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 3i9a_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPTINVA 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 0.000 174.991 174.990 0.001 0.000 1.270 10 C CA 0.000 59.026 59.018 0.013 0.000 1.963 10 C CB 0.000 27.767 27.740 0.045 0.000 2.134 11 P HA 0.144 nan 4.420 nan 0.000 0.231 11 P C -0.041 177.206 177.300 -0.089 0.000 1.168 11 P CA 0.463 63.562 63.100 -0.001 0.000 0.779 11 P CB 0.444 32.188 31.700 0.073 0.000 0.844 12 L N -0.293 120.809 121.223 -0.201 0.000 2.438 12 L HA 0.603 4.941 4.340 -0.004 0.000 0.270 12 L C -1.075 175.705 176.870 -0.149 0.000 0.972 12 L CA -0.819 53.895 54.840 -0.211 0.000 0.831 12 L CB 2.174 43.968 42.059 -0.443 0.000 1.273 12 L HN -0.221 nan 8.230 nan 0.000 0.405 13 M N 4.672 124.194 119.600 -0.129 0.000 2.550 13 M HA 0.729 5.207 4.480 -0.004 0.000 0.292 13 M C -1.887 174.307 176.300 -0.175 0.000 1.221 13 M CA -0.719 54.462 55.300 -0.199 0.000 0.873 13 M CB 2.353 34.812 32.600 -0.235 0.000 1.727 13 M HN 0.376 nan 8.290 nan 0.000 0.459 14 V N 3.142 122.930 119.914 -0.211 0.000 2.588 14 V HA 0.563 4.681 4.120 -0.004 0.000 0.304 14 V C -0.921 175.071 176.094 -0.170 0.000 1.042 14 V CA -0.771 61.435 62.300 -0.158 0.000 0.877 14 V CB 2.036 33.780 31.823 -0.131 0.000 0.996 14 V HN 0.813 nan 8.190 nan 0.000 0.425 15 K N 3.404 123.726 120.400 -0.129 0.000 2.397 15 K HA 0.825 5.143 4.320 -0.004 0.000 0.253 15 K C -1.874 174.666 176.600 -0.099 0.000 0.932 15 K CA -0.467 55.753 56.287 -0.112 0.000 0.795 15 K CB 2.204 34.651 32.500 -0.089 0.000 1.159 15 K HN 0.492 nan 8.250 nan 0.000 0.424 16 V N 5.393 125.239 119.914 -0.113 0.000 2.638 16 V HA 0.505 4.623 4.120 -0.004 0.000 0.306 16 V C -0.655 175.361 176.094 -0.130 0.000 1.052 16 V CA -0.901 61.319 62.300 -0.133 0.000 0.885 16 V CB 1.553 33.258 31.823 -0.197 0.000 0.999 16 V HN 0.703 nan 8.190 nan 0.000 0.424 17 L N 2.857 124.023 121.223 -0.095 0.000 2.341 17 L HA 0.664 5.002 4.340 -0.004 0.000 0.267 17 L C -0.894 175.953 176.870 -0.038 0.000 1.009 17 L CA -0.591 54.215 54.840 -0.058 0.000 0.819 17 L CB 2.340 44.394 42.059 -0.009 0.000 1.323 17 L HN 0.579 nan 8.230 nan 0.000 0.425 18 D N 1.133 121.535 120.400 0.004 0.000 2.392 18 D HA 0.375 5.012 4.640 -0.004 0.000 0.228 18 D C 0.393 176.799 176.300 0.176 0.000 1.074 18 D CA -0.344 53.721 54.000 0.108 0.000 0.838 18 D CB 2.204 43.076 40.800 0.120 0.000 1.067 18 D HN 0.603 nan 8.370 nan 0.000 0.511 19 A N 3.304 126.267 122.820 0.239 0.000 2.167 19 A HA 0.033 4.351 4.320 -0.004 0.000 0.214 19 A C 1.867 179.565 177.584 0.190 0.000 1.151 19 A CA 0.489 52.639 52.037 0.189 0.000 0.735 19 A CB 0.133 19.238 19.000 0.176 0.000 0.802 19 A HN 0.480 nan 8.150 nan 0.000 0.467 20 V N -0.356 119.721 119.914 0.272 0.000 2.379 20 V HA -0.095 4.023 4.120 -0.004 0.000 0.243 20 V C 2.389 178.587 176.094 0.174 0.000 1.035 20 V CA 1.726 64.160 62.300 0.224 0.000 1.035 20 V CB -0.553 31.453 31.823 0.304 0.000 0.673 20 V HN 0.508 nan 8.190 nan 0.000 0.457 21 R N 0.011 120.626 120.500 0.191 0.000 2.265 21 R HA 0.266 4.604 4.340 -0.004 0.000 0.194 21 R C 1.343 177.702 176.300 0.099 0.000 0.931 21 R CA 0.663 56.843 56.100 0.133 0.000 1.032 21 R CB 0.276 30.658 30.300 0.137 0.000 0.980 21 R HN 0.551 nan 8.270 nan 0.000 0.497 22 G N 1.801 110.661 108.800 0.100 0.000 2.324 22 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.292 22 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.292 22 G C -0.410 174.525 174.900 0.057 0.000 1.079 22 G CA 0.401 45.544 45.100 0.071 0.000 1.026 22 G HN 0.290 nan 8.290 nan 0.000 0.506 23 S N 0.269 116.005 115.700 0.060 0.000 2.607 23 S HA 0.802 5.270 4.470 -0.004 0.000 0.273 23 S C -2.769 171.842 174.600 0.018 0.000 1.148 23 S CA -1.122 57.104 58.200 0.043 0.000 0.833 23 S CB 3.189 66.424 63.200 0.058 0.000 1.130 23 S HN 0.262 nan 8.310 nan 0.000 0.470 24 P HA 0.162 nan 4.420 nan 0.000 0.271 24 P C -0.404 176.858 177.300 -0.063 0.000 1.218 24 P CA -0.149 62.930 63.100 -0.036 0.000 0.780 24 P CB -0.035 31.648 31.700 -0.028 0.000 0.901 25 T N 0.613 115.067 114.554 -0.166 0.000 2.749 25 T HA 0.542 4.890 4.350 -0.004 0.000 0.295 25 T C 0.210 174.793 174.700 -0.195 0.000 0.936 25 T CA -0.603 61.308 62.100 -0.314 0.000 1.060 25 T CB -0.368 68.047 68.868 -0.755 0.000 0.904 25 T HN 0.178 nan 8.240 nan 0.000 0.500 26 I N 3.654 124.191 120.570 -0.056 0.000 2.392 26 I HA 0.362 4.530 4.170 -0.004 0.000 0.295 26 I C 0.488 176.613 176.117 0.013 0.000 0.985 26 I CA -0.893 60.399 61.300 -0.014 0.000 1.221 26 I CB 1.084 39.097 38.000 0.022 0.000 1.366 26 I HN 0.673 nan 8.210 nan 0.000 0.467 27 N N 2.201 120.891 118.700 -0.016 0.000 2.782 27 N HA -0.130 4.608 4.740 -0.004 0.000 0.251 27 N C -0.583 174.922 175.510 -0.007 0.000 1.101 27 N CA 0.412 53.459 53.050 -0.006 0.000 0.764 27 N CB -1.068 37.429 38.487 0.017 0.000 1.122 27 N HN 0.305 nan 8.380 nan 0.000 0.561 28 V N 0.669 120.545 119.914 -0.062 0.000 2.508 28 V HA 0.527 4.645 4.120 -0.004 0.000 0.281 28 V C 1.228 177.278 176.094 -0.073 0.000 1.041 28 V CA -0.494 61.756 62.300 -0.083 0.000 1.016 28 V CB 1.370 33.068 31.823 -0.209 0.000 0.984 28 V HN 0.347 nan 8.190 nan 0.000 0.478 29 A N 5.154 127.953 122.820 -0.036 0.000 2.388 29 A HA 0.660 4.978 4.320 -0.004 0.000 0.257 29 A C -0.347 177.210 177.584 -0.045 0.000 1.095 29 A CA -0.265 51.748 52.037 -0.040 0.000 0.791 29 A CB 0.582 19.603 19.000 0.036 0.000 1.029 29 A HN 0.782 nan 8.150 nan 0.000 0.489 30 V N 4.104 123.937 119.914 -0.135 0.000 2.623 30 V HA 0.370 4.488 4.120 -0.004 0.000 0.304 30 V C -0.699 175.235 176.094 -0.266 0.000 1.054 30 V CA -0.587 61.643 62.300 -0.117 0.000 0.882 30 V CB 1.629 33.377 31.823 -0.125 0.000 1.002 30 V HN 0.980 nan 8.190 nan 0.000 0.424 31 H N 2.731 121.737 119.070 -0.106 0.000 2.495 31 H HA 0.702 5.256 4.556 -0.004 0.000 0.348 31 H C -1.121 174.029 175.328 -0.297 0.000 1.113 31 H CA -0.542 55.367 56.048 -0.232 0.000 1.195 31 H CB 2.705 32.318 29.762 -0.249 0.000 1.521 31 H HN 0.416 nan 8.280 nan 0.000 0.509 32 V N 4.238 123.967 119.914 -0.307 0.000 2.555 32 V HA 0.386 4.504 4.120 -0.004 0.000 0.302 32 V C -0.620 175.277 176.094 -0.327 0.000 1.038 32 V CA -0.651 61.566 62.300 -0.138 0.000 0.887 32 V CB 1.254 33.161 31.823 0.141 0.000 0.991 32 V HN 0.504 nan 8.190 nan 0.000 0.434 33 F N 2.359 122.410 119.950 0.168 0.000 2.588 33 F HA 0.723 5.248 4.527 -0.004 0.000 0.314 33 F C 0.055 175.961 175.800 0.177 0.000 1.069 33 F CA -0.852 57.262 58.000 0.190 0.000 0.931 33 F CB 1.991 41.052 39.000 0.101 0.000 1.260 33 F HN 0.342 nan 8.300 nan 0.000 0.465 34 R N 2.309 123.007 120.500 0.329 0.000 2.480 34 R HA 0.371 4.708 4.340 -0.004 0.000 0.306 34 R C -0.948 175.376 176.300 0.041 0.000 0.958 34 R CA -0.803 55.261 56.100 -0.061 0.000 0.861 34 R CB 1.607 31.728 30.300 -0.299 0.000 1.171 34 R HN 0.785 nan 8.270 nan 0.000 0.445 35 K N 2.781 123.098 120.400 -0.138 0.000 2.401 35 K HA 0.202 4.520 4.320 -0.004 0.000 0.278 35 K C -0.600 175.817 176.600 -0.305 0.000 1.018 35 K CA 0.073 56.098 56.287 -0.437 0.000 0.981 35 K CB 0.918 33.003 32.500 -0.692 0.000 0.933 35 K HN 0.680 nan 8.250 nan 0.000 0.477 36 A N 2.931 125.581 122.820 -0.284 0.000 2.256 36 A HA 0.521 4.838 4.320 -0.004 0.000 0.318 36 A C 0.888 178.355 177.584 -0.195 0.000 1.103 36 A CA 0.143 52.069 52.037 -0.184 0.000 0.860 36 A CB 0.912 19.840 19.000 -0.121 0.000 1.182 36 A HN 0.895 nan 8.150 nan 0.000 0.501 37 A N -0.034 122.704 122.820 -0.137 0.000 2.019 37 A HA -0.081 4.237 4.320 -0.004 0.000 0.219 37 A C 1.199 178.710 177.584 -0.122 0.000 1.164 37 A CA 1.972 53.937 52.037 -0.121 0.000 0.644 37 A CB -0.557 18.391 19.000 -0.086 0.000 0.805 37 A HN 0.847 nan 8.150 nan 0.000 0.449 38 D N -1.644 118.683 120.400 -0.121 0.000 2.336 38 D HA 0.073 4.711 4.640 -0.004 0.000 0.228 38 D C -0.381 175.827 176.300 -0.154 0.000 1.120 38 D CA 0.387 54.319 54.000 -0.113 0.000 0.839 38 D CB -0.385 40.364 40.800 -0.084 0.000 0.932 38 D HN 0.272 nan 8.370 nan 0.000 0.509 39 D N -0.112 120.157 120.400 -0.218 0.000 3.041 39 D HA -0.148 4.490 4.640 -0.004 0.000 0.220 39 D C -0.140 175.920 176.300 -0.400 0.000 1.157 39 D CA 1.393 55.205 54.000 -0.314 0.000 0.876 39 D CB -1.907 38.752 40.800 -0.236 0.000 1.107 39 D HN 0.594 nan 8.370 nan 0.000 0.422 40 T N -3.348 111.007 114.554 -0.332 0.000 2.927 40 T HA 0.534 4.882 4.350 -0.004 0.000 0.281 40 T C 0.158 174.635 174.700 -0.373 0.000 0.998 40 T CA -0.725 61.196 62.100 -0.299 0.000 1.019 40 T CB 1.295 70.093 68.868 -0.117 0.000 1.061 40 T HN 0.154 nan 8.240 nan 0.000 0.518 41 W N 1.004 122.254 121.300 -0.083 0.000 2.316 41 W HA 0.450 5.107 4.660 -0.005 0.000 0.308 41 W C 0.521 177.075 176.519 0.059 0.000 1.106 41 W CA -0.660 56.642 57.345 -0.072 0.000 1.262 41 W CB 0.724 30.021 29.460 -0.272 0.000 1.233 41 W HN 0.802 nan 8.180 nan 0.000 0.447 42 E N 5.644 126.066 120.200 0.369 0.000 2.156 42 E HA 0.339 4.687 4.350 -0.004 0.000 0.279 42 E C -2.275 174.592 176.600 0.445 0.000 0.965 42 E CA -2.534 54.061 56.400 0.325 0.000 0.789 42 E CB 1.255 31.062 29.700 0.178 0.000 1.098 42 E HN 0.001 nan 8.360 nan 0.000 0.397 43 P HA -0.063 nan 4.420 nan 0.000 0.263 43 P C -1.082 176.340 177.300 0.204 0.000 1.175 43 P CA 0.467 63.685 63.100 0.198 0.000 0.761 43 P CB 0.299 32.085 31.700 0.143 0.000 0.794 44 F N 3.428 123.339 119.950 -0.066 0.000 2.347 44 F HA 0.601 5.125 4.527 -0.004 0.000 0.266 44 F C -0.165 175.610 175.800 -0.042 0.000 0.884 44 F CA 0.572 58.575 58.000 0.006 0.000 1.123 44 F CB 0.139 39.196 39.000 0.095 0.000 1.098 44 F HN 0.357 nan 8.300 nan 0.000 0.803 45 A N -0.107 122.622 122.820 -0.152 0.000 2.606 45 A HA 0.726 5.044 4.320 -0.004 0.000 0.293 45 A C -1.108 176.341 177.584 -0.225 0.000 1.082 45 A CA 0.125 52.000 52.037 -0.270 0.000 0.685 45 A CB 0.938 19.737 19.000 -0.335 0.000 1.284 45 A HN 0.622 nan 8.150 nan 0.000 0.408 46 S N -0.744 114.805 115.700 -0.252 0.000 2.615 46 S HA 0.972 5.440 4.470 -0.004 0.000 0.269 46 S C -0.212 174.224 174.600 -0.274 0.000 1.161 46 S CA -0.021 57.968 58.200 -0.351 0.000 0.817 46 S CB 1.202 64.050 63.200 -0.586 0.000 1.131 46 S HN 2.640 nan 8.310 nan 0.000 0.467 47 G N 0.295 108.921 108.800 -0.290 0.000 2.428 47 G HA2 0.568 4.526 3.960 -0.004 0.000 0.304 47 G HA3 0.568 4.526 3.960 -0.004 0.000 0.304 47 G C -2.313 172.485 174.900 -0.170 0.000 1.303 47 G CA -0.894 44.091 45.100 -0.192 0.000 0.825 47 G HN 0.735 nan 8.290 nan 0.000 0.484 48 K N 0.261 120.592 120.400 -0.116 0.000 2.375 48 K HA 0.611 4.928 4.320 -0.004 0.000 0.249 48 K C -0.050 176.502 176.600 -0.080 0.000 0.942 48 K CA -0.654 55.578 56.287 -0.091 0.000 0.806 48 K CB 2.115 34.577 32.500 -0.064 0.000 1.227 48 K HN 0.797 nan 8.250 nan 0.000 0.430 49 T N -0.888 113.615 114.554 -0.085 0.000 2.926 49 T HA 0.087 4.435 4.350 -0.004 0.000 0.307 49 T C 0.796 175.465 174.700 -0.051 0.000 1.059 49 T CA -0.673 61.379 62.100 -0.080 0.000 1.122 49 T CB 0.883 69.685 68.868 -0.111 0.000 0.972 49 T HN 0.583 nan 8.240 nan 0.000 0.545 50 S N 1.356 117.036 115.700 -0.033 0.000 2.632 50 S HA 0.163 4.631 4.470 -0.004 0.000 0.267 50 S C 1.364 175.954 174.600 -0.016 0.000 1.193 50 S CA -0.233 57.959 58.200 -0.014 0.000 1.003 50 S CB 0.399 63.606 63.200 0.011 0.000 1.073 50 S HN 0.925 nan 8.310 nan 0.000 0.553 51 E N 0.050 120.246 120.200 -0.007 0.000 2.338 51 E HA -0.111 4.237 4.350 -0.004 0.000 0.197 51 E C 1.385 177.982 176.600 -0.005 0.000 1.007 51 E CA 1.224 57.622 56.400 -0.005 0.000 0.849 51 E CB -0.386 29.314 29.700 -0.001 0.000 0.774 51 E HN 0.644 nan 8.360 nan 0.000 0.506 52 S N -0.570 115.128 115.700 -0.003 0.000 2.577 52 S HA 0.347 4.815 4.470 -0.004 0.000 0.219 52 S C 1.488 176.077 174.600 -0.018 0.000 0.962 52 S CA -0.024 58.174 58.200 -0.002 0.000 0.921 52 S CB 0.380 63.587 63.200 0.013 0.000 0.789 52 S HN 0.564 nan 8.310 nan 0.000 0.497 53 G N 0.657 109.435 108.800 -0.037 0.000 2.153 53 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.252 53 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.252 53 G C -0.317 174.534 174.900 -0.082 0.000 0.994 53 G CA 0.268 45.324 45.100 -0.073 0.000 0.698 53 G HN 0.626 nan 8.290 nan 0.000 0.521 54 E N -1.027 119.139 120.200 -0.056 0.000 2.207 54 E HA 0.690 5.038 4.350 -0.004 0.000 0.270 54 E C -0.871 175.664 176.600 -0.107 0.000 0.927 54 E CA -1.077 55.265 56.400 -0.097 0.000 0.799 54 E CB 2.237 31.920 29.700 -0.029 0.000 1.172 54 E HN 0.172 nan 8.360 nan 0.000 0.404 55 L N 3.201 124.291 121.223 -0.222 0.000 2.372 55 L HA 0.326 4.663 4.340 -0.004 0.000 0.274 55 L C -1.234 175.462 176.870 -0.291 0.000 0.988 55 L CA -0.271 54.464 54.840 -0.176 0.000 0.833 55 L CB 0.789 42.762 42.059 -0.144 0.000 1.236 55 L HN 0.574 nan 8.230 nan 0.000 0.410 56 H N 3.112 122.140 119.070 -0.071 0.000 2.676 56 H HA 0.543 5.096 4.556 -0.005 0.000 0.352 56 H C 0.591 175.873 175.328 -0.077 0.000 1.193 56 H CA -0.166 55.840 56.048 -0.069 0.000 1.243 56 H CB 1.923 31.651 29.762 -0.056 0.000 1.751 56 H HN 0.784 nan 8.280 nan 0.000 0.567 57 G N 0.934 109.772 108.800 0.063 0.000 2.198 57 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.260 57 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.260 57 G C 0.919 175.783 174.900 -0.059 0.000 1.025 57 G CA 0.598 45.695 45.100 -0.005 0.000 0.769 57 G HN 0.516 nan 8.290 nan 0.000 0.507 58 L N -1.221 119.952 121.223 -0.083 0.000 2.156 58 L HA 0.236 4.574 4.340 -0.004 0.000 0.208 58 L C 1.694 178.478 176.870 -0.143 0.000 1.095 58 L CA 1.815 56.583 54.840 -0.120 0.000 0.770 58 L CB 0.068 42.062 42.059 -0.109 0.000 0.914 58 L HN 0.462 nan 8.230 nan 0.000 0.439 59 T N -2.161 112.334 114.554 -0.099 0.000 2.731 59 T HA 0.432 4.780 4.350 -0.004 0.000 0.300 59 T C -0.923 173.773 174.700 -0.007 0.000 1.283 59 T CA -0.236 61.838 62.100 -0.043 0.000 1.005 59 T CB 1.669 70.611 68.868 0.123 0.000 1.420 59 T HN 0.141 nan 8.240 nan 0.000 0.503 60 T N -0.485 114.110 114.554 0.069 0.000 2.930 60 T HA 0.556 4.904 4.350 -0.004 0.000 0.290 60 T C 0.859 175.648 174.700 0.148 0.000 1.052 60 T CA -0.688 61.459 62.100 0.078 0.000 1.017 60 T CB 1.710 70.617 68.868 0.065 0.000 1.137 60 T HN 0.497 nan 8.240 nan 0.000 0.511 61 E N 0.724 121.002 120.200 0.129 0.000 2.130 61 E HA -0.200 4.147 4.350 -0.004 0.000 0.196 61 E C 1.994 178.693 176.600 0.165 0.000 0.998 61 E CA 1.942 58.438 56.400 0.160 0.000 0.806 61 E CB 0.004 29.770 29.700 0.110 0.000 0.738 61 E HN 0.938 nan 8.360 nan 0.000 0.459 62 E N 0.306 120.585 120.200 0.133 0.000 2.072 62 E HA -0.171 4.177 4.350 -0.004 0.000 0.190 62 E C 2.014 178.706 176.600 0.154 0.000 0.982 62 E CA 0.977 57.448 56.400 0.118 0.000 0.803 62 E CB -0.308 29.444 29.700 0.087 0.000 0.755 62 E HN 0.214 nan 8.360 nan 0.000 0.453 63 E N 0.071 120.392 120.200 0.201 0.000 2.158 63 E HA -0.108 4.240 4.350 -0.004 0.000 0.191 63 E C 0.153 176.978 176.600 0.374 0.000 0.982 63 E CA 0.093 56.657 56.400 0.274 0.000 0.823 63 E CB 0.011 29.888 29.700 0.295 0.000 0.766 63 E HN 0.202 nan 8.360 nan 0.000 0.468 64 F N 3.274 123.326 119.950 0.170 0.000 2.659 64 F HA 0.129 4.652 4.527 -0.007 0.000 0.360 64 F C 0.096 175.952 175.800 0.093 0.000 1.218 64 F CA -1.013 57.045 58.000 0.098 0.000 1.317 64 F CB -0.432 38.593 39.000 0.043 0.000 1.697 64 F HN -0.210 nan 8.300 nan 0.000 0.637 65 V N 0.212 120.143 119.914 0.030 0.000 3.264 65 V HA 0.269 4.387 4.120 -0.004 0.000 0.304 65 V C 0.558 176.574 176.094 -0.129 0.000 1.086 65 V CA -1.137 61.139 62.300 -0.040 0.000 1.090 65 V CB 0.464 32.295 31.823 0.015 0.000 1.112 65 V HN 0.426 nan 8.190 nan 0.000 0.472 66 E N 0.977 121.120 120.200 -0.095 0.000 2.481 66 E HA 0.442 4.789 4.350 -0.004 0.000 0.263 66 E C 0.356 176.896 176.600 -0.100 0.000 0.992 66 E CA 1.078 57.425 56.400 -0.089 0.000 0.938 66 E CB 0.402 30.069 29.700 -0.055 0.000 0.933 66 E HN 1.195 nan 8.360 nan 0.000 0.453 67 G N 1.704 110.436 108.800 -0.114 0.000 2.324 67 G HA2 0.226 4.184 3.960 -0.004 0.000 0.293 67 G HA3 0.226 4.184 3.960 -0.004 0.000 0.293 67 G C -1.360 173.361 174.900 -0.299 0.000 1.297 67 G CA -1.076 43.868 45.100 -0.260 0.000 0.853 67 G HN 0.390 nan 8.290 nan 0.000 0.535 68 I N 0.736 121.070 120.570 -0.392 0.000 2.336 68 I HA 0.483 4.651 4.170 -0.004 0.000 0.292 68 I C -0.861 175.016 176.117 -0.400 0.000 0.991 68 I CA -0.610 60.520 61.300 -0.283 0.000 1.227 68 I CB 1.197 39.118 38.000 -0.132 0.000 1.366 68 I HN 0.389 nan 8.210 nan 0.000 0.466 69 Y N 4.841 124.933 120.300 -0.346 0.000 2.468 69 Y HA 0.521 5.069 4.550 -0.003 0.000 0.342 69 Y C -0.064 175.684 175.900 -0.253 0.000 1.021 69 Y CA -0.849 57.057 58.100 -0.322 0.000 1.079 69 Y CB 1.953 40.041 38.460 -0.619 0.000 1.226 69 Y HN 0.402 nan 8.280 nan 0.000 0.460 70 K N 1.678 122.071 120.400 -0.012 0.000 2.345 70 K HA 0.766 5.084 4.320 -0.004 0.000 0.255 70 K C -2.094 174.566 176.600 0.100 0.000 0.934 70 K CA -0.631 55.567 56.287 -0.150 0.000 0.801 70 K CB 1.483 33.476 32.500 -0.845 0.000 1.137 70 K HN 0.524 nan 8.250 nan 0.000 0.424 71 V N 3.634 123.616 119.914 0.114 0.000 2.409 71 V HA 0.309 4.427 4.120 -0.004 0.000 0.291 71 V C -0.677 175.450 176.094 0.054 0.000 1.020 71 V CA -0.718 61.650 62.300 0.114 0.000 0.848 71 V CB 1.356 33.253 31.823 0.123 0.000 0.990 71 V HN 0.855 nan 8.190 nan 0.000 0.430 72 E N 4.834 125.076 120.200 0.070 0.000 2.158 72 E HA 0.617 4.965 4.350 -0.004 0.000 0.271 72 E C -1.330 175.277 176.600 0.012 0.000 0.911 72 E CA -0.621 55.779 56.400 0.001 0.000 0.767 72 E CB 1.466 31.171 29.700 0.007 0.000 1.120 72 E HN 0.659 nan 8.360 nan 0.000 0.405 73 I N 3.583 124.139 120.570 -0.024 0.000 2.362 73 I HA 0.140 4.307 4.170 -0.004 0.000 0.289 73 I C -0.220 175.898 176.117 0.001 0.000 0.994 73 I CA -0.762 60.517 61.300 -0.036 0.000 1.158 73 I CB 1.498 39.437 38.000 -0.102 0.000 1.315 73 I HN 0.490 nan 8.210 nan 0.000 0.451 74 D N 4.820 125.235 120.400 0.025 0.000 2.600 74 D HA -0.003 4.635 4.640 -0.004 0.000 0.226 74 D C 1.521 177.848 176.300 0.045 0.000 1.119 74 D CA -0.005 54.031 54.000 0.061 0.000 1.051 74 D CB 0.497 41.342 40.800 0.076 0.000 1.106 74 D HN 0.687 nan 8.370 nan 0.000 0.491 75 T N -0.505 114.080 114.554 0.051 0.000 2.867 75 T HA -0.158 4.190 4.350 -0.004 0.000 0.268 75 T C 1.787 176.603 174.700 0.194 0.000 1.057 75 T CA 0.785 62.923 62.100 0.063 0.000 1.136 75 T CB 0.010 68.941 68.868 0.104 0.000 0.874 75 T HN 0.254 nan 8.240 nan 0.000 0.466 76 K N 1.451 121.973 120.400 0.203 0.000 2.057 76 K HA -0.135 4.183 4.320 -0.004 0.000 0.207 76 K C 2.711 179.419 176.600 0.180 0.000 1.049 76 K CA 1.648 58.069 56.287 0.223 0.000 0.931 76 K CB -0.361 32.222 32.500 0.140 0.000 0.714 76 K HN 0.554 nan 8.250 nan 0.000 0.440 77 S N -0.295 115.479 115.700 0.124 0.000 2.382 77 S HA -0.219 4.249 4.470 -0.004 0.000 0.228 77 S C 2.033 176.681 174.600 0.079 0.000 1.027 77 S CA 0.986 59.240 58.200 0.091 0.000 0.991 77 S CB -0.738 62.506 63.200 0.072 0.000 0.823 77 S HN 0.499 nan 8.310 nan 0.000 0.469 78 Y N 1.210 121.460 120.300 -0.082 0.000 2.114 78 Y HA -0.099 4.450 4.550 -0.002 0.000 0.284 78 Y C 1.992 177.795 175.900 -0.161 0.000 1.143 78 Y CA 1.544 59.519 58.100 -0.208 0.000 1.135 78 Y CB -0.787 37.424 38.460 -0.415 0.000 0.980 78 Y HN 0.314 nan 8.280 nan 0.000 0.499 79 W N 0.729 122.052 121.300 0.038 0.000 2.363 79 W HA -0.128 4.530 4.660 -0.004 0.000 0.296 79 W C 2.435 178.917 176.519 -0.061 0.000 1.212 79 W CA 1.224 58.545 57.345 -0.040 0.000 1.260 79 W CB -0.237 29.275 29.460 0.086 0.000 1.131 79 W HN -0.079 nan 8.180 nan 0.000 0.530 80 K N 0.258 120.761 120.400 0.173 0.000 2.063 80 K HA -0.175 4.142 4.320 -0.004 0.000 0.208 80 K C 2.265 178.881 176.600 0.027 0.000 1.048 80 K CA 1.584 57.927 56.287 0.093 0.000 0.928 80 K CB -0.580 31.967 32.500 0.077 0.000 0.713 80 K HN 0.122 nan 8.250 nan 0.000 0.442 81 A N 0.888 123.689 122.820 -0.031 0.000 2.019 81 A HA -0.102 4.216 4.320 -0.004 0.000 0.219 81 A C 1.865 179.391 177.584 -0.095 0.000 1.164 81 A CA 1.205 53.199 52.037 -0.072 0.000 0.644 81 A CB -0.380 18.555 19.000 -0.108 0.000 0.805 81 A HN 0.198 nan 8.150 nan 0.000 0.449 82 L N -1.326 119.823 121.223 -0.123 0.000 2.592 82 L HA 0.200 4.538 4.340 -0.004 0.000 0.227 82 L C 1.510 178.391 176.870 0.019 0.000 1.127 82 L CA 0.440 55.234 54.840 -0.076 0.000 0.884 82 L CB -0.177 41.811 42.059 -0.117 0.000 1.065 82 L HN 0.557 nan 8.230 nan 0.000 0.457 83 G N 1.549 110.371 108.800 0.037 0.000 2.198 83 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.257 83 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.257 83 G C -0.083 174.860 174.900 0.071 0.000 1.042 83 G CA 0.045 45.175 45.100 0.049 0.000 0.791 83 G HN 0.329 nan 8.290 nan 0.000 0.502 84 I N 0.544 121.184 120.570 0.117 0.000 2.465 84 I HA 0.357 4.524 4.170 -0.004 0.000 0.291 84 I C 0.444 176.621 176.117 0.101 0.000 1.014 84 I CA -0.847 60.516 61.300 0.104 0.000 1.093 84 I CB 2.130 40.215 38.000 0.143 0.000 1.267 84 I HN 0.037 nan 8.210 nan 0.000 0.431 85 S N 7.478 123.215 115.700 0.062 0.000 2.488 85 S HA 0.245 4.713 4.470 -0.004 0.000 0.278 85 S C -2.148 172.496 174.600 0.073 0.000 1.259 85 S CA -0.684 57.567 58.200 0.084 0.000 1.061 85 S CB 0.027 63.289 63.200 0.103 0.000 0.910 85 S HN 0.401 nan 8.310 nan 0.000 0.491 86 P HA 0.359 nan 4.420 nan 0.000 0.290 86 P C 0.238 177.437 177.300 -0.168 0.000 1.283 86 P CA -0.785 62.286 63.100 -0.049 0.000 0.869 86 P CB 0.969 32.742 31.700 0.122 0.000 1.100 87 F N 1.448 121.027 119.950 -0.618 0.000 2.188 87 F HA 0.090 4.615 4.527 -0.004 0.000 0.289 87 F C 0.845 176.360 175.800 -0.474 0.000 1.082 87 F CA 0.936 58.424 58.000 -0.853 0.000 1.282 87 F CB -0.537 37.558 39.000 -1.508 0.000 1.060 87 F HN 0.308 nan 8.300 nan 0.000 0.493 88 H N 0.566 119.536 119.070 -0.166 0.000 2.551 88 H HA 0.162 4.716 4.556 -0.003 0.000 0.358 88 H C 1.211 176.438 175.328 -0.167 0.000 1.151 88 H CA -0.081 55.858 56.048 -0.181 0.000 1.374 88 H CB 0.660 30.476 29.762 0.089 0.000 1.473 88 H HN 0.075 nan 8.280 nan 0.000 0.574 89 E N 1.348 121.472 120.200 -0.128 0.000 2.152 89 E HA -0.072 4.276 4.350 -0.004 0.000 0.192 89 E C 0.405 177.012 176.600 0.011 0.000 0.983 89 E CA 1.133 57.476 56.400 -0.094 0.000 0.818 89 E CB 0.139 29.755 29.700 -0.140 0.000 0.758 89 E HN 0.771 nan 8.360 nan 0.000 0.467 90 H N -3.200 115.903 119.070 0.055 0.000 2.887 90 H HA 0.634 5.188 4.556 -0.004 0.000 0.290 90 H C -1.452 173.794 175.328 -0.136 0.000 1.429 90 H CA -0.830 55.207 56.048 -0.018 0.000 1.137 90 H CB 0.880 30.626 29.762 -0.026 0.000 1.824 90 H HN -0.069 nan 8.280 nan 0.000 0.520 91 A N 1.224 124.001 122.820 -0.072 0.000 2.331 91 A HA 0.538 4.856 4.320 -0.004 0.000 0.320 91 A C -0.494 177.056 177.584 -0.057 0.000 1.138 91 A CA -0.549 51.241 52.037 -0.412 0.000 0.790 91 A CB 1.278 19.709 19.000 -0.948 0.000 1.206 91 A HN 0.693 nan 8.150 nan 0.000 0.470 92 E N 0.708 120.943 120.200 0.058 0.000 2.244 92 E HA 0.720 5.068 4.350 -0.004 0.000 0.266 92 E C -1.225 175.428 176.600 0.088 0.000 0.914 92 E CA -0.829 55.616 56.400 0.076 0.000 0.794 92 E CB 1.855 31.622 29.700 0.111 0.000 1.210 92 E HN 0.328 nan 8.360 nan 0.000 0.414 93 V N 1.946 121.907 119.914 0.080 0.000 2.612 93 V HA 0.467 4.585 4.120 -0.004 0.000 0.301 93 V C -1.034 175.173 176.094 0.188 0.000 1.059 93 V CA -0.886 61.496 62.300 0.138 0.000 0.886 93 V CB 1.802 33.701 31.823 0.127 0.000 1.007 93 V HN 0.676 nan 8.190 nan 0.000 0.426 94 V N 6.152 126.191 119.914 0.208 0.000 2.487 94 V HA 0.760 4.878 4.120 -0.004 0.000 0.298 94 V C -0.677 175.617 176.094 0.333 0.000 1.028 94 V CA -0.514 61.913 62.300 0.210 0.000 0.860 94 V CB 1.493 33.398 31.823 0.137 0.000 0.991 94 V HN 0.850 nan 8.190 nan 0.000 0.427 95 F N 1.159 121.176 119.950 0.112 0.000 2.654 95 F HA 0.745 5.271 4.527 -0.003 0.000 0.308 95 F C -0.441 175.421 175.800 0.104 0.000 1.108 95 F CA -0.852 57.202 58.000 0.091 0.000 0.957 95 F CB 1.351 40.380 39.000 0.049 0.000 1.309 95 F HN 0.259 nan 8.300 nan 0.000 0.446 96 T N 2.458 117.103 114.554 0.152 0.000 2.817 96 T HA 0.700 5.047 4.350 -0.004 0.000 0.293 96 T C -0.088 174.700 174.700 0.146 0.000 0.964 96 T CA -0.038 62.095 62.100 0.054 0.000 1.085 96 T CB 0.977 69.884 68.868 0.066 0.000 0.921 96 T HN 0.914 nan 8.240 nan 0.000 0.502 97 A N 3.572 126.403 122.820 0.019 0.000 2.324 97 A HA 0.654 4.972 4.320 -0.004 0.000 0.330 97 A C 0.673 178.274 177.584 0.028 0.000 1.165 97 A CA -0.800 51.237 52.037 0.000 0.000 0.813 97 A CB 0.271 19.044 19.000 -0.379 0.000 1.197 97 A HN 0.867 nan 8.150 nan 0.000 0.484 98 N N 0.810 119.621 118.700 0.186 0.000 2.741 98 N HA -0.214 4.524 4.740 -0.004 0.000 0.250 98 N C 0.371 175.927 175.510 0.077 0.000 1.115 98 N CA 1.392 54.519 53.050 0.127 0.000 0.724 98 N CB -1.137 37.353 38.487 0.005 0.000 1.090 98 N HN 0.962 nan 8.380 nan 0.000 0.558 99 D N -0.039 120.417 120.400 0.093 0.000 2.182 99 D HA -0.021 4.617 4.640 -0.004 0.000 0.201 99 D C 0.499 176.829 176.300 0.050 0.000 0.986 99 D CA 1.545 55.581 54.000 0.061 0.000 0.847 99 D CB 0.094 40.936 40.800 0.070 0.000 0.942 99 D HN 0.319 nan 8.370 nan 0.000 0.467 100 S N -0.538 115.198 115.700 0.059 0.000 2.624 100 S HA 0.570 5.038 4.470 -0.004 0.000 0.246 100 S C 0.091 174.714 174.600 0.037 0.000 1.072 100 S CA -0.098 58.127 58.200 0.042 0.000 1.045 100 S CB 0.866 64.090 63.200 0.039 0.000 0.851 100 S HN 0.577 nan 8.310 nan 0.000 0.480 101 G N 2.863 111.688 108.800 0.042 0.000 2.612 101 G HA2 -0.061 3.897 3.960 -0.004 0.000 0.686 101 G HA3 -0.061 3.897 3.960 -0.004 0.000 0.686 101 G C -3.500 171.437 174.900 0.061 0.000 1.274 101 G CA -1.322 43.803 45.100 0.041 0.000 0.849 101 G HN 0.077 nan 8.290 nan 0.000 0.595 102 P HA 0.404 nan 4.420 nan 0.000 0.271 102 P C -0.393 176.953 177.300 0.077 0.000 1.216 102 P CA 0.075 63.237 63.100 0.104 0.000 0.771 102 P CB 0.875 32.637 31.700 0.104 0.000 0.864 103 R N 2.513 123.071 120.500 0.097 0.000 2.912 103 R HA 0.495 4.833 4.340 -0.004 0.000 0.262 103 R C 0.279 176.523 176.300 -0.093 0.000 1.057 103 R CA -1.097 54.934 56.100 -0.116 0.000 0.981 103 R CB 1.691 31.732 30.300 -0.432 0.000 1.201 103 R HN 0.482 nan 8.270 nan 0.000 0.484 104 R N 1.068 121.456 120.500 -0.187 0.000 2.265 104 R HA 0.359 4.696 4.340 -0.004 0.000 0.319 104 R C -0.840 175.311 176.300 -0.248 0.000 1.006 104 R CA -0.292 55.748 56.100 -0.100 0.000 0.880 104 R CB 0.828 31.097 30.300 -0.052 0.000 1.077 104 R HN 0.436 nan 8.270 nan 0.000 0.454 105 Y N 0.617 120.911 120.300 -0.010 0.000 2.341 105 Y HA 0.264 4.818 4.550 0.006 0.000 0.338 105 Y C 0.253 176.086 175.900 -0.110 0.000 0.965 105 Y CA -0.621 57.439 58.100 -0.067 0.000 1.108 105 Y CB 2.349 40.763 38.460 -0.077 0.000 1.180 105 Y HN 0.406 nan 8.280 nan 0.000 0.458 106 T N 5.331 119.892 114.554 0.012 0.000 2.770 106 T HA 0.451 4.798 4.350 -0.004 0.000 0.283 106 T C -0.357 174.309 174.700 -0.056 0.000 0.988 106 T CA -0.549 61.527 62.100 -0.040 0.000 0.957 106 T CB 0.345 69.183 68.868 -0.049 0.000 0.930 106 T HN 0.265 nan 8.240 nan 0.000 0.443 107 I N 3.499 124.021 120.570 -0.081 0.000 2.297 107 I HA 0.466 4.634 4.170 -0.004 0.000 0.291 107 I C 0.541 176.616 176.117 -0.069 0.000 1.033 107 I CA -0.947 60.301 61.300 -0.087 0.000 1.253 107 I CB 0.160 38.102 38.000 -0.096 0.000 1.396 107 I HN 0.626 nan 8.210 nan 0.000 0.476 108 A N 5.897 128.688 122.820 -0.048 0.000 2.276 108 A HA 0.863 5.181 4.320 -0.004 0.000 0.316 108 A C -0.090 177.484 177.584 -0.017 0.000 1.229 108 A CA -0.461 51.553 52.037 -0.037 0.000 0.851 108 A CB 0.995 19.979 19.000 -0.026 0.000 1.165 108 A HN 0.804 nan 8.150 nan 0.000 0.513 109 A N 2.045 124.850 122.820 -0.025 0.000 2.371 109 A HA 0.694 5.011 4.320 -0.004 0.000 0.311 109 A C -1.152 176.440 177.584 0.012 0.000 1.068 109 A CA -0.455 51.583 52.037 0.002 0.000 0.744 109 A CB 1.122 20.099 19.000 -0.039 0.000 1.239 109 A HN 1.476 nan 8.150 nan 0.000 0.435 110 L N 3.103 124.367 121.223 0.069 0.000 2.325 110 L HA 0.697 5.035 4.340 -0.004 0.000 0.281 110 L C -1.302 175.667 176.870 0.164 0.000 1.004 110 L CA -0.237 54.657 54.840 0.089 0.000 0.823 110 L CB 1.043 43.153 42.059 0.085 0.000 1.236 110 L HN 0.608 nan 8.230 nan 0.000 0.415 111 L N 4.496 125.832 121.223 0.188 0.000 2.322 111 L HA 0.683 5.021 4.340 -0.004 0.000 0.281 111 L C -0.117 177.070 176.870 0.529 0.000 1.014 111 L CA -0.361 54.691 54.840 0.352 0.000 0.815 111 L CB 1.737 43.969 42.059 0.288 0.000 1.247 111 L HN 0.611 nan 8.230 nan 0.000 0.421 112 S N 2.178 118.166 115.700 0.481 0.000 2.634 112 S HA 0.473 4.941 4.470 -0.004 0.000 0.296 112 S C -2.043 172.564 174.600 0.012 0.000 1.104 112 S CA -1.049 57.313 58.200 0.270 0.000 0.920 112 S CB 2.410 65.701 63.200 0.151 0.000 1.111 112 S HN 0.357 nan 8.310 nan 0.000 0.493 113 P HA -0.033 nan 4.420 nan 0.000 0.218 113 P C 0.059 177.353 177.300 -0.011 0.000 1.148 113 P CA 1.298 64.025 63.100 -0.621 0.000 0.822 113 P CB 0.073 31.439 31.700 -0.556 0.000 0.784 114 Y N -1.615 118.644 120.300 -0.069 0.000 2.660 114 Y HA 0.362 4.909 4.550 -0.004 0.000 0.254 114 Y C 0.262 176.210 175.900 0.081 0.000 1.176 114 Y CA -0.044 58.045 58.100 -0.019 0.000 1.195 114 Y CB 0.437 38.806 38.460 -0.152 0.000 1.190 114 Y HN -0.211 nan 8.280 nan 0.000 0.535 115 S N -0.473 115.404 115.700 0.295 0.000 2.547 115 S HA 0.637 5.105 4.470 -0.004 0.000 0.270 115 S C -1.732 173.036 174.600 0.279 0.000 1.150 115 S CA -0.793 57.538 58.200 0.220 0.000 0.850 115 S CB 1.997 65.262 63.200 0.110 0.000 1.118 115 S HN 0.189 nan 8.310 nan 0.000 0.461 116 Y N -1.407 118.937 120.300 0.073 0.000 2.638 116 Y HA 0.860 5.408 4.550 -0.005 0.000 0.335 116 Y C -1.101 174.811 175.900 0.020 0.000 1.155 116 Y CA -0.937 57.188 58.100 0.041 0.000 1.046 116 Y CB 0.729 39.189 38.460 0.000 0.000 1.303 116 Y HN 0.488 nan 8.280 nan 0.000 0.460 117 S N 0.926 116.765 115.700 0.232 0.000 2.542 117 S HA 0.764 5.232 4.470 -0.004 0.000 0.293 117 S C -1.041 173.683 174.600 0.206 0.000 1.089 117 S CA -0.621 57.665 58.200 0.143 0.000 0.961 117 S CB 1.772 65.015 63.200 0.072 0.000 1.062 117 S HN 0.950 nan 8.310 nan 0.000 0.483 118 T N -0.457 114.190 114.554 0.155 0.000 2.881 118 T HA 0.718 5.066 4.350 -0.004 0.000 0.291 118 T C -0.746 173.986 174.700 0.053 0.000 0.990 118 T CA -0.597 61.567 62.100 0.106 0.000 0.976 118 T CB 1.241 70.186 68.868 0.128 0.000 0.970 118 T HN 0.404 nan 8.240 nan 0.000 0.438 119 T N 2.434 117.003 114.554 0.024 0.000 2.887 119 T HA 0.778 5.126 4.350 -0.004 0.000 0.288 119 T C -0.292 174.397 174.700 -0.019 0.000 1.021 119 T CA -0.804 61.300 62.100 0.006 0.000 1.000 119 T CB 1.633 70.505 68.868 0.007 0.000 1.034 119 T HN 1.063 nan 8.240 nan 0.000 0.467 120 A N 2.071 124.876 122.820 -0.024 0.000 2.304 120 A HA 0.721 5.038 4.320 -0.004 0.000 0.323 120 A C -0.478 177.091 177.584 -0.025 0.000 1.195 120 A CA -0.628 51.386 52.037 -0.039 0.000 0.826 120 A CB 0.609 19.578 19.000 -0.052 0.000 1.184 120 A HN 0.680 nan 8.150 nan 0.000 0.496 121 V N 3.618 123.512 119.914 -0.032 0.000 2.328 121 V HA 0.396 4.514 4.120 -0.004 0.000 0.278 121 V C -0.380 175.671 176.094 -0.072 0.000 1.021 121 V CA -0.425 61.850 62.300 -0.041 0.000 0.838 121 V CB 1.121 32.922 31.823 -0.037 0.000 0.999 121 V HN 0.603 nan 8.190 nan 0.000 0.447 122 V N 4.331 124.185 119.914 -0.099 0.000 2.409 122 V HA 0.571 4.689 4.120 -0.004 0.000 0.291 122 V C 0.195 176.187 176.094 -0.170 0.000 1.020 122 V CA -0.197 61.978 62.300 -0.208 0.000 0.848 122 V CB 1.918 33.608 31.823 -0.223 0.000 0.990 122 V HN 0.917 nan 8.190 nan 0.000 0.430 123 T N 3.760 118.199 114.554 -0.192 0.000 2.912 123 T HA 0.394 4.741 4.350 -0.004 0.000 0.288 123 T C 0.150 174.776 174.700 -0.124 0.000 1.030 123 T CA -0.749 61.279 62.100 -0.122 0.000 1.020 123 T CB 1.461 70.279 68.868 -0.083 0.000 1.056 123 T HN 0.902 nan 8.240 nan 0.000 0.480 124 N N 0.000 118.654 118.700 -0.076 0.000 1.763 124 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 124 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 124 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667