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 1sn0_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 0.000 175.004 174.990 0.024 0.000 1.270 10 C CA 0.000 58.992 59.018 -0.043 0.000 1.963 10 C CB 0.000 27.695 27.740 -0.075 0.000 2.134 11 P HA 0.071 nan 4.420 nan 0.000 0.229 11 P C -0.099 177.139 177.300 -0.103 0.000 1.160 11 P CA 0.707 63.865 63.100 0.097 0.000 0.777 11 P CB 0.568 32.286 31.700 0.029 0.000 0.814 12 L N -0.146 120.936 121.223 -0.236 0.000 2.491 12 L HA 0.481 4.822 4.340 0.001 0.000 0.267 12 L C -0.957 175.851 176.870 -0.103 0.000 0.971 12 L CA -0.734 53.966 54.840 -0.233 0.000 0.857 12 L CB 1.431 43.169 42.059 -0.534 0.000 1.226 12 L HN -0.248 nan 8.230 nan 0.000 0.408 13 M N 4.692 124.277 119.600 -0.025 0.000 2.662 13 M HA 0.809 5.290 4.480 0.001 0.000 0.310 13 M C -0.733 175.585 176.300 0.030 0.000 1.204 13 M CA -1.058 54.240 55.300 -0.003 0.000 0.891 13 M CB 2.468 35.062 32.600 -0.010 0.000 1.732 13 M HN 0.403 nan 8.290 nan 0.000 0.467 14 V N -0.351 119.595 119.914 0.054 0.000 2.914 14 V HA 0.894 5.015 4.120 0.001 0.000 0.314 14 V C -1.349 174.773 176.094 0.047 0.000 1.084 14 V CA -0.725 61.626 62.300 0.084 0.000 0.963 14 V CB 2.078 34.014 31.823 0.188 0.000 1.025 14 V HN 0.842 nan 8.190 nan 0.000 0.432 15 K N 3.522 123.929 120.400 0.010 0.000 2.668 15 K HA 0.658 4.979 4.320 0.001 0.000 0.246 15 K C -1.517 175.039 176.600 -0.073 0.000 0.976 15 K CA -0.378 55.898 56.287 -0.019 0.000 0.902 15 K CB 0.993 33.484 32.500 -0.014 0.000 1.172 15 K HN 0.863 nan 8.250 nan 0.000 0.452 16 I N 5.715 126.227 120.570 -0.096 0.000 2.354 16 I HA 0.429 4.599 4.170 0.001 0.000 0.292 16 I C -0.446 175.582 176.117 -0.148 0.000 0.989 16 I CA -1.026 60.168 61.300 -0.178 0.000 1.188 16 I CB 1.215 39.066 38.000 -0.248 0.000 1.342 16 I HN 0.346 nan 8.210 nan 0.000 0.457 17 L N 4.828 125.972 121.223 -0.131 0.000 2.342 17 L HA 0.474 4.815 4.340 0.001 0.000 0.271 17 L C -0.511 176.325 176.870 -0.058 0.000 1.008 17 L CA -0.720 54.076 54.840 -0.073 0.000 0.818 17 L CB 2.104 44.147 42.059 -0.027 0.000 1.296 17 L HN 0.533 nan 8.230 nan 0.000 0.427 18 D N 1.629 122.026 120.400 -0.006 0.000 2.373 18 D HA 0.321 4.962 4.640 0.001 0.000 0.227 18 D C 0.419 176.819 176.300 0.168 0.000 1.091 18 D CA -0.297 53.763 54.000 0.101 0.000 0.840 18 D CB 2.195 43.071 40.800 0.126 0.000 1.060 18 D HN 0.619 nan 8.370 nan 0.000 0.502 19 A N 3.370 126.325 122.820 0.226 0.000 2.208 19 A HA 0.051 4.372 4.320 0.001 0.000 0.209 19 A C 1.815 179.505 177.584 0.177 0.000 1.161 19 A CA 0.322 52.460 52.037 0.169 0.000 0.782 19 A CB 0.184 19.273 19.000 0.148 0.000 0.816 19 A HN 0.484 nan 8.150 nan 0.000 0.477 20 V N -0.550 119.523 119.914 0.265 0.000 2.426 20 V HA -0.068 4.053 4.120 0.001 0.000 0.242 20 V C 2.213 178.406 176.094 0.166 0.000 1.036 20 V CA 1.911 64.342 62.300 0.219 0.000 1.044 20 V CB -0.315 31.695 31.823 0.311 0.000 0.688 20 V HN 0.475 nan 8.190 nan 0.000 0.462 21 K N -0.247 120.260 120.400 0.179 0.000 2.323 21 K HA 0.259 4.580 4.320 0.001 0.000 0.197 21 K C 1.275 177.928 176.600 0.088 0.000 1.043 21 K CA 0.667 57.027 56.287 0.122 0.000 0.997 21 K CB 0.396 32.970 32.500 0.123 0.000 0.807 21 K HN 0.517 nan 8.250 nan 0.000 0.497 22 G N 2.411 111.264 108.800 0.089 0.000 2.198 22 G HA2 -0.260 3.700 3.960 0.001 0.000 0.257 22 G HA3 -0.260 3.700 3.960 0.001 0.000 0.257 22 G C 0.065 174.994 174.900 0.048 0.000 1.042 22 G CA 0.685 45.822 45.100 0.061 0.000 0.791 22 G HN 0.412 nan 8.290 nan 0.000 0.502 23 T N -3.281 111.305 114.554 0.053 0.000 2.887 23 T HA 0.803 5.153 4.350 0.001 0.000 0.292 23 T C -3.113 171.600 174.700 0.021 0.000 1.087 23 T CA -1.836 60.285 62.100 0.035 0.000 1.009 23 T CB 3.193 72.085 68.868 0.040 0.000 1.203 23 T HN -0.013 nan 8.240 nan 0.000 0.518 24 P HA 0.421 nan 4.420 nan 0.000 0.272 24 P C -0.967 176.310 177.300 -0.038 0.000 1.230 24 P CA -0.455 62.629 63.100 -0.026 0.000 0.788 24 P CB 0.184 31.872 31.700 -0.021 0.000 0.949 25 A N 2.343 125.088 122.820 -0.125 0.000 2.415 25 A HA 0.553 4.873 4.320 0.001 0.000 0.309 25 A C 0.748 178.255 177.584 -0.128 0.000 1.356 25 A CA -0.149 51.749 52.037 -0.233 0.000 0.998 25 A CB -0.771 17.829 19.000 -0.666 0.000 1.145 25 A HN 0.584 nan 8.150 nan 0.000 0.545 26 G N 0.510 109.325 108.800 0.025 0.000 2.448 26 G HA2 0.457 4.417 3.960 0.001 0.000 0.285 26 G HA3 0.457 4.417 3.960 0.001 0.000 0.285 26 G C 0.500 175.441 174.900 0.069 0.000 1.176 26 G CA 0.252 45.367 45.100 0.025 0.000 0.852 26 G HN 1.431 nan 8.290 nan 0.000 0.530 27 S N -1.656 114.058 115.700 0.024 0.000 3.635 27 S HA -0.189 4.282 4.470 0.001 0.000 0.328 27 S C 0.355 174.986 174.600 0.052 0.000 1.135 27 S CA 0.513 58.732 58.200 0.032 0.000 0.942 27 S CB -1.632 61.590 63.200 0.036 0.000 0.930 27 S HN 0.791 nan 8.310 nan 0.000 0.512 28 V N 1.401 121.317 119.914 0.005 0.000 2.432 28 V HA 0.623 4.744 4.120 0.001 0.000 0.271 28 V C 0.756 176.851 176.094 0.002 0.000 1.046 28 V CA -0.013 62.278 62.300 -0.015 0.000 0.945 28 V CB 1.093 32.845 31.823 -0.119 0.000 0.992 28 V HN 0.648 nan 8.190 nan 0.000 0.471 29 A N 6.610 129.432 122.820 0.004 0.000 2.354 29 A HA 0.816 5.137 4.320 0.001 0.000 0.269 29 A C -0.509 177.038 177.584 -0.062 0.000 1.109 29 A CA -0.260 51.762 52.037 -0.025 0.000 0.800 29 A CB 0.443 19.431 19.000 -0.020 0.000 1.045 29 A HN 1.080 nan 8.150 nan 0.000 0.489 30 L N -0.115 121.032 121.223 -0.126 0.000 2.409 30 L HA 0.911 5.252 4.340 0.001 0.000 0.255 30 L C -0.622 176.117 176.870 -0.218 0.000 1.027 30 L CA -0.900 53.780 54.840 -0.266 0.000 0.834 30 L CB 1.881 43.620 42.059 -0.534 0.000 1.426 30 L HN 0.774 nan 8.230 nan 0.000 0.411 31 K N 0.461 120.708 120.400 -0.255 0.000 2.469 31 K HA 0.873 5.194 4.320 0.001 0.000 0.254 31 K C -1.832 174.666 176.600 -0.170 0.000 0.939 31 K CA -0.897 55.292 56.287 -0.164 0.000 0.812 31 K CB 2.597 35.028 32.500 -0.114 0.000 1.301 31 K HN 0.483 nan 8.250 nan 0.000 0.433 32 V N 1.691 121.556 119.914 -0.081 0.000 2.448 32 V HA 0.428 4.548 4.120 0.001 0.000 0.295 32 V C -0.748 175.386 176.094 0.067 0.000 1.025 32 V CA -0.612 61.684 62.300 -0.005 0.000 0.859 32 V CB 1.618 33.458 31.823 0.029 0.000 0.988 32 V HN 0.903 nan 8.190 nan 0.000 0.431 33 S N 3.326 119.092 115.700 0.110 0.000 2.568 33 S HA 0.605 5.076 4.470 0.001 0.000 0.293 33 S C -0.880 173.886 174.600 0.277 0.000 1.089 33 S CA -0.642 57.667 58.200 0.181 0.000 0.945 33 S CB 2.118 65.407 63.200 0.149 0.000 1.077 33 S HN 0.783 nan 8.310 nan 0.000 0.485 34 Q N 1.434 121.327 119.800 0.156 0.000 2.337 34 Q HA 0.388 4.729 4.340 0.001 0.000 0.266 34 Q C -1.008 174.850 176.000 -0.236 0.000 1.023 34 Q CA -0.693 54.983 55.803 -0.211 0.000 0.829 34 Q CB 1.238 29.733 28.738 -0.405 0.000 1.306 34 Q HN 0.538 nan 8.270 nan 0.000 0.449 35 K N 1.869 121.900 120.400 -0.615 0.000 2.412 35 K HA 0.102 4.423 4.320 0.001 0.000 0.281 35 K C -0.229 176.019 176.600 -0.586 0.000 1.027 35 K CA 0.114 55.783 56.287 -1.029 0.000 0.989 35 K CB 0.600 32.422 32.500 -1.129 0.000 0.935 35 K HN 0.722 nan 8.250 nan 0.000 0.475 36 T N 0.458 114.712 114.554 -0.499 0.000 2.862 36 T HA 0.351 4.702 4.350 0.001 0.000 0.276 36 T C 1.325 175.861 174.700 -0.274 0.000 0.974 36 T CA -0.329 61.587 62.100 -0.306 0.000 0.966 36 T CB 1.544 70.282 68.868 -0.216 0.000 1.072 36 T HN 0.536 nan 8.240 nan 0.000 0.538 37 A N 0.938 123.643 122.820 -0.191 0.000 1.978 37 A HA -0.093 4.228 4.320 0.001 0.000 0.220 37 A C 1.758 179.254 177.584 -0.146 0.000 1.170 37 A CA 1.872 53.817 52.037 -0.154 0.000 0.636 37 A CB -1.122 17.811 19.000 -0.111 0.000 0.810 37 A HN 0.970 nan 8.150 nan 0.000 0.448 38 D N -2.692 117.621 120.400 -0.145 0.000 2.340 38 D HA 0.311 4.951 4.640 0.001 0.000 0.220 38 D C 1.145 177.357 176.300 -0.146 0.000 1.039 38 D CA 0.910 54.838 54.000 -0.121 0.000 0.866 38 D CB -0.425 40.319 40.800 -0.092 0.000 0.913 38 D HN 0.765 nan 8.370 nan 0.000 0.523 39 G N -1.031 107.636 108.800 -0.223 0.000 2.176 39 G HA2 -0.148 3.813 3.960 0.001 0.000 0.232 39 G HA3 -0.148 3.813 3.960 0.001 0.000 0.232 39 G C 0.656 175.333 174.900 -0.372 0.000 0.986 39 G CA -0.035 44.901 45.100 -0.272 0.000 0.643 39 G HN 0.784 nan 8.290 nan 0.000 0.522 40 G N -1.199 107.405 108.800 -0.326 0.000 2.525 40 G HA2 0.505 4.465 3.960 0.001 0.000 0.287 40 G HA3 0.505 4.465 3.960 0.001 0.000 0.287 40 G C -0.528 174.045 174.900 -0.545 0.000 1.350 40 G CA -0.630 44.303 45.100 -0.278 0.000 1.039 40 G HN 0.366 nan 8.290 nan 0.000 0.513 41 W N -1.566 119.698 121.300 -0.059 0.000 2.785 41 W HA 0.558 5.219 4.660 0.001 0.000 0.333 41 W C -0.083 176.400 176.519 -0.061 0.000 1.062 41 W CA -0.584 56.719 57.345 -0.071 0.000 1.233 41 W CB 2.429 31.854 29.460 -0.058 0.000 1.413 41 W HN 0.503 nan 8.180 nan 0.000 0.489 42 T N 3.123 117.765 114.554 0.148 0.000 2.809 42 T HA 0.214 4.565 4.350 0.001 0.000 0.284 42 T C -0.692 174.069 174.700 0.101 0.000 0.992 42 T CA -0.540 61.610 62.100 0.083 0.000 0.957 42 T CB 0.885 69.760 68.868 0.012 0.000 0.942 42 T HN 0.478 nan 8.240 nan 0.000 0.439 43 Q N 4.563 124.411 119.800 0.080 0.000 2.297 43 Q HA 0.313 4.653 4.340 0.001 0.000 0.267 43 Q C 0.894 176.929 176.000 0.057 0.000 1.006 43 Q CA -0.090 55.750 55.803 0.062 0.000 0.896 43 Q CB 0.443 29.200 28.738 0.032 0.000 1.186 43 Q HN 0.878 nan 8.270 nan 0.000 0.392 44 I N 0.387 121.001 120.570 0.073 0.000 4.323 44 I HA 0.601 4.771 4.170 0.001 0.000 0.328 44 I C 0.034 176.183 176.117 0.054 0.000 1.310 44 I CA -0.347 60.999 61.300 0.077 0.000 1.186 44 I CB 0.911 38.989 38.000 0.131 0.000 1.130 44 I HN 0.408 nan 8.210 nan 0.000 0.411 45 A N 1.092 123.933 122.820 0.034 0.000 2.604 45 A HA 0.745 5.065 4.320 0.001 0.000 0.295 45 A C -0.394 177.177 177.584 -0.022 0.000 1.067 45 A CA 0.044 52.084 52.037 0.005 0.000 0.683 45 A CB 1.094 20.094 19.000 -0.000 0.000 1.281 45 A HN 0.306 nan 8.150 nan 0.000 0.407 46 T N -1.401 113.134 114.554 -0.031 0.000 2.901 46 T HA 0.969 5.320 4.350 0.001 0.000 0.293 46 T C 0.020 174.690 174.700 -0.050 0.000 1.084 46 T CA -0.222 61.849 62.100 -0.050 0.000 1.008 46 T CB 1.792 70.636 68.868 -0.040 0.000 1.170 46 T HN 2.429 nan 8.240 nan 0.000 0.509 47 G N -0.576 108.187 108.800 -0.062 0.000 2.441 47 G HA2 0.554 4.515 3.960 0.001 0.000 0.294 47 G HA3 0.554 4.515 3.960 0.001 0.000 0.294 47 G C -2.139 172.729 174.900 -0.053 0.000 1.393 47 G CA -0.536 44.533 45.100 -0.052 0.000 0.796 47 G HN 1.083 nan 8.290 nan 0.000 0.494 48 V N 0.742 120.631 119.914 -0.042 0.000 2.733 48 V HA 0.588 4.708 4.120 0.001 0.000 0.306 48 V C 0.496 176.569 176.094 -0.034 0.000 1.084 48 V CA -0.315 61.965 62.300 -0.033 0.000 0.905 48 V CB 1.773 33.581 31.823 -0.026 0.000 1.010 48 V HN 1.334 nan 8.190 nan 0.000 0.424 49 T N 0.616 115.155 114.554 -0.025 0.000 2.932 49 T HA 0.311 4.662 4.350 0.001 0.000 0.312 49 T C -0.028 174.644 174.700 -0.048 0.000 1.071 49 T CA -0.499 61.582 62.100 -0.033 0.000 1.128 49 T CB 0.674 69.523 68.868 -0.031 0.000 0.984 49 T HN 0.824 nan 8.240 nan 0.000 0.549 50 D N 1.671 122.027 120.400 -0.074 0.000 2.440 50 D HA 0.409 5.050 4.640 0.001 0.000 0.269 50 D C 1.508 177.775 176.300 -0.054 0.000 1.249 50 D CA -0.401 53.549 54.000 -0.083 0.000 1.055 50 D CB -0.058 40.653 40.800 -0.149 0.000 1.104 50 D HN 0.577 nan 8.370 nan 0.000 0.561 51 A N -0.974 121.818 122.820 -0.046 0.000 2.125 51 A HA -0.066 4.255 4.320 0.001 0.000 0.219 51 A C 1.848 179.420 177.584 -0.021 0.000 1.156 51 A CA 1.899 53.922 52.037 -0.025 0.000 0.671 51 A CB -1.255 17.734 19.000 -0.019 0.000 0.794 51 A HN 0.708 nan 8.150 nan 0.000 0.459 52 T N -4.577 109.960 114.554 -0.027 0.000 3.107 52 T HA 0.395 4.746 4.350 0.001 0.000 0.249 52 T C 1.260 175.953 174.700 -0.012 0.000 1.096 52 T CA 0.980 63.075 62.100 -0.009 0.000 1.012 52 T CB -0.114 68.760 68.868 0.010 0.000 0.977 52 T HN 1.647 nan 8.240 nan 0.000 0.527 53 G N 0.838 109.621 108.800 -0.029 0.000 2.160 53 G HA2 -0.192 3.768 3.960 0.001 0.000 0.244 53 G HA3 -0.192 3.768 3.960 0.001 0.000 0.244 53 G C -0.368 174.524 174.900 -0.014 0.000 1.022 53 G CA 0.130 45.205 45.100 -0.042 0.000 0.741 53 G HN 0.674 nan 8.290 nan 0.000 0.508 54 E N -1.134 119.066 120.200 0.000 0.000 2.378 54 E HA 0.763 5.114 4.350 0.001 0.000 0.265 54 E C -0.260 176.354 176.600 0.025 0.000 0.932 54 E CA -1.108 55.322 56.400 0.050 0.000 0.795 54 E CB 1.966 31.751 29.700 0.141 0.000 1.296 54 E HN 0.200 nan 8.360 nan 0.000 0.438 55 I N 1.732 122.356 120.570 0.091 0.000 2.468 55 I HA 0.250 4.421 4.170 0.001 0.000 0.285 55 I C -0.578 175.652 176.117 0.188 0.000 1.039 55 I CA -0.516 60.819 61.300 0.057 0.000 1.074 55 I CB 1.197 39.207 38.000 0.017 0.000 1.228 55 I HN 0.395 nan 8.210 nan 0.000 0.436 56 H N 6.057 125.111 119.070 -0.027 0.000 2.525 56 H HA 0.264 4.821 4.556 0.001 0.000 0.339 56 H C 0.083 175.392 175.328 -0.032 0.000 1.109 56 H CA -0.783 55.247 56.048 -0.030 0.000 1.352 56 H CB 0.849 30.596 29.762 -0.026 0.000 1.461 56 H HN 0.521 nan 8.280 nan 0.000 0.533 57 N N 1.779 120.523 118.700 0.073 0.000 2.725 57 N HA -0.203 4.538 4.740 0.001 0.000 0.251 57 N C 0.809 176.322 175.510 0.006 0.000 1.031 57 N CA 0.202 53.265 53.050 0.023 0.000 0.720 57 N CB -0.593 37.913 38.487 0.032 0.000 0.930 57 N HN 0.463 nan 8.380 nan 0.000 0.543 58 L N 0.427 121.643 121.223 -0.013 0.000 1.994 58 L HA 0.131 4.471 4.340 0.001 0.000 0.208 58 L C 1.249 178.096 176.870 -0.039 0.000 1.071 58 L CA 1.802 56.623 54.840 -0.032 0.000 0.745 58 L CB 0.040 42.066 42.059 -0.055 0.000 0.892 58 L HN 0.459 nan 8.230 nan 0.000 0.431 59 I N -5.412 115.120 120.570 -0.063 0.000 3.191 59 I HA 0.504 4.675 4.170 0.001 0.000 0.313 59 I C -0.255 175.841 176.117 -0.035 0.000 1.193 59 I CA -0.513 60.761 61.300 -0.044 0.000 0.968 59 I CB 1.700 39.662 38.000 -0.063 0.000 1.262 59 I HN -0.007 nan 8.210 nan 0.000 0.456 60 T N -1.870 112.692 114.554 0.015 0.000 2.923 60 T HA 0.417 4.768 4.350 0.001 0.000 0.281 60 T C 0.649 175.400 174.700 0.084 0.000 0.995 60 T CA -0.379 61.744 62.100 0.038 0.000 0.985 60 T CB 1.826 70.723 68.868 0.048 0.000 1.114 60 T HN 0.781 nan 8.240 nan 0.000 0.548 61 E N -0.121 120.143 120.200 0.106 0.000 2.085 61 E HA -0.190 4.160 4.350 0.001 0.000 0.194 61 E C 2.309 179.011 176.600 0.169 0.000 0.994 61 E CA 1.113 57.611 56.400 0.163 0.000 0.801 61 E CB -0.020 29.764 29.700 0.140 0.000 0.743 61 E HN 0.528 nan 8.360 nan 0.000 0.453 62 Q N 0.356 120.229 119.800 0.121 0.000 2.124 62 Q HA -0.178 4.163 4.340 0.001 0.000 0.202 62 Q C 1.786 177.864 176.000 0.129 0.000 0.977 62 Q CA 1.292 57.158 55.803 0.106 0.000 0.850 62 Q CB -0.082 28.701 28.738 0.075 0.000 0.901 62 Q HN 0.436 nan 8.270 nan 0.000 0.429 63 Q N -1.283 118.607 119.800 0.151 0.000 2.482 63 Q HA -0.011 4.329 4.340 0.001 0.000 0.209 63 Q C -0.177 176.014 176.000 0.319 0.000 0.961 63 Q CA -0.002 55.913 55.803 0.185 0.000 0.945 63 Q CB 0.238 29.067 28.738 0.152 0.000 1.012 63 Q HN 0.070 nan 8.270 nan 0.000 0.515 64 F N 2.081 122.079 119.950 0.080 0.000 2.597 64 F HA 0.328 4.856 4.527 0.001 0.000 0.336 64 F C -2.391 173.469 175.800 0.100 0.000 1.432 64 F CA -3.004 55.030 58.000 0.058 0.000 1.120 64 F CB 0.839 39.813 39.000 -0.043 0.000 1.253 64 F HN -0.089 nan 8.300 nan 0.000 0.546 65 P HA 0.275 nan 4.420 nan 0.000 0.276 65 P C -0.468 176.757 177.300 -0.126 0.000 1.261 65 P CA -0.366 62.715 63.100 -0.032 0.000 0.800 65 P CB 1.033 32.739 31.700 0.011 0.000 1.066 66 A N 0.273 123.036 122.820 -0.094 0.000 2.565 66 A HA 0.473 4.794 4.320 0.001 0.000 0.237 66 A C 0.797 178.331 177.584 -0.083 0.000 1.053 66 A CA 1.180 53.170 52.037 -0.079 0.000 0.755 66 A CB -1.245 17.763 19.000 0.014 0.000 0.980 66 A HN 0.904 nan 8.150 nan 0.000 0.506 67 G N -0.494 108.241 108.800 -0.108 0.000 2.315 67 G HA2 0.468 4.428 3.960 0.001 0.000 0.294 67 G HA3 0.468 4.428 3.960 0.001 0.000 0.294 67 G C -1.371 173.361 174.900 -0.280 0.000 1.300 67 G CA -0.175 44.789 45.100 -0.227 0.000 0.843 67 G HN 1.195 nan 8.290 nan 0.000 0.527 68 V N 0.764 120.444 119.914 -0.390 0.000 2.407 68 V HA 0.635 4.756 4.120 0.001 0.000 0.278 68 V C -0.810 175.026 176.094 -0.430 0.000 1.037 68 V CA -0.343 61.774 62.300 -0.305 0.000 0.900 68 V CB 0.603 32.304 31.823 -0.205 0.000 0.983 68 V HN 0.565 nan 8.190 nan 0.000 0.459 69 Y N 3.288 123.390 120.300 -0.331 0.000 2.562 69 Y HA 0.714 5.264 4.550 0.001 0.000 0.343 69 Y C 0.263 176.107 175.900 -0.092 0.000 1.025 69 Y CA -1.011 56.978 58.100 -0.184 0.000 1.082 69 Y CB 1.654 39.867 38.460 -0.412 0.000 1.264 69 Y HN 0.396 nan 8.280 nan 0.000 0.478 70 R N 1.780 122.366 120.500 0.143 0.000 2.502 70 R HA 0.638 4.979 4.340 0.001 0.000 0.300 70 R C -2.320 173.963 176.300 -0.028 0.000 0.984 70 R CA -0.595 55.459 56.100 -0.076 0.000 0.882 70 R CB 1.505 31.427 30.300 -0.631 0.000 1.180 70 R HN 0.605 nan 8.270 nan 0.000 0.444 71 V N 4.190 124.124 119.914 0.032 0.000 2.370 71 V HA 0.344 4.464 4.120 0.001 0.000 0.283 71 V C 0.002 175.960 176.094 -0.227 0.000 1.023 71 V CA -0.672 61.555 62.300 -0.123 0.000 0.857 71 V CB 1.481 33.252 31.823 -0.087 0.000 0.985 71 V HN 0.704 nan 8.190 nan 0.000 0.443 72 E N 4.260 124.251 120.200 -0.349 0.000 2.145 72 E HA 0.555 4.905 4.350 0.001 0.000 0.270 72 E C -1.670 174.717 176.600 -0.356 0.000 0.906 72 E CA -0.571 55.687 56.400 -0.238 0.000 0.761 72 E CB 1.069 30.663 29.700 -0.177 0.000 1.116 72 E HN 0.511 nan 8.360 nan 0.000 0.408 73 F N 2.549 122.418 119.950 -0.135 0.000 2.436 73 F HA 0.193 4.721 4.527 0.001 0.000 0.340 73 F C 0.553 176.278 175.800 -0.125 0.000 1.113 73 F CA -1.004 56.908 58.000 -0.147 0.000 1.022 73 F CB 1.266 40.138 39.000 -0.215 0.000 1.128 73 F HN 0.387 nan 8.300 nan 0.000 0.466 74 D N 1.979 122.415 120.400 0.061 0.000 2.619 74 D HA 0.031 4.672 4.640 0.001 0.000 0.224 74 D C 1.357 177.694 176.300 0.061 0.000 1.133 74 D CA 0.083 54.109 54.000 0.043 0.000 1.017 74 D CB 0.200 41.012 40.800 0.021 0.000 1.077 74 D HN 0.650 nan 8.370 nan 0.000 0.503 75 T N -0.803 113.790 114.554 0.065 0.000 2.951 75 T HA -0.112 4.238 4.350 0.001 0.000 0.268 75 T C 1.763 176.604 174.700 0.235 0.000 1.073 75 T CA 0.583 62.730 62.100 0.079 0.000 1.134 75 T CB 0.111 69.033 68.868 0.090 0.000 0.884 75 T HN 0.236 nan 8.240 nan 0.000 0.479 76 K N 1.488 122.016 120.400 0.213 0.000 2.026 76 K HA 0.051 4.371 4.320 0.001 0.000 0.208 76 K C 2.611 179.326 176.600 0.193 0.000 1.048 76 K CA 1.175 57.602 56.287 0.233 0.000 0.929 76 K CB -0.574 32.006 32.500 0.134 0.000 0.713 76 K HN 0.387 nan 8.250 nan 0.000 0.439 77 A N 0.370 123.263 122.820 0.122 0.000 1.898 77 A HA -0.191 4.130 4.320 0.001 0.000 0.216 77 A C 2.038 179.662 177.584 0.066 0.000 1.181 77 A CA 1.367 53.452 52.037 0.081 0.000 0.620 77 A CB -0.909 18.122 19.000 0.052 0.000 0.819 77 A HN 0.574 nan 8.150 nan 0.000 0.442 78 Y N -0.901 119.348 120.300 -0.085 0.000 2.081 78 Y HA -0.308 4.243 4.550 0.001 0.000 0.280 78 Y C 2.155 177.927 175.900 -0.212 0.000 1.163 78 Y CA 2.134 60.096 58.100 -0.231 0.000 1.135 78 Y CB -0.536 37.663 38.460 -0.435 0.000 0.970 78 Y HN 0.472 nan 8.280 nan 0.000 0.498 79 W N -0.293 121.079 121.300 0.119 0.000 2.388 79 W HA -0.153 4.508 4.660 0.001 0.000 0.294 79 W C 2.535 179.045 176.519 -0.015 0.000 1.212 79 W CA 1.447 58.819 57.345 0.045 0.000 1.271 79 W CB -0.664 28.892 29.460 0.159 0.000 1.126 79 W HN -0.091 nan 8.180 nan 0.000 0.535 80 T N 0.013 114.699 114.554 0.220 0.000 2.684 80 T HA -0.287 4.063 4.350 0.001 0.000 0.267 80 T C 1.580 176.305 174.700 0.042 0.000 1.036 80 T CA 1.625 63.797 62.100 0.121 0.000 1.148 80 T CB -0.641 68.283 68.868 0.094 0.000 0.863 80 T HN 0.261 nan 8.240 nan 0.000 0.436 81 N N 0.442 119.123 118.700 -0.031 0.000 2.381 81 N HA -0.114 4.626 4.740 0.001 0.000 0.182 81 N C 1.553 176.992 175.510 -0.119 0.000 1.025 81 N CA 0.699 53.698 53.050 -0.086 0.000 0.888 81 N CB 0.051 38.461 38.487 -0.129 0.000 0.965 81 N HN 0.355 nan 8.380 nan 0.000 0.438 82 Q N -0.326 119.387 119.800 -0.145 0.000 2.451 82 Q HA 0.068 4.408 4.340 0.001 0.000 0.206 82 Q C 0.864 176.885 176.000 0.033 0.000 0.947 82 Q CA 0.653 56.398 55.803 -0.096 0.000 0.937 82 Q CB 0.282 28.965 28.738 -0.092 0.000 1.025 82 Q HN 0.546 nan 8.270 nan 0.000 0.511 83 G N 1.040 109.873 108.800 0.055 0.000 2.137 83 G HA2 -0.238 3.723 3.960 0.001 0.000 0.237 83 G HA3 -0.238 3.723 3.960 0.001 0.000 0.237 83 G C 0.222 175.180 174.900 0.097 0.000 1.002 83 G CA 0.581 45.720 45.100 0.064 0.000 0.702 83 G HN 0.339 nan 8.290 nan 0.000 0.515 84 S N -1.307 114.490 115.700 0.162 0.000 2.758 84 S HA 0.816 5.287 4.470 0.001 0.000 0.292 84 S C 0.276 174.962 174.600 0.144 0.000 1.131 84 S CA 0.459 58.750 58.200 0.152 0.000 0.997 84 S CB 1.399 64.728 63.200 0.215 0.000 1.111 84 S HN 0.454 nan 8.310 nan 0.000 0.552 85 T N 3.971 118.589 114.554 0.107 0.000 2.842 85 T HA 0.506 4.857 4.350 0.001 0.000 0.308 85 T C -2.623 172.205 174.700 0.213 0.000 1.041 85 T CA -0.889 61.304 62.100 0.155 0.000 0.964 85 T CB 1.414 70.367 68.868 0.142 0.000 0.972 85 T HN 0.457 nan 8.240 nan 0.000 0.460 86 P HA 0.354 nan 4.420 nan 0.000 0.282 86 P C 0.284 177.536 177.300 -0.081 0.000 1.259 86 P CA -0.747 62.394 63.100 0.069 0.000 0.826 86 P CB 1.401 33.239 31.700 0.229 0.000 1.064 87 F N 1.818 121.355 119.950 -0.690 0.000 2.164 87 F HA 0.107 4.635 4.527 0.001 0.000 0.287 87 F C 0.876 176.386 175.800 -0.483 0.000 1.086 87 F CA 0.789 58.160 58.000 -1.049 0.000 1.249 87 F CB -0.943 36.931 39.000 -1.877 0.000 1.059 87 F HN 0.287 nan 8.300 nan 0.000 0.490 88 H N 1.232 120.143 119.070 -0.266 0.000 2.732 88 H HA 0.086 4.643 4.556 0.001 0.000 0.351 88 H C 1.284 176.537 175.328 -0.125 0.000 1.090 88 H CA 0.367 56.291 56.048 -0.207 0.000 1.431 88 H CB 0.561 30.456 29.762 0.222 0.000 1.447 88 H HN 0.171 nan 8.280 nan 0.000 0.582 89 E N 1.314 121.498 120.200 -0.027 0.000 2.152 89 E HA -0.012 4.339 4.350 0.001 0.000 0.192 89 E C 0.126 176.763 176.600 0.061 0.000 0.983 89 E CA 0.642 57.040 56.400 -0.004 0.000 0.818 89 E CB 0.432 30.109 29.700 -0.038 0.000 0.758 89 E HN 0.268 nan 8.360 nan 0.000 0.467 90 V N -1.115 118.860 119.914 0.102 0.000 3.225 90 V HA 0.573 4.694 4.120 0.001 0.000 0.293 90 V C -1.938 174.189 176.094 0.055 0.000 1.405 90 V CA -0.480 61.861 62.300 0.068 0.000 1.038 90 V CB 2.071 33.909 31.823 0.026 0.000 1.123 90 V HN -0.000 nan 8.190 nan 0.000 0.447 91 A N 3.402 126.173 122.820 -0.083 0.000 2.288 91 A HA 0.871 5.192 4.320 0.001 0.000 0.320 91 A C -0.511 177.048 177.584 -0.041 0.000 1.217 91 A CA -0.415 51.389 52.037 -0.389 0.000 0.840 91 A CB 0.871 19.239 19.000 -1.053 0.000 1.179 91 A HN 0.851 nan 8.150 nan 0.000 0.504 92 E N 1.331 121.569 120.200 0.064 0.000 2.199 92 E HA 0.526 4.876 4.350 0.001 0.000 0.265 92 E C -1.463 175.233 176.600 0.160 0.000 0.882 92 E CA -0.490 55.973 56.400 0.104 0.000 0.759 92 E CB 2.182 31.911 29.700 0.047 0.000 1.148 92 E HN 0.387 nan 8.360 nan 0.000 0.412 93 V N 4.495 124.525 119.914 0.194 0.000 2.350 93 V HA 0.322 4.442 4.120 0.001 0.000 0.285 93 V C -0.632 175.638 176.094 0.293 0.000 1.014 93 V CA -0.742 61.704 62.300 0.244 0.000 0.831 93 V CB 1.417 33.415 31.823 0.292 0.000 1.000 93 V HN 0.403 nan 8.190 nan 0.000 0.433 94 V N 6.679 126.758 119.914 0.276 0.000 2.448 94 V HA 0.731 4.852 4.120 0.001 0.000 0.295 94 V C -0.526 175.790 176.094 0.370 0.000 1.025 94 V CA -0.564 61.893 62.300 0.262 0.000 0.859 94 V CB 1.261 33.176 31.823 0.155 0.000 0.988 94 V HN 0.797 nan 8.190 nan 0.000 0.431 95 F N 1.027 121.043 119.950 0.110 0.000 2.654 95 F HA 0.692 5.220 4.527 0.001 0.000 0.308 95 F C -1.039 174.776 175.800 0.024 0.000 1.108 95 F CA -1.435 56.598 58.000 0.054 0.000 0.957 95 F CB 1.453 40.453 39.000 0.001 0.000 1.309 95 F HN 0.385 nan 8.300 nan 0.000 0.446 96 D N 2.157 122.561 120.400 0.005 0.000 2.316 96 D HA 0.503 5.144 4.640 0.001 0.000 0.245 96 D C -0.454 175.598 176.300 -0.414 0.000 1.171 96 D CA 0.158 54.043 54.000 -0.192 0.000 0.856 96 D CB 1.517 42.279 40.800 -0.065 0.000 1.090 96 D HN 0.962 nan 8.370 nan 0.000 0.476 97 A N 4.256 126.801 122.820 -0.458 0.000 2.331 97 A HA 0.386 4.707 4.320 0.001 0.000 0.283 97 A C -0.630 176.694 177.584 -0.433 0.000 1.142 97 A CA -0.367 51.388 52.037 -0.469 0.000 0.812 97 A CB 0.168 18.722 19.000 -0.743 0.000 1.074 97 A HN 0.756 nan 8.150 nan 0.000 0.497 98 H N 3.231 122.443 119.070 0.236 0.000 2.675 98 H HA 0.304 4.861 4.556 0.001 0.000 0.258 98 H C -2.135 173.296 175.328 0.171 0.000 1.271 98 H CA -1.694 54.440 56.048 0.143 0.000 1.462 98 H CB 1.094 30.935 29.762 0.132 0.000 1.467 98 H HN 0.498 nan 8.280 nan 0.000 0.501 99 P HA -0.082 nan 4.420 nan 0.000 0.245 99 P C 0.311 177.635 177.300 0.040 0.000 1.206 99 P CA 0.214 63.404 63.100 0.150 0.000 0.781 99 P CB 0.336 32.109 31.700 0.123 0.000 0.994 100 E N 1.174 121.394 120.200 0.034 0.000 2.437 100 E HA 0.098 4.449 4.350 0.001 0.000 0.263 100 E C 0.665 177.206 176.600 -0.098 0.000 1.030 100 E CA 0.596 56.987 56.400 -0.014 0.000 0.934 100 E CB -0.555 29.141 29.700 -0.007 0.000 0.943 100 E HN 0.183 nan 8.360 nan 0.000 0.444 101 G N 3.632 112.353 108.800 -0.131 0.000 2.256 101 G HA2 -0.312 3.649 3.960 0.001 0.000 0.272 101 G HA3 -0.312 3.649 3.960 0.001 0.000 0.272 101 G C 0.252 174.723 174.900 -0.715 0.000 1.076 101 G CA 1.157 46.057 45.100 -0.332 0.000 0.882 101 G HN 1.594 nan 8.290 nan 0.000 0.497 102 H N -3.104 115.915 119.070 -0.084 0.000 2.594 102 H HA -0.257 4.300 4.556 0.001 0.000 0.316 102 H C 0.505 175.534 175.328 -0.499 0.000 1.107 102 H CA 1.645 57.573 56.048 -0.199 0.000 1.133 102 H CB -1.506 28.259 29.762 0.005 0.000 1.459 102 H HN 0.992 nan 8.280 nan 0.000 0.411 103 R N 1.969 122.202 120.500 -0.445 0.000 2.234 103 R HA 0.362 4.702 4.340 0.001 0.000 0.324 103 R C -0.847 175.142 176.300 -0.518 0.000 1.054 103 R CA -0.654 55.198 56.100 -0.414 0.000 0.912 103 R CB 0.506 30.654 30.300 -0.254 0.000 1.030 103 R HN 0.616 nan 8.270 nan 0.000 0.455 104 H N 2.525 121.553 119.070 -0.071 0.000 2.573 104 H HA 0.306 4.862 4.556 0.001 0.000 0.351 104 H C -1.240 173.972 175.328 -0.192 0.000 1.163 104 H CA -0.430 55.605 56.048 -0.021 0.000 1.205 104 H CB 1.196 30.961 29.762 0.006 0.000 1.605 104 H HN 0.467 nan 8.280 nan 0.000 0.525 105 Y N 0.332 120.703 120.300 0.118 0.000 2.364 105 Y HA 0.388 4.939 4.550 0.001 0.000 0.340 105 Y C -0.070 175.812 175.900 -0.030 0.000 0.975 105 Y CA -0.677 57.433 58.100 0.017 0.000 1.089 105 Y CB 1.983 40.438 38.460 -0.010 0.000 1.192 105 Y HN 0.564 nan 8.280 nan 0.000 0.454 106 T N 5.160 119.762 114.554 0.080 0.000 2.786 106 T HA 0.370 4.721 4.350 0.001 0.000 0.283 106 T C -0.899 173.810 174.700 0.015 0.000 0.992 106 T CA -0.602 61.519 62.100 0.035 0.000 0.954 106 T CB 0.471 69.345 68.868 0.010 0.000 0.934 106 T HN 0.158 nan 8.240 nan 0.000 0.440 107 L N 3.694 124.925 121.223 0.013 0.000 2.268 107 L HA 0.587 4.927 4.340 0.001 0.000 0.289 107 L C 0.575 177.434 176.870 -0.017 0.000 1.064 107 L CA -0.573 54.265 54.840 -0.003 0.000 0.824 107 L CB -0.049 42.052 42.059 0.071 0.000 1.202 107 L HN 0.784 nan 8.230 nan 0.000 0.433 108 A N 4.363 127.157 122.820 -0.043 0.000 2.309 108 A HA 0.709 5.030 4.320 0.001 0.000 0.298 108 A C -0.804 176.709 177.584 -0.118 0.000 1.165 108 A CA -0.359 51.639 52.037 -0.065 0.000 0.821 108 A CB 0.727 19.704 19.000 -0.038 0.000 1.102 108 A HN 0.545 nan 8.150 nan 0.000 0.500 109 L N 2.835 123.953 121.223 -0.176 0.000 2.441 109 L HA 0.562 4.903 4.340 0.001 0.000 0.270 109 L C -1.432 175.340 176.870 -0.164 0.000 0.973 109 L CA -0.468 54.220 54.840 -0.254 0.000 0.842 109 L CB 1.816 43.523 42.059 -0.587 0.000 1.239 109 L HN 0.642 nan 8.230 nan 0.000 0.406 110 L N 6.065 127.251 121.223 -0.061 0.000 2.265 110 L HA 0.625 4.966 4.340 0.001 0.000 0.289 110 L C -1.399 175.517 176.870 0.078 0.000 1.033 110 L CA -0.053 54.789 54.840 0.004 0.000 0.814 110 L CB 0.992 43.071 42.059 0.033 0.000 1.203 110 L HN 0.549 nan 8.230 nan 0.000 0.423 111 L N 4.585 125.874 121.223 0.110 0.000 2.322 111 L HA 0.687 5.028 4.340 0.001 0.000 0.281 111 L C -0.055 177.136 176.870 0.534 0.000 1.014 111 L CA -0.320 54.706 54.840 0.310 0.000 0.815 111 L CB 1.739 43.934 42.059 0.225 0.000 1.247 111 L HN 0.606 nan 8.230 nan 0.000 0.421 112 S N 1.944 117.928 115.700 0.472 0.000 2.599 112 S HA 0.445 4.915 4.470 0.001 0.000 0.287 112 S C -2.079 172.382 174.600 -0.230 0.000 1.105 112 S CA -1.008 57.293 58.200 0.168 0.000 0.899 112 S CB 2.400 65.651 63.200 0.084 0.000 1.100 112 S HN 0.343 nan 8.310 nan 0.000 0.482 113 P HA -0.027 nan 4.420 nan 0.000 0.216 113 P C 0.321 177.557 177.300 -0.105 0.000 1.153 113 P CA 1.336 63.874 63.100 -0.937 0.000 0.858 113 P CB 0.085 31.392 31.700 -0.655 0.000 0.789 114 F N -1.546 118.303 119.950 -0.168 0.000 2.708 114 F HA 0.397 4.924 4.527 0.001 0.000 0.300 114 F C 0.636 176.422 175.800 -0.024 0.000 1.118 114 F CA -0.018 57.934 58.000 -0.079 0.000 1.307 114 F CB 0.293 39.193 39.000 -0.168 0.000 0.986 114 F HN -0.243 nan 8.300 nan 0.000 0.522 115 S N -0.091 115.729 115.700 0.200 0.000 2.542 115 S HA 0.583 5.053 4.470 0.001 0.000 0.276 115 S C -1.718 173.026 174.600 0.240 0.000 1.148 115 S CA -0.459 57.850 58.200 0.182 0.000 0.886 115 S CB 0.710 63.958 63.200 0.079 0.000 1.109 115 S HN 0.156 nan 8.310 nan 0.000 0.458 116 Y N -0.147 120.201 120.300 0.080 0.000 2.553 116 Y HA 0.823 5.374 4.550 0.001 0.000 0.347 116 Y C -0.687 175.192 175.900 -0.036 0.000 1.019 116 Y CA -0.908 57.185 58.100 -0.012 0.000 1.032 116 Y CB 1.261 39.656 38.460 -0.108 0.000 1.284 116 Y HN 0.386 nan 8.280 nan 0.000 0.466 117 T N 2.259 116.924 114.554 0.184 0.000 2.792 117 T HA 0.409 4.760 4.350 0.001 0.000 0.280 117 T C -0.764 174.001 174.700 0.108 0.000 0.990 117 T CA -0.633 61.525 62.100 0.097 0.000 0.960 117 T CB 1.138 70.034 68.868 0.047 0.000 0.939 117 T HN 0.833 nan 8.240 nan 0.000 0.439 118 T N 2.847 117.466 114.554 0.108 0.000 2.772 118 T HA 0.586 4.936 4.350 0.001 0.000 0.288 118 T C -0.411 174.305 174.700 0.027 0.000 0.994 118 T CA -0.321 61.812 62.100 0.054 0.000 0.951 118 T CB 0.440 69.367 68.868 0.099 0.000 0.933 118 T HN 0.504 nan 8.240 nan 0.000 0.447 119 T N 3.767 118.319 114.554 -0.003 0.000 2.908 119 T HA 0.801 5.152 4.350 0.001 0.000 0.290 119 T C -0.705 173.985 174.700 -0.016 0.000 1.034 119 T CA -0.675 61.424 62.100 -0.001 0.000 1.010 119 T CB 1.612 70.479 68.868 -0.001 0.000 1.068 119 T HN 0.903 nan 8.240 nan 0.000 0.481 120 A N 1.623 124.437 122.820 -0.010 0.000 2.355 120 A HA 0.786 5.106 4.320 0.001 0.000 0.317 120 A C -0.986 176.596 177.584 -0.003 0.000 1.094 120 A CA -0.628 51.400 52.037 -0.015 0.000 0.764 120 A CB 1.173 20.161 19.000 -0.020 0.000 1.230 120 A HN 0.642 nan 8.150 nan 0.000 0.448 121 V N 3.304 123.212 119.914 -0.008 0.000 2.378 121 V HA 0.355 4.476 4.120 0.001 0.000 0.288 121 V C 0.760 176.812 176.094 -0.070 0.000 1.016 121 V CA -0.094 62.191 62.300 -0.024 0.000 0.840 121 V CB 1.377 33.192 31.823 -0.014 0.000 0.994 121 V HN 1.096 nan 8.190 nan 0.000 0.431 122 V N 1.245 121.092 119.914 -0.111 0.000 3.483 122 V HA 0.490 4.611 4.120 0.001 0.000 0.301 122 V C 0.460 176.460 176.094 -0.157 0.000 1.389 122 V CA 0.277 62.430 62.300 -0.246 0.000 1.101 122 V CB 0.425 32.068 31.823 -0.301 0.000 0.971 122 V HN 0.679 nan 8.190 nan 0.000 0.434 123 S N 0.050 115.706 115.700 -0.072 0.000 2.533 123 S HA 0.456 4.926 4.470 0.001 0.000 0.271 123 S C 0.820 175.421 174.600 0.001 0.000 1.143 123 S CA 0.296 58.483 58.200 -0.022 0.000 0.891 123 S CB 2.069 65.252 63.200 -0.028 0.000 1.105 123 S HN 0.687 nan 8.310 nan 0.000 0.468 124 S N 1.972 117.686 115.700 0.023 0.000 2.515 124 S HA 0.147 4.618 4.470 0.001 0.000 0.231 124 S C 0.747 175.361 174.600 0.024 0.000 0.987 124 S CA 0.745 58.954 58.200 0.016 0.000 0.936 124 S CB -0.806 62.399 63.200 0.009 0.000 0.766 124 S HN 1.371 nan 8.310 nan 0.000 0.528 125 V N -1.914 118.019 119.914 0.031 0.000 3.040 125 V HA 0.559 4.679 4.120 0.001 0.000 0.312 125 V C -0.167 175.965 176.094 0.063 0.000 1.115 125 V CA -1.240 61.092 62.300 0.053 0.000 0.998 125 V CB 1.343 33.197 31.823 0.052 0.000 1.042 125 V HN 0.383 nan 8.190 nan 0.000 0.433 126 H N 1.449 120.521 119.070 0.004 0.000 2.603 126 H HA 0.709 5.266 4.556 0.001 0.000 0.370 126 H C -0.753 174.578 175.328 0.005 0.000 1.225 126 H CA 0.509 56.559 56.048 0.003 0.000 1.410 126 H CB 1.745 31.509 29.762 0.003 0.000 1.495 126 H HN 0.900 nan 8.280 nan 0.000 0.602 127 E N 0.000 119.900 120.200 -0.500 0.000 2.725 127 E HA 0.000 4.351 4.350 0.001 0.000 0.291 127 E CA 0.000 56.307 56.400 -0.155 0.000 0.976 127 E CB 0.000 29.662 29.700 -0.063 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440