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 3cfm_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 0.000 174.983 174.990 -0.012 0.000 1.270 10 C CA 0.000 59.023 59.018 0.009 0.000 1.963 10 C CB 0.000 27.769 27.740 0.048 0.000 2.134 11 P HA 0.151 nan 4.420 nan 0.000 0.235 11 P C -0.024 177.199 177.300 -0.129 0.000 1.177 11 P CA 0.480 63.574 63.100 -0.010 0.000 0.785 11 P CB 0.402 32.144 31.700 0.070 0.000 0.885 12 L N 0.008 121.058 121.223 -0.290 0.000 2.441 12 L HA 0.577 4.906 4.340 -0.017 0.000 0.270 12 L C -1.013 175.718 176.870 -0.232 0.000 0.973 12 L CA -0.620 54.021 54.840 -0.332 0.000 0.842 12 L CB 1.881 43.535 42.059 -0.674 0.000 1.239 12 L HN -0.227 nan 8.230 nan 0.000 0.406 13 M N 5.145 124.626 119.600 -0.198 0.000 2.535 13 M HA 0.659 5.129 4.480 -0.017 0.000 0.314 13 M C -1.815 174.351 176.300 -0.223 0.000 1.153 13 M CA -0.647 54.485 55.300 -0.281 0.000 0.924 13 M CB 2.257 34.647 32.600 -0.350 0.000 1.710 13 M HN 0.357 nan 8.290 nan 0.000 0.451 14 V N 3.981 123.752 119.914 -0.237 0.000 2.604 14 V HA 0.569 4.679 4.120 -0.017 0.000 0.305 14 V C -0.676 175.321 176.094 -0.162 0.000 1.043 14 V CA -0.840 61.363 62.300 -0.162 0.000 0.888 14 V CB 2.097 33.846 31.823 -0.123 0.000 0.995 14 V HN 0.846 nan 8.190 nan 0.000 0.429 15 K N 3.378 123.705 120.400 -0.121 0.000 2.471 15 K HA 0.779 5.089 4.320 -0.017 0.000 0.252 15 K C -1.920 174.625 176.600 -0.091 0.000 0.938 15 K CA -0.454 55.774 56.287 -0.098 0.000 0.796 15 K CB 2.168 34.622 32.500 -0.076 0.000 1.161 15 K HN 0.489 nan 8.250 nan 0.000 0.425 16 V N 5.711 125.561 119.914 -0.106 0.000 2.487 16 V HA 0.472 4.582 4.120 -0.017 0.000 0.298 16 V C -0.457 175.558 176.094 -0.131 0.000 1.028 16 V CA -0.882 61.336 62.300 -0.138 0.000 0.860 16 V CB 1.453 33.148 31.823 -0.213 0.000 0.991 16 V HN 0.702 nan 8.190 nan 0.000 0.427 17 L N 3.101 124.266 121.223 -0.097 0.000 2.330 17 L HA 0.653 4.983 4.340 -0.017 0.000 0.271 17 L C -0.542 176.295 176.870 -0.055 0.000 1.013 17 L CA -0.588 54.216 54.840 -0.060 0.000 0.816 17 L CB 2.058 44.113 42.059 -0.007 0.000 1.287 17 L HN 0.561 nan 8.230 nan 0.000 0.435 18 D N 1.040 121.436 120.400 -0.008 0.000 2.349 18 D HA 0.355 4.985 4.640 -0.017 0.000 0.232 18 D C 0.309 176.714 176.300 0.175 0.000 1.071 18 D CA -0.335 53.717 54.000 0.087 0.000 0.832 18 D CB 2.220 43.086 40.800 0.110 0.000 1.086 18 D HN 0.603 nan 8.370 nan 0.000 0.504 19 A N 3.345 126.317 122.820 0.253 0.000 2.169 19 A HA 0.056 4.366 4.320 -0.017 0.000 0.212 19 A C 1.855 179.562 177.584 0.205 0.000 1.153 19 A CA 0.366 52.524 52.037 0.200 0.000 0.756 19 A CB 0.179 19.291 19.000 0.187 0.000 0.813 19 A HN 0.479 nan 8.150 nan 0.000 0.471 20 V N -0.353 119.740 119.914 0.298 0.000 2.379 20 V HA -0.104 4.006 4.120 -0.017 0.000 0.243 20 V C 2.416 178.623 176.094 0.188 0.000 1.035 20 V CA 1.805 64.253 62.300 0.247 0.000 1.035 20 V CB -0.571 31.462 31.823 0.349 0.000 0.673 20 V HN 0.509 nan 8.190 nan 0.000 0.457 21 R N 0.130 120.751 120.500 0.202 0.000 2.246 21 R HA 0.251 4.580 4.340 -0.017 0.000 0.199 21 R C 1.392 177.752 176.300 0.101 0.000 0.984 21 R CA 0.641 56.823 56.100 0.137 0.000 1.015 21 R CB 0.050 30.430 30.300 0.134 0.000 0.930 21 R HN 0.553 nan 8.270 nan 0.000 0.475 22 G N 1.910 110.772 108.800 0.103 0.000 2.333 22 G HA2 -0.277 3.673 3.960 -0.017 0.000 0.296 22 G HA3 -0.277 3.673 3.960 -0.017 0.000 0.296 22 G C -0.233 174.701 174.900 0.058 0.000 1.059 22 G CA 0.514 45.658 45.100 0.073 0.000 1.050 22 G HN 0.438 nan 8.290 nan 0.000 0.508 23 S N -1.592 114.143 115.700 0.059 0.000 2.607 23 S HA 0.863 5.323 4.470 -0.017 0.000 0.273 23 S C -3.066 171.548 174.600 0.023 0.000 1.148 23 S CA -1.543 56.682 58.200 0.043 0.000 0.833 23 S CB 2.886 66.119 63.200 0.054 0.000 1.130 23 S HN 0.096 nan 8.310 nan 0.000 0.470 24 P HA 0.314 nan 4.420 nan 0.000 0.267 24 P C -0.939 176.340 177.300 -0.035 0.000 1.200 24 P CA -0.029 63.059 63.100 -0.020 0.000 0.772 24 P CB 0.217 31.910 31.700 -0.012 0.000 0.855 25 A N 4.043 126.784 122.820 -0.132 0.000 2.316 25 A HA 0.408 4.718 4.320 -0.017 0.000 0.311 25 A C 0.094 177.588 177.584 -0.150 0.000 1.339 25 A CA -0.474 51.402 52.037 -0.268 0.000 0.960 25 A CB -0.772 17.780 19.000 -0.747 0.000 1.152 25 A HN 0.447 nan 8.150 nan 0.000 0.547 26 I N 2.111 122.703 120.570 0.036 0.000 2.440 26 I HA 0.200 4.359 4.170 -0.017 0.000 0.294 26 I C 0.274 176.433 176.117 0.069 0.000 0.995 26 I CA -0.473 60.848 61.300 0.035 0.000 1.306 26 I CB 0.743 38.769 38.000 0.044 0.000 1.407 26 I HN 0.725 nan 8.210 nan 0.000 0.501 27 N N 2.243 120.956 118.700 0.021 0.000 2.747 27 N HA -0.133 4.597 4.740 -0.017 0.000 0.249 27 N C -0.770 174.763 175.510 0.038 0.000 1.107 27 N CA 0.350 53.415 53.050 0.026 0.000 0.707 27 N CB -1.189 37.319 38.487 0.035 0.000 1.054 27 N HN 0.271 nan 8.380 nan 0.000 0.555 28 V N 0.620 120.526 119.914 -0.014 0.000 2.455 28 V HA 0.508 4.618 4.120 -0.017 0.000 0.273 28 V C 1.136 177.209 176.094 -0.035 0.000 1.045 28 V CA -0.633 61.641 62.300 -0.043 0.000 0.976 28 V CB 1.345 33.048 31.823 -0.200 0.000 0.993 28 V HN 0.379 nan 8.190 nan 0.000 0.475 29 A N 5.548 128.375 122.820 0.012 0.000 2.440 29 A HA 0.606 4.915 4.320 -0.017 0.000 0.251 29 A C -0.326 177.265 177.584 0.010 0.000 1.089 29 A CA -0.166 51.877 52.037 0.009 0.000 0.779 29 A CB 0.424 19.484 19.000 0.101 0.000 1.022 29 A HN 0.717 nan 8.150 nan 0.000 0.492 30 V N 4.486 124.343 119.914 -0.095 0.000 2.577 30 V HA 0.373 4.483 4.120 -0.017 0.000 0.303 30 V C -0.601 175.348 176.094 -0.241 0.000 1.042 30 V CA -0.569 61.683 62.300 -0.081 0.000 0.872 30 V CB 1.639 33.404 31.823 -0.096 0.000 0.998 30 V HN 0.956 nan 8.190 nan 0.000 0.423 31 H N 3.016 122.024 119.070 -0.103 0.000 2.547 31 H HA 0.598 5.144 4.556 -0.017 0.000 0.342 31 H C -1.054 174.072 175.328 -0.336 0.000 1.048 31 H CA -0.470 55.422 56.048 -0.261 0.000 1.204 31 H CB 2.486 32.087 29.762 -0.268 0.000 1.493 31 H HN 0.410 nan 8.280 nan 0.000 0.511 32 V N 4.837 124.571 119.914 -0.301 0.000 2.483 32 V HA 0.357 4.467 4.120 -0.017 0.000 0.295 32 V C -0.431 175.499 176.094 -0.274 0.000 1.035 32 V CA -0.554 61.684 62.300 -0.103 0.000 0.896 32 V CB 1.017 32.935 31.823 0.159 0.000 0.986 32 V HN 0.483 nan 8.190 nan 0.000 0.447 33 F N 2.506 122.590 119.950 0.223 0.000 2.577 33 F HA 0.695 5.212 4.527 -0.017 0.000 0.318 33 F C 0.131 176.057 175.800 0.210 0.000 1.065 33 F CA -0.805 57.346 58.000 0.252 0.000 0.929 33 F CB 1.920 41.034 39.000 0.191 0.000 1.237 33 F HN 0.330 nan 8.300 nan 0.000 0.468 34 R N 1.935 122.615 120.500 0.299 0.000 2.514 34 R HA 0.390 4.720 4.340 -0.017 0.000 0.301 34 R C -0.896 175.373 176.300 -0.051 0.000 0.962 34 R CA -0.852 55.146 56.100 -0.170 0.000 0.882 34 R CB 1.469 31.530 30.300 -0.399 0.000 1.143 34 R HN 0.720 nan 8.270 nan 0.000 0.452 35 K N 2.852 123.054 120.400 -0.330 0.000 2.349 35 K HA 0.226 4.536 4.320 -0.017 0.000 0.289 35 K C -0.572 175.782 176.600 -0.411 0.000 1.064 35 K CA -0.127 55.781 56.287 -0.632 0.000 0.947 35 K CB 0.998 32.985 32.500 -0.855 0.000 1.007 35 K HN 0.675 nan 8.250 nan 0.000 0.478 36 A N 3.361 125.981 122.820 -0.333 0.000 2.272 36 A HA 0.420 4.729 4.320 -0.017 0.000 0.275 36 A C 1.184 178.637 177.584 -0.219 0.000 1.096 36 A CA 0.362 52.270 52.037 -0.214 0.000 0.822 36 A CB 0.523 19.441 19.000 -0.138 0.000 1.088 36 A HN 0.923 nan 8.150 nan 0.000 0.495 37 A N 0.196 122.924 122.820 -0.154 0.000 1.948 37 A HA -0.165 4.145 4.320 -0.017 0.000 0.220 37 A C 1.303 178.806 177.584 -0.136 0.000 1.177 37 A CA 2.166 54.123 52.037 -0.134 0.000 0.636 37 A CB -0.721 18.222 19.000 -0.094 0.000 0.815 37 A HN 0.889 nan 8.150 nan 0.000 0.449 38 D N -1.924 118.396 120.400 -0.133 0.000 2.325 38 D HA 0.097 4.727 4.640 -0.017 0.000 0.234 38 D C -0.265 175.934 176.300 -0.168 0.000 1.122 38 D CA 0.557 54.483 54.000 -0.125 0.000 0.850 38 D CB -0.341 40.403 40.800 -0.093 0.000 0.921 38 D HN 0.311 nan 8.370 nan 0.000 0.513 39 D N -0.514 119.742 120.400 -0.239 0.000 3.079 39 D HA -0.158 4.472 4.640 -0.017 0.000 0.214 39 D C -0.106 175.925 176.300 -0.448 0.000 1.145 39 D CA 1.475 55.271 54.000 -0.340 0.000 0.958 39 D CB -1.871 38.782 40.800 -0.245 0.000 1.117 39 D HN 0.598 nan 8.370 nan 0.000 0.416 40 T N -3.160 111.180 114.554 -0.357 0.000 2.874 40 T HA 0.473 4.813 4.350 -0.017 0.000 0.281 40 T C 0.238 174.677 174.700 -0.435 0.000 0.994 40 T CA -0.641 61.266 62.100 -0.322 0.000 1.015 40 T CB 1.044 69.834 68.868 -0.130 0.000 1.028 40 T HN 0.161 nan 8.240 nan 0.000 0.523 41 W N 0.965 122.207 121.300 -0.096 0.000 2.331 41 W HA 0.540 5.190 4.660 -0.017 0.000 0.306 41 W C 0.111 176.655 176.519 0.041 0.000 1.162 41 W CA -0.596 56.697 57.345 -0.086 0.000 1.232 41 W CB 0.793 30.083 29.460 -0.283 0.000 1.235 41 W HN 0.583 nan 8.180 nan 0.000 0.479 42 E N 4.572 124.985 120.200 0.355 0.000 2.166 42 E HA 0.375 4.715 4.350 -0.017 0.000 0.275 42 E C -2.311 174.576 176.600 0.477 0.000 0.941 42 E CA -2.587 54.011 56.400 0.329 0.000 0.784 42 E CB 1.101 30.905 29.700 0.172 0.000 1.115 42 E HN -0.037 nan 8.360 nan 0.000 0.399 43 P HA -0.032 nan 4.420 nan 0.000 0.264 43 P C -0.529 176.896 177.300 0.208 0.000 1.183 43 P CA 0.438 63.668 63.100 0.217 0.000 0.763 43 P CB 0.340 32.131 31.700 0.152 0.000 0.807 44 F N 3.276 123.196 119.950 -0.051 0.000 2.531 44 F HA 0.589 5.106 4.527 -0.017 0.000 0.273 44 F C -0.074 175.716 175.800 -0.017 0.000 0.960 44 F CA 0.511 58.531 58.000 0.033 0.000 1.207 44 F CB 0.394 39.485 39.000 0.152 0.000 1.012 44 F HN 0.369 nan 8.300 nan 0.000 0.738 45 A N -0.122 122.646 122.820 -0.086 0.000 2.605 45 A HA 0.674 4.983 4.320 -0.017 0.000 0.294 45 A C -1.106 176.360 177.584 -0.197 0.000 1.062 45 A CA 0.113 52.034 52.037 -0.193 0.000 0.682 45 A CB 0.749 19.636 19.000 -0.188 0.000 1.278 45 A HN 0.532 nan 8.150 nan 0.000 0.410 46 S N -0.403 115.161 115.700 -0.228 0.000 2.625 46 S HA 0.986 5.446 4.470 -0.017 0.000 0.271 46 S C -0.188 174.261 174.600 -0.251 0.000 1.161 46 S CA -0.064 57.941 58.200 -0.324 0.000 0.820 46 S CB 1.267 64.141 63.200 -0.544 0.000 1.137 46 S HN 2.646 nan 8.310 nan 0.000 0.470 47 G N 0.273 108.913 108.800 -0.267 0.000 2.428 47 G HA2 0.562 4.512 3.960 -0.017 0.000 0.304 47 G HA3 0.562 4.512 3.960 -0.017 0.000 0.304 47 G C -2.326 172.483 174.900 -0.152 0.000 1.303 47 G CA -0.892 44.105 45.100 -0.173 0.000 0.825 47 G HN 0.701 nan 8.290 nan 0.000 0.484 48 K N 0.573 120.915 120.400 -0.096 0.000 2.371 48 K HA 0.571 4.881 4.320 -0.017 0.000 0.251 48 K C 0.001 176.567 176.600 -0.056 0.000 0.934 48 K CA -0.616 55.630 56.287 -0.069 0.000 0.798 48 K CB 2.075 34.549 32.500 -0.043 0.000 1.204 48 K HN 0.821 nan 8.250 nan 0.000 0.427 49 T N -0.699 113.820 114.554 -0.059 0.000 2.932 49 T HA 0.050 4.390 4.350 -0.017 0.000 0.312 49 T C 0.866 175.549 174.700 -0.028 0.000 1.071 49 T CA -0.606 61.462 62.100 -0.052 0.000 1.128 49 T CB 0.726 69.545 68.868 -0.081 0.000 0.984 49 T HN 0.581 nan 8.240 nan 0.000 0.549 50 S N 1.720 117.414 115.700 -0.011 0.000 2.640 50 S HA 0.192 4.652 4.470 -0.017 0.000 0.262 50 S C 1.201 175.799 174.600 -0.004 0.000 1.232 50 S CA -0.821 57.378 58.200 -0.002 0.000 0.988 50 S CB 0.323 63.531 63.200 0.012 0.000 1.034 50 S HN 0.751 nan 8.310 nan 0.000 0.569 51 E N 0.723 120.922 120.200 -0.001 0.000 2.267 51 E HA -0.117 4.223 4.350 -0.017 0.000 0.197 51 E C 1.850 178.451 176.600 0.001 0.000 0.998 51 E CA 1.517 57.918 56.400 0.001 0.000 0.830 51 E CB -0.365 29.334 29.700 -0.001 0.000 0.751 51 E HN 0.779 nan 8.360 nan 0.000 0.491 52 S N -1.260 114.441 115.700 0.002 0.000 2.577 52 S HA 0.264 4.723 4.470 -0.017 0.000 0.219 52 S C 1.426 176.025 174.600 -0.002 0.000 0.962 52 S CA 0.428 58.630 58.200 0.005 0.000 0.921 52 S CB 0.556 63.764 63.200 0.013 0.000 0.789 52 S HN 0.264 nan 8.310 nan 0.000 0.497 53 G N 0.666 109.456 108.800 -0.016 0.000 2.155 53 G HA2 -0.244 3.705 3.960 -0.017 0.000 0.257 53 G HA3 -0.244 3.705 3.960 -0.017 0.000 0.257 53 G C -0.281 174.591 174.900 -0.048 0.000 0.983 53 G CA 0.310 45.381 45.100 -0.048 0.000 0.676 53 G HN 0.624 nan 8.290 nan 0.000 0.528 54 E N -0.982 119.214 120.200 -0.007 0.000 2.212 54 E HA 0.696 5.036 4.350 -0.017 0.000 0.270 54 E C -0.862 175.741 176.600 0.005 0.000 0.956 54 E CA -1.052 55.346 56.400 -0.002 0.000 0.825 54 E CB 2.163 31.940 29.700 0.129 0.000 1.167 54 E HN 0.168 nan 8.360 nan 0.000 0.400 55 L N 2.984 124.147 121.223 -0.100 0.000 2.404 55 L HA 0.316 4.645 4.340 -0.017 0.000 0.272 55 L C -1.298 175.454 176.870 -0.196 0.000 0.980 55 L CA -0.253 54.537 54.840 -0.082 0.000 0.836 55 L CB 0.876 42.873 42.059 -0.103 0.000 1.238 55 L HN 0.575 nan 8.230 nan 0.000 0.408 56 H N 3.041 122.070 119.070 -0.069 0.000 2.737 56 H HA 0.537 5.083 4.556 -0.016 0.000 0.358 56 H C 0.584 175.867 175.328 -0.075 0.000 1.187 56 H CA -0.227 55.780 56.048 -0.069 0.000 1.221 56 H CB 2.054 31.783 29.762 -0.056 0.000 1.799 56 H HN 0.785 nan 8.280 nan 0.000 0.568 57 G N 1.055 109.883 108.800 0.046 0.000 2.198 57 G HA2 -0.270 3.679 3.960 -0.017 0.000 0.260 57 G HA3 -0.270 3.679 3.960 -0.017 0.000 0.260 57 G C 0.996 175.859 174.900 -0.062 0.000 1.025 57 G CA 0.617 45.711 45.100 -0.010 0.000 0.769 57 G HN 0.529 nan 8.290 nan 0.000 0.507 58 L N -1.204 119.964 121.223 -0.091 0.000 2.093 58 L HA 0.167 4.497 4.340 -0.017 0.000 0.208 58 L C 1.799 178.581 176.870 -0.146 0.000 1.085 58 L CA 2.007 56.774 54.840 -0.121 0.000 0.755 58 L CB -0.073 41.915 42.059 -0.117 0.000 0.904 58 L HN 0.483 nan 8.230 nan 0.000 0.435 59 T N -2.371 112.109 114.554 -0.124 0.000 2.681 59 T HA 0.444 4.784 4.350 -0.017 0.000 0.296 59 T C -0.891 173.786 174.700 -0.038 0.000 1.157 59 T CA -0.202 61.841 62.100 -0.095 0.000 1.025 59 T CB 1.671 70.555 68.868 0.028 0.000 1.441 59 T HN 0.160 nan 8.240 nan 0.000 0.504 60 T N -0.411 114.165 114.554 0.036 0.000 2.930 60 T HA 0.558 4.898 4.350 -0.017 0.000 0.290 60 T C 0.831 175.618 174.700 0.145 0.000 1.052 60 T CA -0.715 61.422 62.100 0.062 0.000 1.017 60 T CB 1.712 70.609 68.868 0.049 0.000 1.137 60 T HN 0.479 nan 8.240 nan 0.000 0.511 61 E N 0.643 120.921 120.200 0.130 0.000 2.097 61 E HA -0.211 4.129 4.350 -0.017 0.000 0.196 61 E C 1.775 178.482 176.600 0.179 0.000 1.000 61 E CA 1.754 58.258 56.400 0.173 0.000 0.804 61 E CB -0.146 29.629 29.700 0.123 0.000 0.740 61 E HN 0.944 nan 8.360 nan 0.000 0.454 62 E N 0.571 120.852 120.200 0.134 0.000 2.085 62 E HA -0.207 4.133 4.350 -0.017 0.000 0.194 62 E C 1.639 178.334 176.600 0.159 0.000 0.994 62 E CA 1.520 57.992 56.400 0.119 0.000 0.801 62 E CB 0.081 29.831 29.700 0.083 0.000 0.743 62 E HN 0.274 nan 8.360 nan 0.000 0.453 63 E N -0.696 119.627 120.200 0.206 0.000 2.318 63 E HA -0.057 4.283 4.350 -0.017 0.000 0.193 63 E C 0.189 177.074 176.600 0.474 0.000 0.998 63 E CA -0.086 56.487 56.400 0.288 0.000 0.859 63 E CB 0.067 29.905 29.700 0.230 0.000 0.812 63 E HN 0.166 nan 8.360 nan 0.000 0.492 64 F N 2.981 123.080 119.950 0.248 0.000 2.640 64 F HA 0.102 4.619 4.527 -0.018 0.000 0.354 64 F C 0.288 176.165 175.800 0.128 0.000 1.213 64 F CA -1.282 56.832 58.000 0.191 0.000 1.314 64 F CB -0.341 38.707 39.000 0.080 0.000 1.679 64 F HN -0.294 nan 8.300 nan 0.000 0.622 65 V N 0.058 119.994 119.914 0.036 0.000 3.133 65 V HA 0.278 4.387 4.120 -0.017 0.000 0.305 65 V C 0.535 176.531 176.094 -0.164 0.000 1.084 65 V CA -1.113 61.160 62.300 -0.045 0.000 1.089 65 V CB 0.540 32.372 31.823 0.015 0.000 1.073 65 V HN 0.427 nan 8.190 nan 0.000 0.477 66 E N 1.168 121.297 120.200 -0.119 0.000 2.437 66 E HA 0.463 4.803 4.350 -0.017 0.000 0.263 66 E C 0.387 176.913 176.600 -0.123 0.000 1.030 66 E CA 1.016 57.348 56.400 -0.113 0.000 0.934 66 E CB 0.519 30.184 29.700 -0.058 0.000 0.943 66 E HN 1.250 nan 8.360 nan 0.000 0.444 67 G N 1.391 110.114 108.800 -0.129 0.000 0.000 67 G HA2 0.159 4.109 3.960 -0.017 0.000 0.000 67 G HA3 0.159 4.109 3.960 -0.017 0.000 0.000 67 G C -1.311 173.419 174.900 -0.283 0.000 0.000 67 G CA -1.102 43.845 45.100 -0.255 0.000 0.000 67 G HN 0.391 nan 8.290 nan 0.000 0.000 68 I N 0.695 121.034 120.570 -0.386 0.000 2.353 68 I HA 0.494 4.654 4.170 -0.017 0.000 0.293 68 I C -0.694 175.157 176.117 -0.443 0.000 0.992 68 I CA -0.584 60.546 61.300 -0.284 0.000 1.268 68 I CB 1.121 39.034 38.000 -0.145 0.000 1.387 68 I HN 0.409 nan 8.210 nan 0.000 0.478 69 Y N 4.697 124.754 120.300 -0.404 0.000 2.524 69 Y HA 0.515 5.054 4.550 -0.018 0.000 0.344 69 Y C -0.093 175.616 175.900 -0.318 0.000 1.012 69 Y CA -0.907 56.964 58.100 -0.381 0.000 1.068 69 Y CB 1.903 39.934 38.460 -0.715 0.000 1.249 69 Y HN 0.380 nan 8.280 nan 0.000 0.468 70 K N 1.635 122.037 120.400 0.003 0.000 2.463 70 K HA 0.684 4.994 4.320 -0.017 0.000 0.255 70 K C -2.091 174.575 176.600 0.110 0.000 0.942 70 K CA -0.582 55.621 56.287 -0.140 0.000 0.814 70 K CB 1.355 33.396 32.500 -0.765 0.000 1.122 70 K HN 0.525 nan 8.250 nan 0.000 0.425 71 V N 4.412 124.415 119.914 0.148 0.000 2.328 71 V HA 0.244 4.353 4.120 -0.017 0.000 0.278 71 V C -0.433 175.716 176.094 0.091 0.000 1.021 71 V CA -0.632 61.760 62.300 0.153 0.000 0.838 71 V CB 1.184 33.118 31.823 0.185 0.000 0.999 71 V HN 0.789 nan 8.190 nan 0.000 0.447 72 E N 5.254 125.525 120.200 0.117 0.000 2.134 72 E HA 0.497 4.837 4.350 -0.017 0.000 0.278 72 E C -0.919 175.720 176.600 0.064 0.000 0.959 72 E CA -0.395 56.048 56.400 0.072 0.000 0.783 72 E CB 2.019 31.781 29.700 0.104 0.000 1.095 72 E HN 0.568 nan 8.360 nan 0.000 0.399 73 I N 2.907 123.489 120.570 0.019 0.000 2.339 73 I HA 0.112 4.272 4.170 -0.017 0.000 0.290 73 I C -0.214 175.947 176.117 0.074 0.000 0.994 73 I CA -0.687 60.612 61.300 -0.001 0.000 1.191 73 I CB 1.167 39.105 38.000 -0.103 0.000 1.343 73 I HN 0.271 nan 8.210 nan 0.000 0.458 74 D N 5.300 125.780 120.400 0.133 0.000 2.608 74 D HA 0.021 4.651 4.640 -0.017 0.000 0.224 74 D C 1.629 177.990 176.300 0.102 0.000 1.123 74 D CA 0.099 54.240 54.000 0.236 0.000 1.030 74 D CB 0.573 41.527 40.800 0.257 0.000 1.093 74 D HN 0.637 nan 8.370 nan 0.000 0.497 75 T N -1.775 112.816 114.554 0.061 0.000 2.857 75 T HA -0.169 4.171 4.350 -0.017 0.000 0.266 75 T C 1.770 176.590 174.700 0.200 0.000 1.048 75 T CA 0.625 62.770 62.100 0.074 0.000 1.139 75 T CB 0.226 69.166 68.868 0.121 0.000 0.874 75 T HN 0.177 nan 8.240 nan 0.000 0.455 76 K N 1.068 121.541 120.400 0.122 0.000 2.032 76 K HA -0.097 4.213 4.320 -0.017 0.000 0.209 76 K C 2.583 179.260 176.600 0.128 0.000 1.048 76 K CA 1.619 57.982 56.287 0.126 0.000 0.927 76 K CB -0.363 32.103 32.500 -0.056 0.000 0.712 76 K HN 0.346 nan 8.250 nan 0.000 0.441 77 S N -0.056 115.691 115.700 0.079 0.000 2.382 77 S HA -0.170 4.290 4.470 -0.017 0.000 0.228 77 S C 1.550 176.184 174.600 0.057 0.000 1.027 77 S CA 1.209 59.450 58.200 0.069 0.000 0.991 77 S CB -0.443 62.800 63.200 0.072 0.000 0.823 77 S HN 0.421 nan 8.310 nan 0.000 0.469 78 Y N 0.901 121.149 120.300 -0.087 0.000 2.114 78 Y HA -0.201 4.339 4.550 -0.018 0.000 0.284 78 Y C 1.861 177.635 175.900 -0.209 0.000 1.143 78 Y CA 1.407 59.372 58.100 -0.224 0.000 1.135 78 Y CB -0.588 37.621 38.460 -0.418 0.000 0.980 78 Y HN 0.276 nan 8.280 nan 0.000 0.499 79 W N 0.808 122.127 121.300 0.031 0.000 2.388 79 W HA -0.113 4.540 4.660 -0.013 0.000 0.294 79 W C 2.465 178.937 176.519 -0.078 0.000 1.212 79 W CA 1.196 58.515 57.345 -0.043 0.000 1.271 79 W CB -0.227 29.282 29.460 0.081 0.000 1.126 79 W HN -0.099 nan 8.180 nan 0.000 0.535 80 K N 0.236 120.730 120.400 0.157 0.000 2.032 80 K HA -0.193 4.117 4.320 -0.017 0.000 0.209 80 K C 2.207 178.814 176.600 0.012 0.000 1.048 80 K CA 1.620 57.953 56.287 0.077 0.000 0.927 80 K CB -0.611 31.922 32.500 0.055 0.000 0.712 80 K HN 0.127 nan 8.250 nan 0.000 0.441 81 A N 0.802 123.592 122.820 -0.051 0.000 2.125 81 A HA -0.082 4.228 4.320 -0.017 0.000 0.219 81 A C 1.769 179.291 177.584 -0.104 0.000 1.156 81 A CA 1.132 53.118 52.037 -0.085 0.000 0.671 81 A CB -0.306 18.623 19.000 -0.118 0.000 0.794 81 A HN 0.201 nan 8.150 nan 0.000 0.459 82 L N -1.456 119.695 121.223 -0.121 0.000 2.607 82 L HA 0.256 4.586 4.340 -0.017 0.000 0.228 82 L C 1.474 178.359 176.870 0.025 0.000 1.123 82 L CA 0.398 55.194 54.840 -0.073 0.000 0.890 82 L CB -0.017 41.968 42.059 -0.124 0.000 1.103 82 L HN 0.506 nan 8.230 nan 0.000 0.468 83 G N 1.438 110.261 108.800 0.038 0.000 2.176 83 G HA2 -0.285 3.665 3.960 -0.017 0.000 0.252 83 G HA3 -0.285 3.665 3.960 -0.017 0.000 0.252 83 G C 0.001 174.948 174.900 0.079 0.000 1.024 83 G CA 0.075 45.206 45.100 0.051 0.000 0.755 83 G HN 0.330 nan 8.290 nan 0.000 0.507 84 I N 0.606 121.255 120.570 0.132 0.000 2.433 84 I HA 0.417 4.577 4.170 -0.017 0.000 0.292 84 I C 0.610 176.797 176.117 0.115 0.000 1.001 84 I CA -0.777 60.600 61.300 0.129 0.000 1.119 84 I CB 2.074 40.189 38.000 0.191 0.000 1.289 84 I HN 0.110 nan 8.210 nan 0.000 0.438 85 S N 8.020 123.762 115.700 0.069 0.000 2.430 85 S HA 0.373 4.832 4.470 -0.017 0.000 0.282 85 S C -2.186 172.432 174.600 0.030 0.000 1.186 85 S CA -0.995 57.247 58.200 0.070 0.000 1.060 85 S CB 0.130 63.386 63.200 0.092 0.000 0.966 85 S HN 0.370 nan 8.310 nan 0.000 0.501 86 P HA 0.334 nan 4.420 nan 0.000 0.287 86 P C 0.188 177.267 177.300 -0.368 0.000 1.290 86 P CA -0.771 62.198 63.100 -0.219 0.000 0.889 86 P CB 0.827 32.520 31.700 -0.013 0.000 1.190 87 F N 0.559 120.015 119.950 -0.823 0.000 2.188 87 F HA 0.113 4.639 4.527 -0.002 0.000 0.289 87 F C 0.842 176.344 175.800 -0.497 0.000 1.082 87 F CA 0.904 58.358 58.000 -0.910 0.000 1.282 87 F CB -0.600 37.609 39.000 -1.319 0.000 1.060 87 F HN 0.279 nan 8.300 nan 0.000 0.493 88 H N 0.565 119.556 119.070 -0.130 0.000 2.562 88 H HA 0.159 4.703 4.556 -0.020 0.000 0.352 88 H C 1.232 176.459 175.328 -0.168 0.000 1.125 88 H CA -0.099 55.883 56.048 -0.110 0.000 1.379 88 H CB 0.714 30.596 29.762 0.201 0.000 1.464 88 H HN 0.063 nan 8.280 nan 0.000 0.563 89 E N 1.360 121.502 120.200 -0.097 0.000 2.028 89 E HA -0.053 4.287 4.350 -0.017 0.000 0.190 89 E C 0.037 176.295 176.600 -0.570 0.000 0.984 89 E CA 1.331 57.543 56.400 -0.314 0.000 0.800 89 E CB 0.238 29.799 29.700 -0.231 0.000 0.758 89 E HN 0.596 nan 8.360 nan 0.000 0.448 90 H N -2.173 116.931 119.070 0.057 0.000 3.046 90 H HA 0.510 5.056 4.556 -0.017 0.000 0.361 90 H C -0.960 174.312 175.328 -0.092 0.000 1.235 90 H CA -0.642 55.402 56.048 -0.007 0.000 1.146 90 H CB 1.385 31.136 29.762 -0.019 0.000 1.859 90 H HN 0.046 nan 8.280 nan 0.000 0.548 91 A N 1.696 124.420 122.820 -0.161 0.000 2.331 91 A HA 0.416 4.726 4.320 -0.017 0.000 0.283 91 A C -0.088 177.400 177.584 -0.160 0.000 1.142 91 A CA -0.487 51.239 52.037 -0.519 0.000 0.812 91 A CB 0.486 18.894 19.000 -0.986 0.000 1.074 91 A HN 0.531 nan 8.150 nan 0.000 0.497 92 E N 1.548 121.723 120.200 -0.041 0.000 2.199 92 E HA 0.476 4.816 4.350 -0.017 0.000 0.265 92 E C -1.436 175.203 176.600 0.064 0.000 0.882 92 E CA -0.545 55.859 56.400 0.007 0.000 0.759 92 E CB 1.995 31.695 29.700 0.000 0.000 1.148 92 E HN 0.278 nan 8.360 nan 0.000 0.412 93 V N 2.868 122.827 119.914 0.075 0.000 2.376 93 V HA 0.336 4.446 4.120 -0.017 0.000 0.287 93 V C -0.288 175.948 176.094 0.237 0.000 1.015 93 V CA -0.829 61.571 62.300 0.167 0.000 0.834 93 V CB 1.734 33.661 31.823 0.173 0.000 1.001 93 V HN 0.386 nan 8.190 nan 0.000 0.428 94 V N 6.633 126.685 119.914 0.230 0.000 2.487 94 V HA 0.752 4.862 4.120 -0.017 0.000 0.298 94 V C -0.528 175.754 176.094 0.314 0.000 1.028 94 V CA -0.530 61.877 62.300 0.178 0.000 0.860 94 V CB 1.308 33.188 31.823 0.095 0.000 0.991 94 V HN 0.829 nan 8.190 nan 0.000 0.427 95 F N 1.042 121.078 119.950 0.144 0.000 2.686 95 F HA 0.756 5.273 4.527 -0.018 0.000 0.311 95 F C -0.479 175.402 175.800 0.136 0.000 1.128 95 F CA -0.891 57.186 58.000 0.128 0.000 0.946 95 F CB 1.454 40.522 39.000 0.114 0.000 1.336 95 F HN 0.218 nan 8.300 nan 0.000 0.457 96 T N 2.174 116.881 114.554 0.254 0.000 2.767 96 T HA 0.672 5.012 4.350 -0.017 0.000 0.288 96 T C -0.009 174.839 174.700 0.248 0.000 0.963 96 T CA -0.188 61.993 62.100 0.135 0.000 1.019 96 T CB 1.043 69.971 68.868 0.099 0.000 0.923 96 T HN 0.901 nan 8.240 nan 0.000 0.468 97 A N 4.476 127.342 122.820 0.077 0.000 2.362 97 A HA 0.543 4.853 4.320 -0.017 0.000 0.276 97 A C 0.113 177.713 177.584 0.027 0.000 1.153 97 A CA -0.566 51.428 52.037 -0.072 0.000 0.813 97 A CB -0.105 18.516 19.000 -0.632 0.000 1.081 97 A HN 0.903 nan 8.150 nan 0.000 0.507 98 N N 1.635 120.455 118.700 0.200 0.000 2.296 98 N HA 0.317 5.047 4.740 -0.017 0.000 0.294 98 N C -0.586 175.021 175.510 0.161 0.000 1.033 98 N CA -0.639 52.503 53.050 0.153 0.000 0.839 98 N CB 1.901 40.481 38.487 0.155 0.000 1.395 98 N HN 0.565 nan 8.380 nan 0.000 0.479 99 D N -0.053 120.401 120.400 0.091 0.000 2.224 99 D HA -0.124 4.506 4.640 -0.017 0.000 0.205 99 D C 1.753 178.096 176.300 0.071 0.000 0.965 99 D CA 1.058 55.108 54.000 0.083 0.000 0.852 99 D CB 0.050 40.881 40.800 0.052 0.000 0.947 99 D HN 0.558 nan 8.370 nan 0.000 0.494 100 S N -0.084 115.652 115.700 0.061 0.000 2.351 100 S HA -0.055 4.405 4.470 -0.017 0.000 0.220 100 S C 1.585 176.207 174.600 0.037 0.000 1.035 100 S CA 0.968 59.194 58.200 0.044 0.000 1.031 100 S CB -1.041 62.183 63.200 0.039 0.000 0.928 100 S HN 0.196 nan 8.310 nan 0.000 0.433 101 G N 2.546 111.372 108.800 0.042 0.000 2.570 101 G HA2 0.480 4.430 3.960 -0.017 0.000 0.276 101 G HA3 0.480 4.430 3.960 -0.017 0.000 0.276 101 G C -2.662 172.224 174.900 -0.023 0.000 1.346 101 G CA -1.391 43.713 45.100 0.007 0.000 1.034 101 G HN 0.315 nan 8.290 nan 0.000 0.512 102 P HA 0.045 nan 4.420 nan 0.000 0.267 102 P C 0.585 177.798 177.300 -0.145 0.000 1.195 102 P CA -0.022 63.011 63.100 -0.111 0.000 0.773 102 P CB 0.516 32.123 31.700 -0.156 0.000 0.837 103 R N 1.526 121.977 120.500 -0.080 0.000 2.173 103 R HA 0.107 4.437 4.340 -0.017 0.000 0.208 103 R C 0.523 176.837 176.300 0.024 0.000 1.035 103 R CA 0.846 56.953 56.100 0.011 0.000 1.004 103 R CB -0.038 30.288 30.300 0.043 0.000 0.917 103 R HN 0.498 nan 8.270 nan 0.000 0.462 104 R N 0.872 121.317 120.500 -0.092 0.000 2.387 104 R HA 0.325 4.655 4.340 -0.017 0.000 0.314 104 R C -1.114 175.085 176.300 -0.168 0.000 0.958 104 R CA -0.586 55.489 56.100 -0.041 0.000 0.846 104 R CB 1.279 31.562 30.300 -0.028 0.000 1.147 104 R HN -0.045 nan 8.270 nan 0.000 0.447 105 Y N 0.769 121.036 120.300 -0.055 0.000 2.331 105 Y HA 0.232 4.771 4.550 -0.018 0.000 0.338 105 Y C 0.448 176.254 175.900 -0.157 0.000 0.976 105 Y CA -0.328 57.706 58.100 -0.109 0.000 1.137 105 Y CB 2.142 40.533 38.460 -0.115 0.000 1.172 105 Y HN 0.367 nan 8.280 nan 0.000 0.478 106 T N 5.479 120.009 114.554 -0.039 0.000 2.772 106 T HA 0.429 4.769 4.350 -0.017 0.000 0.288 106 T C -0.314 174.332 174.700 -0.090 0.000 0.994 106 T CA -0.553 61.499 62.100 -0.080 0.000 0.951 106 T CB 0.283 69.101 68.868 -0.083 0.000 0.933 106 T HN 0.264 nan 8.240 nan 0.000 0.447 107 I N 3.643 124.148 120.570 -0.107 0.000 2.291 107 I HA 0.451 4.610 4.170 -0.017 0.000 0.292 107 I C 0.667 176.738 176.117 -0.077 0.000 1.064 107 I CA -0.815 60.424 61.300 -0.102 0.000 1.269 107 I CB 0.029 37.972 38.000 -0.096 0.000 1.418 107 I HN 0.619 nan 8.210 nan 0.000 0.485 108 A N 5.809 128.595 122.820 -0.056 0.000 2.306 108 A HA 0.895 5.205 4.320 -0.017 0.000 0.314 108 A C -0.133 177.438 177.584 -0.020 0.000 1.164 108 A CA -0.433 51.578 52.037 -0.043 0.000 0.822 108 A CB 1.166 20.147 19.000 -0.031 0.000 1.130 108 A HN 0.811 nan 8.150 nan 0.000 0.496 109 A N 1.319 124.123 122.820 -0.027 0.000 2.449 109 A HA 0.674 4.984 4.320 -0.017 0.000 0.302 109 A C -1.387 176.201 177.584 0.008 0.000 1.048 109 A CA -0.416 51.620 52.037 -0.001 0.000 0.708 109 A CB 1.295 20.262 19.000 -0.055 0.000 1.274 109 A HN 1.591 nan 8.150 nan 0.000 0.410 110 L N 2.950 124.216 121.223 0.072 0.000 2.343 110 L HA 0.673 5.003 4.340 -0.017 0.000 0.278 110 L C -1.391 175.582 176.870 0.171 0.000 0.996 110 L CA -0.222 54.672 54.840 0.090 0.000 0.831 110 L CB 0.986 43.099 42.059 0.089 0.000 1.232 110 L HN 0.606 nan 8.230 nan 0.000 0.413 111 L N 4.361 125.696 121.223 0.187 0.000 2.307 111 L HA 0.680 5.010 4.340 -0.017 0.000 0.284 111 L C -0.018 177.197 176.870 0.575 0.000 1.023 111 L CA -0.341 54.722 54.840 0.371 0.000 0.810 111 L CB 1.597 43.825 42.059 0.281 0.000 1.231 111 L HN 0.606 nan 8.230 nan 0.000 0.423 112 S N 2.274 118.276 115.700 0.503 0.000 2.599 112 S HA 0.454 4.914 4.470 -0.017 0.000 0.294 112 S C -1.993 172.581 174.600 -0.043 0.000 1.094 112 S CA -1.077 57.287 58.200 0.273 0.000 0.931 112 S CB 2.340 65.631 63.200 0.151 0.000 1.093 112 S HN 0.361 nan 8.310 nan 0.000 0.488 113 P HA -0.081 nan 4.420 nan 0.000 0.216 113 P C 0.076 177.284 177.300 -0.153 0.000 1.150 113 P CA 1.450 64.100 63.100 -0.750 0.000 0.843 113 P CB 0.056 31.438 31.700 -0.530 0.000 0.787 114 Y N -1.807 118.437 120.300 -0.093 0.000 2.612 114 Y HA 0.339 4.877 4.550 -0.021 0.000 0.250 114 Y C 0.171 176.110 175.900 0.066 0.000 1.175 114 Y CA -0.032 58.051 58.100 -0.030 0.000 1.205 114 Y CB 0.510 38.882 38.460 -0.147 0.000 1.201 114 Y HN -0.205 nan 8.280 nan 0.000 0.532 115 S N -0.281 115.591 115.700 0.285 0.000 2.537 115 S HA 0.600 5.060 4.470 -0.017 0.000 0.271 115 S C -1.684 173.078 174.600 0.270 0.000 1.148 115 S CA -0.822 57.507 58.200 0.216 0.000 0.868 115 S CB 1.693 64.952 63.200 0.098 0.000 1.115 115 S HN 0.187 nan 8.310 nan 0.000 0.461 116 Y N -0.808 119.544 120.300 0.086 0.000 2.562 116 Y HA 0.862 5.407 4.550 -0.008 0.000 0.345 116 Y C -0.551 175.363 175.900 0.024 0.000 1.045 116 Y CA -1.073 57.057 58.100 0.051 0.000 1.028 116 Y CB 0.943 39.408 38.460 0.009 0.000 1.297 116 Y HN 0.680 nan 8.280 nan 0.000 0.463 117 S N 1.034 116.858 115.700 0.207 0.000 2.568 117 S HA 0.827 5.287 4.470 -0.017 0.000 0.302 117 S C -0.937 173.789 174.600 0.210 0.000 1.082 117 S CA -0.508 57.771 58.200 0.132 0.000 1.009 117 S CB 1.962 65.201 63.200 0.065 0.000 1.069 117 S HN 1.069 nan 8.310 nan 0.000 0.500 118 T N 1.138 115.787 114.554 0.158 0.000 2.916 118 T HA 0.693 5.033 4.350 -0.017 0.000 0.298 118 T C -1.309 173.427 174.700 0.060 0.000 1.031 118 T CA -0.260 61.910 62.100 0.117 0.000 0.993 118 T CB 1.571 70.527 68.868 0.148 0.000 1.045 118 T HN 0.802 nan 8.240 nan 0.000 0.454 119 T N 2.894 117.464 114.554 0.026 0.000 2.893 119 T HA 0.751 5.091 4.350 -0.017 0.000 0.293 119 T C -0.785 173.900 174.700 -0.025 0.000 1.027 119 T CA -0.638 61.465 62.100 0.005 0.000 0.988 119 T CB 1.595 70.465 68.868 0.002 0.000 1.043 119 T HN 0.847 nan 8.240 nan 0.000 0.461 120 A N 2.278 125.077 122.820 -0.035 0.000 2.276 120 A HA 0.716 5.025 4.320 -0.017 0.000 0.316 120 A C -0.456 177.091 177.584 -0.061 0.000 1.229 120 A CA -0.582 51.415 52.037 -0.066 0.000 0.851 120 A CB 0.470 19.424 19.000 -0.076 0.000 1.165 120 A HN 0.678 nan 8.150 nan 0.000 0.513 121 V N 3.939 123.809 119.914 -0.074 0.000 2.334 121 V HA 0.362 4.472 4.120 -0.017 0.000 0.281 121 V C -0.405 175.612 176.094 -0.127 0.000 1.016 121 V CA -0.438 61.814 62.300 -0.080 0.000 0.832 121 V CB 1.200 32.985 31.823 -0.063 0.000 0.999 121 V HN 0.599 nan 8.190 nan 0.000 0.439 122 V N 4.897 124.714 119.914 -0.161 0.000 2.350 122 V HA 0.668 4.778 4.120 -0.017 0.000 0.285 122 V C 0.299 176.271 176.094 -0.203 0.000 1.014 122 V CA -0.252 61.877 62.300 -0.284 0.000 0.831 122 V CB 1.634 33.235 31.823 -0.369 0.000 1.000 122 V HN 1.003 nan 8.190 nan 0.000 0.433 123 T N 1.152 115.594 114.554 -0.187 0.000 2.901 123 T HA 0.528 4.868 4.350 -0.017 0.000 0.293 123 T C -0.360 174.283 174.700 -0.096 0.000 1.084 123 T CA -0.898 61.135 62.100 -0.113 0.000 1.008 123 T CB 2.039 70.862 68.868 -0.076 0.000 1.170 123 T HN 0.408 nan 8.240 nan 0.000 0.509 124 N N 0.000 118.664 118.700 -0.061 0.000 1.763 124 N HA 0.000 4.730 4.740 -0.017 0.000 0.220 124 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 124 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667