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 3i9p_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 0.000 174.982 174.990 -0.014 0.000 1.270 10 C CA 0.000 59.023 59.018 0.008 0.000 1.963 10 C CB 0.000 27.772 27.740 0.053 0.000 2.134 11 P HA 0.079 nan 4.420 nan 0.000 0.225 11 P C 0.085 177.289 177.300 -0.160 0.000 1.156 11 P CA 0.639 63.725 63.100 -0.023 0.000 0.787 11 P CB 0.464 32.196 31.700 0.053 0.000 0.802 12 L N -0.112 120.920 121.223 -0.319 0.000 2.409 12 L HA 0.633 4.971 4.340 -0.003 0.000 0.272 12 L C -1.001 175.736 176.870 -0.223 0.000 0.980 12 L CA -0.795 53.837 54.840 -0.347 0.000 0.826 12 L CB 1.971 43.628 42.059 -0.669 0.000 1.268 12 L HN -0.228 nan 8.230 nan 0.000 0.407 13 M N 5.376 124.864 119.600 -0.187 0.000 2.457 13 M HA 0.598 5.076 4.480 -0.003 0.000 0.300 13 M C -1.959 174.208 176.300 -0.222 0.000 1.141 13 M CA -0.603 54.543 55.300 -0.257 0.000 0.901 13 M CB 2.253 34.669 32.600 -0.305 0.000 1.687 13 M HN 0.372 nan 8.290 nan 0.000 0.449 14 V N 4.569 124.335 119.914 -0.247 0.000 2.448 14 V HA 0.517 4.635 4.120 -0.003 0.000 0.295 14 V C -0.493 175.484 176.094 -0.194 0.000 1.025 14 V CA -0.766 61.425 62.300 -0.182 0.000 0.859 14 V CB 1.911 33.647 31.823 -0.146 0.000 0.988 14 V HN 0.823 nan 8.190 nan 0.000 0.431 15 K N 3.923 124.233 120.400 -0.150 0.000 2.345 15 K HA 0.807 5.125 4.320 -0.003 0.000 0.255 15 K C -1.747 174.784 176.600 -0.116 0.000 0.934 15 K CA -0.477 55.732 56.287 -0.129 0.000 0.801 15 K CB 2.104 34.544 32.500 -0.099 0.000 1.137 15 K HN 0.478 nan 8.250 nan 0.000 0.424 16 V N 5.663 125.497 119.914 -0.133 0.000 2.588 16 V HA 0.466 4.584 4.120 -0.003 0.000 0.304 16 V C -0.561 175.439 176.094 -0.157 0.000 1.042 16 V CA -0.890 61.313 62.300 -0.162 0.000 0.877 16 V CB 1.578 33.254 31.823 -0.245 0.000 0.996 16 V HN 0.722 nan 8.190 nan 0.000 0.425 17 L N 3.091 124.247 121.223 -0.113 0.000 2.342 17 L HA 0.649 4.987 4.340 -0.003 0.000 0.271 17 L C -0.809 176.035 176.870 -0.044 0.000 1.008 17 L CA -0.587 54.214 54.840 -0.065 0.000 0.818 17 L CB 2.295 44.349 42.059 -0.009 0.000 1.296 17 L HN 0.582 nan 8.230 nan 0.000 0.427 18 D N 1.318 121.724 120.400 0.009 0.000 2.392 18 D HA 0.344 4.983 4.640 -0.003 0.000 0.228 18 D C 0.427 176.859 176.300 0.220 0.000 1.074 18 D CA -0.352 53.732 54.000 0.140 0.000 0.838 18 D CB 2.170 43.066 40.800 0.160 0.000 1.067 18 D HN 0.597 nan 8.370 nan 0.000 0.511 19 A N 3.290 126.283 122.820 0.288 0.000 2.167 19 A HA 0.017 4.335 4.320 -0.003 0.000 0.214 19 A C 1.862 179.576 177.584 0.215 0.000 1.151 19 A CA 0.549 52.715 52.037 0.215 0.000 0.735 19 A CB 0.135 19.251 19.000 0.192 0.000 0.802 19 A HN 0.480 nan 8.150 nan 0.000 0.467 20 V N -0.861 119.245 119.914 0.320 0.000 2.426 20 V HA -0.054 4.065 4.120 -0.003 0.000 0.242 20 V C 2.432 178.647 176.094 0.202 0.000 1.036 20 V CA 1.767 64.219 62.300 0.253 0.000 1.044 20 V CB -0.467 31.557 31.823 0.335 0.000 0.688 20 V HN 0.420 nan 8.190 nan 0.000 0.462 21 R N 0.209 120.846 120.500 0.228 0.000 2.280 21 R HA 0.297 4.636 4.340 -0.003 0.000 0.195 21 R C 1.317 177.685 176.300 0.115 0.000 0.935 21 R CA 0.619 56.811 56.100 0.154 0.000 1.033 21 R CB -0.087 30.305 30.300 0.153 0.000 0.964 21 R HN 0.540 nan 8.270 nan 0.000 0.489 22 G N 0.970 109.842 108.800 0.120 0.000 2.324 22 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.292 22 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.292 22 G C -0.287 174.653 174.900 0.067 0.000 1.079 22 G CA 0.522 45.673 45.100 0.084 0.000 1.026 22 G HN 0.463 nan 8.290 nan 0.000 0.506 23 S N -1.123 114.620 115.700 0.071 0.000 2.579 23 S HA 0.884 5.352 4.470 -0.003 0.000 0.272 23 S C -2.921 171.694 174.600 0.024 0.000 1.141 23 S CA -1.242 56.989 58.200 0.050 0.000 0.843 23 S CB 3.252 66.492 63.200 0.066 0.000 1.122 23 S HN 0.237 nan 8.310 nan 0.000 0.468 24 P HA 0.236 nan 4.420 nan 0.000 0.266 24 P C -0.617 176.644 177.300 -0.066 0.000 1.195 24 P CA 0.095 63.174 63.100 -0.035 0.000 0.768 24 P CB 0.114 31.799 31.700 -0.025 0.000 0.838 25 A N 4.172 126.878 122.820 -0.190 0.000 2.343 25 A HA 0.439 4.757 4.320 -0.003 0.000 0.305 25 A C 0.388 177.809 177.584 -0.272 0.000 1.308 25 A CA -0.407 51.379 52.037 -0.418 0.000 0.949 25 A CB -1.000 17.462 19.000 -0.897 0.000 1.148 25 A HN 0.519 nan 8.150 nan 0.000 0.545 26 I N 0.202 120.730 120.570 -0.070 0.000 2.498 26 I HA 0.659 4.827 4.170 -0.003 0.000 0.301 26 I C 0.416 176.543 176.117 0.016 0.000 0.984 26 I CA -0.803 60.482 61.300 -0.026 0.000 1.204 26 I CB 0.945 38.951 38.000 0.011 0.000 1.362 26 I HN 0.600 nan 8.210 nan 0.000 0.471 27 N N 2.183 120.875 118.700 -0.014 0.000 2.782 27 N HA -0.139 4.599 4.740 -0.003 0.000 0.251 27 N C -0.876 174.633 175.510 -0.002 0.000 1.101 27 N CA 1.003 54.053 53.050 0.001 0.000 0.764 27 N CB -1.223 37.281 38.487 0.029 0.000 1.122 27 N HN 0.537 nan 8.380 nan 0.000 0.561 28 V N 0.733 120.606 119.914 -0.068 0.000 2.455 28 V HA 0.586 4.704 4.120 -0.003 0.000 0.273 28 V C 1.203 177.254 176.094 -0.071 0.000 1.045 28 V CA -0.306 61.937 62.300 -0.094 0.000 0.976 28 V CB 0.904 32.576 31.823 -0.251 0.000 0.993 28 V HN 0.408 nan 8.190 nan 0.000 0.475 29 A N 5.597 128.405 122.820 -0.019 0.000 2.477 29 A HA 0.550 4.869 4.320 -0.003 0.000 0.246 29 A C -0.274 177.305 177.584 -0.008 0.000 1.078 29 A CA -0.057 51.978 52.037 -0.003 0.000 0.770 29 A CB 0.282 19.338 19.000 0.094 0.000 1.011 29 A HN 0.735 nan 8.150 nan 0.000 0.494 30 V N 4.772 124.629 119.914 -0.095 0.000 2.623 30 V HA 0.358 4.476 4.120 -0.003 0.000 0.304 30 V C -0.637 175.311 176.094 -0.242 0.000 1.054 30 V CA -0.564 61.680 62.300 -0.094 0.000 0.882 30 V CB 1.687 33.437 31.823 -0.123 0.000 1.002 30 V HN 0.964 nan 8.190 nan 0.000 0.424 31 H N 3.085 122.080 119.070 -0.124 0.000 2.547 31 H HA 0.583 5.138 4.556 -0.002 0.000 0.342 31 H C -1.043 174.031 175.328 -0.423 0.000 1.048 31 H CA -0.463 55.403 56.048 -0.302 0.000 1.204 31 H CB 2.483 32.049 29.762 -0.327 0.000 1.493 31 H HN 0.411 nan 8.280 nan 0.000 0.511 32 V N 5.117 124.818 119.914 -0.356 0.000 2.435 32 V HA 0.324 4.442 4.120 -0.003 0.000 0.290 32 V C -0.390 175.546 176.094 -0.265 0.000 1.030 32 V CA -0.526 61.707 62.300 -0.112 0.000 0.881 32 V CB 0.795 32.735 31.823 0.196 0.000 0.983 32 V HN 0.477 nan 8.190 nan 0.000 0.445 33 F N 2.821 122.873 119.950 0.171 0.000 2.546 33 F HA 0.707 5.232 4.527 -0.003 0.000 0.320 33 F C 0.176 176.067 175.800 0.153 0.000 1.076 33 F CA -0.807 57.316 58.000 0.205 0.000 0.928 33 F CB 1.942 41.019 39.000 0.127 0.000 1.189 33 F HN 0.325 nan 8.300 nan 0.000 0.465 34 R N 1.878 122.523 120.500 0.242 0.000 2.514 34 R HA 0.364 4.703 4.340 -0.003 0.000 0.301 34 R C -0.751 175.540 176.300 -0.016 0.000 0.962 34 R CA -0.867 55.092 56.100 -0.235 0.000 0.882 34 R CB 1.300 31.243 30.300 -0.594 0.000 1.143 34 R HN 0.668 nan 8.270 nan 0.000 0.452 35 K N 2.764 123.013 120.400 -0.252 0.000 2.383 35 K HA 0.164 4.482 4.320 -0.003 0.000 0.286 35 K C -0.494 175.878 176.600 -0.379 0.000 1.051 35 K CA -0.042 55.891 56.287 -0.591 0.000 0.974 35 K CB 0.856 32.882 32.500 -0.789 0.000 0.968 35 K HN 0.679 nan 8.250 nan 0.000 0.475 36 A N 3.386 126.023 122.820 -0.306 0.000 2.296 36 A HA 0.376 4.694 4.320 -0.003 0.000 0.264 36 A C 1.206 178.665 177.584 -0.209 0.000 1.097 36 A CA 0.443 52.361 52.037 -0.200 0.000 0.811 36 A CB 0.485 19.409 19.000 -0.126 0.000 1.072 36 A HN 0.919 nan 8.150 nan 0.000 0.495 37 A N 0.241 122.973 122.820 -0.147 0.000 1.940 37 A HA -0.150 4.168 4.320 -0.003 0.000 0.219 37 A C 1.236 178.740 177.584 -0.133 0.000 1.176 37 A CA 2.093 54.053 52.037 -0.129 0.000 0.631 37 A CB -0.770 18.176 19.000 -0.090 0.000 0.814 37 A HN 0.897 nan 8.150 nan 0.000 0.446 38 D N 0.112 120.434 120.400 -0.129 0.000 2.400 38 D HA 0.142 4.780 4.640 -0.003 0.000 0.243 38 D C -0.195 176.001 176.300 -0.173 0.000 1.184 38 D CA 0.424 54.349 54.000 -0.125 0.000 0.853 38 D CB -1.226 39.518 40.800 -0.094 0.000 0.944 38 D HN 0.583 nan 8.370 nan 0.000 0.501 39 D N -1.364 118.893 120.400 -0.238 0.000 2.739 39 D HA -0.274 4.364 4.640 -0.003 0.000 0.230 39 D C -0.228 175.806 176.300 -0.444 0.000 1.167 39 D CA 1.345 55.126 54.000 -0.365 0.000 0.640 39 D CB -2.490 38.119 40.800 -0.318 0.000 1.045 39 D HN 0.477 nan 8.370 nan 0.000 0.421 40 T N -4.644 109.697 114.554 -0.356 0.000 2.922 40 T HA 0.480 4.828 4.350 -0.003 0.000 0.285 40 T C -0.047 174.417 174.700 -0.394 0.000 1.005 40 T CA -1.047 60.865 62.100 -0.313 0.000 1.061 40 T CB 0.956 69.748 68.868 -0.126 0.000 1.007 40 T HN 0.287 nan 8.240 nan 0.000 0.502 41 W N 1.519 122.759 121.300 -0.100 0.000 2.388 41 W HA 0.370 5.030 4.660 0.000 0.000 0.308 41 W C 0.573 177.131 176.519 0.065 0.000 1.263 41 W CA -0.667 56.629 57.345 -0.083 0.000 1.286 41 W CB 0.439 29.702 29.460 -0.329 0.000 1.294 41 W HN 0.618 nan 8.180 nan 0.000 0.493 42 E N 5.097 125.513 120.200 0.361 0.000 2.134 42 E HA 0.222 4.570 4.350 -0.003 0.000 0.278 42 E C -2.141 174.736 176.600 0.462 0.000 0.959 42 E CA -2.071 54.523 56.400 0.324 0.000 0.783 42 E CB 1.135 30.935 29.700 0.166 0.000 1.095 42 E HN -0.056 nan 8.360 nan 0.000 0.399 43 P HA -0.091 nan 4.420 nan 0.000 0.265 43 P C -0.704 176.721 177.300 0.207 0.000 1.187 43 P CA 0.481 63.699 63.100 0.198 0.000 0.766 43 P CB 0.356 32.144 31.700 0.147 0.000 0.820 44 F N 2.653 122.566 119.950 -0.062 0.000 2.455 44 F HA 0.602 5.125 4.527 -0.007 0.000 0.278 44 F C -0.297 175.487 175.800 -0.027 0.000 0.887 44 F CA 0.556 58.570 58.000 0.024 0.000 1.104 44 F CB 0.300 39.378 39.000 0.130 0.000 0.949 44 F HN 0.390 nan 8.300 nan 0.000 0.750 45 A N -0.038 122.706 122.820 -0.125 0.000 2.608 45 A HA 0.700 5.018 4.320 -0.003 0.000 0.292 45 A C -1.090 176.344 177.584 -0.250 0.000 1.066 45 A CA 0.115 52.006 52.037 -0.243 0.000 0.676 45 A CB 0.699 19.530 19.000 -0.282 0.000 1.277 45 A HN 0.705 nan 8.150 nan 0.000 0.413 46 S N -0.752 114.772 115.700 -0.294 0.000 2.611 46 S HA 0.967 5.436 4.470 -0.003 0.000 0.268 46 S C -0.230 174.175 174.600 -0.326 0.000 1.156 46 S CA 0.028 57.962 58.200 -0.443 0.000 0.817 46 S CB 1.013 63.686 63.200 -0.879 0.000 1.122 46 S HN 2.700 nan 8.310 nan 0.000 0.466 47 G N 0.175 108.776 108.800 -0.331 0.000 2.428 47 G HA2 0.569 4.528 3.960 -0.003 0.000 0.304 47 G HA3 0.569 4.528 3.960 -0.003 0.000 0.304 47 G C -2.368 172.426 174.900 -0.177 0.000 1.303 47 G CA -0.913 44.063 45.100 -0.206 0.000 0.825 47 G HN 0.721 nan 8.290 nan 0.000 0.484 48 K N 0.687 121.017 120.400 -0.116 0.000 2.324 48 K HA 0.573 4.891 4.320 -0.003 0.000 0.253 48 K C 0.088 176.640 176.600 -0.081 0.000 0.932 48 K CA -0.627 55.607 56.287 -0.088 0.000 0.799 48 K CB 2.001 34.468 32.500 -0.056 0.000 1.154 48 K HN 0.808 nan 8.250 nan 0.000 0.425 49 T N -0.460 114.039 114.554 -0.092 0.000 2.946 49 T HA 0.019 4.367 4.350 -0.003 0.000 0.311 49 T C 0.810 175.477 174.700 -0.054 0.000 1.063 49 T CA -0.600 61.447 62.100 -0.089 0.000 1.139 49 T CB 0.619 69.411 68.868 -0.126 0.000 0.994 49 T HN 0.578 nan 8.240 nan 0.000 0.547 50 S N 2.008 117.690 115.700 -0.030 0.000 2.640 50 S HA 0.197 4.665 4.470 -0.003 0.000 0.262 50 S C 1.104 175.695 174.600 -0.014 0.000 1.232 50 S CA -0.883 57.310 58.200 -0.011 0.000 0.988 50 S CB 0.383 63.593 63.200 0.017 0.000 1.034 50 S HN 0.746 nan 8.310 nan 0.000 0.569 51 E N 0.721 120.917 120.200 -0.006 0.000 2.409 51 E HA -0.064 4.284 4.350 -0.003 0.000 0.198 51 E C 1.687 178.285 176.600 -0.004 0.000 1.024 51 E CA 1.066 57.464 56.400 -0.004 0.000 0.861 51 E CB -0.376 29.323 29.700 -0.001 0.000 0.788 51 E HN 0.752 nan 8.360 nan 0.000 0.521 52 S N -0.888 114.812 115.700 -0.001 0.000 2.605 52 S HA 0.255 4.723 4.470 -0.003 0.000 0.217 52 S C 1.481 176.073 174.600 -0.014 0.000 0.958 52 S CA 0.379 58.580 58.200 0.002 0.000 0.919 52 S CB 0.308 63.520 63.200 0.019 0.000 0.780 52 S HN 0.246 nan 8.310 nan 0.000 0.507 53 G N 0.474 109.252 108.800 -0.037 0.000 2.153 53 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.252 53 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.252 53 G C -0.277 174.571 174.900 -0.086 0.000 0.994 53 G CA 0.355 45.407 45.100 -0.081 0.000 0.698 53 G HN 0.625 nan 8.290 nan 0.000 0.521 54 E N -1.101 119.070 120.200 -0.049 0.000 2.221 54 E HA 0.708 5.056 4.350 -0.003 0.000 0.268 54 E C -0.792 175.754 176.600 -0.089 0.000 0.933 54 E CA -1.062 55.288 56.400 -0.083 0.000 0.809 54 E CB 2.063 31.777 29.700 0.023 0.000 1.190 54 E HN 0.180 nan 8.360 nan 0.000 0.406 55 L N 3.223 124.311 121.223 -0.224 0.000 2.415 55 L HA 0.311 4.649 4.340 -0.003 0.000 0.268 55 L C -1.356 175.337 176.870 -0.296 0.000 0.984 55 L CA -0.253 54.483 54.840 -0.173 0.000 0.853 55 L CB 0.648 42.613 42.059 -0.157 0.000 1.215 55 L HN 0.586 nan 8.230 nan 0.000 0.419 56 H N 3.069 122.090 119.070 -0.081 0.000 2.615 56 H HA 0.562 5.103 4.556 -0.025 0.000 0.346 56 H C 0.653 175.928 175.328 -0.087 0.000 1.200 56 H CA -0.169 55.831 56.048 -0.080 0.000 1.264 56 H CB 1.913 31.636 29.762 -0.065 0.000 1.699 56 H HN 0.773 nan 8.280 nan 0.000 0.567 57 G N 0.953 109.777 108.800 0.040 0.000 2.176 57 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.252 57 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.252 57 G C 0.955 175.808 174.900 -0.078 0.000 1.024 57 G CA 0.532 45.620 45.100 -0.020 0.000 0.755 57 G HN 0.530 nan 8.290 nan 0.000 0.507 58 L N -1.208 119.952 121.223 -0.106 0.000 2.109 58 L HA 0.204 4.542 4.340 -0.003 0.000 0.207 58 L C 1.704 178.466 176.870 -0.180 0.000 1.086 58 L CA 1.927 56.680 54.840 -0.145 0.000 0.760 58 L CB 0.032 42.012 42.059 -0.133 0.000 0.910 58 L HN 0.471 nan 8.230 nan 0.000 0.437 59 T N -2.161 112.311 114.554 -0.136 0.000 2.731 59 T HA 0.437 4.786 4.350 -0.003 0.000 0.300 59 T C -1.026 173.658 174.700 -0.027 0.000 1.283 59 T CA -0.295 61.747 62.100 -0.096 0.000 1.005 59 T CB 1.719 70.627 68.868 0.068 0.000 1.420 59 T HN 0.142 nan 8.240 nan 0.000 0.503 60 T N -0.261 114.327 114.554 0.056 0.000 2.916 60 T HA 0.547 4.895 4.350 -0.003 0.000 0.292 60 T C 0.747 175.543 174.700 0.160 0.000 1.064 60 T CA -0.797 61.346 62.100 0.073 0.000 1.011 60 T CB 1.738 70.638 68.868 0.053 0.000 1.152 60 T HN 0.526 nan 8.240 nan 0.000 0.510 61 E N 0.763 121.047 120.200 0.140 0.000 2.209 61 E HA -0.157 4.191 4.350 -0.003 0.000 0.196 61 E C 1.943 178.650 176.600 0.178 0.000 0.993 61 E CA 1.277 57.786 56.400 0.181 0.000 0.819 61 E CB 0.114 29.889 29.700 0.126 0.000 0.745 61 E HN 0.792 nan 8.360 nan 0.000 0.477 62 E N 0.700 120.984 120.200 0.141 0.000 2.076 62 E HA -0.165 4.183 4.350 -0.003 0.000 0.190 62 E C 1.950 178.646 176.600 0.161 0.000 0.979 62 E CA 0.712 57.186 56.400 0.123 0.000 0.807 62 E CB -0.386 29.366 29.700 0.086 0.000 0.761 62 E HN 0.356 nan 8.360 nan 0.000 0.454 63 E N 0.252 120.574 120.200 0.204 0.000 2.158 63 E HA -0.107 4.241 4.350 -0.003 0.000 0.191 63 E C 0.122 177.005 176.600 0.471 0.000 0.982 63 E CA -0.026 56.546 56.400 0.286 0.000 0.823 63 E CB -0.030 29.802 29.700 0.220 0.000 0.766 63 E HN 0.088 nan 8.360 nan 0.000 0.468 64 F N 2.434 122.541 119.950 0.262 0.000 2.661 64 F HA 0.193 4.723 4.527 0.004 0.000 0.356 64 F C -0.385 175.488 175.800 0.122 0.000 1.244 64 F CA -0.401 57.718 58.000 0.199 0.000 1.290 64 F CB -0.081 38.973 39.000 0.090 0.000 1.677 64 F HN -0.275 nan 8.300 nan 0.000 0.649 65 V N 3.315 123.229 119.914 0.001 0.000 2.953 65 V HA 0.071 4.189 4.120 -0.003 0.000 0.304 65 V C 0.571 176.558 176.094 -0.178 0.000 1.073 65 V CA -0.759 61.505 62.300 -0.059 0.000 1.064 65 V CB 1.111 32.947 31.823 0.023 0.000 1.047 65 V HN 0.435 nan 8.190 nan 0.000 0.478 66 E N 1.559 121.681 120.200 -0.131 0.000 2.467 66 E HA 0.383 4.732 4.350 -0.003 0.000 0.264 66 E C 0.314 176.843 176.600 -0.118 0.000 1.020 66 E CA 0.954 57.285 56.400 -0.114 0.000 0.945 66 E CB 0.480 30.145 29.700 -0.058 0.000 0.942 66 E HN 0.945 nan 8.360 nan 0.000 0.449 67 G N 1.337 110.064 108.800 -0.123 0.000 2.324 67 G HA2 0.225 4.183 3.960 -0.003 0.000 0.293 67 G HA3 0.225 4.183 3.960 -0.003 0.000 0.293 67 G C -1.395 173.332 174.900 -0.288 0.000 1.297 67 G CA -1.072 43.860 45.100 -0.279 0.000 0.853 67 G HN 0.388 nan 8.290 nan 0.000 0.535 68 I N 0.648 120.982 120.570 -0.395 0.000 2.336 68 I HA 0.492 4.660 4.170 -0.003 0.000 0.292 68 I C -0.879 175.009 176.117 -0.381 0.000 0.991 68 I CA -0.638 60.512 61.300 -0.250 0.000 1.227 68 I CB 1.341 39.274 38.000 -0.112 0.000 1.366 68 I HN 0.414 nan 8.210 nan 0.000 0.466 69 Y N 4.723 124.784 120.300 -0.398 0.000 2.485 69 Y HA 0.480 5.031 4.550 0.002 0.000 0.345 69 Y C -0.081 175.571 175.900 -0.414 0.000 0.998 69 Y CA -0.814 57.035 58.100 -0.418 0.000 1.059 69 Y CB 2.081 40.065 38.460 -0.794 0.000 1.234 69 Y HN 0.404 nan 8.280 nan 0.000 0.461 70 K N 1.943 122.240 120.400 -0.171 0.000 2.345 70 K HA 0.717 5.035 4.320 -0.003 0.000 0.255 70 K C -2.002 174.625 176.600 0.044 0.000 0.934 70 K CA -0.619 55.473 56.287 -0.326 0.000 0.801 70 K CB 1.336 33.124 32.500 -1.186 0.000 1.137 70 K HN 0.516 nan 8.250 nan 0.000 0.424 71 V N 3.927 123.906 119.914 0.109 0.000 2.347 71 V HA 0.261 4.379 4.120 -0.003 0.000 0.280 71 V C -0.493 175.633 176.094 0.053 0.000 1.021 71 V CA -0.670 61.705 62.300 0.124 0.000 0.847 71 V CB 1.155 33.072 31.823 0.158 0.000 0.990 71 V HN 0.835 nan 8.190 nan 0.000 0.444 72 E N 4.885 125.135 120.200 0.084 0.000 2.133 72 E HA 0.559 4.907 4.350 -0.003 0.000 0.274 72 E C -1.126 175.486 176.600 0.019 0.000 0.930 72 E CA -0.531 55.875 56.400 0.011 0.000 0.770 72 E CB 1.223 30.973 29.700 0.083 0.000 1.104 72 E HN 0.647 nan 8.360 nan 0.000 0.403 73 I N 3.711 124.265 120.570 -0.027 0.000 2.330 73 I HA 0.116 4.284 4.170 -0.003 0.000 0.289 73 I C -0.075 176.046 176.117 0.007 0.000 1.001 73 I CA -0.693 60.584 61.300 -0.039 0.000 1.193 73 I CB 1.365 39.296 38.000 -0.115 0.000 1.345 73 I HN 0.479 nan 8.210 nan 0.000 0.461 74 D N 5.107 125.528 120.400 0.036 0.000 2.600 74 D HA -0.021 4.617 4.640 -0.003 0.000 0.226 74 D C 1.566 177.900 176.300 0.057 0.000 1.119 74 D CA 0.046 54.091 54.000 0.075 0.000 1.051 74 D CB 0.457 41.310 40.800 0.088 0.000 1.106 74 D HN 0.685 nan 8.370 nan 0.000 0.491 75 T N -0.600 113.991 114.554 0.062 0.000 2.821 75 T HA -0.187 4.161 4.350 -0.003 0.000 0.267 75 T C 1.830 176.657 174.700 0.212 0.000 1.046 75 T CA 0.883 63.032 62.100 0.080 0.000 1.139 75 T CB 0.002 68.961 68.868 0.152 0.000 0.871 75 T HN 0.256 nan 8.240 nan 0.000 0.454 76 K N 1.041 121.576 120.400 0.225 0.000 2.009 76 K HA -0.107 4.211 4.320 -0.003 0.000 0.210 76 K C 2.605 179.313 176.600 0.180 0.000 1.049 76 K CA 1.673 58.100 56.287 0.233 0.000 0.929 76 K CB -0.378 32.206 32.500 0.140 0.000 0.714 76 K HN 0.364 nan 8.250 nan 0.000 0.440 77 S N 0.011 115.783 115.700 0.119 0.000 2.382 77 S HA -0.172 4.296 4.470 -0.003 0.000 0.228 77 S C 1.569 176.202 174.600 0.055 0.000 1.027 77 S CA 1.228 59.477 58.200 0.081 0.000 0.991 77 S CB -0.472 62.769 63.200 0.068 0.000 0.823 77 S HN 0.414 nan 8.310 nan 0.000 0.469 78 Y N 1.038 121.275 120.300 -0.104 0.000 2.097 78 Y HA -0.219 4.335 4.550 0.006 0.000 0.282 78 Y C 1.887 177.651 175.900 -0.227 0.000 1.152 78 Y CA 1.396 59.344 58.100 -0.254 0.000 1.136 78 Y CB -0.684 37.494 38.460 -0.470 0.000 0.975 78 Y HN 0.284 nan 8.280 nan 0.000 0.498 79 W N 0.760 122.059 121.300 -0.002 0.000 2.358 79 W HA -0.134 4.524 4.660 -0.003 0.000 0.303 79 W C 2.468 178.939 176.519 -0.080 0.000 1.208 79 W CA 1.255 58.557 57.345 -0.072 0.000 1.274 79 W CB -0.277 29.227 29.460 0.073 0.000 1.138 79 W HN -0.077 nan 8.180 nan 0.000 0.515 80 K N 0.354 120.855 120.400 0.169 0.000 2.020 80 K HA -0.234 4.084 4.320 -0.003 0.000 0.212 80 K C 2.246 178.858 176.600 0.019 0.000 1.050 80 K CA 1.863 58.202 56.287 0.087 0.000 0.929 80 K CB -0.742 31.800 32.500 0.071 0.000 0.714 80 K HN 0.136 nan 8.250 nan 0.000 0.443 81 A N 0.625 123.417 122.820 -0.046 0.000 2.024 81 A HA -0.135 4.183 4.320 -0.003 0.000 0.220 81 A C 1.886 179.410 177.584 -0.100 0.000 1.164 81 A CA 1.330 53.320 52.037 -0.079 0.000 0.643 81 A CB -0.298 18.640 19.000 -0.103 0.000 0.806 81 A HN 0.131 nan 8.150 nan 0.000 0.451 82 L N -1.442 119.699 121.223 -0.136 0.000 2.418 82 L HA 0.227 4.565 4.340 -0.003 0.000 0.218 82 L C 1.704 178.586 176.870 0.020 0.000 1.125 82 L CA 1.208 56.001 54.840 -0.079 0.000 0.835 82 L CB -0.482 41.526 42.059 -0.085 0.000 0.953 82 L HN 0.616 nan 8.230 nan 0.000 0.454 83 G N 0.175 109.000 108.800 0.042 0.000 2.171 83 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.238 83 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.238 83 G C 0.122 175.072 174.900 0.084 0.000 1.039 83 G CA 0.161 45.294 45.100 0.056 0.000 0.759 83 G HN 0.266 nan 8.290 nan 0.000 0.501 84 I N 0.718 121.371 120.570 0.137 0.000 2.436 84 I HA 0.352 4.520 4.170 -0.003 0.000 0.289 84 I C 0.519 176.714 176.117 0.130 0.000 1.010 84 I CA -0.863 60.514 61.300 0.129 0.000 1.098 84 I CB 2.083 40.178 38.000 0.159 0.000 1.266 84 I HN 0.030 nan 8.210 nan 0.000 0.434 85 S N 7.828 123.583 115.700 0.092 0.000 2.509 85 S HA 0.164 4.632 4.470 -0.003 0.000 0.287 85 S C -2.119 172.531 174.600 0.083 0.000 1.248 85 S CA -0.625 57.642 58.200 0.111 0.000 1.089 85 S CB -0.067 63.220 63.200 0.144 0.000 0.900 85 S HN 0.396 nan 8.310 nan 0.000 0.496 86 P HA 0.313 nan 4.420 nan 0.000 0.285 86 P C 0.349 177.494 177.300 -0.258 0.000 1.269 86 P CA -0.760 62.287 63.100 -0.089 0.000 0.844 86 P CB 0.841 32.650 31.700 0.181 0.000 1.094 87 F N 1.111 120.611 119.950 -0.751 0.000 2.220 87 F HA 0.072 4.596 4.527 -0.005 0.000 0.290 87 F C 1.179 176.683 175.800 -0.493 0.000 1.080 87 F CA 0.919 58.366 58.000 -0.922 0.000 1.318 87 F CB -0.339 37.789 39.000 -1.454 0.000 1.063 87 F HN 0.239 nan 8.300 nan 0.000 0.498 88 H N 1.233 120.190 119.070 -0.187 0.000 2.562 88 H HA 0.105 4.661 4.556 0.000 0.000 0.352 88 H C 0.990 176.200 175.328 -0.195 0.000 1.125 88 H CA -0.209 55.720 56.048 -0.198 0.000 1.379 88 H CB 1.069 30.908 29.762 0.130 0.000 1.464 88 H HN 0.207 nan 8.280 nan 0.000 0.563 89 E N 1.352 121.433 120.200 -0.199 0.000 2.150 89 E HA -0.076 4.272 4.350 -0.003 0.000 0.193 89 E C 0.722 177.310 176.600 -0.022 0.000 0.985 89 E CA 1.205 57.517 56.400 -0.147 0.000 0.814 89 E CB 0.238 29.810 29.700 -0.214 0.000 0.752 89 E HN 0.741 nan 8.360 nan 0.000 0.466 90 H N -3.490 115.625 119.070 0.074 0.000 2.876 90 H HA 0.600 5.153 4.556 -0.005 0.000 0.284 90 H C -1.436 173.818 175.328 -0.124 0.000 1.445 90 H CA -0.794 55.254 56.048 -0.000 0.000 1.141 90 H CB 0.782 30.532 29.762 -0.021 0.000 1.816 90 H HN -0.083 nan 8.280 nan 0.000 0.511 91 A N 1.186 123.948 122.820 -0.097 0.000 2.273 91 A HA 0.407 4.725 4.320 -0.003 0.000 0.315 91 A C -0.394 177.122 177.584 -0.114 0.000 1.256 91 A CA -0.645 51.059 52.037 -0.554 0.000 0.851 91 A CB 0.864 19.216 19.000 -1.081 0.000 1.172 91 A HN 0.552 nan 8.150 nan 0.000 0.508 92 E N 1.329 121.568 120.200 0.065 0.000 2.179 92 E HA 0.532 4.880 4.350 -0.003 0.000 0.275 92 E C -1.227 175.418 176.600 0.074 0.000 0.945 92 E CA -0.627 55.801 56.400 0.046 0.000 0.792 92 E CB 2.237 31.976 29.700 0.064 0.000 1.125 92 E HN 0.391 nan 8.360 nan 0.000 0.397 93 V N 3.338 123.295 119.914 0.071 0.000 2.483 93 V HA 0.307 4.425 4.120 -0.003 0.000 0.297 93 V C -0.432 175.798 176.094 0.228 0.000 1.027 93 V CA -0.802 61.596 62.300 0.164 0.000 0.855 93 V CB 1.733 33.653 31.823 0.160 0.000 0.995 93 V HN 0.380 nan 8.190 nan 0.000 0.424 94 V N 6.465 126.523 119.914 0.241 0.000 2.487 94 V HA 0.753 4.871 4.120 -0.003 0.000 0.298 94 V C -0.638 175.667 176.094 0.352 0.000 1.028 94 V CA -0.518 61.903 62.300 0.201 0.000 0.860 94 V CB 1.425 33.322 31.823 0.123 0.000 0.991 94 V HN 0.845 nan 8.190 nan 0.000 0.427 95 F N 1.064 121.103 119.950 0.148 0.000 2.678 95 F HA 0.728 5.259 4.527 0.008 0.000 0.308 95 F C -0.424 175.467 175.800 0.153 0.000 1.118 95 F CA -0.884 57.200 58.000 0.140 0.000 0.959 95 F CB 1.255 40.329 39.000 0.124 0.000 1.305 95 F HN 0.250 nan 8.300 nan 0.000 0.443 96 T N 2.315 117.007 114.554 0.230 0.000 2.780 96 T HA 0.634 4.982 4.350 -0.003 0.000 0.294 96 T C 0.110 174.954 174.700 0.239 0.000 0.949 96 T CA -0.096 62.076 62.100 0.120 0.000 1.074 96 T CB 1.026 69.957 68.868 0.104 0.000 0.910 96 T HN 0.910 nan 8.240 nan 0.000 0.501 97 A N 5.952 128.815 122.820 0.072 0.000 2.347 97 A HA 0.477 4.795 4.320 -0.003 0.000 0.287 97 A C 1.049 178.683 177.584 0.083 0.000 1.199 97 A CA -0.838 51.195 52.037 -0.007 0.000 0.851 97 A CB -0.350 18.290 19.000 -0.600 0.000 1.118 97 A HN 1.062 nan 8.150 nan 0.000 0.525 98 N N 2.396 121.250 118.700 0.257 0.000 1.765 98 N HA -0.230 4.508 4.740 -0.003 0.000 0.109 98 N C -0.525 175.048 175.510 0.104 0.000 0.747 98 N CA 1.404 54.564 53.050 0.183 0.000 0.854 98 N CB -0.875 37.705 38.487 0.155 0.000 0.836 98 N HN 0.657 nan 8.380 nan 0.000 0.770 99 D N -0.141 120.303 120.400 0.073 0.000 2.364 99 D HA 0.096 4.734 4.640 -0.003 0.000 0.236 99 D C 0.144 176.491 176.300 0.079 0.000 1.221 99 D CA 0.831 54.871 54.000 0.066 0.000 0.891 99 D CB 0.173 40.999 40.800 0.043 0.000 1.190 99 D HN 0.593 nan 8.370 nan 0.000 0.449 100 S N -0.186 115.553 115.700 0.064 0.000 2.406 100 S HA 0.597 5.065 4.470 -0.003 0.000 0.224 100 S C 0.274 174.907 174.600 0.055 0.000 1.426 100 S CA -0.238 57.993 58.200 0.051 0.000 1.179 100 S CB 1.046 64.268 63.200 0.036 0.000 1.042 100 S HN 0.842 nan 8.310 nan 0.000 0.479 101 G N 2.814 111.656 108.800 0.071 0.000 2.603 101 G HA2 0.047 4.005 3.960 -0.003 0.000 0.686 101 G HA3 0.047 4.005 3.960 -0.003 0.000 0.686 101 G C -3.581 171.391 174.900 0.119 0.000 1.286 101 G CA -1.010 44.137 45.100 0.078 0.000 0.871 101 G HN 0.545 nan 8.290 nan 0.000 0.568 102 P HA 0.580 nan 4.420 nan 0.000 0.284 102 P C -0.018 177.325 177.300 0.073 0.000 1.253 102 P CA -0.137 63.059 63.100 0.159 0.000 0.800 102 P CB 0.847 32.665 31.700 0.196 0.000 0.961 103 R N 0.381 120.893 120.500 0.019 0.000 1.317 103 R HA -0.070 4.268 4.340 -0.003 0.000 0.418 103 R C -0.384 175.897 176.300 -0.031 0.000 1.296 103 R CA 0.111 56.171 56.100 -0.068 0.000 0.915 103 R CB -0.887 29.331 30.300 -0.135 0.000 2.946 103 R HN 0.594 nan 8.270 nan 0.000 0.503 104 R N 2.795 123.221 120.500 -0.123 0.000 2.474 104 R HA 0.400 4.738 4.340 -0.003 0.000 0.295 104 R C -0.747 175.422 176.300 -0.218 0.000 0.980 104 R CA -0.658 55.409 56.100 -0.054 0.000 0.934 104 R CB 1.087 31.369 30.300 -0.030 0.000 1.101 104 R HN 0.361 nan 8.270 nan 0.000 0.469 105 Y N 0.366 120.622 120.300 -0.074 0.000 2.328 105 Y HA 0.243 4.789 4.550 -0.007 0.000 0.337 105 Y C 0.171 175.967 175.900 -0.173 0.000 0.966 105 Y CA -0.610 57.411 58.100 -0.131 0.000 1.136 105 Y CB 2.297 40.662 38.460 -0.158 0.000 1.170 105 Y HN 0.381 nan 8.280 nan 0.000 0.470 106 T N 5.419 119.943 114.554 -0.049 0.000 2.756 106 T HA 0.410 4.758 4.350 -0.003 0.000 0.290 106 T C -0.311 174.330 174.700 -0.097 0.000 0.985 106 T CA -0.520 61.529 62.100 -0.084 0.000 0.955 106 T CB 0.308 69.127 68.868 -0.082 0.000 0.930 106 T HN 0.280 nan 8.240 nan 0.000 0.451 107 I N 3.700 124.200 120.570 -0.117 0.000 2.287 107 I HA 0.418 4.586 4.170 -0.003 0.000 0.290 107 I C 0.631 176.694 176.117 -0.089 0.000 1.069 107 I CA -0.945 60.284 61.300 -0.117 0.000 1.237 107 I CB 0.023 37.949 38.000 -0.124 0.000 1.418 107 I HN 0.629 nan 8.210 nan 0.000 0.481 108 A N 5.871 128.652 122.820 -0.066 0.000 2.290 108 A HA 0.835 5.153 4.320 -0.003 0.000 0.310 108 A C 0.034 177.602 177.584 -0.026 0.000 1.202 108 A CA -0.437 51.570 52.037 -0.050 0.000 0.837 108 A CB 0.794 19.772 19.000 -0.036 0.000 1.139 108 A HN 0.776 nan 8.150 nan 0.000 0.509 109 A N 2.206 125.006 122.820 -0.034 0.000 2.356 109 A HA 0.644 4.962 4.320 -0.003 0.000 0.310 109 A C -1.052 176.538 177.584 0.010 0.000 1.075 109 A CA -0.448 51.586 52.037 -0.004 0.000 0.746 109 A CB 0.953 19.918 19.000 -0.058 0.000 1.221 109 A HN 1.371 nan 8.150 nan 0.000 0.443 110 L N 3.543 124.812 121.223 0.076 0.000 2.287 110 L HA 0.662 5.001 4.340 -0.003 0.000 0.287 110 L C -1.152 175.829 176.870 0.184 0.000 1.022 110 L CA -0.222 54.677 54.840 0.099 0.000 0.814 110 L CB 0.840 42.955 42.059 0.094 0.000 1.217 110 L HN 0.611 nan 8.230 nan 0.000 0.420 111 L N 4.561 125.918 121.223 0.224 0.000 2.322 111 L HA 0.675 5.013 4.340 -0.003 0.000 0.281 111 L C -0.106 177.144 176.870 0.634 0.000 1.014 111 L CA -0.372 54.727 54.840 0.432 0.000 0.815 111 L CB 1.735 44.014 42.059 0.366 0.000 1.247 111 L HN 0.628 nan 8.230 nan 0.000 0.421 112 S N 2.105 118.117 115.700 0.520 0.000 2.632 112 S HA 0.465 4.933 4.470 -0.003 0.000 0.289 112 S C -2.078 172.414 174.600 -0.180 0.000 1.115 112 S CA -1.015 57.303 58.200 0.197 0.000 0.889 112 S CB 2.435 65.702 63.200 0.112 0.000 1.116 112 S HN 0.352 nan 8.310 nan 0.000 0.486 113 P HA -0.024 nan 4.420 nan 0.000 0.216 113 P C 0.114 177.311 177.300 -0.172 0.000 1.150 113 P CA 1.362 63.963 63.100 -0.832 0.000 0.837 113 P CB 0.063 31.444 31.700 -0.532 0.000 0.786 114 Y N -2.220 118.023 120.300 -0.095 0.000 2.612 114 Y HA 0.408 4.956 4.550 -0.004 0.000 0.250 114 Y C 0.577 176.534 175.900 0.096 0.000 1.175 114 Y CA -0.202 57.894 58.100 -0.007 0.000 1.205 114 Y CB 0.886 39.260 38.460 -0.144 0.000 1.201 114 Y HN -0.175 nan 8.280 nan 0.000 0.532 115 S N 0.121 115.990 115.700 0.282 0.000 2.535 115 S HA 0.543 5.012 4.470 -0.003 0.000 0.272 115 S C -1.652 173.068 174.600 0.199 0.000 1.149 115 S CA -0.526 57.788 58.200 0.189 0.000 0.888 115 S CB 0.662 63.909 63.200 0.079 0.000 1.110 115 S HN 0.229 nan 8.310 nan 0.000 0.463 116 Y N 0.804 121.117 120.300 0.022 0.000 2.553 116 Y HA 0.845 5.391 4.550 -0.006 0.000 0.347 116 Y C -0.537 175.366 175.900 0.004 0.000 1.019 116 Y CA -0.904 57.201 58.100 0.010 0.000 1.032 116 Y CB 1.231 39.663 38.460 -0.047 0.000 1.284 116 Y HN 0.602 nan 8.280 nan 0.000 0.466 117 S N 1.082 116.906 115.700 0.207 0.000 2.536 117 S HA 0.751 5.219 4.470 -0.003 0.000 0.298 117 S C -0.930 173.805 174.600 0.224 0.000 1.083 117 S CA -0.566 57.717 58.200 0.138 0.000 0.995 117 S CB 1.879 65.118 63.200 0.064 0.000 1.058 117 S HN 1.012 nan 8.310 nan 0.000 0.488 118 T N 1.419 116.085 114.554 0.186 0.000 2.876 118 T HA 0.716 5.064 4.350 -0.003 0.000 0.289 118 T C -1.191 173.547 174.700 0.064 0.000 1.014 118 T CA -0.244 61.931 62.100 0.125 0.000 0.986 118 T CB 1.465 70.418 68.868 0.142 0.000 1.021 118 T HN 0.791 nan 8.240 nan 0.000 0.458 119 T N 2.985 117.553 114.554 0.024 0.000 2.916 119 T HA 0.718 5.066 4.350 -0.003 0.000 0.298 119 T C -0.797 173.884 174.700 -0.031 0.000 1.031 119 T CA -0.618 61.483 62.100 0.003 0.000 0.993 119 T CB 1.523 70.392 68.868 0.002 0.000 1.045 119 T HN 0.830 nan 8.240 nan 0.000 0.454 120 A N 2.526 125.321 122.820 -0.042 0.000 2.260 120 A HA 0.698 5.017 4.320 -0.003 0.000 0.314 120 A C -0.296 177.249 177.584 -0.066 0.000 1.257 120 A CA -0.578 51.413 52.037 -0.076 0.000 0.871 120 A CB 0.425 19.373 19.000 -0.087 0.000 1.166 120 A HN 0.691 nan 8.150 nan 0.000 0.522 121 V N 4.229 124.095 119.914 -0.079 0.000 2.311 121 V HA 0.303 4.421 4.120 -0.003 0.000 0.275 121 V C -0.292 175.723 176.094 -0.132 0.000 1.022 121 V CA -0.394 61.856 62.300 -0.083 0.000 0.830 121 V CB 1.010 32.795 31.823 -0.065 0.000 1.012 121 V HN 0.590 nan 8.190 nan 0.000 0.452 122 V N 4.975 124.789 119.914 -0.166 0.000 2.357 122 V HA 0.609 4.727 4.120 -0.003 0.000 0.284 122 V C 0.391 176.360 176.094 -0.208 0.000 1.018 122 V CA -0.280 61.842 62.300 -0.298 0.000 0.841 122 V CB 1.722 33.340 31.823 -0.342 0.000 0.991 122 V HN 0.977 nan 8.190 nan 0.000 0.437 123 T N 1.561 115.994 114.554 -0.202 0.000 2.924 123 T HA 0.651 4.999 4.350 -0.003 0.000 0.291 123 T C -0.218 174.418 174.700 -0.106 0.000 1.045 123 T CA -0.627 61.401 62.100 -0.120 0.000 1.015 123 T CB 1.519 70.338 68.868 -0.081 0.000 1.103 123 T HN 0.758 nan 8.240 nan 0.000 0.496 124 N N 0.000 118.660 118.700 -0.066 0.000 1.763 124 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 124 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 124 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667