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 2f9h_1_A DATA FIRST_RESID 3 DATA SEQUENCE WKXQATVTEI GKHAIDDSEK XIILFGETAT DTLKQHAVIQ SFPEKDQVTL DATA SEQUENCE AEGDHLKIGD TNYTITKVGS FANSNLQSIA HSTLIFADAP TDEDDVIRNG DATA SEQUENCE VYLTPHQLPK ITIGTTIDYL V 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 3 W HA 0.000 nan 4.660 nan 0.000 0.303 3 W C 0.000 176.575 176.519 0.094 0.000 1.175 3 W CA 0.000 57.386 57.345 0.069 0.000 1.226 3 W CB 0.000 29.499 29.460 0.065 0.000 1.126 7 A N 1.756 124.562 122.820 -0.024 0.000 2.384 7 A HA 0.973 5.293 4.320 0.000 0.000 0.312 7 A C -0.978 176.616 177.584 0.016 0.000 1.113 7 A CA -0.431 51.590 52.037 -0.027 0.000 0.779 7 A CB 2.345 21.215 19.000 -0.215 0.000 1.307 7 A HN 0.541 nan 8.150 nan 0.000 0.436 8 T N 0.688 115.271 114.554 0.048 0.000 2.881 8 T HA 0.464 4.814 4.350 0.000 0.000 0.290 8 T C -0.609 174.121 174.700 0.050 0.000 1.000 8 T CA -0.339 61.786 62.100 0.042 0.000 0.978 8 T CB 1.395 70.290 68.868 0.046 0.000 0.997 8 T HN 0.513 nan 8.240 nan 0.000 0.443 9 V N 3.872 123.809 119.914 0.039 0.000 2.521 9 V HA 0.208 4.328 4.120 0.000 0.000 0.286 9 V C 1.674 177.793 176.094 0.042 0.000 1.034 9 V CA 0.353 62.679 62.300 0.044 0.000 1.045 9 V CB 0.805 32.648 31.823 0.033 0.000 0.974 9 V HN 1.186 nan 8.190 nan 0.000 0.480 10 T N 0.746 115.330 114.554 0.049 0.000 2.990 10 T HA 0.356 4.706 4.350 0.000 0.000 0.250 10 T C 0.356 175.075 174.700 0.031 0.000 1.041 10 T CA -0.024 62.100 62.100 0.041 0.000 1.010 10 T CB 0.443 69.340 68.868 0.049 0.000 1.003 10 T HN 0.637 nan 8.240 nan 0.000 0.499 11 E N -0.297 119.923 120.200 0.033 0.000 2.423 11 E HA 0.635 4.985 4.350 0.000 0.000 0.280 11 E C -1.904 174.708 176.600 0.020 0.000 1.030 11 E CA -0.873 55.538 56.400 0.019 0.000 0.812 11 E CB 2.512 32.222 29.700 0.017 0.000 1.313 11 E HN 0.208 nan 8.360 nan 0.000 0.456 12 I N 1.410 121.981 120.570 0.002 0.000 2.563 12 I HA 0.303 4.473 4.170 0.000 0.000 0.285 12 I C 0.263 176.363 176.117 -0.028 0.000 1.123 12 I CA -0.630 60.670 61.300 0.000 0.000 1.059 12 I CB 1.873 39.872 38.000 -0.002 0.000 1.229 12 I HN 0.540 nan 8.210 nan 0.000 0.442 13 G N 3.907 112.688 108.800 -0.031 0.000 2.554 13 G HA2 0.083 4.043 3.960 0.000 0.000 0.238 13 G HA3 0.083 4.043 3.960 0.000 0.000 0.238 13 G C 0.912 175.734 174.900 -0.130 0.000 1.259 13 G CA -0.404 44.645 45.100 -0.085 0.000 0.843 13 G HN 0.879 nan 8.290 nan 0.000 0.582 14 K N -0.514 119.735 120.400 -0.252 0.000 2.360 14 K HA -0.101 4.220 4.320 0.000 0.000 0.201 14 K C 0.873 177.226 176.600 -0.411 0.000 1.046 14 K CA 1.646 57.718 56.287 -0.359 0.000 0.945 14 K CB -0.057 32.144 32.500 -0.498 0.000 0.750 14 K HN 0.688 nan 8.250 nan 0.000 0.464 15 H N -1.022 118.015 119.070 -0.055 0.000 2.674 15 H HA 0.370 4.926 4.556 0.000 0.000 0.274 15 H C 1.392 176.743 175.328 0.038 0.000 1.121 15 H CA -0.075 55.965 56.048 -0.013 0.000 1.132 15 H CB 1.057 30.798 29.762 -0.035 0.000 1.606 15 H HN 0.320 nan 8.280 nan 0.000 0.558 16 A N 0.902 123.774 122.820 0.086 0.000 1.897 16 A HA 0.050 4.370 4.320 0.000 0.000 0.215 16 A C 0.816 178.448 177.584 0.080 0.000 1.181 16 A CA 0.836 52.929 52.037 0.093 0.000 0.620 16 A CB 0.071 19.103 19.000 0.054 0.000 0.821 16 A HN 0.256 nan 8.150 nan 0.000 0.443 17 I N 0.149 120.749 120.570 0.049 0.000 2.418 17 I HA 0.340 4.510 4.170 0.000 0.000 0.287 17 I C -1.433 174.698 176.117 0.024 0.000 1.008 17 I CA -0.550 60.766 61.300 0.026 0.000 1.104 17 I CB 1.895 39.893 38.000 -0.004 0.000 1.264 17 I HN 0.060 nan 8.210 nan 0.000 0.438 18 D N 5.041 125.454 120.400 0.022 0.000 2.575 18 D HA 0.097 4.738 4.640 0.000 0.000 0.250 18 D C 0.255 176.555 176.300 0.000 0.000 1.279 18 D CA -0.325 53.686 54.000 0.020 0.000 0.925 18 D CB 1.925 42.749 40.800 0.040 0.000 1.261 18 D HN 0.566 nan 8.370 nan 0.000 0.567 19 D N 1.584 121.977 120.400 -0.013 0.000 2.354 19 D HA -0.166 4.474 4.640 0.000 0.000 0.216 19 D C 1.579 177.877 176.300 -0.003 0.000 0.970 19 D CA 1.579 55.565 54.000 -0.023 0.000 0.905 19 D CB 0.461 41.248 40.800 -0.023 0.000 0.903 19 D HN 0.300 nan 8.370 nan 0.000 0.508 20 S N -0.856 114.849 115.700 0.008 0.000 2.527 20 S HA -0.082 4.388 4.470 0.000 0.000 0.222 20 S C 0.484 175.096 174.600 0.019 0.000 0.985 20 S CA -0.157 58.052 58.200 0.014 0.000 0.921 20 S CB -0.314 62.895 63.200 0.015 0.000 0.772 20 S HN 0.447 nan 8.310 nan 0.000 0.529 21 E N 1.394 121.607 120.200 0.022 0.000 2.331 21 E HA 0.427 4.777 4.350 0.000 0.000 0.243 21 E C -0.591 176.034 176.600 0.042 0.000 0.925 21 E CA -1.125 55.293 56.400 0.030 0.000 0.760 21 E CB 0.994 30.712 29.700 0.031 0.000 1.254 21 E HN -0.106 nan 8.360 nan 0.000 0.419 25 I N 6.176 126.826 120.570 0.132 0.000 2.396 25 I HA 0.316 4.486 4.170 0.000 0.000 0.289 25 I C -0.159 176.091 176.117 0.222 0.000 1.056 25 I CA -0.180 61.228 61.300 0.181 0.000 1.365 25 I CB 0.606 38.746 38.000 0.234 0.000 1.407 25 I HN 0.287 nan 8.210 nan 0.000 0.509 26 L N 6.641 128.006 121.223 0.236 0.000 2.344 26 L HA 0.594 4.934 4.340 0.000 0.000 0.272 26 L C -0.737 176.364 176.870 0.386 0.000 1.035 26 L CA -0.561 54.428 54.840 0.248 0.000 0.807 26 L CB 1.631 43.796 42.059 0.176 0.000 1.237 26 L HN 0.459 nan 8.230 nan 0.000 0.442 27 F N -0.572 119.483 119.950 0.175 0.000 2.654 27 F HA 0.601 5.128 4.527 -0.001 0.000 0.308 27 F C 0.406 176.277 175.800 0.117 0.000 1.108 27 F CA -0.462 57.624 58.000 0.143 0.000 0.957 27 F CB 1.876 40.906 39.000 0.051 0.000 1.309 27 F HN 0.457 nan 8.300 nan 0.000 0.446 28 G N 1.459 110.364 108.800 0.176 0.000 2.525 28 G HA2 0.204 4.164 3.960 0.000 0.000 0.287 28 G HA3 0.204 4.164 3.960 0.000 0.000 0.287 28 G C 0.168 175.242 174.900 0.289 0.000 1.350 28 G CA -0.302 44.915 45.100 0.195 0.000 1.039 28 G HN 0.766 nan 8.290 nan 0.000 0.513 29 E N -1.149 119.159 120.200 0.179 0.000 2.409 29 E HA -0.082 4.268 4.350 0.000 0.000 0.198 29 E C 2.410 179.094 176.600 0.141 0.000 1.024 29 E CA 1.278 57.763 56.400 0.141 0.000 0.861 29 E CB 0.065 29.822 29.700 0.094 0.000 0.788 29 E HN 0.508 nan 8.360 nan 0.000 0.521 30 T N -2.296 112.374 114.554 0.193 0.000 3.169 30 T HA 0.323 4.673 4.350 0.000 0.000 0.250 30 T C 0.655 175.452 174.700 0.161 0.000 1.111 30 T CA 0.043 62.242 62.100 0.166 0.000 1.010 30 T CB 0.209 69.174 68.868 0.163 0.000 0.984 30 T HN 0.095 nan 8.240 nan 0.000 0.537 31 A N 2.327 125.233 122.820 0.144 0.000 2.425 31 A HA 0.542 4.862 4.320 0.000 0.000 0.249 31 A C 0.919 178.426 177.584 -0.127 0.000 1.084 31 A CA -0.372 51.552 52.037 -0.188 0.000 0.781 31 A CB 0.076 18.834 19.000 -0.404 0.000 1.019 31 A HN 0.626 nan 8.150 nan 0.000 0.490 32 T N -0.437 114.015 114.554 -0.170 0.000 2.912 32 T HA 0.336 4.687 4.350 0.000 0.000 0.280 32 T C 0.443 175.077 174.700 -0.109 0.000 0.989 32 T CA -0.295 61.745 62.100 -0.100 0.000 0.995 32 T CB 0.813 69.635 68.868 -0.077 0.000 1.077 32 T HN 0.543 nan 8.240 nan 0.000 0.531 33 D N 1.036 121.392 120.400 -0.073 0.000 2.133 33 D HA -0.126 4.514 4.640 0.000 0.000 0.195 33 D C 2.094 178.347 176.300 -0.078 0.000 0.997 33 D CA 1.731 55.689 54.000 -0.070 0.000 0.840 33 D CB -0.737 40.032 40.800 -0.050 0.000 0.947 33 D HN 0.686 nan 8.370 nan 0.000 0.452 34 T N 1.102 115.618 114.554 -0.064 0.000 2.849 34 T HA -0.073 4.277 4.350 0.000 0.000 0.270 34 T C 2.115 176.803 174.700 -0.019 0.000 1.066 34 T CA 0.613 62.690 62.100 -0.039 0.000 1.130 34 T CB -0.047 68.810 68.868 -0.017 0.000 0.864 34 T HN 0.187 nan 8.240 nan 0.000 0.481 35 L N -0.326 120.846 121.223 -0.085 0.000 2.354 35 L HA 0.195 4.535 4.340 0.000 0.000 0.212 35 L C 2.450 179.249 176.870 -0.118 0.000 1.091 35 L CA 0.583 55.359 54.840 -0.107 0.000 0.828 35 L CB -0.280 41.553 42.059 -0.376 0.000 0.973 35 L HN 0.104 nan 8.230 nan 0.000 0.461 36 K N 0.842 121.158 120.400 -0.140 0.000 2.148 36 K HA -0.202 4.118 4.320 0.000 0.000 0.204 36 K C 2.114 178.656 176.600 -0.096 0.000 1.050 36 K CA 1.500 57.725 56.287 -0.103 0.000 0.942 36 K CB -0.093 32.356 32.500 -0.086 0.000 0.724 36 K HN 0.455 nan 8.250 nan 0.000 0.446 37 Q N -0.003 119.697 119.800 -0.167 0.000 2.297 37 Q HA -0.183 4.158 4.340 0.000 0.000 0.208 37 Q C 0.975 176.835 176.000 -0.235 0.000 0.981 37 Q CA 1.406 57.060 55.803 -0.248 0.000 0.876 37 Q CB -0.202 28.347 28.738 -0.314 0.000 0.921 37 Q HN 0.474 nan 8.270 nan 0.000 0.446 38 H N -0.420 118.673 119.070 0.039 0.000 2.586 38 H HA 0.550 5.106 4.556 0.000 0.000 0.273 38 H C 0.254 175.619 175.328 0.062 0.000 0.997 38 H CA 0.549 56.636 56.048 0.065 0.000 1.177 38 H CB 0.743 30.530 29.762 0.043 0.000 1.471 38 H HN 0.381 nan 8.280 nan 0.000 0.538 39 A N 0.576 123.477 122.820 0.135 0.000 2.532 39 A HA 0.536 4.856 4.320 0.000 0.000 0.290 39 A C -0.836 176.812 177.584 0.106 0.000 1.143 39 A CA -0.567 51.556 52.037 0.144 0.000 0.728 39 A CB 1.549 20.665 19.000 0.194 0.000 1.317 39 A HN -0.010 nan 8.150 nan 0.000 0.414 40 V N 2.394 122.384 119.914 0.127 0.000 2.364 40 V HA 0.256 4.376 4.120 0.000 0.000 0.272 40 V C -0.464 175.712 176.094 0.136 0.000 1.036 40 V CA -0.389 61.971 62.300 0.101 0.000 0.880 40 V CB 0.836 32.713 31.823 0.089 0.000 0.991 40 V HN 0.573 nan 8.190 nan 0.000 0.460 41 I N 6.119 126.758 120.570 0.115 0.000 2.371 41 I HA 0.333 4.503 4.170 0.000 0.000 0.290 41 I C 0.309 176.501 176.117 0.125 0.000 1.028 41 I CA -0.072 61.314 61.300 0.142 0.000 1.345 41 I CB 1.150 39.215 38.000 0.108 0.000 1.407 41 I HN 0.798 nan 8.210 nan 0.000 0.501 42 Q N 3.543 123.434 119.800 0.152 0.000 2.365 42 Q HA 0.566 4.906 4.340 0.000 0.000 0.269 42 Q C -0.743 175.350 176.000 0.155 0.000 1.061 42 Q CA -0.810 55.074 55.803 0.136 0.000 0.816 42 Q CB 2.081 30.901 28.738 0.137 0.000 1.325 42 Q HN 0.500 nan 8.270 nan 0.000 0.446 43 S N 3.676 119.459 115.700 0.137 0.000 2.404 43 S HA 0.369 4.839 4.470 0.000 0.000 0.309 43 S C -1.359 173.371 174.600 0.218 0.000 1.076 43 S CA -0.673 57.615 58.200 0.147 0.000 1.095 43 S CB -0.174 63.088 63.200 0.104 0.000 0.972 43 S HN 0.660 nan 8.310 nan 0.000 0.484 44 F N 7.140 127.108 119.950 0.030 0.000 2.363 44 F HA 0.388 4.915 4.527 0.000 0.000 0.366 44 F C -2.042 173.745 175.800 -0.022 0.000 1.083 44 F CA -2.792 55.209 58.000 0.002 0.000 1.176 44 F CB 1.619 40.591 39.000 -0.046 0.000 1.432 44 F HN 0.494 nan 8.300 nan 0.000 0.482 45 P HA -0.181 nan 4.420 nan 0.000 0.217 45 P C -0.054 177.212 177.300 -0.057 0.000 1.148 45 P CA 1.510 64.651 63.100 0.068 0.000 0.828 45 P CB 0.196 31.951 31.700 0.092 0.000 0.783 46 E N -0.819 119.314 120.200 -0.112 0.000 2.585 46 E HA 0.047 4.397 4.350 0.000 0.000 0.206 46 E C 1.326 177.508 176.600 -0.696 0.000 1.007 46 E CA -0.230 56.017 56.400 -0.256 0.000 1.028 46 E CB 0.023 29.694 29.700 -0.048 0.000 1.087 46 E HN 0.399 nan 8.360 nan 0.000 0.455 47 K N 1.485 121.166 120.400 -1.197 0.000 2.160 47 K HA -0.237 4.083 4.320 0.000 0.000 0.206 47 K C 1.441 177.653 176.600 -0.647 0.000 1.047 47 K CA 1.871 57.290 56.287 -1.446 0.000 0.930 47 K CB -0.270 31.620 32.500 -1.017 0.000 0.720 47 K HN 0.128 nan 8.250 nan 0.000 0.450 48 D N 0.838 120.992 120.400 -0.409 0.000 2.309 48 D HA -0.202 4.439 4.640 0.000 0.000 0.212 48 D C 1.387 177.567 176.300 -0.199 0.000 0.968 48 D CA 0.992 54.847 54.000 -0.241 0.000 0.882 48 D CB -0.013 40.688 40.800 -0.166 0.000 0.918 48 D HN 0.356 nan 8.370 nan 0.000 0.503 49 Q N 0.221 119.886 119.800 -0.226 0.000 2.384 49 Q HA 0.143 4.483 4.340 0.000 0.000 0.207 49 Q C 0.613 176.546 176.000 -0.113 0.000 0.904 49 Q CA -0.152 55.569 55.803 -0.137 0.000 0.933 49 Q CB 0.846 29.526 28.738 -0.096 0.000 1.077 49 Q HN 0.181 nan 8.270 nan 0.000 0.522 50 V N 2.257 122.065 119.914 -0.175 0.000 2.479 50 V HA 0.087 4.207 4.120 0.000 0.000 0.281 50 V C -0.473 175.597 176.094 -0.040 0.000 1.031 50 V CA 0.884 63.135 62.300 -0.082 0.000 1.038 50 V CB 0.806 32.563 31.823 -0.110 0.000 0.981 50 V HN 0.108 nan 8.190 nan 0.000 0.478 51 T N 8.372 122.931 114.554 0.009 0.000 3.008 51 T HA 0.441 4.791 4.350 0.000 0.000 0.328 51 T C -0.460 174.266 174.700 0.044 0.000 1.020 51 T CA -0.297 61.809 62.100 0.010 0.000 1.043 51 T CB 0.551 69.415 68.868 -0.007 0.000 1.010 51 T HN 0.453 nan 8.240 nan 0.000 0.466 52 L N 2.463 123.720 121.223 0.057 0.000 2.379 52 L HA 0.909 5.249 4.340 0.000 0.000 0.269 52 L C 0.406 177.299 176.870 0.038 0.000 1.084 52 L CA -0.704 54.179 54.840 0.072 0.000 0.802 52 L CB 1.108 43.228 42.059 0.101 0.000 1.175 52 L HN 0.679 nan 8.230 nan 0.000 0.448 53 A N 1.512 124.351 122.820 0.032 0.000 2.594 53 A HA 0.498 4.818 4.320 0.000 0.000 0.291 53 A C -1.060 176.526 177.584 0.003 0.000 1.105 53 A CA -0.746 51.299 52.037 0.014 0.000 0.694 53 A CB 1.063 20.069 19.000 0.011 0.000 1.291 53 A HN 0.702 nan 8.150 nan 0.000 0.410 54 E N -0.154 120.043 120.200 -0.005 0.000 2.442 54 E HA 0.334 4.684 4.350 0.000 0.000 0.262 54 E C 1.132 177.712 176.600 -0.033 0.000 1.004 54 E CA 1.322 57.710 56.400 -0.020 0.000 0.928 54 E CB 0.327 30.017 29.700 -0.017 0.000 0.937 54 E HN 1.650 nan 8.360 nan 0.000 0.446 55 G N 3.089 111.843 108.800 -0.076 0.000 2.279 55 G HA2 -0.217 3.743 3.960 0.000 0.000 0.223 55 G HA3 -0.217 3.743 3.960 0.000 0.000 0.223 55 G C 0.113 174.911 174.900 -0.171 0.000 1.015 55 G CA 0.007 45.050 45.100 -0.094 0.000 0.621 55 G HN 0.574 nan 8.290 nan 0.000 0.506 56 D N 1.097 121.438 120.400 -0.098 0.000 2.363 56 D HA 0.493 5.133 4.640 0.000 0.000 0.240 56 D C 0.570 176.735 176.300 -0.226 0.000 1.236 56 D CA 0.306 54.289 54.000 -0.028 0.000 0.927 56 D CB 0.272 41.100 40.800 0.048 0.000 1.150 56 D HN 0.530 nan 8.370 nan 0.000 0.458 57 H N -0.506 118.592 119.070 0.047 0.000 2.855 57 H HA 0.550 5.106 4.556 0.000 0.000 0.363 57 H C -0.537 174.799 175.328 0.013 0.000 1.185 57 H CA -0.754 55.320 56.048 0.043 0.000 1.174 57 H CB 1.872 31.656 29.762 0.037 0.000 1.857 57 H HN 0.060 nan 8.280 nan 0.000 0.565 58 L N 1.805 123.112 121.223 0.141 0.000 2.441 58 L HA 0.285 4.625 4.340 0.000 0.000 0.270 58 L C -0.428 176.505 176.870 0.105 0.000 0.973 58 L CA -0.499 54.332 54.840 -0.014 0.000 0.842 58 L CB 2.316 44.303 42.059 -0.121 0.000 1.239 58 L HN 0.335 nan 8.230 nan 0.000 0.406 59 K N 5.073 125.486 120.400 0.022 0.000 2.281 59 K HA 0.544 4.864 4.320 0.000 0.000 0.272 59 K C -0.913 175.710 176.600 0.039 0.000 1.048 59 K CA -0.381 55.945 56.287 0.065 0.000 0.898 59 K CB 0.732 33.242 32.500 0.018 0.000 1.128 59 K HN 0.516 nan 8.250 nan 0.000 0.460 60 I N 5.306 125.966 120.570 0.150 0.000 2.330 60 I HA 0.245 4.415 4.170 0.000 0.000 0.286 60 I C 1.006 177.186 176.117 0.105 0.000 1.025 60 I CA -0.290 61.075 61.300 0.109 0.000 1.197 60 I CB 0.933 39.033 38.000 0.166 0.000 1.358 60 I HN 1.031 nan 8.210 nan 0.000 0.467 61 G N 6.267 115.093 108.800 0.043 0.000 2.611 61 G HA2 -0.364 3.596 3.960 0.000 0.000 0.301 61 G HA3 -0.364 3.596 3.960 0.000 0.000 0.301 61 G C 0.389 175.306 174.900 0.027 0.000 1.233 61 G CA 0.622 45.741 45.100 0.032 0.000 0.993 61 G HN 0.849 nan 8.290 nan 0.000 0.553 62 D N 0.862 121.274 120.400 0.020 0.000 2.413 62 D HA 0.354 4.995 4.640 0.000 0.000 0.237 62 D C 0.606 176.895 176.300 -0.018 0.000 1.171 62 D CA 0.892 54.892 54.000 -0.000 0.000 0.839 62 D CB -0.284 40.512 40.800 -0.006 0.000 0.950 62 D HN 0.519 nan 8.370 nan 0.000 0.499 63 T N 0.206 114.757 114.554 -0.004 0.000 2.991 63 T HA 0.233 4.583 4.350 0.000 0.000 0.303 63 T C -0.852 173.763 174.700 -0.141 0.000 1.015 63 T CA -0.917 61.115 62.100 -0.112 0.000 1.007 63 T CB 1.700 70.478 68.868 -0.149 0.000 1.034 63 T HN 0.053 nan 8.240 nan 0.000 0.446 64 N N 2.394 120.963 118.700 -0.217 0.000 2.438 64 N HA 0.349 5.089 4.740 0.000 0.000 0.282 64 N C -1.439 173.946 175.510 -0.208 0.000 1.037 64 N CA -0.206 52.786 53.050 -0.097 0.000 0.942 64 N CB 0.890 39.348 38.487 -0.047 0.000 1.136 64 N HN 0.534 nan 8.380 nan 0.000 0.481 65 Y N 0.434 120.803 120.300 0.114 0.000 2.485 65 Y HA 0.295 4.846 4.550 0.001 0.000 0.345 65 Y C 0.512 176.454 175.900 0.071 0.000 0.998 65 Y CA -0.737 57.424 58.100 0.102 0.000 1.059 65 Y CB 1.993 40.503 38.460 0.082 0.000 1.234 65 Y HN 0.258 nan 8.280 nan 0.000 0.461 66 T N 3.919 118.554 114.554 0.135 0.000 2.867 66 T HA 0.492 4.842 4.350 0.000 0.000 0.282 66 T C -0.093 174.561 174.700 -0.075 0.000 1.000 66 T CA -0.619 61.380 62.100 -0.167 0.000 1.042 66 T CB 0.552 69.316 68.868 -0.173 0.000 0.973 66 T HN 0.358 nan 8.240 nan 0.000 0.465 67 I N 3.249 123.735 120.570 -0.139 0.000 2.396 67 I HA 0.139 4.309 4.170 0.000 0.000 0.289 67 I C 1.725 177.825 176.117 -0.028 0.000 1.056 67 I CA -0.193 61.074 61.300 -0.055 0.000 1.365 67 I CB 1.116 39.089 38.000 -0.045 0.000 1.407 67 I HN 0.829 nan 8.210 nan 0.000 0.509 68 T N 1.507 116.078 114.554 0.027 0.000 3.040 68 T HA 0.205 4.555 4.350 0.000 0.000 0.250 68 T C 0.329 175.034 174.700 0.009 0.000 1.058 68 T CA -0.091 62.024 62.100 0.025 0.000 0.988 68 T CB 0.214 69.116 68.868 0.056 0.000 0.993 68 T HN 0.458 nan 8.240 nan 0.000 0.519 69 K N 0.348 120.783 120.400 0.059 0.000 2.600 69 K HA 0.536 4.856 4.320 0.000 0.000 0.262 69 K C -2.355 174.345 176.600 0.166 0.000 0.935 69 K CA -0.514 55.796 56.287 0.037 0.000 0.866 69 K CB 1.847 34.240 32.500 -0.178 0.000 1.354 69 K HN -0.017 nan 8.250 nan 0.000 0.419 70 V N 3.138 123.111 119.914 0.099 0.000 2.531 70 V HA 0.664 4.784 4.120 0.000 0.000 0.301 70 V C 0.622 176.773 176.094 0.095 0.000 1.034 70 V CA -0.503 61.857 62.300 0.100 0.000 0.865 70 V CB 1.691 33.541 31.823 0.046 0.000 0.995 70 V HN 0.878 nan 8.190 nan 0.000 0.424 71 G N 2.444 111.320 108.800 0.127 0.000 2.554 71 G HA2 0.271 4.231 3.960 0.000 0.000 0.238 71 G HA3 0.271 4.231 3.960 0.000 0.000 0.238 71 G C 1.090 176.038 174.900 0.080 0.000 1.259 71 G CA 0.318 45.493 45.100 0.125 0.000 0.843 71 G HN 0.981 nan 8.290 nan 0.000 0.582 72 S N 0.148 115.899 115.700 0.086 0.000 2.500 72 S HA -0.052 4.418 4.470 0.000 0.000 0.239 72 S C 1.080 175.519 174.600 -0.268 0.000 0.989 72 S CA 0.832 58.995 58.200 -0.061 0.000 0.951 72 S CB -0.177 62.987 63.200 -0.059 0.000 0.759 72 S HN 0.459 nan 8.310 nan 0.000 0.523 73 F N 0.301 120.246 119.950 -0.009 0.000 2.729 73 F HA 0.581 5.108 4.527 0.001 0.000 0.315 73 F C 2.073 177.850 175.800 -0.038 0.000 1.102 73 F CA -0.230 57.758 58.000 -0.020 0.000 1.204 73 F CB 0.004 38.994 39.000 -0.016 0.000 1.052 73 F HN 0.198 nan 8.300 nan 0.000 0.551 74 A N 0.709 123.577 122.820 0.080 0.000 1.877 74 A HA -0.213 4.107 4.320 0.000 0.000 0.216 74 A C 1.893 179.481 177.584 0.007 0.000 1.186 74 A CA 2.212 54.263 52.037 0.024 0.000 0.620 74 A CB -0.807 18.202 19.000 0.016 0.000 0.822 74 A HN 0.445 nan 8.150 nan 0.000 0.443 75 N N 0.233 118.928 118.700 -0.009 0.000 2.120 75 N HA -0.158 4.582 4.740 0.000 0.000 0.188 75 N C 2.014 177.501 175.510 -0.039 0.000 1.024 75 N CA 1.687 54.721 53.050 -0.025 0.000 0.852 75 N CB -0.151 38.312 38.487 -0.040 0.000 1.003 75 N HN 0.638 nan 8.380 nan 0.000 0.424 76 S N 0.435 116.116 115.700 -0.031 0.000 2.406 76 S HA -0.010 4.461 4.470 0.000 0.000 0.228 76 S C 1.625 176.231 174.600 0.010 0.000 1.020 76 S CA 0.673 58.865 58.200 -0.013 0.000 0.965 76 S CB -0.193 63.013 63.200 0.010 0.000 0.798 76 S HN 0.263 nan 8.310 nan 0.000 0.488 77 N N 1.452 120.171 118.700 0.032 0.000 2.270 77 N HA 0.124 4.864 4.740 0.000 0.000 0.181 77 N C 1.713 177.201 175.510 -0.037 0.000 1.016 77 N CA 1.008 54.065 53.050 0.012 0.000 0.870 77 N CB -0.291 38.188 38.487 -0.014 0.000 0.979 77 N HN 0.418 nan 8.380 nan 0.000 0.431 78 L N 1.265 122.466 121.223 -0.037 0.000 2.044 78 L HA -0.128 4.213 4.340 0.000 0.000 0.205 78 L C 2.397 179.193 176.870 -0.123 0.000 1.075 78 L CA 1.019 55.834 54.840 -0.040 0.000 0.747 78 L CB -0.346 41.715 42.059 0.002 0.000 0.903 78 L HN 0.122 nan 8.230 nan 0.000 0.435 79 Q N -1.148 118.571 119.800 -0.134 0.000 2.181 79 Q HA -0.218 4.122 4.340 0.000 0.000 0.205 79 Q C 2.373 178.287 176.000 -0.143 0.000 0.980 79 Q CA 1.877 57.574 55.803 -0.176 0.000 0.862 79 Q CB -0.062 28.598 28.738 -0.131 0.000 0.905 79 Q HN 0.381 nan 8.270 nan 0.000 0.429 80 S N 0.254 115.896 115.700 -0.096 0.000 2.371 80 S HA 0.017 4.487 4.470 0.000 0.000 0.219 80 S C 1.551 176.098 174.600 -0.088 0.000 1.040 80 S CA 0.588 58.744 58.200 -0.074 0.000 0.958 80 S CB 0.253 63.432 63.200 -0.034 0.000 0.860 80 S HN 0.466 nan 8.310 nan 0.000 0.487 81 I N -2.442 118.051 120.570 -0.128 0.000 3.994 81 I HA 0.616 4.787 4.170 0.000 0.000 0.323 81 I C 0.523 176.475 176.117 -0.275 0.000 1.501 81 I CA -0.018 61.152 61.300 -0.216 0.000 1.112 81 I CB 0.346 38.137 38.000 -0.349 0.000 1.254 81 I HN 0.233 nan 8.210 nan 0.000 0.495 82 A N 1.683 124.423 122.820 -0.134 0.000 2.783 82 A HA -0.301 4.019 4.320 0.000 0.000 0.292 82 A C 0.254 177.813 177.584 -0.041 0.000 1.495 82 A CA 1.443 53.476 52.037 -0.007 0.000 0.787 82 A CB -2.949 16.114 19.000 0.104 0.000 1.017 82 A HN 0.889 nan 8.150 nan 0.000 0.516 83 H N -0.378 118.520 119.070 -0.286 0.000 2.458 83 H HA 0.708 5.264 4.556 -0.000 0.000 0.330 83 H C -0.099 175.184 175.328 -0.075 0.000 1.111 83 H CA 0.197 56.061 56.048 -0.306 0.000 1.245 83 H CB 1.198 30.632 29.762 -0.546 0.000 1.456 83 H HN 0.705 nan 8.280 nan 0.000 0.488 84 S N 2.724 118.297 115.700 -0.211 0.000 2.578 84 S HA 0.196 4.666 4.470 0.000 0.000 0.272 84 S C -1.439 173.058 174.600 -0.171 0.000 1.145 84 S CA -0.697 57.350 58.200 -0.255 0.000 0.835 84 S CB 1.816 64.978 63.200 -0.064 0.000 1.104 84 S HN 0.669 nan 8.310 nan 0.000 0.458 85 T N 3.662 118.101 114.554 -0.192 0.000 2.853 85 T HA 0.418 4.768 4.350 0.000 0.000 0.317 85 T C -0.332 174.236 174.700 -0.220 0.000 1.059 85 T CA -0.333 61.680 62.100 -0.145 0.000 0.954 85 T CB -0.002 68.775 68.868 -0.151 0.000 0.994 85 T HN 0.474 nan 8.240 nan 0.000 0.479 86 L N 4.766 125.881 121.223 -0.180 0.000 2.361 86 L HA 0.428 4.768 4.340 0.000 0.000 0.278 86 L C -0.065 176.533 176.870 -0.455 0.000 1.113 86 L CA -0.193 54.434 54.840 -0.355 0.000 0.849 86 L CB 0.300 42.209 42.059 -0.250 0.000 1.155 86 L HN 0.532 nan 8.230 nan 0.000 0.452 87 I N 4.002 124.156 120.570 -0.693 0.000 2.382 87 I HA 0.192 4.362 4.170 0.000 0.000 0.285 87 I C -0.503 175.253 176.117 -0.601 0.000 1.007 87 I CA -0.227 60.729 61.300 -0.572 0.000 1.142 87 I CB 1.170 38.687 38.000 -0.806 0.000 1.289 87 I HN 0.386 nan 8.210 nan 0.000 0.453 88 F N 6.247 126.110 119.950 -0.144 0.000 2.606 88 F HA 0.650 5.177 4.527 0.000 0.000 0.347 88 F C 0.753 176.418 175.800 -0.225 0.000 1.207 88 F CA -0.234 57.726 58.000 -0.067 0.000 1.306 88 F CB 0.182 39.175 39.000 -0.013 0.000 1.657 88 F HN 0.493 nan 8.300 nan 0.000 0.606 89 A N -0.149 122.505 122.820 -0.277 0.000 2.597 89 A HA 0.413 4.734 4.320 0.000 0.000 0.292 89 A C -1.189 176.280 177.584 -0.192 0.000 1.057 89 A CA -1.130 50.568 52.037 -0.564 0.000 0.674 89 A CB 0.851 19.736 19.000 -0.191 0.000 1.278 89 A HN 0.121 nan 8.150 nan 0.000 0.416 90 D N 1.104 121.418 120.400 -0.142 0.000 2.400 90 D HA 0.416 5.056 4.640 0.000 0.000 0.238 90 D C 0.752 177.045 176.300 -0.011 0.000 1.157 90 D CA 1.078 55.104 54.000 0.043 0.000 0.889 90 D CB 1.092 41.928 40.800 0.060 0.000 1.199 90 D HN 0.853 nan 8.370 nan 0.000 0.436 91 A N 2.649 125.322 122.820 -0.246 0.000 2.371 91 A HA 0.408 4.728 4.320 0.000 0.000 0.257 91 A C -1.975 175.428 177.584 -0.301 0.000 1.089 91 A CA -1.008 50.608 52.037 -0.702 0.000 0.794 91 A CB -0.075 18.269 19.000 -1.093 0.000 1.029 91 A HN 0.376 nan 8.150 nan 0.000 0.488 92 P HA 0.075 nan 4.420 nan 0.000 0.269 92 P C 0.828 178.063 177.300 -0.107 0.000 1.209 92 P CA 0.267 63.307 63.100 -0.100 0.000 0.776 92 P CB 0.567 32.240 31.700 -0.045 0.000 0.876 93 T N -2.315 112.200 114.554 -0.065 0.000 2.995 93 T HA -0.097 4.253 4.350 0.000 0.000 0.269 93 T C 0.566 175.238 174.700 -0.046 0.000 1.091 93 T CA 0.627 62.695 62.100 -0.055 0.000 1.128 93 T CB -0.525 68.323 68.868 -0.033 0.000 0.891 93 T HN 0.353 nan 8.240 nan 0.000 0.492 94 D N 1.258 121.636 120.400 -0.037 0.000 2.347 94 D HA 0.187 4.828 4.640 0.000 0.000 0.235 94 D C 1.132 177.416 176.300 -0.027 0.000 1.149 94 D CA -0.434 53.551 54.000 -0.025 0.000 0.850 94 D CB 0.897 41.689 40.800 -0.014 0.000 1.061 94 D HN -0.078 nan 8.370 nan 0.000 0.487 95 E N 2.528 122.713 120.200 -0.026 0.000 2.097 95 E HA -0.193 4.157 4.350 0.000 0.000 0.196 95 E C 0.823 177.424 176.600 0.001 0.000 1.000 95 E CA 1.114 57.502 56.400 -0.019 0.000 0.804 95 E CB 0.050 29.742 29.700 -0.013 0.000 0.740 95 E HN 0.605 nan 8.360 nan 0.000 0.454 96 D N 0.521 120.923 120.400 0.004 0.000 2.351 96 D HA -0.104 4.537 4.640 0.000 0.000 0.216 96 D C 0.891 177.201 176.300 0.015 0.000 0.968 96 D CA 0.701 54.708 54.000 0.013 0.000 0.899 96 D CB -0.052 40.753 40.800 0.009 0.000 0.907 96 D HN 0.153 nan 8.370 nan 0.000 0.514 97 D N -0.435 119.972 120.400 0.011 0.000 2.379 97 D HA 0.034 4.674 4.640 0.000 0.000 0.208 97 D C 0.199 176.524 176.300 0.042 0.000 1.065 97 D CA 0.037 54.049 54.000 0.020 0.000 0.848 97 D CB 0.962 41.768 40.800 0.011 0.000 0.949 97 D HN 0.012 nan 8.370 nan 0.000 0.509 98 V N 2.682 122.618 119.914 0.037 0.000 2.655 98 V HA -0.063 4.058 4.120 0.000 0.000 0.300 98 V C 0.792 176.965 176.094 0.132 0.000 1.044 98 V CA -0.202 62.147 62.300 0.081 0.000 1.095 98 V CB 1.125 32.965 31.823 0.028 0.000 0.952 98 V HN 0.038 nan 8.190 nan 0.000 0.485 99 I N 5.508 126.205 120.570 0.210 0.000 2.517 99 I HA 0.143 4.313 4.170 0.000 0.000 0.285 99 I C 1.455 177.639 176.117 0.112 0.000 1.106 99 I CA 0.267 61.634 61.300 0.112 0.000 1.402 99 I CB 0.466 38.490 38.000 0.039 0.000 1.399 99 I HN 0.650 nan 8.210 nan 0.000 0.535 100 R N 4.419 124.969 120.500 0.082 0.000 2.105 100 R HA -0.181 4.159 4.340 0.000 0.000 0.239 100 R C 1.282 177.669 176.300 0.145 0.000 1.135 100 R CA 1.777 57.963 56.100 0.144 0.000 0.967 100 R CB -0.260 30.095 30.300 0.091 0.000 0.861 100 R HN 0.809 nan 8.270 nan 0.000 0.442 101 N N -0.897 117.824 118.700 0.036 0.000 2.279 101 N HA 0.094 4.835 4.740 0.000 0.000 0.226 101 N C 0.102 175.559 175.510 -0.090 0.000 1.126 101 N CA -0.210 52.823 53.050 -0.029 0.000 0.846 101 N CB 0.782 39.173 38.487 -0.159 0.000 1.050 101 N HN 0.036 nan 8.380 nan 0.000 0.502 102 G N 0.316 109.082 108.800 -0.057 0.000 2.448 102 G HA2 0.460 4.421 3.960 0.000 0.000 0.285 102 G HA3 0.460 4.421 3.960 0.000 0.000 0.285 102 G C -0.787 174.023 174.900 -0.149 0.000 1.176 102 G CA -0.386 44.606 45.100 -0.181 0.000 0.852 102 G HN 0.116 nan 8.290 nan 0.000 0.530 103 V N 1.999 121.739 119.914 -0.291 0.000 2.447 103 V HA 0.235 4.355 4.120 0.000 0.000 0.292 103 V C -1.170 174.709 176.094 -0.357 0.000 1.021 103 V CA -0.804 61.389 62.300 -0.179 0.000 0.850 103 V CB 0.815 32.558 31.823 -0.133 0.000 1.005 103 V HN 0.663 nan 8.190 nan 0.000 0.426 104 Y N 5.333 125.541 120.300 -0.153 0.000 2.336 104 Y HA 0.616 5.166 4.550 -0.000 0.000 0.335 104 Y C 0.289 176.085 175.900 -0.173 0.000 1.046 104 Y CA -0.202 57.795 58.100 -0.172 0.000 1.198 104 Y CB 0.956 39.359 38.460 -0.095 0.000 1.182 104 Y HN 0.439 nan 8.280 nan 0.000 0.502 105 L N 2.336 123.467 121.223 -0.153 0.000 2.323 105 L HA 0.751 5.091 4.340 0.000 0.000 0.265 105 L C -0.193 176.806 176.870 0.215 0.000 1.012 105 L CA -0.863 53.932 54.840 -0.075 0.000 0.820 105 L CB 2.518 44.327 42.059 -0.417 0.000 1.334 105 L HN 0.503 nan 8.230 nan 0.000 0.427 106 T N 1.644 116.382 114.554 0.306 0.000 2.933 106 T HA 0.509 4.860 4.350 0.000 0.000 0.305 106 T C -2.796 172.069 174.700 0.275 0.000 1.092 106 T CA -1.490 60.792 62.100 0.303 0.000 1.008 106 T CB 2.166 71.102 68.868 0.113 0.000 1.102 106 T HN 0.356 nan 8.240 nan 0.000 0.469 107 P HA 0.136 nan 4.420 nan 0.000 0.271 107 P C -0.010 177.547 177.300 0.427 0.000 1.233 107 P CA 0.040 63.209 63.100 0.114 0.000 0.789 107 P CB 0.491 32.196 31.700 0.007 0.000 0.951 108 H N -1.817 117.418 119.070 0.275 0.000 2.547 108 H HA 0.073 4.629 4.556 0.001 0.000 0.274 108 H C 1.107 176.587 175.328 0.255 0.000 1.024 108 H CA -0.296 55.941 56.048 0.315 0.000 1.155 108 H CB 0.296 30.178 29.762 0.200 0.000 1.344 108 H HN 0.434 nan 8.280 nan 0.000 0.598 109 Q N 1.622 121.618 119.800 0.328 0.000 2.286 109 Q HA 0.134 4.475 4.340 0.000 0.000 0.257 109 Q C -0.760 175.255 176.000 0.025 0.000 0.941 109 Q CA -0.883 55.005 55.803 0.143 0.000 0.912 109 Q CB 0.754 29.547 28.738 0.092 0.000 1.192 109 Q HN 0.241 nan 8.270 nan 0.000 0.410 110 L N 7.002 128.093 121.223 -0.219 0.000 2.456 110 L HA 0.218 4.558 4.340 0.000 0.000 0.272 110 L C -1.839 174.895 176.870 -0.227 0.000 1.189 110 L CA -0.762 53.755 54.840 -0.538 0.000 0.846 110 L CB 0.101 41.914 42.059 -0.410 0.000 1.111 110 L HN 0.663 nan 8.230 nan 0.000 0.475 111 P HA 0.167 nan 4.420 nan 0.000 0.279 111 P C -1.351 175.932 177.300 -0.028 0.000 1.252 111 P CA -0.755 62.363 63.100 0.030 0.000 0.811 111 P CB 0.738 32.508 31.700 0.116 0.000 1.035 112 K N 1.971 122.377 120.400 0.009 0.000 2.284 112 K HA 0.439 4.759 4.320 0.000 0.000 0.287 112 K C -0.094 176.507 176.600 0.001 0.000 1.081 112 K CA -0.181 56.102 56.287 -0.006 0.000 0.910 112 K CB 0.138 32.637 32.500 -0.001 0.000 1.088 112 K HN 0.421 nan 8.250 nan 0.000 0.478 113 I N 2.746 123.311 120.570 -0.008 0.000 2.433 113 I HA 0.317 4.487 4.170 0.000 0.000 0.292 113 I C 0.175 176.291 176.117 -0.000 0.000 1.001 113 I CA -0.580 60.721 61.300 0.000 0.000 1.119 113 I CB 2.054 40.055 38.000 0.001 0.000 1.289 113 I HN 0.677 nan 8.210 nan 0.000 0.438 114 T N 2.519 117.075 114.554 0.004 0.000 2.787 114 T HA 0.565 4.915 4.350 0.000 0.000 0.297 114 T C -0.302 174.402 174.700 0.008 0.000 1.221 114 T CA -0.862 61.239 62.100 0.003 0.000 1.006 114 T CB 1.290 70.158 68.868 0.001 0.000 1.328 114 T HN 0.286 nan 8.240 nan 0.000 0.509 115 I N 1.882 122.456 120.570 0.007 0.000 2.662 115 I HA 0.363 4.533 4.170 0.000 0.000 0.285 115 I C 1.612 177.737 176.117 0.012 0.000 1.161 115 I CA 1.456 62.763 61.300 0.011 0.000 1.415 115 I CB 0.072 38.077 38.000 0.008 0.000 1.385 115 I HN 1.220 nan 8.210 nan 0.000 0.552 116 G N 3.667 112.477 108.800 0.016 0.000 2.238 116 G HA2 -0.214 3.747 3.960 0.000 0.000 0.217 116 G HA3 -0.214 3.747 3.960 0.000 0.000 0.217 116 G C 0.429 175.338 174.900 0.015 0.000 0.996 116 G CA -0.252 44.858 45.100 0.016 0.000 0.632 116 G HN 0.523 nan 8.290 nan 0.000 0.503 117 T N 2.644 117.206 114.554 0.014 0.000 2.928 117 T HA 0.468 4.818 4.350 0.000 0.000 0.305 117 T C 0.902 175.607 174.700 0.009 0.000 1.035 117 T CA 1.106 63.213 62.100 0.011 0.000 1.145 117 T CB 1.023 69.898 68.868 0.011 0.000 0.963 117 T HN 0.940 nan 8.240 nan 0.000 0.545 118 T N 0.667 115.222 114.554 0.003 0.000 2.929 118 T HA 0.703 5.054 4.350 0.000 0.000 0.284 118 T C -0.202 174.477 174.700 -0.035 0.000 1.014 118 T CA -0.951 61.145 62.100 -0.006 0.000 1.051 118 T CB 0.663 69.532 68.868 0.002 0.000 1.028 118 T HN 0.457 nan 8.240 nan 0.000 0.485 119 I N 2.394 122.918 120.570 -0.076 0.000 2.466 119 I HA 0.257 4.427 4.170 0.000 0.000 0.279 119 I C -0.759 175.209 176.117 -0.248 0.000 1.033 119 I CA -0.903 60.281 61.300 -0.192 0.000 1.123 119 I CB 1.257 39.092 38.000 -0.275 0.000 1.237 119 I HN 0.610 nan 8.210 nan 0.000 0.460 120 D N 6.340 126.635 120.400 -0.175 0.000 2.316 120 D HA 0.184 4.824 4.640 0.000 0.000 0.245 120 D C -0.687 175.523 176.300 -0.151 0.000 1.171 120 D CA 0.062 54.013 54.000 -0.082 0.000 0.856 120 D CB 0.999 41.792 40.800 -0.012 0.000 1.090 120 D HN 0.293 nan 8.370 nan 0.000 0.476 121 Y N 1.675 121.954 120.300 -0.035 0.000 2.425 121 Y HA 0.243 4.793 4.550 0.000 0.000 0.347 121 Y C 0.510 176.450 175.900 0.066 0.000 0.976 121 Y CA -0.575 57.536 58.100 0.019 0.000 1.190 121 Y CB 0.695 39.183 38.460 0.046 0.000 1.136 121 Y HN 0.124 nan 8.280 nan 0.000 0.517 122 L N 5.586 126.913 121.223 0.172 0.000 2.321 122 L HA 0.418 4.758 4.340 0.000 0.000 0.272 122 L C -0.326 176.644 176.870 0.166 0.000 1.050 122 L CA -0.539 54.392 54.840 0.152 0.000 0.893 122 L CB 0.032 42.165 42.059 0.124 0.000 1.272 122 L HN 0.411 nan 8.230 nan 0.000 0.435 123 V N 0.000 120.003 119.914 0.148 0.000 2.409 123 V HA 0.000 4.120 4.120 0.000 0.000 0.244 123 V CA 0.000 62.373 62.300 0.121 0.000 1.235 123 V CB 0.000 31.889 31.823 0.110 0.000 1.184 123 V HN 0.000 nan 8.190 nan 0.000 0.556