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 3kgu_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 0.000 174.999 174.990 0.015 0.000 1.270 10 C CA 0.000 59.029 59.018 0.018 0.000 1.963 10 C CB 0.000 27.774 27.740 0.056 0.000 2.134 11 P HA 0.089 nan 4.420 nan 0.000 0.231 11 P C -0.036 177.234 177.300 -0.050 0.000 1.168 11 P CA 0.549 63.677 63.100 0.048 0.000 0.779 11 P CB 0.421 32.194 31.700 0.122 0.000 0.844 12 L N -0.752 120.346 121.223 -0.208 0.000 2.470 12 L HA 0.606 4.936 4.340 -0.017 0.000 0.268 12 L C -1.299 175.468 176.870 -0.172 0.000 0.964 12 L CA -0.704 53.979 54.840 -0.261 0.000 0.839 12 L CB 1.933 43.623 42.059 -0.615 0.000 1.276 12 L HN -0.248 nan 8.230 nan 0.000 0.403 13 M N 5.079 124.599 119.600 -0.134 0.000 2.518 13 M HA 0.673 5.143 4.480 -0.017 0.000 0.300 13 M C -1.913 174.282 176.300 -0.175 0.000 1.175 13 M CA -0.627 54.557 55.300 -0.193 0.000 0.890 13 M CB 2.332 34.804 32.600 -0.212 0.000 1.710 13 M HN 0.395 nan 8.290 nan 0.000 0.453 14 V N 3.788 123.576 119.914 -0.210 0.000 2.540 14 V HA 0.564 4.674 4.120 -0.017 0.000 0.302 14 V C -0.711 175.276 176.094 -0.178 0.000 1.035 14 V CA -0.809 61.396 62.300 -0.158 0.000 0.873 14 V CB 2.074 33.821 31.823 -0.128 0.000 0.992 14 V HN 0.844 nan 8.190 nan 0.000 0.428 15 K N 3.391 123.710 120.400 -0.136 0.000 2.471 15 K HA 0.795 5.105 4.320 -0.017 0.000 0.252 15 K C -1.829 174.707 176.600 -0.107 0.000 0.938 15 K CA -0.465 55.749 56.287 -0.122 0.000 0.796 15 K CB 2.163 34.604 32.500 -0.098 0.000 1.161 15 K HN 0.491 nan 8.250 nan 0.000 0.425 16 V N 5.217 125.056 119.914 -0.125 0.000 2.540 16 V HA 0.491 4.601 4.120 -0.017 0.000 0.302 16 V C -0.833 175.174 176.094 -0.146 0.000 1.035 16 V CA -1.031 61.179 62.300 -0.150 0.000 0.873 16 V CB 1.437 33.126 31.823 -0.223 0.000 0.992 16 V HN 0.616 nan 8.190 nan 0.000 0.428 17 L N 3.127 124.284 121.223 -0.110 0.000 2.333 17 L HA 0.658 4.988 4.340 -0.017 0.000 0.269 17 L C -0.388 176.446 176.870 -0.060 0.000 1.010 17 L CA -0.299 54.499 54.840 -0.070 0.000 0.818 17 L CB 1.876 43.926 42.059 -0.015 0.000 1.306 17 L HN 0.682 nan 8.230 nan 0.000 0.430 18 D N 0.997 121.390 120.400 -0.012 0.000 2.392 18 D HA 0.451 5.081 4.640 -0.017 0.000 0.228 18 D C 0.399 176.803 176.300 0.173 0.000 1.074 18 D CA -0.338 53.715 54.000 0.087 0.000 0.838 18 D CB 2.039 42.903 40.800 0.107 0.000 1.067 18 D HN 0.613 nan 8.370 nan 0.000 0.511 19 A N 3.293 126.261 122.820 0.247 0.000 2.169 19 A HA 0.060 4.370 4.320 -0.017 0.000 0.212 19 A C 1.829 179.536 177.584 0.205 0.000 1.153 19 A CA 0.398 52.553 52.037 0.197 0.000 0.756 19 A CB 0.165 19.272 19.000 0.178 0.000 0.813 19 A HN 0.474 nan 8.150 nan 0.000 0.471 20 V N -0.438 119.658 119.914 0.302 0.000 2.426 20 V HA -0.093 4.017 4.120 -0.017 0.000 0.242 20 V C 2.409 178.617 176.094 0.191 0.000 1.036 20 V CA 1.804 64.255 62.300 0.252 0.000 1.044 20 V CB -0.539 31.498 31.823 0.358 0.000 0.688 20 V HN 0.507 nan 8.190 nan 0.000 0.462 21 R N 0.044 120.668 120.500 0.206 0.000 2.254 21 R HA 0.264 4.594 4.340 -0.017 0.000 0.195 21 R C 1.354 177.716 176.300 0.103 0.000 0.957 21 R CA 0.650 56.834 56.100 0.140 0.000 1.024 21 R CB 0.153 30.535 30.300 0.138 0.000 0.952 21 R HN 0.558 nan 8.270 nan 0.000 0.484 22 G N 1.729 110.593 108.800 0.106 0.000 2.298 22 G HA2 -0.274 3.676 3.960 -0.017 0.000 0.287 22 G HA3 -0.274 3.676 3.960 -0.017 0.000 0.287 22 G C -0.221 174.714 174.900 0.058 0.000 1.075 22 G CA 0.451 45.596 45.100 0.075 0.000 0.960 22 G HN 0.437 nan 8.290 nan 0.000 0.502 23 S N -1.737 113.999 115.700 0.060 0.000 2.638 23 S HA 0.875 5.335 4.470 -0.017 0.000 0.274 23 S C -3.160 171.453 174.600 0.022 0.000 1.157 23 S CA -1.507 56.718 58.200 0.043 0.000 0.826 23 S CB 2.787 66.019 63.200 0.054 0.000 1.139 23 S HN 0.102 nan 8.310 nan 0.000 0.474 24 P HA 0.318 nan 4.420 nan 0.000 0.267 24 P C -0.944 176.330 177.300 -0.043 0.000 1.200 24 P CA 0.001 63.086 63.100 -0.026 0.000 0.772 24 P CB 0.189 31.879 31.700 -0.018 0.000 0.855 25 A N 4.239 126.972 122.820 -0.145 0.000 2.316 25 A HA 0.426 4.736 4.320 -0.017 0.000 0.311 25 A C 0.082 177.551 177.584 -0.191 0.000 1.339 25 A CA -0.470 51.383 52.037 -0.308 0.000 0.960 25 A CB -0.775 17.772 19.000 -0.755 0.000 1.152 25 A HN 0.447 nan 8.150 nan 0.000 0.547 26 I N 1.992 122.565 120.570 0.004 0.000 2.488 26 I HA 0.247 4.407 4.170 -0.017 0.000 0.299 26 I C 0.147 176.295 176.117 0.052 0.000 0.984 26 I CA -0.554 60.756 61.300 0.017 0.000 1.250 26 I CB 0.886 38.908 38.000 0.037 0.000 1.389 26 I HN 0.708 nan 8.210 nan 0.000 0.488 27 N N 2.008 120.711 118.700 0.005 0.000 2.747 27 N HA -0.130 4.600 4.740 -0.017 0.000 0.249 27 N C -0.803 174.717 175.510 0.016 0.000 1.107 27 N CA 0.374 53.430 53.050 0.010 0.000 0.707 27 N CB -1.414 37.089 38.487 0.026 0.000 1.054 27 N HN 0.276 nan 8.380 nan 0.000 0.555 28 V N 0.339 120.230 119.914 -0.040 0.000 2.461 28 V HA 0.578 4.688 4.120 -0.017 0.000 0.275 28 V C 1.105 177.159 176.094 -0.067 0.000 1.047 28 V CA -0.776 61.483 62.300 -0.069 0.000 0.955 28 V CB 1.444 33.141 31.823 -0.210 0.000 0.988 28 V HN 0.393 nan 8.190 nan 0.000 0.471 29 A N 5.397 128.199 122.820 -0.030 0.000 2.450 29 A HA 0.603 4.913 4.320 -0.017 0.000 0.255 29 A C -0.330 177.226 177.584 -0.046 0.000 1.096 29 A CA -0.167 51.845 52.037 -0.043 0.000 0.778 29 A CB 0.372 19.394 19.000 0.036 0.000 1.031 29 A HN 0.719 nan 8.150 nan 0.000 0.494 30 V N 4.888 124.715 119.914 -0.146 0.000 2.531 30 V HA 0.370 4.480 4.120 -0.017 0.000 0.301 30 V C -0.489 175.445 176.094 -0.267 0.000 1.034 30 V CA -0.566 61.661 62.300 -0.121 0.000 0.865 30 V CB 1.488 33.236 31.823 -0.125 0.000 0.995 30 V HN 0.965 nan 8.190 nan 0.000 0.424 31 H N 2.894 121.906 119.070 -0.097 0.000 2.495 31 H HA 0.663 5.208 4.556 -0.017 0.000 0.348 31 H C -1.099 174.077 175.328 -0.252 0.000 1.113 31 H CA -0.562 55.353 56.048 -0.222 0.000 1.195 31 H CB 2.647 32.251 29.762 -0.263 0.000 1.521 31 H HN 0.409 nan 8.280 nan 0.000 0.509 32 V N 4.387 124.156 119.914 -0.243 0.000 2.495 32 V HA 0.347 4.457 4.120 -0.017 0.000 0.298 32 V C -0.547 175.421 176.094 -0.209 0.000 1.031 32 V CA -0.645 61.621 62.300 -0.057 0.000 0.871 32 V CB 1.021 32.955 31.823 0.185 0.000 0.988 32 V HN 0.500 nan 8.190 nan 0.000 0.432 33 F N 2.651 122.691 119.950 0.149 0.000 2.561 33 F HA 0.729 5.247 4.527 -0.017 0.000 0.321 33 F C 0.163 176.057 175.800 0.156 0.000 1.065 33 F CA -0.823 57.283 58.000 0.176 0.000 0.934 33 F CB 2.004 41.047 39.000 0.072 0.000 1.215 33 F HN 0.322 nan 8.300 nan 0.000 0.471 34 R N 1.762 122.430 120.500 0.279 0.000 2.562 34 R HA 0.401 4.731 4.340 -0.017 0.000 0.298 34 R C -0.987 175.313 176.300 -0.000 0.000 0.961 34 R CA -0.950 55.054 56.100 -0.159 0.000 0.881 34 R CB 1.536 31.530 30.300 -0.510 0.000 1.159 34 R HN 0.700 nan 8.270 nan 0.000 0.450 35 K N 2.582 122.829 120.400 -0.254 0.000 2.379 35 K HA 0.260 4.570 4.320 -0.017 0.000 0.284 35 K C -0.742 175.632 176.600 -0.376 0.000 1.044 35 K CA -0.041 55.896 56.287 -0.582 0.000 0.974 35 K CB 1.026 33.039 32.500 -0.811 0.000 0.962 35 K HN 0.648 nan 8.250 nan 0.000 0.474 36 A N 3.336 125.968 122.820 -0.314 0.000 2.264 36 A HA 0.509 4.819 4.320 -0.017 0.000 0.304 36 A C 1.000 178.458 177.584 -0.209 0.000 1.100 36 A CA 0.107 52.022 52.037 -0.203 0.000 0.839 36 A CB 0.855 19.777 19.000 -0.129 0.000 1.121 36 A HN 0.925 nan 8.150 nan 0.000 0.496 37 A N 0.263 122.995 122.820 -0.148 0.000 2.019 37 A HA -0.103 4.207 4.320 -0.017 0.000 0.219 37 A C 1.246 178.755 177.584 -0.125 0.000 1.164 37 A CA 1.968 53.927 52.037 -0.129 0.000 0.644 37 A CB -0.592 18.353 19.000 -0.093 0.000 0.805 37 A HN 0.868 nan 8.150 nan 0.000 0.449 38 D N -1.451 118.876 120.400 -0.122 0.000 2.319 38 D HA 0.110 4.740 4.640 -0.017 0.000 0.230 38 D C -0.484 175.723 176.300 -0.155 0.000 1.094 38 D CA 0.480 54.412 54.000 -0.113 0.000 0.856 38 D CB -0.522 40.228 40.800 -0.084 0.000 0.915 38 D HN 0.283 nan 8.370 nan 0.000 0.517 39 D N -0.870 119.398 120.400 -0.220 0.000 2.945 39 D HA -0.175 4.455 4.640 -0.017 0.000 0.225 39 D C -0.364 175.706 176.300 -0.383 0.000 1.158 39 D CA 1.251 55.059 54.000 -0.319 0.000 0.805 39 D CB -1.932 38.720 40.800 -0.247 0.000 1.098 39 D HN 0.387 nan 8.370 nan 0.000 0.426 40 T N -1.349 113.016 114.554 -0.315 0.000 2.928 40 T HA 0.486 4.826 4.350 -0.017 0.000 0.284 40 T C -0.447 174.064 174.700 -0.314 0.000 1.008 40 T CA -0.488 61.454 62.100 -0.263 0.000 1.057 40 T CB 0.625 69.430 68.868 -0.104 0.000 1.018 40 T HN 0.178 nan 8.240 nan 0.000 0.493 41 W N 3.350 124.603 121.300 -0.077 0.000 2.335 41 W HA 0.375 5.025 4.660 -0.017 0.000 0.306 41 W C 0.487 177.056 176.519 0.083 0.000 1.216 41 W CA -0.732 56.578 57.345 -0.058 0.000 1.237 41 W CB 0.524 29.828 29.460 -0.260 0.000 1.243 41 W HN 0.629 nan 8.180 nan 0.000 0.493 42 E N 4.238 124.686 120.200 0.414 0.000 2.171 42 E HA 0.470 4.810 4.350 -0.017 0.000 0.271 42 E C -2.620 174.244 176.600 0.440 0.000 0.916 42 E CA -2.639 53.974 56.400 0.355 0.000 0.774 42 E CB 1.594 31.405 29.700 0.185 0.000 1.128 42 E HN 0.028 nan 8.360 nan 0.000 0.403 43 P HA -0.039 nan 4.420 nan 0.000 0.266 43 P C -1.094 176.298 177.300 0.153 0.000 1.195 43 P CA 0.081 63.225 63.100 0.073 0.000 0.768 43 P CB 0.250 31.976 31.700 0.044 0.000 0.838 44 F N 2.478 122.365 119.950 -0.106 0.000 2.334 44 F HA 0.603 5.120 4.527 -0.017 0.000 0.269 44 F C -0.358 175.414 175.800 -0.046 0.000 0.879 44 F CA 0.534 58.531 58.000 -0.007 0.000 1.102 44 F CB 0.218 39.276 39.000 0.096 0.000 1.032 44 F HN 0.386 nan 8.300 nan 0.000 0.782 45 A N 0.002 122.716 122.820 -0.176 0.000 2.612 45 A HA 0.723 5.033 4.320 -0.017 0.000 0.293 45 A C -1.064 176.384 177.584 -0.227 0.000 1.075 45 A CA 0.139 52.011 52.037 -0.275 0.000 0.680 45 A CB 0.845 19.630 19.000 -0.359 0.000 1.279 45 A HN 0.676 nan 8.150 nan 0.000 0.411 46 S N -0.698 114.851 115.700 -0.252 0.000 2.636 46 S HA 0.980 5.440 4.470 -0.017 0.000 0.268 46 S C -0.183 174.255 174.600 -0.271 0.000 1.159 46 S CA 0.008 58.004 58.200 -0.339 0.000 0.815 46 S CB 1.039 63.898 63.200 -0.569 0.000 1.130 46 S HN 2.709 nan 8.310 nan 0.000 0.471 47 G N 0.143 108.771 108.800 -0.288 0.000 2.321 47 G HA2 0.535 4.485 3.960 -0.017 0.000 0.296 47 G HA3 0.535 4.485 3.960 -0.017 0.000 0.296 47 G C -2.427 172.369 174.900 -0.174 0.000 1.287 47 G CA -0.956 44.028 45.100 -0.193 0.000 0.846 47 G HN 0.755 nan 8.290 nan 0.000 0.508 48 K N 0.519 120.848 120.400 -0.118 0.000 2.316 48 K HA 0.612 4.922 4.320 -0.017 0.000 0.251 48 K C 0.008 176.559 176.600 -0.082 0.000 0.934 48 K CA -0.677 55.555 56.287 -0.092 0.000 0.802 48 K CB 2.034 34.496 32.500 -0.062 0.000 1.171 48 K HN 0.772 nan 8.250 nan 0.000 0.426 49 T N -0.705 113.796 114.554 -0.087 0.000 2.940 49 T HA 0.057 4.397 4.350 -0.017 0.000 0.309 49 T C 0.798 175.467 174.700 -0.051 0.000 1.056 49 T CA -0.705 61.344 62.100 -0.084 0.000 1.137 49 T CB 0.725 69.526 68.868 -0.111 0.000 0.976 49 T HN 0.605 nan 8.240 nan 0.000 0.547 50 S N 1.742 117.422 115.700 -0.033 0.000 2.625 50 S HA 0.125 4.585 4.470 -0.017 0.000 0.262 50 S C 1.421 176.015 174.600 -0.011 0.000 1.223 50 S CA -0.204 57.989 58.200 -0.011 0.000 0.993 50 S CB 0.287 63.496 63.200 0.015 0.000 1.051 50 S HN 0.920 nan 8.310 nan 0.000 0.562 51 E N 0.117 120.315 120.200 -0.002 0.000 2.265 51 E HA -0.133 4.207 4.350 -0.017 0.000 0.196 51 E C 1.495 178.095 176.600 0.000 0.000 0.996 51 E CA 1.299 57.699 56.400 0.000 0.000 0.832 51 E CB -0.426 29.275 29.700 0.002 0.000 0.756 51 E HN 0.658 nan 8.360 nan 0.000 0.491 52 S N -0.542 115.159 115.700 0.003 0.000 2.605 52 S HA 0.315 4.775 4.470 -0.017 0.000 0.217 52 S C 1.550 176.142 174.600 -0.014 0.000 0.958 52 S CA 0.042 58.245 58.200 0.004 0.000 0.919 52 S CB 0.294 63.507 63.200 0.022 0.000 0.780 52 S HN 0.588 nan 8.310 nan 0.000 0.507 53 G N 0.571 109.352 108.800 -0.032 0.000 2.148 53 G HA2 -0.244 3.706 3.960 -0.017 0.000 0.254 53 G HA3 -0.244 3.706 3.960 -0.017 0.000 0.254 53 G C -0.296 174.552 174.900 -0.087 0.000 0.981 53 G CA 0.308 45.366 45.100 -0.070 0.000 0.670 53 G HN 0.628 nan 8.290 nan 0.000 0.528 54 E N -0.983 119.177 120.200 -0.066 0.000 2.202 54 E HA 0.681 5.021 4.350 -0.017 0.000 0.272 54 E C -0.767 175.743 176.600 -0.150 0.000 0.951 54 E CA -1.051 55.270 56.400 -0.132 0.000 0.813 54 E CB 2.116 31.764 29.700 -0.086 0.000 1.151 54 E HN 0.166 nan 8.360 nan 0.000 0.398 55 L N 3.400 124.463 121.223 -0.267 0.000 2.377 55 L HA 0.296 4.626 4.340 -0.017 0.000 0.270 55 L C -1.273 175.416 176.870 -0.302 0.000 0.991 55 L CA -0.305 54.413 54.840 -0.203 0.000 0.851 55 L CB 0.602 42.565 42.059 -0.161 0.000 1.218 55 L HN 0.561 nan 8.230 nan 0.000 0.420 56 H N 3.246 122.271 119.070 -0.075 0.000 2.595 56 H HA 0.544 5.090 4.556 -0.016 0.000 0.346 56 H C 0.692 175.970 175.328 -0.084 0.000 1.181 56 H CA -0.017 55.987 56.048 -0.074 0.000 1.242 56 H CB 1.923 31.650 29.762 -0.059 0.000 1.652 56 H HN 0.788 nan 8.280 nan 0.000 0.548 57 G N 1.314 110.141 108.800 0.046 0.000 2.176 57 G HA2 -0.254 3.696 3.960 -0.017 0.000 0.252 57 G HA3 -0.254 3.696 3.960 -0.017 0.000 0.252 57 G C 0.990 175.842 174.900 -0.079 0.000 1.024 57 G CA 0.519 45.607 45.100 -0.020 0.000 0.755 57 G HN 0.547 nan 8.290 nan 0.000 0.507 58 L N -1.194 119.962 121.223 -0.112 0.000 2.093 58 L HA 0.194 4.524 4.340 -0.017 0.000 0.208 58 L C 1.764 178.511 176.870 -0.205 0.000 1.085 58 L CA 1.933 56.677 54.840 -0.160 0.000 0.755 58 L CB -0.051 41.914 42.059 -0.157 0.000 0.904 58 L HN 0.488 nan 8.230 nan 0.000 0.435 59 T N -2.286 112.169 114.554 -0.166 0.000 2.671 59 T HA 0.448 4.788 4.350 -0.017 0.000 0.300 59 T C -0.897 173.773 174.700 -0.051 0.000 1.238 59 T CA -0.138 61.881 62.100 -0.136 0.000 1.020 59 T CB 1.685 70.521 68.868 -0.053 0.000 1.503 59 T HN 0.168 nan 8.240 nan 0.000 0.497 60 T N -0.661 113.913 114.554 0.032 0.000 2.907 60 T HA 0.558 4.898 4.350 -0.017 0.000 0.290 60 T C 0.743 175.530 174.700 0.144 0.000 1.066 60 T CA -0.721 61.416 62.100 0.062 0.000 1.012 60 T CB 1.693 70.590 68.868 0.048 0.000 1.184 60 T HN 0.509 nan 8.240 nan 0.000 0.522 61 E N 0.639 120.916 120.200 0.128 0.000 2.118 61 E HA -0.152 4.188 4.350 -0.017 0.000 0.195 61 E C 1.686 178.387 176.600 0.170 0.000 0.992 61 E CA 1.481 57.980 56.400 0.166 0.000 0.804 61 E CB -0.044 29.726 29.700 0.117 0.000 0.741 61 E HN 0.725 nan 8.360 nan 0.000 0.458 62 E N 0.648 120.928 120.200 0.133 0.000 2.107 62 E HA -0.135 4.205 4.350 -0.017 0.000 0.191 62 E C 1.905 178.598 176.600 0.155 0.000 0.982 62 E CA 0.954 57.425 56.400 0.118 0.000 0.809 62 E CB -0.051 29.700 29.700 0.085 0.000 0.756 62 E HN 0.291 nan 8.360 nan 0.000 0.459 63 E N -0.747 119.576 120.200 0.205 0.000 2.250 63 E HA -0.043 4.297 4.350 -0.017 0.000 0.192 63 E C -0.108 176.756 176.600 0.441 0.000 0.986 63 E CA -0.084 56.488 56.400 0.288 0.000 0.849 63 E CB 0.131 29.987 29.700 0.260 0.000 0.797 63 E HN 0.124 nan 8.360 nan 0.000 0.482 64 F N 3.151 123.235 119.950 0.224 0.000 2.626 64 F HA 0.158 4.675 4.527 -0.017 0.000 0.353 64 F C -0.059 175.809 175.800 0.112 0.000 1.230 64 F CA -1.096 57.002 58.000 0.164 0.000 1.298 64 F CB -0.287 38.758 39.000 0.074 0.000 1.670 64 F HN -0.223 nan 8.300 nan 0.000 0.633 65 V N 0.779 120.701 119.914 0.013 0.000 3.214 65 V HA 0.370 4.480 4.120 -0.017 0.000 0.306 65 V C 0.487 176.488 176.094 -0.155 0.000 1.078 65 V CA -1.172 61.094 62.300 -0.057 0.000 1.077 65 V CB 0.668 32.498 31.823 0.013 0.000 1.121 65 V HN 0.456 nan 8.190 nan 0.000 0.468 66 E N 1.001 121.135 120.200 -0.110 0.000 2.467 66 E HA 0.436 4.776 4.350 -0.017 0.000 0.264 66 E C 0.386 176.938 176.600 -0.081 0.000 1.020 66 E CA 1.090 57.438 56.400 -0.087 0.000 0.945 66 E CB 0.397 30.070 29.700 -0.045 0.000 0.942 66 E HN 1.245 nan 8.360 nan 0.000 0.449 67 G N 1.189 109.943 108.800 -0.076 0.000 2.341 67 G HA2 0.201 4.151 3.960 -0.017 0.000 0.293 67 G HA3 0.201 4.151 3.960 -0.017 0.000 0.293 67 G C -1.380 173.377 174.900 -0.238 0.000 1.298 67 G CA -1.075 43.890 45.100 -0.225 0.000 0.868 67 G HN 0.384 nan 8.290 nan 0.000 0.540 68 I N 0.628 120.972 120.570 -0.376 0.000 2.354 68 I HA 0.511 4.671 4.170 -0.017 0.000 0.292 68 I C -0.883 175.024 176.117 -0.351 0.000 0.989 68 I CA -0.653 60.504 61.300 -0.239 0.000 1.188 68 I CB 1.396 39.321 38.000 -0.126 0.000 1.342 68 I HN 0.410 nan 8.210 nan 0.000 0.457 69 Y N 4.532 124.633 120.300 -0.333 0.000 2.524 69 Y HA 0.505 5.044 4.550 -0.017 0.000 0.344 69 Y C -0.113 175.546 175.900 -0.403 0.000 1.012 69 Y CA -0.877 56.999 58.100 -0.374 0.000 1.068 69 Y CB 2.098 40.136 38.460 -0.703 0.000 1.249 69 Y HN 0.405 nan 8.280 nan 0.000 0.468 70 K N 1.593 121.890 120.400 -0.172 0.000 2.397 70 K HA 0.748 5.058 4.320 -0.017 0.000 0.253 70 K C -2.132 174.488 176.600 0.034 0.000 0.932 70 K CA -0.609 55.498 56.287 -0.300 0.000 0.795 70 K CB 1.439 33.306 32.500 -1.054 0.000 1.159 70 K HN 0.513 nan 8.250 nan 0.000 0.424 71 V N 4.053 124.023 119.914 0.094 0.000 2.357 71 V HA 0.282 4.392 4.120 -0.017 0.000 0.284 71 V C -0.570 175.556 176.094 0.052 0.000 1.018 71 V CA -0.645 61.729 62.300 0.124 0.000 0.841 71 V CB 1.227 33.147 31.823 0.162 0.000 0.991 71 V HN 0.847 nan 8.190 nan 0.000 0.437 72 E N 5.489 125.735 120.200 0.076 0.000 2.145 72 E HA 0.560 4.900 4.350 -0.017 0.000 0.270 72 E C -1.311 175.297 176.600 0.014 0.000 0.906 72 E CA -0.618 55.775 56.400 -0.012 0.000 0.761 72 E CB 1.405 31.082 29.700 -0.038 0.000 1.116 72 E HN 0.654 nan 8.360 nan 0.000 0.408 73 I N 3.735 124.285 120.570 -0.033 0.000 2.362 73 I HA 0.120 4.280 4.170 -0.017 0.000 0.289 73 I C -0.168 175.953 176.117 0.007 0.000 0.994 73 I CA -0.770 60.508 61.300 -0.036 0.000 1.158 73 I CB 1.452 39.387 38.000 -0.108 0.000 1.315 73 I HN 0.483 nan 8.210 nan 0.000 0.451 74 D N 5.039 125.462 120.400 0.039 0.000 2.508 74 D HA 0.011 4.641 4.640 -0.017 0.000 0.224 74 D C 1.437 177.772 176.300 0.059 0.000 1.171 74 D CA -0.042 54.007 54.000 0.080 0.000 1.006 74 D CB 0.624 41.484 40.800 0.099 0.000 1.073 74 D HN 0.680 nan 8.370 nan 0.000 0.513 75 T N 0.100 114.695 114.554 0.068 0.000 2.904 75 T HA -0.133 4.207 4.350 -0.017 0.000 0.267 75 T C 1.805 176.637 174.700 0.221 0.000 1.059 75 T CA 0.713 62.864 62.100 0.085 0.000 1.137 75 T CB 0.031 68.983 68.868 0.139 0.000 0.879 75 T HN 0.270 nan 8.240 nan 0.000 0.467 76 K N 1.148 121.681 120.400 0.221 0.000 2.032 76 K HA -0.099 4.211 4.320 -0.017 0.000 0.209 76 K C 2.555 179.266 176.600 0.186 0.000 1.048 76 K CA 1.622 58.046 56.287 0.228 0.000 0.927 76 K CB -0.367 32.211 32.500 0.131 0.000 0.712 76 K HN 0.338 nan 8.250 nan 0.000 0.441 77 S N -0.036 115.741 115.700 0.128 0.000 2.382 77 S HA -0.170 4.290 4.470 -0.017 0.000 0.228 77 S C 1.564 176.206 174.600 0.071 0.000 1.027 77 S CA 1.228 59.482 58.200 0.090 0.000 0.991 77 S CB -0.459 62.786 63.200 0.074 0.000 0.823 77 S HN 0.417 nan 8.310 nan 0.000 0.469 78 Y N 0.930 121.179 120.300 -0.085 0.000 2.097 78 Y HA -0.213 4.327 4.550 -0.018 0.000 0.282 78 Y C 1.895 177.675 175.900 -0.199 0.000 1.152 78 Y CA 1.467 59.432 58.100 -0.225 0.000 1.136 78 Y CB -0.590 37.615 38.460 -0.425 0.000 0.975 78 Y HN 0.278 nan 8.280 nan 0.000 0.498 79 W N 0.697 122.048 121.300 0.084 0.000 2.363 79 W HA -0.132 4.521 4.660 -0.013 0.000 0.296 79 W C 2.412 178.902 176.519 -0.048 0.000 1.212 79 W CA 1.281 58.625 57.345 -0.001 0.000 1.260 79 W CB -0.219 29.305 29.460 0.107 0.000 1.131 79 W HN -0.072 nan 8.180 nan 0.000 0.530 80 K N 0.177 120.684 120.400 0.178 0.000 2.097 80 K HA -0.147 4.163 4.320 -0.017 0.000 0.206 80 K C 2.241 178.856 176.600 0.026 0.000 1.049 80 K CA 1.472 57.817 56.287 0.097 0.000 0.933 80 K CB -0.541 32.007 32.500 0.080 0.000 0.717 80 K HN 0.115 nan 8.250 nan 0.000 0.442 81 A N 0.851 123.646 122.820 -0.041 0.000 2.070 81 A HA -0.084 4.226 4.320 -0.017 0.000 0.220 81 A C 1.827 179.348 177.584 -0.105 0.000 1.159 81 A CA 1.148 53.134 52.037 -0.086 0.000 0.656 81 A CB -0.338 18.582 19.000 -0.135 0.000 0.800 81 A HN 0.188 nan 8.150 nan 0.000 0.453 82 L N -1.490 119.662 121.223 -0.118 0.000 2.607 82 L HA 0.230 4.560 4.340 -0.017 0.000 0.228 82 L C 1.489 178.380 176.870 0.034 0.000 1.123 82 L CA 0.441 55.241 54.840 -0.067 0.000 0.890 82 L CB -0.090 41.911 42.059 -0.097 0.000 1.103 82 L HN 0.538 nan 8.230 nan 0.000 0.468 83 G N 1.564 110.395 108.800 0.051 0.000 2.198 83 G HA2 -0.275 3.675 3.960 -0.017 0.000 0.257 83 G HA3 -0.275 3.675 3.960 -0.017 0.000 0.257 83 G C -0.063 174.888 174.900 0.086 0.000 1.042 83 G CA -0.006 45.131 45.100 0.061 0.000 0.791 83 G HN 0.322 nan 8.290 nan 0.000 0.502 84 I N 0.605 121.258 120.570 0.138 0.000 2.436 84 I HA 0.351 4.511 4.170 -0.017 0.000 0.289 84 I C 0.554 176.741 176.117 0.116 0.000 1.010 84 I CA -0.821 60.553 61.300 0.124 0.000 1.098 84 I CB 2.075 40.169 38.000 0.156 0.000 1.266 84 I HN 0.032 nan 8.210 nan 0.000 0.434 85 S N 7.481 123.230 115.700 0.081 0.000 2.498 85 S HA 0.208 4.668 4.470 -0.017 0.000 0.281 85 S C -2.156 172.474 174.600 0.049 0.000 1.265 85 S CA -0.611 57.643 58.200 0.090 0.000 1.071 85 S CB 0.094 63.368 63.200 0.123 0.000 0.894 85 S HN 0.378 nan 8.310 nan 0.000 0.491 86 P HA 0.375 nan 4.420 nan 0.000 0.289 86 P C 0.237 177.357 177.300 -0.300 0.000 1.293 86 P CA -0.785 62.223 63.100 -0.153 0.000 0.897 86 P CB 0.864 32.610 31.700 0.077 0.000 1.166 87 F N 0.901 120.402 119.950 -0.748 0.000 2.188 87 F HA 0.127 4.652 4.527 -0.003 0.000 0.289 87 F C 0.773 176.285 175.800 -0.479 0.000 1.082 87 F CA 0.899 58.384 58.000 -0.858 0.000 1.282 87 F CB -0.547 37.659 39.000 -1.323 0.000 1.060 87 F HN 0.277 nan 8.300 nan 0.000 0.493 88 H N 0.724 119.693 119.070 -0.167 0.000 2.551 88 H HA 0.160 4.704 4.556 -0.020 0.000 0.358 88 H C 1.221 176.430 175.328 -0.197 0.000 1.151 88 H CA -0.005 55.932 56.048 -0.185 0.000 1.374 88 H CB 0.656 30.495 29.762 0.128 0.000 1.473 88 H HN 0.082 nan 8.280 nan 0.000 0.574 89 E N 1.456 121.535 120.200 -0.202 0.000 2.152 89 E HA -0.060 4.280 4.350 -0.017 0.000 0.192 89 E C 0.347 176.881 176.600 -0.110 0.000 0.983 89 E CA 1.098 57.369 56.400 -0.214 0.000 0.818 89 E CB 0.157 29.655 29.700 -0.337 0.000 0.758 89 E HN 0.786 nan 8.360 nan 0.000 0.467 90 H N -3.385 115.717 119.070 0.054 0.000 2.876 90 H HA 0.585 5.131 4.556 -0.016 0.000 0.284 90 H C -1.460 173.790 175.328 -0.131 0.000 1.445 90 H CA -0.789 55.248 56.048 -0.018 0.000 1.141 90 H CB 0.744 30.488 29.762 -0.029 0.000 1.816 90 H HN -0.066 nan 8.280 nan 0.000 0.511 91 A N 1.130 123.913 122.820 -0.061 0.000 2.304 91 A HA 0.470 4.780 4.320 -0.017 0.000 0.314 91 A C -0.585 176.946 177.584 -0.089 0.000 1.187 91 A CA -0.630 51.157 52.037 -0.417 0.000 0.810 91 A CB 0.967 19.338 19.000 -1.048 0.000 1.183 91 A HN 0.580 nan 8.150 nan 0.000 0.487 92 E N 1.081 121.311 120.200 0.050 0.000 2.166 92 E HA 0.533 4.873 4.350 -0.017 0.000 0.275 92 E C -1.193 175.447 176.600 0.067 0.000 0.941 92 E CA -0.599 55.813 56.400 0.020 0.000 0.784 92 E CB 2.243 31.954 29.700 0.018 0.000 1.115 92 E HN 0.375 nan 8.360 nan 0.000 0.399 93 V N 3.772 123.727 119.914 0.069 0.000 2.407 93 V HA 0.320 4.430 4.120 -0.017 0.000 0.291 93 V C -0.626 175.600 176.094 0.220 0.000 1.018 93 V CA -0.800 61.598 62.300 0.163 0.000 0.842 93 V CB 1.605 33.532 31.823 0.173 0.000 0.996 93 V HN 0.397 nan 8.190 nan 0.000 0.426 94 V N 6.661 126.713 119.914 0.229 0.000 2.444 94 V HA 0.722 4.832 4.120 -0.017 0.000 0.294 94 V C -0.564 175.722 176.094 0.320 0.000 1.022 94 V CA -0.508 61.902 62.300 0.183 0.000 0.850 94 V CB 1.302 33.197 31.823 0.119 0.000 0.992 94 V HN 0.823 nan 8.190 nan 0.000 0.426 95 F N 1.201 121.246 119.950 0.158 0.000 2.662 95 F HA 0.788 5.304 4.527 -0.018 0.000 0.312 95 F C -0.426 175.474 175.800 0.167 0.000 1.113 95 F CA -0.908 57.183 58.000 0.151 0.000 0.951 95 F CB 1.569 40.653 39.000 0.141 0.000 1.344 95 F HN 0.209 nan 8.300 nan 0.000 0.462 96 T N 2.138 116.866 114.554 0.290 0.000 2.744 96 T HA 0.685 5.025 4.350 -0.017 0.000 0.291 96 T C -0.115 174.764 174.700 0.299 0.000 0.957 96 T CA -0.276 61.932 62.100 0.179 0.000 1.002 96 T CB 1.014 69.957 68.868 0.125 0.000 0.919 96 T HN 0.901 nan 8.240 nan 0.000 0.468 97 A N 4.610 127.537 122.820 0.179 0.000 2.320 97 A HA 0.608 4.918 4.320 -0.017 0.000 0.287 97 A C 0.109 177.745 177.584 0.087 0.000 1.181 97 A CA -0.667 51.426 52.037 0.092 0.000 0.831 97 A CB 0.173 18.947 19.000 -0.377 0.000 1.102 97 A HN 0.730 nan 8.150 nan 0.000 0.513 98 N N 1.877 120.690 118.700 0.190 0.000 2.296 98 N HA 0.308 5.038 4.740 -0.017 0.000 0.294 98 N C -1.678 173.905 175.510 0.121 0.000 1.033 98 N CA -0.525 52.599 53.050 0.123 0.000 0.839 98 N CB 1.915 40.475 38.487 0.121 0.000 1.395 98 N HN 0.555 nan 8.380 nan 0.000 0.479 99 D N 0.350 120.792 120.400 0.070 0.000 2.295 99 D HA 0.165 4.795 4.640 -0.017 0.000 0.248 99 D C 0.920 177.251 176.300 0.051 0.000 1.154 99 D CA 0.064 54.103 54.000 0.065 0.000 0.857 99 D CB 1.280 42.106 40.800 0.044 0.000 1.117 99 D HN 0.554 nan 8.370 nan 0.000 0.468 100 S N 1.344 117.073 115.700 0.048 0.000 2.931 100 S HA 0.410 4.870 4.470 -0.017 0.000 0.251 100 S C 0.852 175.467 174.600 0.026 0.000 1.078 100 S CA 0.171 58.390 58.200 0.032 0.000 0.835 100 S CB 0.893 64.108 63.200 0.025 0.000 0.798 100 S HN 0.513 nan 8.310 nan 0.000 0.495 101 G N 1.139 109.955 108.800 0.026 0.000 2.645 101 G HA2 0.630 4.580 3.960 -0.017 0.000 0.292 101 G HA3 0.630 4.580 3.960 -0.017 0.000 0.292 101 G C -3.488 171.429 174.900 0.028 0.000 1.415 101 G CA -1.309 43.804 45.100 0.021 0.000 0.785 101 G HN 0.164 nan 8.290 nan 0.000 0.483 102 P HA 0.371 nan 4.420 nan 0.000 0.268 102 P C -0.717 176.598 177.300 0.025 0.000 1.204 102 P CA -0.124 62.998 63.100 0.038 0.000 0.768 102 P CB 0.567 32.284 31.700 0.029 0.000 0.842 103 R N 2.794 123.326 120.500 0.053 0.000 2.686 103 R HA 0.522 4.852 4.340 -0.017 0.000 0.283 103 R C -0.084 176.244 176.300 0.047 0.000 0.978 103 R CA -0.768 55.331 56.100 -0.001 0.000 0.897 103 R CB 2.392 32.688 30.300 -0.006 0.000 1.192 103 R HN 0.526 nan 8.270 nan 0.000 0.457 104 R N 1.723 122.182 120.500 -0.068 0.000 2.621 104 R HA 0.460 4.790 4.340 -0.017 0.000 0.292 104 R C -1.010 175.208 176.300 -0.136 0.000 0.969 104 R CA -0.722 55.380 56.100 0.003 0.000 0.887 104 R CB 1.850 32.150 30.300 -0.000 0.000 1.180 104 R HN 0.436 nan 8.270 nan 0.000 0.450 105 Y N 0.501 120.790 120.300 -0.019 0.000 2.328 105 Y HA 0.308 4.847 4.550 -0.018 0.000 0.337 105 Y C 0.111 175.940 175.900 -0.117 0.000 0.966 105 Y CA -0.559 57.496 58.100 -0.075 0.000 1.136 105 Y CB 2.397 40.810 38.460 -0.079 0.000 1.170 105 Y HN 0.409 nan 8.280 nan 0.000 0.470 106 T N 5.426 119.977 114.554 -0.005 0.000 2.772 106 T HA 0.448 4.788 4.350 -0.017 0.000 0.288 106 T C -0.334 174.328 174.700 -0.063 0.000 0.994 106 T CA -0.531 61.541 62.100 -0.046 0.000 0.951 106 T CB 0.303 69.139 68.868 -0.053 0.000 0.933 106 T HN 0.264 nan 8.240 nan 0.000 0.447 107 I N 3.596 124.118 120.570 -0.080 0.000 2.297 107 I HA 0.485 4.645 4.170 -0.017 0.000 0.291 107 I C 0.552 176.630 176.117 -0.066 0.000 1.033 107 I CA -0.838 60.413 61.300 -0.082 0.000 1.253 107 I CB 0.189 38.141 38.000 -0.081 0.000 1.396 107 I HN 0.624 nan 8.210 nan 0.000 0.476 108 A N 5.804 128.595 122.820 -0.048 0.000 2.317 108 A HA 0.895 5.205 4.320 -0.017 0.000 0.327 108 A C -0.218 177.356 177.584 -0.016 0.000 1.178 108 A CA -0.494 51.519 52.037 -0.039 0.000 0.817 108 A CB 1.255 20.237 19.000 -0.030 0.000 1.189 108 A HN 0.795 nan 8.150 nan 0.000 0.489 109 A N 1.755 124.561 122.820 -0.024 0.000 2.374 109 A HA 0.649 4.959 4.320 -0.017 0.000 0.305 109 A C -1.232 176.358 177.584 0.011 0.000 1.053 109 A CA -0.422 51.617 52.037 0.004 0.000 0.726 109 A CB 1.059 20.035 19.000 -0.040 0.000 1.229 109 A HN 1.409 nan 8.150 nan 0.000 0.431 110 L N 3.383 124.648 121.223 0.069 0.000 2.287 110 L HA 0.671 5.001 4.340 -0.017 0.000 0.287 110 L C -1.135 175.832 176.870 0.161 0.000 1.022 110 L CA -0.235 54.656 54.840 0.085 0.000 0.814 110 L CB 0.858 42.967 42.059 0.083 0.000 1.217 110 L HN 0.613 nan 8.230 nan 0.000 0.420 111 L N 4.510 125.842 121.223 0.181 0.000 2.322 111 L HA 0.672 5.002 4.340 -0.017 0.000 0.281 111 L C -0.085 177.122 176.870 0.562 0.000 1.014 111 L CA -0.364 54.690 54.840 0.357 0.000 0.815 111 L CB 1.700 43.918 42.059 0.265 0.000 1.247 111 L HN 0.615 nan 8.230 nan 0.000 0.421 112 S N 2.070 118.076 115.700 0.509 0.000 2.632 112 S HA 0.459 4.919 4.470 -0.017 0.000 0.289 112 S C -2.061 172.496 174.600 -0.072 0.000 1.115 112 S CA -1.024 57.332 58.200 0.260 0.000 0.889 112 S CB 2.412 65.697 63.200 0.141 0.000 1.116 112 S HN 0.354 nan 8.310 nan 0.000 0.486 113 P HA -0.042 nan 4.420 nan 0.000 0.216 113 P C 0.102 177.303 177.300 -0.166 0.000 1.150 113 P CA 1.346 63.962 63.100 -0.807 0.000 0.837 113 P CB 0.067 31.435 31.700 -0.553 0.000 0.786 114 Y N -1.329 118.922 120.300 -0.082 0.000 2.584 114 Y HA 0.304 4.841 4.550 -0.020 0.000 0.254 114 Y C 0.642 176.621 175.900 0.132 0.000 1.177 114 Y CA -0.143 57.964 58.100 0.011 0.000 1.216 114 Y CB 0.340 38.721 38.460 -0.131 0.000 1.172 114 Y HN -0.093 nan 8.280 nan 0.000 0.529 115 S N -0.523 115.363 115.700 0.310 0.000 2.547 115 S HA 0.674 5.134 4.470 -0.017 0.000 0.270 115 S C -1.453 173.277 174.600 0.218 0.000 1.150 115 S CA -0.728 57.601 58.200 0.216 0.000 0.850 115 S CB 1.427 64.682 63.200 0.092 0.000 1.118 115 S HN 0.202 nan 8.310 nan 0.000 0.461 116 Y N -0.963 119.352 120.300 0.024 0.000 2.571 116 Y HA 0.866 5.412 4.550 -0.008 0.000 0.341 116 Y C -0.700 175.204 175.900 0.006 0.000 1.076 116 Y CA -0.892 57.214 58.100 0.011 0.000 1.029 116 Y CB 1.332 39.768 38.460 -0.039 0.000 1.308 116 Y HN 0.843 nan 8.280 nan 0.000 0.461 117 S N 1.296 117.114 115.700 0.197 0.000 2.513 117 S HA 0.754 5.214 4.470 -0.017 0.000 0.299 117 S C -1.254 173.453 174.600 0.177 0.000 1.087 117 S CA -0.280 57.989 58.200 0.116 0.000 1.012 117 S CB 1.648 64.886 63.200 0.064 0.000 1.044 117 S HN 1.018 nan 8.310 nan 0.000 0.485 118 T N 2.157 116.797 114.554 0.143 0.000 2.912 118 T HA 0.664 5.004 4.350 -0.017 0.000 0.299 118 T C -1.041 173.696 174.700 0.061 0.000 1.052 118 T CA -0.282 61.885 62.100 0.111 0.000 0.996 118 T CB 1.758 70.712 68.868 0.144 0.000 1.070 118 T HN 0.639 nan 8.240 nan 0.000 0.465 119 T N 1.971 116.542 114.554 0.029 0.000 2.896 119 T HA 0.777 5.117 4.350 -0.017 0.000 0.297 119 T C -1.348 173.341 174.700 -0.020 0.000 1.108 119 T CA -0.394 61.711 62.100 0.008 0.000 1.004 119 T CB 1.305 70.176 68.868 0.005 0.000 1.159 119 T HN 0.906 nan 8.240 nan 0.000 0.499 120 A N 2.654 125.455 122.820 -0.032 0.000 2.303 120 A HA 0.721 5.031 4.320 -0.017 0.000 0.320 120 A C -0.800 176.749 177.584 -0.058 0.000 1.192 120 A CA -0.522 51.477 52.037 -0.063 0.000 0.821 120 A CB 0.951 19.900 19.000 -0.084 0.000 1.188 120 A HN 0.696 nan 8.150 nan 0.000 0.492 121 V N 3.714 123.588 119.914 -0.067 0.000 2.328 121 V HA 0.351 4.461 4.120 -0.017 0.000 0.278 121 V C -0.356 175.666 176.094 -0.120 0.000 1.021 121 V CA -0.428 61.828 62.300 -0.074 0.000 0.838 121 V CB 1.108 32.899 31.823 -0.054 0.000 0.999 121 V HN 0.595 nan 8.190 nan 0.000 0.447 122 V N 5.223 125.043 119.914 -0.156 0.000 2.334 122 V HA 0.635 4.745 4.120 -0.017 0.000 0.281 122 V C 0.415 176.391 176.094 -0.197 0.000 1.016 122 V CA -0.189 61.944 62.300 -0.278 0.000 0.832 122 V CB 1.643 33.257 31.823 -0.349 0.000 0.999 122 V HN 1.017 nan 8.190 nan 0.000 0.439 123 T N 1.556 116.001 114.554 -0.183 0.000 2.858 123 T HA 0.652 4.992 4.350 -0.017 0.000 0.285 123 T C -0.190 174.457 174.700 -0.089 0.000 1.052 123 T CA -0.697 61.338 62.100 -0.108 0.000 1.009 123 T CB 1.828 70.655 68.868 -0.069 0.000 1.241 123 T HN 0.691 nan 8.240 nan 0.000 0.542 124 N N 0.000 118.669 118.700 -0.052 0.000 1.763 124 N HA 0.000 4.730 4.740 -0.017 0.000 0.220 124 N CA 0.000 53.032 53.050 -0.031 0.000 0.885 124 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667