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 1sn5_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKILDA VKGTPAGSVA LKVSQKTADG GWTQIATGVT DATGEIHNLI DATA SEQUENCE TEQQFPAGVY RVEFDTKAYW TNQGSTPFHE VAEVVFDAHP EGHRHYTLAL DATA SEQUENCE LLSPFSYTTT AVVSSVHE 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 0.000 175.029 174.990 0.065 0.000 1.270 10 C CA 0.000 59.011 59.018 -0.011 0.000 1.963 10 C CB 0.000 27.711 27.740 -0.048 0.000 2.134 11 P HA 0.039 nan 4.420 nan 0.000 0.225 11 P C -0.043 177.253 177.300 -0.008 0.000 1.156 11 P CA 0.772 63.980 63.100 0.180 0.000 0.787 11 P CB 0.553 32.341 31.700 0.148 0.000 0.802 12 L N -0.201 120.903 121.223 -0.198 0.000 2.446 12 L HA 0.477 4.818 4.340 0.001 0.000 0.268 12 L C -0.833 175.981 176.870 -0.093 0.000 0.975 12 L CA -0.717 53.993 54.840 -0.216 0.000 0.848 12 L CB 1.322 43.055 42.059 -0.543 0.000 1.225 12 L HN -0.242 nan 8.230 nan 0.000 0.410 13 M N 4.605 124.197 119.600 -0.014 0.000 2.662 13 M HA 0.801 5.282 4.480 0.001 0.000 0.310 13 M C -0.715 175.605 176.300 0.033 0.000 1.204 13 M CA -1.023 54.281 55.300 0.008 0.000 0.891 13 M CB 2.451 35.055 32.600 0.007 0.000 1.732 13 M HN 0.400 nan 8.290 nan 0.000 0.467 14 V N -0.456 119.489 119.914 0.051 0.000 3.001 14 V HA 0.899 5.020 4.120 0.001 0.000 0.314 14 V C -1.339 174.774 176.094 0.033 0.000 1.099 14 V CA -0.767 61.575 62.300 0.071 0.000 0.989 14 V CB 2.113 34.036 31.823 0.167 0.000 1.040 14 V HN 0.843 nan 8.190 nan 0.000 0.434 15 K N 2.790 123.186 120.400 -0.007 0.000 2.716 15 K HA 0.638 4.958 4.320 0.001 0.000 0.249 15 K C -1.583 174.962 176.600 -0.091 0.000 1.004 15 K CA -0.335 55.933 56.287 -0.032 0.000 0.968 15 K CB 0.953 33.440 32.500 -0.022 0.000 1.214 15 K HN 0.854 nan 8.250 nan 0.000 0.476 16 I N 5.864 126.363 120.570 -0.118 0.000 2.354 16 I HA 0.417 4.587 4.170 0.001 0.000 0.292 16 I C -0.413 175.606 176.117 -0.163 0.000 0.989 16 I CA -1.003 60.177 61.300 -0.201 0.000 1.188 16 I CB 1.085 38.917 38.000 -0.280 0.000 1.342 16 I HN 0.353 nan 8.210 nan 0.000 0.457 17 L N 4.893 126.032 121.223 -0.140 0.000 2.346 17 L HA 0.480 4.821 4.340 0.001 0.000 0.274 17 L C -0.413 176.424 176.870 -0.055 0.000 1.007 17 L CA -0.747 54.046 54.840 -0.078 0.000 0.818 17 L CB 1.921 43.963 42.059 -0.028 0.000 1.284 17 L HN 0.517 nan 8.230 nan 0.000 0.424 18 D N 1.729 122.126 120.400 -0.005 0.000 2.359 18 D HA 0.310 4.951 4.640 0.001 0.000 0.230 18 D C 0.500 176.904 176.300 0.173 0.000 1.118 18 D CA -0.251 53.815 54.000 0.110 0.000 0.844 18 D CB 2.160 43.042 40.800 0.137 0.000 1.059 18 D HN 0.640 nan 8.370 nan 0.000 0.493 19 A N 3.368 126.328 122.820 0.233 0.000 2.206 19 A HA 0.037 4.358 4.320 0.001 0.000 0.211 19 A C 1.789 179.481 177.584 0.179 0.000 1.158 19 A CA 0.391 52.532 52.037 0.174 0.000 0.761 19 A CB 0.198 19.291 19.000 0.155 0.000 0.801 19 A HN 0.484 nan 8.150 nan 0.000 0.473 20 V N -0.563 119.509 119.914 0.264 0.000 2.436 20 V HA -0.063 4.058 4.120 0.001 0.000 0.240 20 V C 2.187 178.378 176.094 0.163 0.000 1.040 20 V CA 1.839 64.267 62.300 0.214 0.000 1.052 20 V CB -0.394 31.607 31.823 0.298 0.000 0.707 20 V HN 0.448 nan 8.190 nan 0.000 0.469 21 K N 0.047 120.555 120.400 0.179 0.000 2.361 21 K HA 0.227 4.548 4.320 0.001 0.000 0.196 21 K C 1.239 177.891 176.600 0.088 0.000 1.039 21 K CA 0.675 57.034 56.287 0.121 0.000 1.001 21 K CB 0.183 32.755 32.500 0.120 0.000 0.795 21 K HN 0.548 nan 8.250 nan 0.000 0.495 22 G N 2.415 111.269 108.800 0.090 0.000 2.256 22 G HA2 -0.259 3.702 3.960 0.001 0.000 0.272 22 G HA3 -0.259 3.702 3.960 0.001 0.000 0.272 22 G C 0.023 174.952 174.900 0.048 0.000 1.076 22 G CA 0.664 45.802 45.100 0.062 0.000 0.882 22 G HN 0.410 nan 8.290 nan 0.000 0.497 23 T N -3.367 111.218 114.554 0.051 0.000 2.865 23 T HA 0.798 5.148 4.350 0.001 0.000 0.294 23 T C -3.162 171.549 174.700 0.018 0.000 1.119 23 T CA -1.717 60.402 62.100 0.033 0.000 1.007 23 T CB 3.120 72.010 68.868 0.037 0.000 1.225 23 T HN -0.004 nan 8.240 nan 0.000 0.515 24 P HA 0.420 nan 4.420 nan 0.000 0.270 24 P C -0.895 176.377 177.300 -0.046 0.000 1.223 24 P CA -0.415 62.666 63.100 -0.032 0.000 0.785 24 P CB 0.155 31.838 31.700 -0.028 0.000 0.923 25 A N 2.482 125.221 122.820 -0.134 0.000 2.343 25 A HA 0.541 4.862 4.320 0.001 0.000 0.305 25 A C 0.802 178.295 177.584 -0.152 0.000 1.308 25 A CA -0.111 51.779 52.037 -0.246 0.000 0.949 25 A CB -0.796 17.800 19.000 -0.673 0.000 1.148 25 A HN 0.587 nan 8.150 nan 0.000 0.545 26 G N 0.508 109.311 108.800 0.005 0.000 2.476 26 G HA2 0.450 4.411 3.960 0.001 0.000 0.269 26 G HA3 0.450 4.411 3.960 0.001 0.000 0.269 26 G C 0.545 175.478 174.900 0.055 0.000 1.195 26 G CA 0.281 45.389 45.100 0.012 0.000 0.843 26 G HN 1.419 nan 8.290 nan 0.000 0.545 27 S N -1.679 114.028 115.700 0.012 0.000 3.635 27 S HA -0.189 4.282 4.470 0.001 0.000 0.328 27 S C 0.412 175.035 174.600 0.039 0.000 1.135 27 S CA 0.544 58.758 58.200 0.023 0.000 0.942 27 S CB -1.566 61.654 63.200 0.033 0.000 0.930 27 S HN 0.761 nan 8.310 nan 0.000 0.512 28 V N 1.476 121.383 119.914 -0.013 0.000 2.461 28 V HA 0.607 4.728 4.120 0.001 0.000 0.275 28 V C 0.757 176.848 176.094 -0.005 0.000 1.047 28 V CA 0.015 62.297 62.300 -0.031 0.000 0.955 28 V CB 1.120 32.852 31.823 -0.151 0.000 0.988 28 V HN 0.627 nan 8.190 nan 0.000 0.471 29 A N 6.608 129.428 122.820 0.000 0.000 2.363 29 A HA 0.789 5.109 4.320 0.001 0.000 0.270 29 A C -0.513 177.035 177.584 -0.059 0.000 1.121 29 A CA -0.253 51.768 52.037 -0.026 0.000 0.800 29 A CB 0.398 19.385 19.000 -0.023 0.000 1.052 29 A HN 1.066 nan 8.150 nan 0.000 0.493 30 L N 0.013 121.162 121.223 -0.123 0.000 2.409 30 L HA 0.943 5.284 4.340 0.001 0.000 0.255 30 L C -0.634 176.100 176.870 -0.227 0.000 1.027 30 L CA -0.889 53.790 54.840 -0.268 0.000 0.834 30 L CB 1.934 43.693 42.059 -0.500 0.000 1.426 30 L HN 0.779 nan 8.230 nan 0.000 0.411 31 K N 0.493 120.727 120.400 -0.277 0.000 2.498 31 K HA 0.843 5.164 4.320 0.001 0.000 0.254 31 K C -1.943 174.544 176.600 -0.189 0.000 0.933 31 K CA -0.869 55.309 56.287 -0.182 0.000 0.806 31 K CB 2.525 34.947 32.500 -0.131 0.000 1.301 31 K HN 0.491 nan 8.250 nan 0.000 0.432 32 V N 2.021 121.875 119.914 -0.100 0.000 2.448 32 V HA 0.434 4.555 4.120 0.001 0.000 0.295 32 V C -0.703 175.420 176.094 0.048 0.000 1.025 32 V CA -0.563 61.721 62.300 -0.027 0.000 0.859 32 V CB 1.572 33.402 31.823 0.010 0.000 0.988 32 V HN 0.896 nan 8.190 nan 0.000 0.431 33 S N 3.514 119.263 115.700 0.082 0.000 2.566 33 S HA 0.592 5.062 4.470 0.001 0.000 0.298 33 S C -0.849 173.908 174.600 0.262 0.000 1.083 33 S CA -0.635 57.659 58.200 0.158 0.000 0.978 33 S CB 2.069 65.338 63.200 0.115 0.000 1.073 33 S HN 0.777 nan 8.310 nan 0.000 0.491 34 Q N 1.514 121.418 119.800 0.172 0.000 2.333 34 Q HA 0.369 4.710 4.340 0.001 0.000 0.267 34 Q C -0.998 174.908 176.000 -0.157 0.000 1.012 34 Q CA -0.673 55.039 55.803 -0.151 0.000 0.824 34 Q CB 1.226 29.772 28.738 -0.321 0.000 1.290 34 Q HN 0.536 nan 8.270 nan 0.000 0.449 35 K N 1.962 122.062 120.400 -0.500 0.000 2.412 35 K HA 0.089 4.409 4.320 0.001 0.000 0.281 35 K C -0.184 176.097 176.600 -0.532 0.000 1.027 35 K CA 0.164 55.894 56.287 -0.928 0.000 0.989 35 K CB 0.575 32.441 32.500 -1.055 0.000 0.935 35 K HN 0.713 nan 8.250 nan 0.000 0.475 36 T N 0.473 114.754 114.554 -0.455 0.000 2.897 36 T HA 0.366 4.716 4.350 0.001 0.000 0.278 36 T C 1.321 175.866 174.700 -0.257 0.000 0.981 36 T CA -0.327 61.604 62.100 -0.281 0.000 0.973 36 T CB 1.535 70.284 68.868 -0.199 0.000 1.092 36 T HN 0.530 nan 8.240 nan 0.000 0.543 37 A N 0.935 123.647 122.820 -0.179 0.000 1.940 37 A HA -0.086 4.234 4.320 0.001 0.000 0.219 37 A C 1.751 179.249 177.584 -0.143 0.000 1.176 37 A CA 1.891 53.840 52.037 -0.147 0.000 0.631 37 A CB -1.206 17.730 19.000 -0.106 0.000 0.814 37 A HN 0.976 nan 8.150 nan 0.000 0.446 38 D N -2.402 117.914 120.400 -0.140 0.000 2.349 38 D HA 0.303 4.943 4.640 0.001 0.000 0.224 38 D C 1.148 177.355 176.300 -0.155 0.000 1.029 38 D CA 0.904 54.830 54.000 -0.122 0.000 0.879 38 D CB -0.525 40.219 40.800 -0.093 0.000 0.906 38 D HN 0.768 nan 8.370 nan 0.000 0.528 39 G N -1.089 107.573 108.800 -0.230 0.000 2.175 39 G HA2 -0.168 3.792 3.960 0.001 0.000 0.244 39 G HA3 -0.168 3.792 3.960 0.001 0.000 0.244 39 G C 0.659 175.317 174.900 -0.404 0.000 0.982 39 G CA 0.016 44.937 45.100 -0.298 0.000 0.641 39 G HN 0.800 nan 8.290 nan 0.000 0.527 40 G N -1.266 107.330 108.800 -0.339 0.000 2.563 40 G HA2 0.492 4.453 3.960 0.001 0.000 0.283 40 G HA3 0.492 4.453 3.960 0.001 0.000 0.283 40 G C -0.464 174.121 174.900 -0.526 0.000 1.309 40 G CA -0.651 44.269 45.100 -0.299 0.000 1.022 40 G HN 0.357 nan 8.290 nan 0.000 0.501 41 W N -1.399 119.866 121.300 -0.058 0.000 2.632 41 W HA 0.553 5.213 4.660 0.001 0.000 0.328 41 W C 0.024 176.507 176.519 -0.060 0.000 1.044 41 W CA -0.566 56.738 57.345 -0.070 0.000 1.225 41 W CB 2.425 31.850 29.460 -0.057 0.000 1.396 41 W HN 0.499 nan 8.180 nan 0.000 0.499 42 T N 3.161 117.812 114.554 0.162 0.000 2.812 42 T HA 0.213 4.564 4.350 0.001 0.000 0.282 42 T C -0.694 174.067 174.700 0.103 0.000 0.990 42 T CA -0.567 61.587 62.100 0.090 0.000 0.960 42 T CB 0.959 69.839 68.868 0.021 0.000 0.948 42 T HN 0.479 nan 8.240 nan 0.000 0.438 43 Q N 4.623 124.469 119.800 0.076 0.000 2.296 43 Q HA 0.325 4.665 4.340 0.001 0.000 0.262 43 Q C 0.886 176.917 176.000 0.052 0.000 0.981 43 Q CA -0.142 55.694 55.803 0.056 0.000 0.905 43 Q CB 0.432 29.185 28.738 0.026 0.000 1.186 43 Q HN 0.871 nan 8.270 nan 0.000 0.399 44 I N 0.502 121.113 120.570 0.067 0.000 4.181 44 I HA 0.620 4.791 4.170 0.001 0.000 0.331 44 I C 0.001 176.145 176.117 0.044 0.000 1.312 44 I CA -0.341 61.002 61.300 0.071 0.000 1.146 44 I CB 0.860 38.935 38.000 0.125 0.000 1.074 44 I HN 0.429 nan 8.210 nan 0.000 0.402 45 A N 1.061 123.894 122.820 0.021 0.000 2.599 45 A HA 0.692 5.012 4.320 0.001 0.000 0.294 45 A C -0.368 177.196 177.584 -0.033 0.000 1.055 45 A CA 0.061 52.094 52.037 -0.006 0.000 0.683 45 A CB 0.918 19.910 19.000 -0.014 0.000 1.278 45 A HN 0.312 nan 8.150 nan 0.000 0.412 46 T N -1.249 113.281 114.554 -0.040 0.000 2.887 46 T HA 0.994 5.344 4.350 0.001 0.000 0.292 46 T C 0.073 174.739 174.700 -0.057 0.000 1.087 46 T CA -0.235 61.829 62.100 -0.059 0.000 1.009 46 T CB 1.753 70.592 68.868 -0.048 0.000 1.203 46 T HN 2.497 nan 8.240 nan 0.000 0.518 47 G N -0.676 108.083 108.800 -0.067 0.000 2.349 47 G HA2 0.540 4.501 3.960 0.001 0.000 0.294 47 G HA3 0.540 4.501 3.960 0.001 0.000 0.294 47 G C -2.129 172.737 174.900 -0.057 0.000 1.380 47 G CA -0.466 44.599 45.100 -0.057 0.000 0.811 47 G HN 1.101 nan 8.290 nan 0.000 0.519 48 V N 0.682 120.567 119.914 -0.048 0.000 2.686 48 V HA 0.631 4.751 4.120 0.001 0.000 0.306 48 V C 0.547 176.613 176.094 -0.046 0.000 1.065 48 V CA -0.330 61.945 62.300 -0.040 0.000 0.894 48 V CB 1.736 33.539 31.823 -0.033 0.000 1.004 48 V HN 1.310 nan 8.190 nan 0.000 0.424 49 T N 0.480 115.011 114.554 -0.039 0.000 2.926 49 T HA 0.353 4.704 4.350 0.001 0.000 0.307 49 T C -0.103 174.557 174.700 -0.067 0.000 1.059 49 T CA -0.548 61.520 62.100 -0.053 0.000 1.122 49 T CB 0.789 69.626 68.868 -0.052 0.000 0.972 49 T HN 0.829 nan 8.240 nan 0.000 0.545 50 D N 1.185 121.527 120.400 -0.097 0.000 2.478 50 D HA 0.432 5.072 4.640 0.001 0.000 0.269 50 D C 1.489 177.749 176.300 -0.067 0.000 1.232 50 D CA -0.465 53.475 54.000 -0.100 0.000 1.059 50 D CB 0.002 40.700 40.800 -0.169 0.000 1.104 50 D HN 0.570 nan 8.370 nan 0.000 0.566 51 A N -0.919 121.869 122.820 -0.053 0.000 2.125 51 A HA -0.070 4.251 4.320 0.001 0.000 0.219 51 A C 1.850 179.419 177.584 -0.026 0.000 1.156 51 A CA 1.945 53.964 52.037 -0.030 0.000 0.671 51 A CB -1.270 17.718 19.000 -0.021 0.000 0.794 51 A HN 0.714 nan 8.150 nan 0.000 0.459 52 T N -4.418 110.116 114.554 -0.033 0.000 3.107 52 T HA 0.389 4.739 4.350 0.001 0.000 0.249 52 T C 1.270 175.956 174.700 -0.023 0.000 1.096 52 T CA 0.991 63.081 62.100 -0.016 0.000 1.012 52 T CB -0.247 68.627 68.868 0.009 0.000 0.977 52 T HN 1.649 nan 8.240 nan 0.000 0.527 53 G N 0.854 109.627 108.800 -0.044 0.000 2.160 53 G HA2 -0.211 3.749 3.960 0.001 0.000 0.251 53 G HA3 -0.211 3.749 3.960 0.001 0.000 0.251 53 G C -0.331 174.547 174.900 -0.036 0.000 1.008 53 G CA 0.286 45.350 45.100 -0.060 0.000 0.724 53 G HN 0.685 nan 8.290 nan 0.000 0.514 54 E N -1.180 119.004 120.200 -0.027 0.000 2.339 54 E HA 0.780 5.131 4.350 0.001 0.000 0.262 54 E C -0.224 176.356 176.600 -0.033 0.000 0.934 54 E CA -1.115 55.294 56.400 0.015 0.000 0.802 54 E CB 1.910 31.677 29.700 0.110 0.000 1.275 54 E HN 0.200 nan 8.360 nan 0.000 0.427 55 I N 1.584 122.175 120.570 0.034 0.000 2.468 55 I HA 0.243 4.414 4.170 0.001 0.000 0.285 55 I C -0.653 175.540 176.117 0.127 0.000 1.039 55 I CA -0.508 60.790 61.300 -0.005 0.000 1.074 55 I CB 1.273 39.267 38.000 -0.010 0.000 1.228 55 I HN 0.409 nan 8.210 nan 0.000 0.436 56 H N 5.869 124.922 119.070 -0.029 0.000 2.511 56 H HA 0.280 4.836 4.556 0.001 0.000 0.346 56 H C 0.118 175.426 175.328 -0.033 0.000 1.128 56 H CA -0.785 55.244 56.048 -0.031 0.000 1.342 56 H CB 0.778 30.524 29.762 -0.026 0.000 1.470 56 H HN 0.520 nan 8.280 nan 0.000 0.546 57 N N 1.700 120.451 118.700 0.085 0.000 2.725 57 N HA -0.210 4.531 4.740 0.001 0.000 0.251 57 N C 0.821 176.334 175.510 0.005 0.000 1.031 57 N CA 0.145 53.211 53.050 0.028 0.000 0.720 57 N CB -0.530 37.977 38.487 0.033 0.000 0.930 57 N HN 0.449 nan 8.380 nan 0.000 0.543 58 L N 0.498 121.713 121.223 -0.013 0.000 1.994 58 L HA 0.095 4.435 4.340 0.001 0.000 0.208 58 L C 1.260 178.101 176.870 -0.050 0.000 1.071 58 L CA 1.862 56.679 54.840 -0.039 0.000 0.745 58 L CB 0.019 42.039 42.059 -0.065 0.000 0.892 58 L HN 0.468 nan 8.230 nan 0.000 0.431 59 I N -5.626 114.900 120.570 -0.073 0.000 3.195 59 I HA 0.491 4.662 4.170 0.001 0.000 0.313 59 I C -0.309 175.783 176.117 -0.040 0.000 1.237 59 I CA -0.508 60.758 61.300 -0.058 0.000 0.963 59 I CB 1.688 39.630 38.000 -0.096 0.000 1.278 59 I HN -0.006 nan 8.210 nan 0.000 0.460 60 T N -2.053 112.505 114.554 0.007 0.000 2.936 60 T HA 0.421 4.771 4.350 0.001 0.000 0.282 60 T C 0.643 175.393 174.700 0.083 0.000 1.003 60 T CA -0.423 61.699 62.100 0.038 0.000 1.005 60 T CB 1.856 70.752 68.868 0.046 0.000 1.097 60 T HN 0.772 nan 8.240 nan 0.000 0.532 61 E N -0.028 120.238 120.200 0.110 0.000 2.085 61 E HA -0.202 4.148 4.350 0.001 0.000 0.194 61 E C 2.261 178.960 176.600 0.165 0.000 0.994 61 E CA 1.181 57.679 56.400 0.163 0.000 0.801 61 E CB -0.036 29.747 29.700 0.138 0.000 0.743 61 E HN 0.535 nan 8.360 nan 0.000 0.453 62 Q N 0.360 120.231 119.800 0.118 0.000 2.170 62 Q HA -0.165 4.175 4.340 0.001 0.000 0.203 62 Q C 1.737 177.814 176.000 0.127 0.000 0.976 62 Q CA 1.220 57.085 55.803 0.103 0.000 0.858 62 Q CB -0.057 28.726 28.738 0.074 0.000 0.907 62 Q HN 0.433 nan 8.270 nan 0.000 0.433 63 Q N -1.332 118.557 119.800 0.147 0.000 2.444 63 Q HA 0.001 4.341 4.340 0.001 0.000 0.206 63 Q C -0.294 175.895 176.000 0.315 0.000 0.948 63 Q CA -0.050 55.859 55.803 0.178 0.000 0.946 63 Q CB 0.321 29.139 28.738 0.133 0.000 1.027 63 Q HN 0.060 nan 8.270 nan 0.000 0.513 64 F N 1.969 121.962 119.950 0.071 0.000 2.542 64 F HA 0.335 4.862 4.527 0.001 0.000 0.323 64 F C -2.414 173.441 175.800 0.092 0.000 1.411 64 F CA -3.096 54.929 58.000 0.043 0.000 1.124 64 F CB 0.823 39.788 39.000 -0.058 0.000 1.331 64 F HN -0.096 nan 8.300 nan 0.000 0.560 65 P HA 0.240 nan 4.420 nan 0.000 0.274 65 P C -0.332 176.916 177.300 -0.087 0.000 1.246 65 P CA -0.281 62.818 63.100 -0.000 0.000 0.795 65 P CB 0.968 32.688 31.700 0.033 0.000 1.006 66 A N 0.744 123.517 122.820 -0.078 0.000 2.555 66 A HA 0.479 4.799 4.320 0.001 0.000 0.233 66 A C 0.819 178.366 177.584 -0.063 0.000 1.060 66 A CA 1.155 53.150 52.037 -0.070 0.000 0.759 66 A CB -1.123 17.889 19.000 0.021 0.000 0.995 66 A HN 0.911 nan 8.150 nan 0.000 0.506 67 G N -0.844 107.902 108.800 -0.089 0.000 2.341 67 G HA2 0.453 4.414 3.960 0.001 0.000 0.293 67 G HA3 0.453 4.414 3.960 0.001 0.000 0.293 67 G C -1.272 173.456 174.900 -0.286 0.000 1.298 67 G CA -0.238 44.738 45.100 -0.207 0.000 0.868 67 G HN 1.244 nan 8.290 nan 0.000 0.540 68 V N 0.755 120.440 119.914 -0.382 0.000 2.432 68 V HA 0.594 4.715 4.120 0.001 0.000 0.275 68 V C -0.690 175.142 176.094 -0.438 0.000 1.043 68 V CA -0.198 61.917 62.300 -0.308 0.000 0.925 68 V CB 0.519 32.237 31.823 -0.175 0.000 0.985 68 V HN 0.558 nan 8.190 nan 0.000 0.466 69 Y N 3.483 123.589 120.300 -0.323 0.000 2.485 69 Y HA 0.687 5.238 4.550 0.001 0.000 0.345 69 Y C 0.288 176.112 175.900 -0.127 0.000 0.998 69 Y CA -0.920 57.054 58.100 -0.210 0.000 1.059 69 Y CB 1.713 39.902 38.460 -0.451 0.000 1.234 69 Y HN 0.399 nan 8.280 nan 0.000 0.461 70 R N 2.222 122.771 120.500 0.082 0.000 2.451 70 R HA 0.625 4.966 4.340 0.001 0.000 0.307 70 R C -2.282 173.973 176.300 -0.076 0.000 0.965 70 R CA -0.575 55.439 56.100 -0.142 0.000 0.865 70 R CB 1.403 31.247 30.300 -0.761 0.000 1.174 70 R HN 0.606 nan 8.270 nan 0.000 0.455 71 V N 4.198 124.108 119.914 -0.007 0.000 2.370 71 V HA 0.340 4.460 4.120 0.001 0.000 0.283 71 V C -0.005 175.917 176.094 -0.286 0.000 1.023 71 V CA -0.680 61.522 62.300 -0.164 0.000 0.857 71 V CB 1.525 33.278 31.823 -0.117 0.000 0.985 71 V HN 0.699 nan 8.190 nan 0.000 0.443 72 E N 4.090 124.044 120.200 -0.410 0.000 2.158 72 E HA 0.582 4.933 4.350 0.001 0.000 0.271 72 E C -1.699 174.644 176.600 -0.427 0.000 0.911 72 E CA -0.557 55.668 56.400 -0.292 0.000 0.767 72 E CB 1.142 30.717 29.700 -0.209 0.000 1.120 72 E HN 0.509 nan 8.360 nan 0.000 0.405 73 F N 2.510 122.373 119.950 -0.144 0.000 2.458 73 F HA 0.202 4.729 4.527 0.001 0.000 0.336 73 F C 0.441 176.164 175.800 -0.127 0.000 1.114 73 F CA -1.018 56.889 58.000 -0.154 0.000 0.987 73 F CB 1.381 40.247 39.000 -0.223 0.000 1.130 73 F HN 0.384 nan 8.300 nan 0.000 0.458 74 D N 1.936 122.372 120.400 0.059 0.000 2.619 74 D HA 0.034 4.675 4.640 0.001 0.000 0.224 74 D C 1.387 177.724 176.300 0.062 0.000 1.133 74 D CA 0.094 54.120 54.000 0.042 0.000 1.017 74 D CB 0.207 41.018 40.800 0.019 0.000 1.077 74 D HN 0.650 nan 8.370 nan 0.000 0.503 75 T N -0.880 113.716 114.554 0.069 0.000 2.951 75 T HA -0.132 4.219 4.350 0.001 0.000 0.268 75 T C 1.777 176.620 174.700 0.239 0.000 1.073 75 T CA 0.645 62.798 62.100 0.087 0.000 1.134 75 T CB 0.079 69.013 68.868 0.110 0.000 0.884 75 T HN 0.242 nan 8.240 nan 0.000 0.479 76 K N 1.503 122.030 120.400 0.213 0.000 2.057 76 K HA 0.039 4.359 4.320 0.001 0.000 0.207 76 K C 2.588 179.299 176.600 0.186 0.000 1.049 76 K CA 1.198 57.622 56.287 0.227 0.000 0.931 76 K CB -0.571 32.008 32.500 0.131 0.000 0.714 76 K HN 0.400 nan 8.250 nan 0.000 0.440 77 A N 0.271 123.162 122.820 0.118 0.000 1.930 77 A HA -0.175 4.146 4.320 0.001 0.000 0.217 77 A C 2.016 179.635 177.584 0.059 0.000 1.175 77 A CA 1.250 53.333 52.037 0.077 0.000 0.627 77 A CB -0.847 18.182 19.000 0.049 0.000 0.815 77 A HN 0.566 nan 8.150 nan 0.000 0.443 78 Y N -0.815 119.429 120.300 -0.093 0.000 2.081 78 Y HA -0.303 4.247 4.550 0.001 0.000 0.280 78 Y C 2.150 177.914 175.900 -0.226 0.000 1.163 78 Y CA 2.120 60.073 58.100 -0.245 0.000 1.135 78 Y CB -0.577 37.609 38.460 -0.457 0.000 0.970 78 Y HN 0.467 nan 8.280 nan 0.000 0.498 79 W N -0.256 121.094 121.300 0.083 0.000 2.388 79 W HA -0.157 4.503 4.660 0.001 0.000 0.294 79 W C 2.531 179.030 176.519 -0.033 0.000 1.212 79 W CA 1.488 58.838 57.345 0.010 0.000 1.271 79 W CB -0.698 28.844 29.460 0.136 0.000 1.126 79 W HN -0.079 nan 8.180 nan 0.000 0.535 80 T N 0.016 114.697 114.554 0.211 0.000 2.684 80 T HA -0.282 4.068 4.350 0.001 0.000 0.267 80 T C 1.595 176.319 174.700 0.040 0.000 1.036 80 T CA 1.606 63.777 62.100 0.118 0.000 1.148 80 T CB -0.645 68.278 68.868 0.092 0.000 0.863 80 T HN 0.260 nan 8.240 nan 0.000 0.436 81 N N 0.496 119.178 118.700 -0.030 0.000 2.364 81 N HA -0.123 4.617 4.740 0.001 0.000 0.183 81 N C 1.538 176.980 175.510 -0.113 0.000 1.022 81 N CA 0.732 53.733 53.050 -0.082 0.000 0.883 81 N CB 0.035 38.448 38.487 -0.123 0.000 0.965 81 N HN 0.332 nan 8.380 nan 0.000 0.438 82 Q N -0.266 119.450 119.800 -0.139 0.000 2.451 82 Q HA 0.065 4.405 4.340 0.001 0.000 0.206 82 Q C 0.894 176.911 176.000 0.028 0.000 0.947 82 Q CA 0.670 56.416 55.803 -0.094 0.000 0.937 82 Q CB 0.117 28.802 28.738 -0.089 0.000 1.025 82 Q HN 0.555 nan 8.270 nan 0.000 0.511 83 G N 1.020 109.848 108.800 0.047 0.000 2.136 83 G HA2 -0.243 3.718 3.960 0.001 0.000 0.242 83 G HA3 -0.243 3.718 3.960 0.001 0.000 0.242 83 G C 0.200 175.154 174.900 0.091 0.000 0.989 83 G CA 0.605 45.740 45.100 0.058 0.000 0.682 83 G HN 0.352 nan 8.290 nan 0.000 0.522 84 S N -1.243 114.548 115.700 0.152 0.000 2.747 84 S HA 0.809 5.280 4.470 0.001 0.000 0.300 84 S C 0.252 174.942 174.600 0.148 0.000 1.121 84 S CA 0.434 58.725 58.200 0.152 0.000 0.995 84 S CB 1.489 64.823 63.200 0.223 0.000 1.113 84 S HN 0.452 nan 8.310 nan 0.000 0.547 85 T N 4.288 118.911 114.554 0.115 0.000 2.821 85 T HA 0.525 4.876 4.350 0.001 0.000 0.307 85 T C -2.591 172.236 174.700 0.213 0.000 1.034 85 T CA -0.899 61.296 62.100 0.158 0.000 0.953 85 T CB 1.371 70.328 68.868 0.148 0.000 0.968 85 T HN 0.478 nan 8.240 nan 0.000 0.462 86 P HA 0.368 nan 4.420 nan 0.000 0.285 86 P C 0.286 177.499 177.300 -0.145 0.000 1.269 86 P CA -0.785 62.338 63.100 0.037 0.000 0.844 86 P CB 1.423 33.244 31.700 0.201 0.000 1.094 87 F N 1.743 121.220 119.950 -0.789 0.000 2.164 87 F HA 0.104 4.632 4.527 0.001 0.000 0.287 87 F C 0.844 176.345 175.800 -0.499 0.000 1.086 87 F CA 0.862 58.201 58.000 -1.102 0.000 1.249 87 F CB -0.882 36.990 39.000 -1.881 0.000 1.059 87 F HN 0.292 nan 8.300 nan 0.000 0.490 88 H N 1.007 119.896 119.070 -0.302 0.000 2.652 88 H HA 0.112 4.669 4.556 0.001 0.000 0.349 88 H C 1.261 176.506 175.328 -0.138 0.000 1.099 88 H CA 0.199 56.101 56.048 -0.244 0.000 1.417 88 H CB 0.647 30.518 29.762 0.182 0.000 1.457 88 H HN 0.122 nan 8.280 nan 0.000 0.568 89 E N 1.254 121.434 120.200 -0.033 0.000 2.152 89 E HA -0.010 4.341 4.350 0.001 0.000 0.192 89 E C 0.118 176.753 176.600 0.058 0.000 0.983 89 E CA 0.589 56.984 56.400 -0.010 0.000 0.818 89 E CB 0.409 30.085 29.700 -0.040 0.000 0.758 89 E HN 0.273 nan 8.360 nan 0.000 0.467 90 V N -1.338 118.637 119.914 0.101 0.000 3.278 90 V HA 0.589 4.709 4.120 0.001 0.000 0.288 90 V C -1.962 174.174 176.094 0.070 0.000 1.514 90 V CA -0.429 61.914 62.300 0.072 0.000 1.051 90 V CB 2.028 33.865 31.823 0.024 0.000 1.163 90 V HN -0.020 nan 8.190 nan 0.000 0.458 91 A N 3.074 125.865 122.820 -0.049 0.000 2.288 91 A HA 0.882 5.202 4.320 0.001 0.000 0.320 91 A C -0.551 177.021 177.584 -0.019 0.000 1.217 91 A CA -0.419 51.425 52.037 -0.320 0.000 0.840 91 A CB 0.962 19.392 19.000 -0.949 0.000 1.179 91 A HN 0.861 nan 8.150 nan 0.000 0.504 92 E N 1.184 121.426 120.200 0.071 0.000 2.210 92 E HA 0.556 4.907 4.350 0.001 0.000 0.266 92 E C -1.467 175.226 176.600 0.154 0.000 0.883 92 E CA -0.483 55.974 56.400 0.096 0.000 0.761 92 E CB 2.220 31.944 29.700 0.041 0.000 1.156 92 E HN 0.376 nan 8.360 nan 0.000 0.412 93 V N 4.434 124.455 119.914 0.179 0.000 2.349 93 V HA 0.331 4.452 4.120 0.001 0.000 0.284 93 V C -0.776 175.488 176.094 0.282 0.000 1.014 93 V CA -0.737 61.703 62.300 0.233 0.000 0.826 93 V CB 1.458 33.447 31.823 0.276 0.000 1.009 93 V HN 0.409 nan 8.190 nan 0.000 0.431 94 V N 6.614 126.690 119.914 0.270 0.000 2.448 94 V HA 0.743 4.864 4.120 0.001 0.000 0.295 94 V C -0.560 175.754 176.094 0.367 0.000 1.025 94 V CA -0.588 61.866 62.300 0.256 0.000 0.859 94 V CB 1.364 33.276 31.823 0.148 0.000 0.988 94 V HN 0.801 nan 8.190 nan 0.000 0.431 95 F N 1.049 121.065 119.950 0.110 0.000 2.678 95 F HA 0.692 5.220 4.527 0.001 0.000 0.308 95 F C -1.089 174.729 175.800 0.030 0.000 1.118 95 F CA -1.484 56.551 58.000 0.058 0.000 0.959 95 F CB 1.424 40.431 39.000 0.013 0.000 1.305 95 F HN 0.407 nan 8.300 nan 0.000 0.443 96 D N 2.383 122.776 120.400 -0.012 0.000 2.336 96 D HA 0.508 5.148 4.640 0.001 0.000 0.249 96 D C -0.318 175.717 176.300 -0.441 0.000 1.213 96 D CA 0.177 54.055 54.000 -0.202 0.000 0.870 96 D CB 1.285 42.050 40.800 -0.058 0.000 1.076 96 D HN 0.960 nan 8.370 nan 0.000 0.483 97 A N 4.313 126.848 122.820 -0.474 0.000 2.363 97 A HA 0.386 4.707 4.320 0.001 0.000 0.270 97 A C -0.589 176.725 177.584 -0.450 0.000 1.121 97 A CA -0.342 51.395 52.037 -0.499 0.000 0.800 97 A CB 0.162 18.667 19.000 -0.825 0.000 1.052 97 A HN 0.787 nan 8.150 nan 0.000 0.493 98 H N 3.146 122.339 119.070 0.205 0.000 2.675 98 H HA 0.302 4.858 4.556 0.001 0.000 0.258 98 H C -2.141 173.278 175.328 0.152 0.000 1.271 98 H CA -1.676 54.450 56.048 0.129 0.000 1.462 98 H CB 1.077 30.918 29.762 0.132 0.000 1.467 98 H HN 0.500 nan 8.280 nan 0.000 0.501 99 P HA -0.081 nan 4.420 nan 0.000 0.249 99 P C 0.324 177.642 177.300 0.031 0.000 1.229 99 P CA 0.215 63.385 63.100 0.117 0.000 0.788 99 P CB 0.326 32.057 31.700 0.052 0.000 1.072 100 E N 1.056 121.273 120.200 0.027 0.000 2.415 100 E HA 0.129 4.480 4.350 0.001 0.000 0.262 100 E C 0.635 177.177 176.600 -0.095 0.000 1.038 100 E CA 0.446 56.835 56.400 -0.018 0.000 0.921 100 E CB -0.452 29.242 29.700 -0.011 0.000 0.950 100 E HN 0.160 nan 8.360 nan 0.000 0.438 101 G N 3.542 112.263 108.800 -0.131 0.000 2.225 101 G HA2 -0.319 3.642 3.960 0.001 0.000 0.264 101 G HA3 -0.319 3.642 3.960 0.001 0.000 0.264 101 G C 0.256 174.750 174.900 -0.677 0.000 1.060 101 G CA 1.182 46.090 45.100 -0.320 0.000 0.833 101 G HN 1.580 nan 8.290 nan 0.000 0.498 102 H N -3.075 115.941 119.070 -0.091 0.000 2.594 102 H HA -0.258 4.298 4.556 0.001 0.000 0.316 102 H C 0.521 175.589 175.328 -0.434 0.000 1.107 102 H CA 1.629 57.548 56.048 -0.216 0.000 1.133 102 H CB -1.510 28.223 29.762 -0.049 0.000 1.459 102 H HN 0.973 nan 8.280 nan 0.000 0.411 103 R N 1.882 122.166 120.500 -0.361 0.000 2.298 103 R HA 0.348 4.689 4.340 0.001 0.000 0.310 103 R C -0.740 175.328 176.300 -0.386 0.000 1.068 103 R CA -0.568 55.342 56.100 -0.317 0.000 0.957 103 R CB 0.463 30.635 30.300 -0.213 0.000 1.003 103 R HN 0.629 nan 8.270 nan 0.000 0.454 104 H N 2.332 121.382 119.070 -0.032 0.000 2.616 104 H HA 0.329 4.885 4.556 0.001 0.000 0.353 104 H C -1.271 173.989 175.328 -0.112 0.000 1.170 104 H CA -0.450 55.622 56.048 0.040 0.000 1.212 104 H CB 1.197 30.988 29.762 0.048 0.000 1.653 104 H HN 0.459 nan 8.280 nan 0.000 0.537 105 Y N 0.102 120.499 120.300 0.161 0.000 2.376 105 Y HA 0.407 4.958 4.550 0.001 0.000 0.340 105 Y C -0.159 175.737 175.900 -0.007 0.000 0.965 105 Y CA -0.683 57.447 58.100 0.049 0.000 1.078 105 Y CB 2.130 40.606 38.460 0.026 0.000 1.193 105 Y HN 0.560 nan 8.280 nan 0.000 0.452 106 T N 5.087 119.699 114.554 0.097 0.000 2.786 106 T HA 0.364 4.715 4.350 0.001 0.000 0.283 106 T C -0.925 173.787 174.700 0.020 0.000 0.992 106 T CA -0.583 61.544 62.100 0.045 0.000 0.954 106 T CB 0.459 69.338 68.868 0.018 0.000 0.934 106 T HN 0.166 nan 8.240 nan 0.000 0.440 107 L N 3.758 124.989 121.223 0.014 0.000 2.282 107 L HA 0.573 4.913 4.340 0.001 0.000 0.287 107 L C 0.573 177.428 176.870 -0.026 0.000 1.075 107 L CA -0.517 54.319 54.840 -0.007 0.000 0.839 107 L CB -0.091 42.005 42.059 0.063 0.000 1.219 107 L HN 0.779 nan 8.230 nan 0.000 0.434 108 A N 4.463 127.255 122.820 -0.047 0.000 2.331 108 A HA 0.688 5.009 4.320 0.001 0.000 0.283 108 A C -0.788 176.723 177.584 -0.121 0.000 1.142 108 A CA -0.347 51.649 52.037 -0.070 0.000 0.812 108 A CB 0.646 19.622 19.000 -0.039 0.000 1.074 108 A HN 0.543 nan 8.150 nan 0.000 0.497 109 L N 2.898 124.012 121.223 -0.182 0.000 2.439 109 L HA 0.573 4.913 4.340 0.001 0.000 0.270 109 L C -1.413 175.357 176.870 -0.166 0.000 0.972 109 L CA -0.471 54.216 54.840 -0.254 0.000 0.836 109 L CB 1.862 43.570 42.059 -0.584 0.000 1.255 109 L HN 0.645 nan 8.230 nan 0.000 0.404 110 L N 6.030 127.217 121.223 -0.060 0.000 2.280 110 L HA 0.633 4.974 4.340 0.001 0.000 0.287 110 L C -1.441 175.480 176.870 0.085 0.000 1.023 110 L CA -0.104 54.740 54.840 0.007 0.000 0.819 110 L CB 1.081 43.161 42.059 0.036 0.000 1.212 110 L HN 0.535 nan 8.230 nan 0.000 0.420 111 L N 4.571 125.868 121.223 0.124 0.000 2.322 111 L HA 0.690 5.031 4.340 0.001 0.000 0.281 111 L C -0.108 177.094 176.870 0.552 0.000 1.014 111 L CA -0.344 54.695 54.840 0.332 0.000 0.815 111 L CB 1.773 43.980 42.059 0.246 0.000 1.247 111 L HN 0.616 nan 8.230 nan 0.000 0.421 112 S N 1.985 117.964 115.700 0.466 0.000 2.599 112 S HA 0.439 4.910 4.470 0.001 0.000 0.287 112 S C -2.094 172.333 174.600 -0.288 0.000 1.105 112 S CA -1.032 57.248 58.200 0.133 0.000 0.899 112 S CB 2.400 65.641 63.200 0.068 0.000 1.100 112 S HN 0.343 nan 8.310 nan 0.000 0.482 113 P HA -0.031 nan 4.420 nan 0.000 0.216 113 P C 0.265 177.463 177.300 -0.170 0.000 1.150 113 P CA 1.356 63.854 63.100 -1.004 0.000 0.843 113 P CB 0.087 31.393 31.700 -0.656 0.000 0.787 114 F N -1.662 118.182 119.950 -0.177 0.000 2.708 114 F HA 0.404 4.932 4.527 0.001 0.000 0.300 114 F C 0.575 176.370 175.800 -0.008 0.000 1.118 114 F CA 0.002 57.959 58.000 -0.072 0.000 1.307 114 F CB 0.418 39.323 39.000 -0.159 0.000 0.986 114 F HN -0.260 nan 8.300 nan 0.000 0.522 115 S N -0.039 115.784 115.700 0.204 0.000 2.556 115 S HA 0.568 5.039 4.470 0.001 0.000 0.280 115 S C -1.807 172.936 174.600 0.238 0.000 1.141 115 S CA -0.469 57.844 58.200 0.189 0.000 0.883 115 S CB 0.677 63.928 63.200 0.084 0.000 1.103 115 S HN 0.161 nan 8.310 nan 0.000 0.453 116 Y N -0.166 120.185 120.300 0.086 0.000 2.562 116 Y HA 0.825 5.376 4.550 0.001 0.000 0.345 116 Y C -0.778 175.105 175.900 -0.028 0.000 1.045 116 Y CA -0.902 57.196 58.100 -0.005 0.000 1.028 116 Y CB 1.257 39.661 38.460 -0.093 0.000 1.297 116 Y HN 0.395 nan 8.280 nan 0.000 0.463 117 T N 2.310 116.989 114.554 0.208 0.000 2.792 117 T HA 0.416 4.767 4.350 0.001 0.000 0.280 117 T C -0.796 173.981 174.700 0.129 0.000 0.990 117 T CA -0.626 61.543 62.100 0.115 0.000 0.960 117 T CB 1.136 70.038 68.868 0.057 0.000 0.939 117 T HN 0.835 nan 8.240 nan 0.000 0.439 118 T N 2.903 117.535 114.554 0.130 0.000 2.772 118 T HA 0.600 4.950 4.350 0.001 0.000 0.288 118 T C -0.414 174.307 174.700 0.036 0.000 0.994 118 T CA -0.303 61.837 62.100 0.068 0.000 0.951 118 T CB 0.459 69.398 68.868 0.118 0.000 0.933 118 T HN 0.517 nan 8.240 nan 0.000 0.447 119 T N 3.657 118.213 114.554 0.003 0.000 2.924 119 T HA 0.816 5.166 4.350 0.001 0.000 0.291 119 T C -0.775 173.917 174.700 -0.013 0.000 1.045 119 T CA -0.704 61.398 62.100 0.004 0.000 1.015 119 T CB 1.647 70.516 68.868 0.002 0.000 1.103 119 T HN 0.902 nan 8.240 nan 0.000 0.496 120 A N 1.447 124.264 122.820 -0.006 0.000 2.371 120 A HA 0.789 5.109 4.320 0.001 0.000 0.311 120 A C -1.065 176.519 177.584 0.001 0.000 1.068 120 A CA -0.638 51.393 52.037 -0.010 0.000 0.744 120 A CB 1.257 20.249 19.000 -0.013 0.000 1.239 120 A HN 0.639 nan 8.150 nan 0.000 0.435 121 V N 3.064 122.976 119.914 -0.003 0.000 2.409 121 V HA 0.391 4.512 4.120 0.001 0.000 0.291 121 V C 0.684 176.740 176.094 -0.063 0.000 1.020 121 V CA -0.110 62.178 62.300 -0.019 0.000 0.848 121 V CB 1.410 33.228 31.823 -0.009 0.000 0.990 121 V HN 1.138 nan 8.190 nan 0.000 0.430 122 V N 1.238 121.084 119.914 -0.112 0.000 3.319 122 V HA 0.555 4.676 4.120 0.001 0.000 0.317 122 V C 0.329 176.331 176.094 -0.153 0.000 1.411 122 V CA 0.239 62.390 62.300 -0.249 0.000 1.112 122 V CB 0.283 31.912 31.823 -0.323 0.000 1.031 122 V HN 0.703 nan 8.190 nan 0.000 0.448 123 S N -0.024 115.636 115.700 -0.067 0.000 2.565 123 S HA 0.486 4.956 4.470 0.001 0.000 0.269 123 S C 0.724 175.328 174.600 0.007 0.000 1.153 123 S CA 0.330 58.522 58.200 -0.013 0.000 0.835 123 S CB 1.965 65.153 63.200 -0.019 0.000 1.122 123 S HN 0.743 nan 8.310 nan 0.000 0.462 124 S N 1.044 116.760 115.700 0.028 0.000 2.528 124 S HA 0.282 4.752 4.470 0.001 0.000 0.219 124 S C 0.622 175.237 174.600 0.026 0.000 0.985 124 S CA 0.560 58.771 58.200 0.018 0.000 0.914 124 S CB -0.646 62.560 63.200 0.010 0.000 0.776 124 S HN 1.447 nan 8.310 nan 0.000 0.526 125 V N -1.520 118.414 119.914 0.033 0.000 2.962 125 V HA 0.555 4.676 4.120 0.001 0.000 0.313 125 V C -0.248 175.886 176.094 0.066 0.000 1.099 125 V CA -1.170 61.162 62.300 0.054 0.000 0.971 125 V CB 1.362 33.215 31.823 0.051 0.000 1.028 125 V HN 0.389 nan 8.190 nan 0.000 0.430 126 H N 1.767 120.839 119.070 0.004 0.000 2.671 126 H HA 0.692 5.248 4.556 0.001 0.000 0.372 126 H C -0.723 174.608 175.328 0.005 0.000 1.227 126 H CA 0.616 56.666 56.048 0.004 0.000 1.426 126 H CB 1.710 31.474 29.762 0.003 0.000 1.480 126 H HN 0.906 nan 8.280 nan 0.000 0.611 127 E N 0.000 119.905 120.200 -0.492 0.000 2.725 127 E HA 0.000 4.351 4.350 0.001 0.000 0.291 127 E CA 0.000 56.294 56.400 -0.177 0.000 0.976 127 E CB 0.000 29.656 29.700 -0.073 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440