.617 4.170 0.003 0.000 0.292 84 I C 0.494 176.669 176.117 0.097 0.000 1.001 84 I CA -0.766 60.605 61.300 0.118 0.000 1.119 84 I CB 2.097 40.212 38.000 0.192 0.000 1.289 84 I HN 0.105 nan 8.210 nan 0.000 0.438 85 S N 7.918 123.647 115.700 0.049 0.000 2.422 85 S HA 0.430 4.902 4.470 0.003 0.000 0.283 85 S C -2.249 172.328 174.600 -0.038 0.000 1.163 85 S CA -1.107 57.116 58.200 0.039 0.000 1.054 85 S CB 0.230 63.470 63.200 0.066 0.000 0.967 85 S HN 0.343 nan 8.310 nan 0.000 0.499 86 P HA 0.326 nan 4.420 nan 0.000 0.285 86 P C 0.193 177.272 177.300 -0.368 0.000 1.280 86 P CA -0.755 62.190 63.100 -0.259 0.000 0.862 86 P CB 0.845 32.541 31.700 -0.007 0.000 1.153 87 F N 0.562 120.048 119.950 -0.773 0.000 2.220 87 F HA 0.073 4.601 4.527 0.002 0.000 0.290 87 F C 1.173 176.683 175.800 -0.484 0.000 1.080 87 F CA 0.904 58.412 58.000 -0.820 0.000 1.318 87 F CB -0.265 38.035 39.000 -1.165 0.000 1.063 87 F HN 0.225 nan 8.300 nan 0.000 0.498 88 H N 1.075 120.063 119.070 -0.137 0.000 2.505 88 H HA 0.125 4.682 4.556 0.002 0.000 0.351 88 H C 1.009 176.223 175.328 -0.191 0.000 1.151 88 H CA -0.215 55.749 56.048 -0.140 0.000 1.339 88 H CB 0.989 30.845 29.762 0.156 0.000 1.483 88 H HN 0.199 nan 8.280 nan 0.000 0.558 89 E N 1.388 121.513 120.200 -0.124 0.000 2.047 89 E HA -0.063 4.289 4.350 0.003 0.000 0.191 89 E C 0.228 176.493 176.600 -0.559 0.000 0.987 89 E CA 1.387 57.591 56.400 -0.326 0.000 0.799 89 E CB 0.265 29.810 29.700 -0.258 0.000 0.752 89 E HN 0.597 nan 8.360 nan 0.000 0.449 90 H N -2.126 116.964 119.070 0.032 0.000 3.037 90 H HA 0.526 5.084 4.556 0.003 0.000 0.355 90 H C -0.937 174.311 175.328 -0.133 0.000 1.263 90 H CA -0.643 55.386 56.048 -0.030 0.000 1.129 90 H CB 1.357 31.098 29.762 -0.036 0.000 1.861 90 H HN 0.052 nan 8.280 nan 0.000 0.546 91 A N 1.536 124.233 122.820 -0.206 0.000 2.327 91 A HA 0.411 4.734 4.320 0.003 0.000 0.283 91 A C -0.071 177.410 177.584 -0.171 0.000 1.127 91 A CA -0.487 51.198 52.037 -0.587 0.000 0.810 91 A CB 0.503 18.876 19.000 -1.045 0.000 1.066 91 A HN 0.546 nan 8.150 nan 0.000 0.492 92 E N 1.206 121.380 120.200 -0.043 0.000 2.222 92 E HA 0.511 4.863 4.350 0.003 0.000 0.267 92 E C -1.463 175.189 176.600 0.086 0.000 0.884 92 E CA -0.615 55.794 56.400 0.016 0.000 0.764 92 E CB 2.085 31.787 29.700 0.004 0.000 1.169 92 E HN 0.279 nan 8.360 nan 0.000 0.413 93 V N 2.404 122.373 119.914 0.093 0.000 2.409 93 V HA 0.311 4.433 4.120 0.003 0.000 0.290 93 V C -0.328 175.914 176.094 0.248 0.000 1.017 93 V CA -0.841 61.566 62.300 0.178 0.000 0.841 93 V CB 1.741 33.673 31.823 0.181 0.000 1.003 93 V HN 0.396 nan 8.190 nan 0.000 0.426 94 V N 6.584 126.642 119.914 0.240 0.000 2.448 94 V HA 0.766 4.888 4.120 0.003 0.000 0.295 94 V C -0.488 175.816 176.094 0.351 0.000 1.025 94 V CA -0.499 61.927 62.300 0.209 0.000 0.859 94 V CB 1.291 33.186 31.823 0.120 0.000 0.988 94 V HN 0.838 nan 8.190 nan 0.000 0.431 95 F N 1.036 121.071 119.950 0.143 0.000 2.713 95 F HA 0.734 5.263 4.527 0.003 0.000 0.311 95 F C -0.503 175.374 175.800 0.129 0.000 1.141 95 F CA -0.904 57.169 58.000 0.121 0.000 0.939 95 F CB 1.390 40.448 39.000 0.097 0.000 1.325 95 F HN 0.222 nan 8.300 nan 0.000 0.453 96 T N 2.076 116.777 114.554 0.245 0.000 2.767 96 T HA 0.678 5.030 4.350 0.003 0.000 0.288 96 T C -0.093 174.742 174.700 0.225 0.000 0.963 96 T CA -0.177 61.992 62.100 0.115 0.000 1.019 96 T CB 1.073 69.994 68.868 0.090 0.000 0.923 96 T HN 0.897 nan 8.240 nan 0.000 0.468 97 A N 4.323 127.170 122.820 0.046 0.000 2.276 97 A HA 0.639 4.962 4.320 0.003 0.000 0.300 97 A C 0.226 177.835 177.584 0.041 0.000 1.235 97 A CA -0.754 51.252 52.037 -0.053 0.000 0.867 97 A CB -0.215 18.418 19.000 -0.612 0.000 1.137 97 A HN 0.948 nan 8.150 nan 0.000 0.527 98 N N 0.871 119.699 118.700 0.214 0.000 2.331 98 N HA 0.293 5.035 4.740 0.003 0.000 0.280 98 N C -0.421 175.178 175.510 0.148 0.000 1.155 98 N CA -0.660 52.470 53.050 0.133 0.000 0.822 98 N CB 1.321 39.857 38.487 0.081 0.000 1.619 98 N HN 0.169 nan 8.380 nan 0.000 0.476 99 D N 0.215 120.668 120.400 0.088 0.000 2.218 99 D HA -0.066 4.577 4.640 0.003 0.000 0.204 99 D C 0.405 176.743 176.300 0.064 0.000 0.976 99 D CA 1.261 55.307 54.000 0.078 0.000 0.853 99 D CB 0.059 40.890 40.800 0.051 0.000 0.939 99 D HN 0.530 nan 8.370 nan 0.000 0.481 100 S N -0.456 115.277 115.700 0.055 0.000 2.582 100 S HA 0.281 4.754 4.470 0.003 0.000 0.234 100 S C 0.737 175.355 174.600 0.030 0.000 0.961 100 S CA -0.330 57.894 58.200 0.040 0.000 0.953 100 S CB 0.481 63.697 63.200 0.028 0.000 0.800 100 S HN 0.222 nan 8.310 nan 0.000 0.471 101 G N 2.574 111.399 108.800 0.041 0.000 2.569 101 G HA2 0.404 4.366 3.960 0.003 0.000 0.249 101 G HA3 0.404 4.366 3.960 0.003 0.000 0.249 101 G C -2.734 172.137 174.900 -0.048 0.000 1.216 101 G CA -1.179 43.922 45.100 0.001 0.000 0.845 101 G HN 0.127 nan 8.290 nan 0.000 0.568 102 P HA -0.041 nan 4.420 nan 0.000 0.271 102 P C 0.716 177.901 177.300 -0.192 0.000 1.212 102 P CA -0.019 63.012 63.100 -0.115 0.000 0.788 102 P CB 0.540 32.167 31.700 -0.122 0.000 0.865 103 R N 1.013 121.435 120.500 -0.131 0.000 2.128 103 R HA 0.094 4.436 4.340 0.003 0.000 0.211 103 R C 0.594 176.844 176.300 -0.084 0.000 1.067 103 R CA 0.869 56.929 56.100 -0.067 0.000 1.010 103 R CB -0.254 30.051 30.300 0.007 0.000 0.922 103 R HN 0.523 nan 8.270 nan 0.000 0.457 104 R N 0.879 121.298 120.500 -0.135 0.000 2.254 104 R HA 0.276 4.618 4.340 0.003 0.000 0.318 104 R C -0.887 175.294 176.300 -0.199 0.000 1.031 104 R CA -0.251 55.798 56.100 -0.085 0.000 0.905 104 R CB 0.621 30.884 30.300 -0.061 0.000 1.050 104 R HN -0.009 nan 8.270 nan 0.000 0.456 105 Y N 0.832 121.118 120.300 -0.024 0.000 2.331 105 Y HA 0.242 4.794 4.550 0.003 0.000 0.338 105 Y C 0.354 176.189 175.900 -0.108 0.000 0.992 105 Y CA -0.511 57.547 58.100 -0.070 0.000 1.121 105 Y CB 2.206 40.627 38.460 -0.065 0.000 1.184 105 Y HN 0.433 nan 8.280 nan 0.000 0.469 106 T N 5.373 119.936 114.554 0.014 0.000 2.791 106 T HA 0.422 4.774 4.350 0.003 0.000 0.288 106 T C -0.348 174.326 174.700 -0.043 0.000 0.999 106 T CA -0.591 61.498 62.100 -0.019 0.000 0.952 106 T CB 0.329 69.178 68.868 -0.032 0.000 0.938 106 T HN 0.275 nan 8.240 nan 0.000 0.444 107 I N 3.559 124.096 120.570 -0.055 0.000 2.301 107 I HA 0.472 4.644 4.170 0.003 0.000 0.292 107 I C 0.679 176.775 176.117 -0.034 0.000 1.046 107 I CA -0.748 60.512 61.300 -0.067 0.000 1.282 107 I CB -0.036 37.924 38.000 -0.067 0.000 1.409 107 I HN 0.625 nan 8.210 nan 0.000 0.484 108 A N 5.758 128.564 122.820 -0.024 0.000 2.312 108 A HA 0.926 5.248 4.320 0.003 0.000 0.328 108 A C -0.237 177.350 177.584 0.006 0.000 1.158 108 A CA -0.468 51.561 52.037 -0.013 0.000 0.821 108 A CB 1.368 20.363 19.000 -0.009 0.000 1.170 108 A HN 0.831 nan 8.150 nan 0.000 0.490 109 A N 1.083 123.906 122.820 0.004 0.000 2.459 109 A HA 0.623 4.945 4.320 0.003 0.000 0.296 109 A C -1.448 176.156 177.584 0.033 0.000 1.039 109 A CA -0.373 51.683 52.037 0.031 0.000 0.698 109 A CB 1.177 20.170 19.000 -0.012 0.000 1.261 109 A HN 1.580 nan 8.150 nan 0.000 0.405 110 L N 2.992 124.271 121.223 0.092 0.000 2.313 110 L HA 0.747 5.089 4.340 0.003 0.000 0.283 110 L C -1.270 175.710 176.870 0.183 0.000 1.013 110 L CA -0.322 54.580 54.840 0.104 0.000 0.816 110 L CB 1.069 43.189 42.059 0.102 0.000 1.236 110 L HN 0.615 nan 8.230 nan 0.000 0.419 111 L N 4.511 125.856 121.223 0.203 0.000 2.322 111 L HA 0.678 5.020 4.340 0.003 0.000 0.281 111 L C -0.146 177.086 176.870 0.603 0.000 1.014 111 L CA -0.356 54.717 54.840 0.388 0.000 0.815 111 L CB 1.749 43.977 42.059 0.282 0.000 1.247 111 L HN 0.626 nan 8.230 nan 0.000 0.421 112 S N 2.101 118.121 115.700 0.533 0.000 2.599 112 S HA 0.457 4.929 4.470 0.003 0.000 0.294 112 S C -2.036 172.508 174.600 -0.094 0.000 1.094 112 S CA -1.039 57.316 58.200 0.258 0.000 0.931 112 S CB 2.408 65.699 63.200 0.151 0.000 1.093 112 S HN 0.358 nan 8.310 nan 0.000 0.488 113 P HA -0.065 nan 4.420 nan 0.000 0.216 113 P C 0.099 177.262 177.300 -0.227 0.000 1.153 113 P CA 1.463 64.097 63.100 -0.776 0.000 0.858 113 P CB 0.054 31.449 31.700 -0.509 0.000 0.789 114 Y N -2.287 117.965 120.300 -0.080 0.000 2.612 114 Y HA 0.417 4.968 4.550 0.002 0.000 0.250 114 Y C 0.667 176.639 175.900 0.119 0.000 1.175 114 Y CA -0.244 57.853 58.100 -0.005 0.000 1.205 114 Y CB 0.859 39.233 38.460 -0.142 0.000 1.201 114 Y HN -0.161 nan 8.280 nan 0.000 0.532 115 S N 0.034 115.935 115.700 0.335 0.000 2.550 115 S HA 0.621 5.094 4.470 0.003 0.000 0.270 115 S C -1.761 173.028 174.600 0.315 0.000 1.145 115 S CA -0.502 57.855 58.200 0.263 0.000 0.852 115 S CB 0.949 64.224 63.200 0.125 0.000 1.119 115 S HN 0.219 nan 8.310 nan 0.000 0.465 116 Y N 0.165 120.509 120.300 0.075 0.000 2.609 116 Y HA 0.815 5.367 4.550 0.004 0.000 0.336 116 Y C -0.671 175.243 175.900 0.023 0.000 1.129 116 Y CA -0.812 57.316 58.100 0.048 0.000 1.040 116 Y CB 0.930 39.395 38.460 0.009 0.000 1.310 116 Y HN 0.657 nan 8.280 nan 0.000 0.460 117 S N 0.969 116.775 115.700 0.177 0.000 2.600 117 S HA 0.832 5.304 4.470 0.003 0.000 0.300 117 S C -1.091 173.625 174.600 0.195 0.000 1.087 117 S CA -0.463 57.792 58.200 0.093 0.000 0.965 117 S CB 2.034 65.260 63.200 0.043 0.000 1.089 117 S HN 1.083 nan 8.310 nan 0.000 0.496 118 T N 1.230 115.867 114.554 0.139 0.000 2.912 118 T HA 0.702 5.054 4.350 0.003 0.000 0.299 118 T C -1.350 173.386 174.700 0.059 0.000 1.052 118 T CA -0.263 61.909 62.100 0.119 0.000 0.996 118 T CB 1.580 70.545 68.868 0.162 0.000 1.070 118 T HN 0.807 nan 8.240 nan 0.000 0.465 119 T N 2.916 117.489 114.554 0.031 0.000 2.886 119 T HA 0.742 5.094 4.350 0.003 0.000 0.292 119 T C -0.694 173.995 174.700 -0.018 0.000 1.012 119 T CA -0.632 61.474 62.100 0.009 0.000 0.982 119 T CB 1.571 70.443 68.868 0.008 0.000 1.018 119 T HN 0.833 nan 8.240 nan 0.000 0.451 120 A N 2.387 125.189 122.820 -0.030 0.000 2.276 120 A HA 0.718 5.040 4.320 0.003 0.000 0.316 120 A C -0.419 177.140 177.584 -0.041 0.000 1.229 120 A CA -0.586 51.416 52.037 -0.058 0.000 0.851 120 A CB 0.460 19.414 19.000 -0.078 0.000 1.165 120 A HN 0.689 nan 8.150 nan 0.000 0.513 121 V N 3.932 123.817 119.914 -0.048 0.000 2.326 121 V HA 0.338 4.460 4.120 0.003 0.000 0.281 121 V C -0.438 175.602 176.094 -0.090 0.000 1.015 121 V CA -0.460 61.808 62.300 -0.054 0.000 0.823 121 V CB 1.223 33.020 31.823 -0.045 0.000 1.009 121 V HN 0.597 nan 8.190 nan 0.000 0.436 122 V N 5.173 125.017 119.914 -0.117 0.000 2.334 122 V HA 0.682 4.804 4.120 0.003 0.000 0.281 122 V C 0.376 176.365 176.094 -0.174 0.000 1.016 122 V CA -0.122 62.043 62.300 -0.226 0.000 0.832 122 V CB 1.458 33.136 31.823 -0.242 0.000 0.999 122 V HN 1.030 nan 8.190 nan 0.000 0.439 123 T N 1.318 115.766 114.554 -0.177 0.000 2.804 123 T HA 0.576 4.928 4.350 0.003 0.000 0.290 123 T C -0.406 174.232 174.700 -0.102 0.000 1.099 123 T CA -0.943 61.090 62.100 -0.113 0.000 1.011 123 T CB 1.834 70.653 68.868 -0.080 0.000 1.291 123 T HN 0.405 nan 8.240 nan 0.000 0.523 124 N N 0.000 118.659 118.700 -0.068 0.000 1.763 124 N HA 0.000 4.742 4.740 0.003 0.000 0.220 124 N CA 0.000 53.021 53.050 -0.049 0.000 0.885 124 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667