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 3ng5_1_A DATA FIRST_RESID 9 DATA SEQUENCE KCPLMVKVLD AVRGSPAINV AMHVFRKAAD DTWEPFASGK TSESGELHGL DATA SEQUENCE TTEEEFVEGI YKVEIDTKSY WKALGISPFH EHAEVVFTAN DSGPRRYTIA DATA SEQUENCE ALLSPYSYST TAVVTNP 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.620 176.600 0.034 0.000 0.988 9 K CA 0.000 56.300 56.287 0.022 0.000 0.838 9 K CB 0.000 32.505 32.500 0.009 0.000 1.064 10 C N 5.422 124.742 119.300 0.034 0.000 2.303 10 C HA 0.539 5.002 4.460 0.005 0.000 0.341 10 C C -1.377 173.644 174.990 0.051 0.000 1.244 10 C CA -1.460 57.584 59.018 0.042 0.000 1.765 10 C CB 0.787 28.566 27.740 0.065 0.000 2.379 10 C HN 0.407 nan 8.230 nan 0.000 0.530 11 P HA 0.160 nan 4.420 nan 0.000 0.257 11 P C -0.341 177.005 177.300 0.077 0.000 1.241 11 P CA 0.343 63.514 63.100 0.120 0.000 0.816 11 P CB 0.249 32.099 31.700 0.251 0.000 1.150 12 L N 1.479 122.651 121.223 -0.085 0.000 2.596 12 L HA 0.456 4.799 4.340 0.005 0.000 0.265 12 L C -0.922 175.882 176.870 -0.110 0.000 0.962 12 L CA -0.748 54.004 54.840 -0.147 0.000 0.891 12 L CB 1.420 43.170 42.059 -0.515 0.000 1.248 12 L HN -0.141 nan 8.230 nan 0.000 0.410 13 M N 4.022 123.573 119.600 -0.081 0.000 2.593 13 M HA 0.878 5.361 4.480 0.005 0.000 0.290 13 M C -1.648 174.549 176.300 -0.172 0.000 1.244 13 M CA -0.936 54.261 55.300 -0.171 0.000 0.857 13 M CB 2.247 34.725 32.600 -0.203 0.000 1.738 13 M HN 0.174 nan 8.290 nan 0.000 0.461 14 V N 1.502 121.275 119.914 -0.236 0.000 2.656 14 V HA 0.628 4.751 4.120 0.005 0.000 0.307 14 V C -0.562 175.412 176.094 -0.200 0.000 1.051 14 V CA -0.675 61.518 62.300 -0.178 0.000 0.893 14 V CB 2.022 33.754 31.823 -0.152 0.000 0.999 14 V HN 0.793 nan 8.190 nan 0.000 0.426 15 K N 2.910 123.223 120.400 -0.145 0.000 2.376 15 K HA 0.735 5.058 4.320 0.005 0.000 0.257 15 K C -1.623 174.908 176.600 -0.115 0.000 0.939 15 K CA -0.425 55.789 56.287 -0.122 0.000 0.809 15 K CB 1.975 34.426 32.500 -0.081 0.000 1.121 15 K HN 0.496 nan 8.250 nan 0.000 0.425 16 V N 5.608 125.443 119.914 -0.131 0.000 2.531 16 V HA 0.515 4.638 4.120 0.005 0.000 0.301 16 V C -0.156 175.853 176.094 -0.142 0.000 1.034 16 V CA -0.932 61.274 62.300 -0.157 0.000 0.865 16 V CB 1.791 33.469 31.823 -0.242 0.000 0.995 16 V HN 0.588 nan 8.190 nan 0.000 0.424 17 L N 3.058 124.220 121.223 -0.103 0.000 2.330 17 L HA 0.651 4.994 4.340 0.005 0.000 0.271 17 L C -0.598 176.244 176.870 -0.046 0.000 1.013 17 L CA -0.586 54.218 54.840 -0.060 0.000 0.816 17 L CB 2.136 44.189 42.059 -0.011 0.000 1.287 17 L HN 0.567 nan 8.230 nan 0.000 0.435 18 D N 1.175 121.575 120.400 -0.000 0.000 2.373 18 D HA 0.338 4.981 4.640 0.005 0.000 0.227 18 D C 0.432 176.833 176.300 0.168 0.000 1.091 18 D CA -0.318 53.740 54.000 0.097 0.000 0.840 18 D CB 2.203 43.072 40.800 0.114 0.000 1.060 18 D HN 0.613 nan 8.370 nan 0.000 0.502 19 A N 3.406 126.362 122.820 0.227 0.000 2.119 19 A HA -0.003 4.320 4.320 0.005 0.000 0.216 19 A C 1.980 179.676 177.584 0.187 0.000 1.152 19 A CA 0.542 52.687 52.037 0.181 0.000 0.708 19 A CB 0.076 19.176 19.000 0.167 0.000 0.805 19 A HN 0.492 nan 8.150 nan 0.000 0.460 20 V N -0.652 119.427 119.914 0.275 0.000 2.407 20 V HA -0.083 4.041 4.120 0.005 0.000 0.245 20 V C 2.556 178.756 176.094 0.176 0.000 1.041 20 V CA 2.058 64.495 62.300 0.229 0.000 1.040 20 V CB -0.494 31.523 31.823 0.324 0.000 0.671 20 V HN 0.511 nan 8.190 nan 0.000 0.455 21 R N 0.323 120.936 120.500 0.188 0.000 2.223 21 R HA 0.232 4.575 4.340 0.005 0.000 0.198 21 R C 1.316 177.672 176.300 0.095 0.000 0.984 21 R CA 0.604 56.782 56.100 0.130 0.000 1.018 21 R CB -0.017 30.362 30.300 0.131 0.000 0.945 21 R HN 0.498 nan 8.270 nan 0.000 0.479 22 G N 0.633 109.491 108.800 0.096 0.000 2.291 22 G HA2 -0.236 3.727 3.960 0.005 0.000 0.271 22 G HA3 -0.236 3.727 3.960 0.005 0.000 0.271 22 G C -0.413 174.520 174.900 0.055 0.000 1.099 22 G CA 0.501 45.642 45.100 0.068 0.000 0.919 22 G HN 0.644 nan 8.290 nan 0.000 0.496 23 S N -1.384 114.350 115.700 0.057 0.000 2.596 23 S HA 0.881 5.354 4.470 0.005 0.000 0.270 23 S C -2.987 171.627 174.600 0.023 0.000 1.155 23 S CA -1.009 57.215 58.200 0.040 0.000 0.827 23 S CB 3.064 66.293 63.200 0.048 0.000 1.130 23 S HN 0.344 nan 8.310 nan 0.000 0.467 24 P HA 0.299 nan 4.420 nan 0.000 0.269 24 P C -0.694 176.587 177.300 -0.032 0.000 1.209 24 P CA 0.002 63.089 63.100 -0.022 0.000 0.776 24 P CB 0.257 31.947 31.700 -0.017 0.000 0.876 25 A N 4.459 127.208 122.820 -0.119 0.000 2.310 25 A HA 0.424 4.747 4.320 0.005 0.000 0.300 25 A C 0.249 177.759 177.584 -0.123 0.000 1.269 25 A CA -0.482 51.423 52.037 -0.221 0.000 0.909 25 A CB -0.535 18.062 19.000 -0.673 0.000 1.144 25 A HN 0.337 nan 8.150 nan 0.000 0.540 26 I N 2.289 122.892 120.570 0.054 0.000 2.428 26 I HA 0.253 4.426 4.170 0.005 0.000 0.296 26 I C 0.536 176.696 176.117 0.071 0.000 0.985 26 I CA -0.419 60.904 61.300 0.038 0.000 1.260 26 I CB 0.465 38.490 38.000 0.041 0.000 1.389 26 I HN 0.753 nan 8.210 nan 0.000 0.484 27 N N 2.238 120.944 118.700 0.011 0.000 2.754 27 N HA -0.136 4.607 4.740 0.005 0.000 0.248 27 N C -0.572 174.950 175.510 0.019 0.000 1.093 27 N CA 0.331 53.385 53.050 0.007 0.000 0.699 27 N CB -0.982 37.514 38.487 0.015 0.000 1.016 27 N HN 0.347 nan 8.380 nan 0.000 0.552 28 V N 0.698 120.590 119.914 -0.038 0.000 2.427 28 V HA 0.472 4.595 4.120 0.005 0.000 0.268 28 V C 1.139 177.166 176.094 -0.111 0.000 1.046 28 V CA -0.550 61.699 62.300 -0.085 0.000 0.970 28 V CB 1.250 32.922 31.823 -0.251 0.000 1.001 28 V HN 0.379 nan 8.190 nan 0.000 0.476 29 A N 7.075 129.838 122.820 -0.095 0.000 2.407 29 A HA 0.747 5.071 4.320 0.005 0.000 0.248 29 A C -0.174 177.258 177.584 -0.253 0.000 1.082 29 A CA -0.090 51.845 52.037 -0.170 0.000 0.785 29 A CB 0.336 19.262 19.000 -0.124 0.000 1.020 29 A HN 0.835 nan 8.150 nan 0.000 0.489 30 M N 1.783 121.145 119.600 -0.396 0.000 2.501 30 M HA 0.394 4.877 4.480 0.005 0.000 0.293 30 M C -1.347 174.568 176.300 -0.642 0.000 1.192 30 M CA -0.331 54.738 55.300 -0.386 0.000 0.886 30 M CB 2.395 34.861 32.600 -0.225 0.000 1.710 30 M HN 0.825 nan 8.290 nan 0.000 0.457 31 H N 1.362 120.389 119.070 -0.072 0.000 2.589 31 H HA 0.568 5.129 4.556 0.008 0.000 0.351 31 H C -1.350 173.881 175.328 -0.162 0.000 1.074 31 H CA -0.661 55.292 56.048 -0.159 0.000 1.203 31 H CB 1.953 31.624 29.762 -0.152 0.000 1.558 31 H HN 0.339 nan 8.280 nan 0.000 0.522 32 V N 4.139 123.968 119.914 -0.141 0.000 2.483 32 V HA 0.356 4.479 4.120 0.005 0.000 0.295 32 V C -0.417 175.544 176.094 -0.222 0.000 1.035 32 V CA -0.556 61.739 62.300 -0.008 0.000 0.896 32 V CB 0.905 32.840 31.823 0.185 0.000 0.986 32 V HN 0.448 nan 8.190 nan 0.000 0.447 33 F N 2.560 122.567 119.950 0.096 0.000 2.579 33 F HA 0.747 5.276 4.527 0.004 0.000 0.324 33 F C 0.179 176.061 175.800 0.138 0.000 1.058 33 F CA -0.889 57.200 58.000 0.148 0.000 0.944 33 F CB 1.824 40.843 39.000 0.030 0.000 1.245 33 F HN 0.310 nan 8.300 nan 0.000 0.477 34 R N 1.531 122.211 120.500 0.300 0.000 2.621 34 R HA 0.392 4.735 4.340 0.005 0.000 0.292 34 R C -1.075 175.233 176.300 0.013 0.000 0.969 34 R CA -0.913 55.089 56.100 -0.163 0.000 0.887 34 R CB 1.666 31.631 30.300 -0.557 0.000 1.180 34 R HN 0.717 nan 8.270 nan 0.000 0.450 35 K N 2.531 122.788 120.400 -0.238 0.000 2.379 35 K HA 0.258 4.581 4.320 0.005 0.000 0.284 35 K C -0.483 175.925 176.600 -0.320 0.000 1.044 35 K CA -0.047 55.935 56.287 -0.508 0.000 0.974 35 K CB 1.053 33.080 32.500 -0.788 0.000 0.962 35 K HN 0.658 nan 8.250 nan 0.000 0.474 36 A N 3.231 125.902 122.820 -0.248 0.000 2.259 36 A HA 0.435 4.759 4.320 0.005 0.000 0.278 36 A C 1.130 178.615 177.584 -0.166 0.000 1.107 36 A CA 0.338 52.282 52.037 -0.155 0.000 0.828 36 A CB 0.480 19.427 19.000 -0.089 0.000 1.111 36 A HN 0.924 nan 8.150 nan 0.000 0.498 37 A N 0.004 122.756 122.820 -0.114 0.000 2.024 37 A HA -0.152 4.171 4.320 0.005 0.000 0.220 37 A C 1.366 178.886 177.584 -0.106 0.000 1.164 37 A CA 2.143 54.119 52.037 -0.102 0.000 0.643 37 A CB -0.647 18.311 19.000 -0.069 0.000 0.806 37 A HN 0.881 nan 8.150 nan 0.000 0.451 38 D N -2.356 117.981 120.400 -0.104 0.000 2.328 38 D HA 0.059 4.703 4.640 0.005 0.000 0.226 38 D C 0.332 176.551 176.300 -0.135 0.000 1.066 38 D CA 0.806 54.748 54.000 -0.098 0.000 0.861 38 D CB -0.218 40.539 40.800 -0.071 0.000 0.912 38 D HN 0.375 nan 8.370 nan 0.000 0.521 39 D N -1.227 119.056 120.400 -0.195 0.000 2.876 39 D HA -0.167 4.476 4.640 0.005 0.000 0.196 39 D C -0.333 175.749 176.300 -0.363 0.000 1.014 39 D CA 1.570 55.407 54.000 -0.272 0.000 1.012 39 D CB -1.487 39.194 40.800 -0.198 0.000 1.080 39 D HN 0.504 nan 8.370 nan 0.000 0.438 40 T N -2.905 111.481 114.554 -0.280 0.000 2.918 40 T HA 0.529 4.883 4.350 0.005 0.000 0.283 40 T C 0.103 174.633 174.700 -0.284 0.000 1.001 40 T CA -0.595 61.355 62.100 -0.250 0.000 1.041 40 T CB 0.848 69.666 68.868 -0.082 0.000 1.028 40 T HN 0.237 nan 8.240 nan 0.000 0.511 41 W N 1.976 123.251 121.300 -0.041 0.000 2.416 41 W HA 0.346 5.011 4.660 0.008 0.000 0.318 41 W C 0.676 177.287 176.519 0.154 0.000 1.150 41 W CA -0.795 56.553 57.345 0.005 0.000 1.392 41 W CB 0.416 29.776 29.460 -0.165 0.000 1.311 41 W HN 0.824 nan 8.180 nan 0.000 0.436 42 E N 4.946 125.386 120.200 0.399 0.000 2.227 42 E HA 0.398 4.751 4.350 0.005 0.000 0.282 42 E C -2.408 174.412 176.600 0.367 0.000 1.015 42 E CA -2.459 54.130 56.400 0.315 0.000 0.823 42 E CB 1.141 30.945 29.700 0.173 0.000 1.081 42 E HN 0.052 nan 8.360 nan 0.000 0.396 43 P HA -0.055 nan 4.420 nan 0.000 0.264 43 P C -1.173 176.168 177.300 0.069 0.000 1.183 43 P CA 0.178 63.253 63.100 -0.042 0.000 0.763 43 P CB 0.251 31.917 31.700 -0.056 0.000 0.807 44 F N 2.819 122.670 119.950 -0.164 0.000 2.640 44 F HA 0.582 5.111 4.527 0.002 0.000 0.285 44 F C 0.104 175.876 175.800 -0.047 0.000 1.031 44 F CA 0.514 58.498 58.000 -0.027 0.000 1.240 44 F CB 0.524 39.581 39.000 0.094 0.000 1.011 44 F HN 0.401 nan 8.300 nan 0.000 0.656 45 A N -0.299 122.468 122.820 -0.088 0.000 2.586 45 A HA 0.668 4.991 4.320 0.005 0.000 0.291 45 A C -1.094 176.422 177.584 -0.114 0.000 1.062 45 A CA 0.065 52.009 52.037 -0.155 0.000 0.666 45 A CB 0.549 19.459 19.000 -0.151 0.000 1.281 45 A HN 0.489 nan 8.150 nan 0.000 0.421 46 S N -0.940 114.692 115.700 -0.114 0.000 2.643 46 S HA 1.000 5.473 4.470 0.005 0.000 0.270 46 S C -0.152 174.364 174.600 -0.139 0.000 1.166 46 S CA -0.054 58.064 58.200 -0.137 0.000 0.815 46 S CB 1.115 64.269 63.200 -0.077 0.000 1.139 46 S HN 2.745 nan 8.310 nan 0.000 0.472 47 G N 0.030 108.719 108.800 -0.184 0.000 2.320 47 G HA2 0.531 4.494 3.960 0.005 0.000 0.296 47 G HA3 0.531 4.494 3.960 0.005 0.000 0.296 47 G C -2.469 172.335 174.900 -0.161 0.000 1.306 47 G CA -0.964 44.052 45.100 -0.141 0.000 0.836 47 G HN 0.753 nan 8.290 nan 0.000 0.517 48 K N 0.093 120.423 120.400 -0.115 0.000 2.385 48 K HA 0.664 4.987 4.320 0.005 0.000 0.248 48 K C 0.084 176.628 176.600 -0.093 0.000 0.955 48 K CA -0.738 55.484 56.287 -0.107 0.000 0.816 48 K CB 2.115 34.571 32.500 -0.074 0.000 1.250 48 K HN 0.805 nan 8.250 nan 0.000 0.434 49 T N -0.995 113.498 114.554 -0.101 0.000 2.926 49 T HA 0.090 4.443 4.350 0.005 0.000 0.307 49 T C 0.757 175.425 174.700 -0.054 0.000 1.059 49 T CA -0.687 61.358 62.100 -0.092 0.000 1.122 49 T CB 0.730 69.527 68.868 -0.117 0.000 0.972 49 T HN 0.604 nan 8.240 nan 0.000 0.545 50 S N 1.877 117.555 115.700 -0.035 0.000 2.632 50 S HA 0.187 4.660 4.470 0.005 0.000 0.267 50 S C 1.245 175.838 174.600 -0.012 0.000 1.193 50 S CA -0.834 57.358 58.200 -0.013 0.000 1.003 50 S CB 0.333 63.538 63.200 0.009 0.000 1.073 50 S HN 0.759 nan 8.310 nan 0.000 0.553 51 E N 0.941 121.139 120.200 -0.003 0.000 2.265 51 E HA -0.092 4.261 4.350 0.005 0.000 0.196 51 E C 1.817 178.417 176.600 0.000 0.000 0.996 51 E CA 1.351 57.751 56.400 0.000 0.000 0.832 51 E CB -0.728 28.973 29.700 0.002 0.000 0.756 51 E HN 0.746 nan 8.360 nan 0.000 0.491 52 S N -0.684 115.017 115.700 0.002 0.000 2.577 52 S HA 0.332 4.806 4.470 0.005 0.000 0.219 52 S C 1.478 176.071 174.600 -0.013 0.000 0.962 52 S CA 0.276 58.478 58.200 0.004 0.000 0.921 52 S CB 0.219 63.433 63.200 0.022 0.000 0.789 52 S HN 0.303 nan 8.310 nan 0.000 0.497 53 G N 0.697 109.477 108.800 -0.032 0.000 2.168 53 G HA2 -0.252 3.711 3.960 0.005 0.000 0.257 53 G HA3 -0.252 3.711 3.960 0.005 0.000 0.257 53 G C -0.297 174.548 174.900 -0.092 0.000 0.997 53 G CA 0.384 45.441 45.100 -0.071 0.000 0.708 53 G HN 0.635 nan 8.290 nan 0.000 0.520 54 E N -1.164 118.992 120.200 -0.072 0.000 2.221 54 E HA 0.722 5.075 4.350 0.005 0.000 0.268 54 E C -0.789 175.706 176.600 -0.175 0.000 0.933 54 E CA -1.103 55.210 56.400 -0.144 0.000 0.809 54 E CB 2.225 31.885 29.700 -0.066 0.000 1.190 54 E HN 0.204 nan 8.360 nan 0.000 0.406 55 L N 2.347 123.382 121.223 -0.312 0.000 2.404 55 L HA 0.418 4.762 4.340 0.005 0.000 0.272 55 L C -1.630 175.022 176.870 -0.363 0.000 0.980 55 L CA -0.189 54.510 54.840 -0.236 0.000 0.836 55 L CB 0.956 42.910 42.059 -0.176 0.000 1.238 55 L HN 0.587 nan 8.230 nan 0.000 0.408 56 H N 2.612 121.645 119.070 -0.062 0.000 2.771 56 H HA 0.736 5.282 4.556 -0.016 0.000 0.367 56 H C 0.640 175.930 175.328 -0.064 0.000 1.172 56 H CA -0.211 55.802 56.048 -0.059 0.000 1.186 56 H CB 1.987 31.721 29.762 -0.047 0.000 1.790 56 H HN 0.796 nan 8.280 nan 0.000 0.556 57 G N 0.573 109.419 108.800 0.076 0.000 2.176 57 G HA2 -0.270 3.693 3.960 0.005 0.000 0.252 57 G HA3 -0.270 3.693 3.960 0.005 0.000 0.252 57 G C 0.684 175.558 174.900 -0.043 0.000 1.024 57 G CA 0.544 45.649 45.100 0.008 0.000 0.755 57 G HN 0.518 nan 8.290 nan 0.000 0.507 58 L N -1.115 120.067 121.223 -0.068 0.000 2.156 58 L HA 0.247 4.590 4.340 0.005 0.000 0.208 58 L C 1.688 178.482 176.870 -0.126 0.000 1.095 58 L CA 1.866 56.647 54.840 -0.099 0.000 0.770 58 L CB 0.111 42.112 42.059 -0.096 0.000 0.914 58 L HN 0.494 nan 8.230 nan 0.000 0.439 59 T N -2.302 112.188 114.554 -0.107 0.000 2.665 59 T HA 0.397 4.750 4.350 0.005 0.000 0.303 59 T C -0.937 173.748 174.700 -0.024 0.000 1.334 59 T CA -0.204 61.847 62.100 -0.081 0.000 1.011 59 T CB 1.566 70.440 68.868 0.010 0.000 1.573 59 T HN 0.112 nan 8.240 nan 0.000 0.492 60 T N -0.716 113.867 114.554 0.048 0.000 2.942 60 T HA 0.539 4.892 4.350 0.005 0.000 0.289 60 T C 0.932 175.722 174.700 0.150 0.000 1.044 60 T CA -0.436 61.707 62.100 0.072 0.000 1.023 60 T CB 1.728 70.630 68.868 0.056 0.000 1.123 60 T HN 0.670 nan 8.240 nan 0.000 0.512 61 E N 0.399 120.678 120.200 0.132 0.000 2.118 61 E HA -0.198 4.155 4.350 0.005 0.000 0.195 61 E C 1.861 178.569 176.600 0.180 0.000 0.992 61 E CA 1.824 58.327 56.400 0.171 0.000 0.804 61 E CB -0.089 29.681 29.700 0.117 0.000 0.741 61 E HN 0.850 nan 8.360 nan 0.000 0.458 62 E N 0.031 120.315 120.200 0.139 0.000 2.112 62 E HA -0.174 4.179 4.350 0.005 0.000 0.190 62 E C 1.916 178.613 176.600 0.162 0.000 0.979 62 E CA 1.138 57.612 56.400 0.125 0.000 0.814 62 E CB -0.076 29.676 29.700 0.086 0.000 0.762 62 E HN 0.380 nan 8.360 nan 0.000 0.460 63 E N -0.597 119.724 120.200 0.202 0.000 2.299 63 E HA -0.116 4.237 4.350 0.005 0.000 0.193 63 E C -0.088 176.780 176.600 0.447 0.000 0.998 63 E CA -0.026 56.533 56.400 0.264 0.000 0.851 63 E CB 0.055 29.877 29.700 0.203 0.000 0.795 63 E HN 0.188 nan 8.360 nan 0.000 0.492 64 F N 3.510 123.603 119.950 0.239 0.000 2.626 64 F HA 0.165 4.696 4.527 0.007 0.000 0.353 64 F C 0.003 175.893 175.800 0.151 0.000 1.230 64 F CA -1.278 56.851 58.000 0.216 0.000 1.298 64 F CB -0.404 38.666 39.000 0.117 0.000 1.670 64 F HN -0.207 nan 8.300 nan 0.000 0.633 65 V N 0.533 120.528 119.914 0.135 0.000 3.336 65 V HA 0.325 4.448 4.120 0.005 0.000 0.304 65 V C 0.754 176.800 176.094 -0.081 0.000 1.073 65 V CA -1.083 61.229 62.300 0.020 0.000 1.074 65 V CB 0.597 32.463 31.823 0.070 0.000 1.161 65 V HN 0.428 nan 8.190 nan 0.000 0.460 66 E N 0.723 120.885 120.200 -0.064 0.000 2.452 66 E HA 0.423 4.776 4.350 0.005 0.000 0.261 66 E C 0.052 176.622 176.600 -0.051 0.000 0.987 66 E CA 1.274 57.634 56.400 -0.066 0.000 0.926 66 E CB 0.526 30.202 29.700 -0.040 0.000 0.934 66 E HN 1.247 nan 8.360 nan 0.000 0.452 67 G N 2.943 111.718 108.800 -0.042 0.000 2.322 67 G HA2 0.292 4.255 3.960 0.005 0.000 0.295 67 G HA3 0.292 4.255 3.960 0.005 0.000 0.295 67 G C -1.247 173.527 174.900 -0.210 0.000 1.369 67 G CA -0.838 44.139 45.100 -0.205 0.000 0.821 67 G HN 0.464 nan 8.290 nan 0.000 0.536 68 I N 0.787 121.151 120.570 -0.344 0.000 2.336 68 I HA 0.471 4.644 4.170 0.005 0.000 0.292 68 I C -0.870 175.058 176.117 -0.314 0.000 0.991 68 I CA -0.615 60.549 61.300 -0.226 0.000 1.227 68 I CB 1.228 39.140 38.000 -0.146 0.000 1.366 68 I HN 0.386 nan 8.210 nan 0.000 0.466 69 Y N 4.809 124.898 120.300 -0.353 0.000 2.524 69 Y HA 0.549 5.105 4.550 0.010 0.000 0.344 69 Y C -0.101 175.618 175.900 -0.302 0.000 1.012 69 Y CA -0.919 56.971 58.100 -0.350 0.000 1.068 69 Y CB 1.956 40.001 38.460 -0.692 0.000 1.249 69 Y HN 0.378 nan 8.280 nan 0.000 0.468 70 K N 1.375 121.742 120.400 -0.054 0.000 2.471 70 K HA 0.704 5.027 4.320 0.005 0.000 0.252 70 K C -2.185 174.448 176.600 0.055 0.000 0.938 70 K CA -0.572 55.610 56.287 -0.176 0.000 0.796 70 K CB 1.431 33.421 32.500 -0.849 0.000 1.161 70 K HN 0.505 nan 8.250 nan 0.000 0.425 71 V N 3.913 123.899 119.914 0.119 0.000 2.370 71 V HA 0.289 4.412 4.120 0.005 0.000 0.283 71 V C -0.444 175.669 176.094 0.032 0.000 1.023 71 V CA -0.598 61.768 62.300 0.110 0.000 0.857 71 V CB 1.236 33.137 31.823 0.129 0.000 0.985 71 V HN 0.822 nan 8.190 nan 0.000 0.443 72 E N 5.508 125.729 120.200 0.036 0.000 2.129 72 E HA 0.506 4.859 4.350 0.005 0.000 0.268 72 E C -1.198 175.374 176.600 -0.047 0.000 0.900 72 E CA -0.619 55.753 56.400 -0.046 0.000 0.755 72 E CB 1.236 30.899 29.700 -0.062 0.000 1.117 72 E HN 0.670 nan 8.360 nan 0.000 0.410 73 I N 3.849 124.373 120.570 -0.076 0.000 2.312 73 I HA 0.105 4.278 4.170 0.005 0.000 0.290 73 I C 0.043 176.144 176.117 -0.027 0.000 1.008 73 I CA -0.645 60.598 61.300 -0.094 0.000 1.226 73 I CB 1.153 39.060 38.000 -0.156 0.000 1.371 73 I HN 0.491 nan 8.210 nan 0.000 0.468 74 D N 5.100 125.496 120.400 -0.007 0.000 2.545 74 D HA -0.001 4.642 4.640 0.005 0.000 0.227 74 D C 1.516 177.856 176.300 0.065 0.000 1.150 74 D CA -0.048 53.998 54.000 0.077 0.000 1.046 74 D CB 0.526 41.384 40.800 0.097 0.000 1.098 74 D HN 0.668 nan 8.370 nan 0.000 0.502 75 T N -0.215 114.382 114.554 0.072 0.000 2.867 75 T HA -0.169 4.184 4.350 0.005 0.000 0.268 75 T C 1.785 176.643 174.700 0.262 0.000 1.057 75 T CA 0.843 63.003 62.100 0.099 0.000 1.136 75 T CB 0.020 68.968 68.868 0.132 0.000 0.874 75 T HN 0.289 nan 8.240 nan 0.000 0.466 76 K N 1.092 121.634 120.400 0.237 0.000 2.025 76 K HA -0.052 4.271 4.320 0.005 0.000 0.207 76 K C 2.569 179.287 176.600 0.197 0.000 1.049 76 K CA 1.420 57.852 56.287 0.241 0.000 0.933 76 K CB -0.359 32.226 32.500 0.141 0.000 0.714 76 K HN 0.300 nan 8.250 nan 0.000 0.438 77 S N 0.090 115.874 115.700 0.139 0.000 2.383 77 S HA -0.183 4.290 4.470 0.005 0.000 0.229 77 S C 1.571 176.209 174.600 0.064 0.000 1.030 77 S CA 1.341 59.597 58.200 0.093 0.000 1.002 77 S CB -0.490 62.757 63.200 0.078 0.000 0.829 77 S HN 0.444 nan 8.310 nan 0.000 0.467 78 Y N 0.723 120.975 120.300 -0.079 0.000 2.097 78 Y HA -0.227 4.331 4.550 0.013 0.000 0.282 78 Y C 1.865 177.637 175.900 -0.214 0.000 1.152 78 Y CA 1.541 59.506 58.100 -0.225 0.000 1.136 78 Y CB -0.538 37.670 38.460 -0.420 0.000 0.975 78 Y HN 0.296 nan 8.280 nan 0.000 0.498 79 W N 0.685 122.008 121.300 0.039 0.000 2.409 79 W HA -0.104 4.559 4.660 0.006 0.000 0.299 79 W C 2.347 178.827 176.519 -0.066 0.000 1.203 79 W CA 0.756 58.081 57.345 -0.033 0.000 1.298 79 W CB -0.152 29.368 29.460 0.100 0.000 1.127 79 W HN -0.194 nan 8.180 nan 0.000 0.528 80 K N 0.424 120.934 120.400 0.184 0.000 2.063 80 K HA -0.139 4.184 4.320 0.005 0.000 0.208 80 K C 2.071 178.687 176.600 0.027 0.000 1.048 80 K CA 1.521 57.867 56.287 0.099 0.000 0.928 80 K CB -1.096 31.453 32.500 0.082 0.000 0.713 80 K HN 0.178 nan 8.250 nan 0.000 0.442 81 A N 0.852 123.650 122.820 -0.037 0.000 2.076 81 A HA -0.095 4.228 4.320 0.005 0.000 0.220 81 A C 1.991 179.520 177.584 -0.093 0.000 1.160 81 A CA 1.111 53.102 52.037 -0.078 0.000 0.653 81 A CB -0.375 18.548 19.000 -0.127 0.000 0.801 81 A HN 0.217 nan 8.150 nan 0.000 0.455 82 L N -1.677 119.485 121.223 -0.101 0.000 2.607 82 L HA 0.255 4.598 4.340 0.005 0.000 0.228 82 L C 1.573 178.461 176.870 0.031 0.000 1.123 82 L CA 0.497 55.302 54.840 -0.059 0.000 0.890 82 L CB 0.145 42.154 42.059 -0.085 0.000 1.103 82 L HN 0.550 nan 8.230 nan 0.000 0.468 83 G N 0.770 109.595 108.800 0.042 0.000 2.157 83 G HA2 -0.271 3.692 3.960 0.005 0.000 0.248 83 G HA3 -0.271 3.692 3.960 0.005 0.000 0.248 83 G C 0.146 175.096 174.900 0.082 0.000 0.979 83 G CA -0.152 44.980 45.100 0.054 0.000 0.650 83 G HN 0.269 nan 8.290 nan 0.000 0.529 84 I N 1.396 122.046 120.570 0.134 0.000 2.392 84 I HA 0.460 4.633 4.170 0.005 0.000 0.295 84 I C 0.169 176.368 176.117 0.138 0.000 0.985 84 I CA -0.616 60.769 61.300 0.140 0.000 1.221 84 I CB 2.000 40.119 38.000 0.199 0.000 1.366 84 I HN 0.019 nan 8.210 nan 0.000 0.467 85 S N 7.415 123.168 115.700 0.087 0.000 2.434 85 S HA 0.406 4.879 4.470 0.005 0.000 0.318 85 S C -2.136 172.481 174.600 0.027 0.000 1.062 85 S CA -1.028 57.216 58.200 0.073 0.000 1.116 85 S CB 0.508 63.748 63.200 0.068 0.000 0.977 85 S HN 0.437 nan 8.310 nan 0.000 0.480 86 P HA 0.406 nan 4.420 nan 0.000 0.287 86 P C 0.575 177.685 177.300 -0.318 0.000 1.296 86 P CA -0.798 62.169 63.100 -0.220 0.000 0.811 86 P CB 0.717 32.337 31.700 -0.133 0.000 1.211 87 F N -0.013 119.464 119.950 -0.789 0.000 2.149 87 F HA 0.050 4.579 4.527 0.004 0.000 0.294 87 F C 0.925 176.463 175.800 -0.436 0.000 1.095 87 F CA 1.053 58.572 58.000 -0.801 0.000 1.276 87 F CB -0.744 37.557 39.000 -1.165 0.000 1.023 87 F HN 0.248 nan 8.300 nan 0.000 0.480 88 H N 0.365 119.325 119.070 -0.183 0.000 2.505 88 H HA 0.190 4.751 4.556 0.008 0.000 0.351 88 H C 1.252 176.470 175.328 -0.183 0.000 1.151 88 H CA -0.177 55.750 56.048 -0.202 0.000 1.339 88 H CB 0.740 30.573 29.762 0.119 0.000 1.483 88 H HN 0.038 nan 8.280 nan 0.000 0.558 89 E N 1.375 121.470 120.200 -0.174 0.000 2.107 89 E HA -0.059 4.295 4.350 0.005 0.000 0.191 89 E C 0.349 176.891 176.600 -0.097 0.000 0.982 89 E CA 1.152 57.431 56.400 -0.201 0.000 0.809 89 E CB 0.170 29.647 29.700 -0.371 0.000 0.756 89 E HN 0.767 nan 8.360 nan 0.000 0.459 90 H N -3.130 115.975 119.070 0.058 0.000 2.887 90 H HA 0.650 5.208 4.556 0.004 0.000 0.290 90 H C -1.334 173.922 175.328 -0.119 0.000 1.429 90 H CA -0.858 55.184 56.048 -0.010 0.000 1.137 90 H CB 0.906 30.662 29.762 -0.010 0.000 1.824 90 H HN -0.039 nan 8.280 nan 0.000 0.520 91 A N 0.900 123.671 122.820 -0.081 0.000 2.318 91 A HA 0.511 4.834 4.320 0.005 0.000 0.324 91 A C -0.638 176.885 177.584 -0.102 0.000 1.170 91 A CA -0.653 51.128 52.037 -0.427 0.000 0.810 91 A CB 1.109 19.519 19.000 -0.984 0.000 1.198 91 A HN 0.616 nan 8.150 nan 0.000 0.484 92 E N 1.124 121.331 120.200 0.012 0.000 2.210 92 E HA 0.515 4.868 4.350 0.005 0.000 0.266 92 E C -1.441 175.198 176.600 0.064 0.000 0.883 92 E CA -0.687 55.731 56.400 0.030 0.000 0.761 92 E CB 2.427 32.156 29.700 0.048 0.000 1.156 92 E HN 0.365 nan 8.360 nan 0.000 0.412 93 V N 3.607 123.565 119.914 0.072 0.000 2.378 93 V HA 0.312 4.436 4.120 0.005 0.000 0.288 93 V C -0.443 175.805 176.094 0.256 0.000 1.016 93 V CA -0.780 61.613 62.300 0.155 0.000 0.840 93 V CB 1.510 33.410 31.823 0.127 0.000 0.994 93 V HN 0.407 nan 8.190 nan 0.000 0.431 94 V N 6.767 126.836 119.914 0.258 0.000 2.448 94 V HA 0.736 4.859 4.120 0.005 0.000 0.295 94 V C -0.514 175.801 176.094 0.367 0.000 1.025 94 V CA -0.488 61.955 62.300 0.239 0.000 0.859 94 V CB 1.246 33.170 31.823 0.169 0.000 0.988 94 V HN 0.828 nan 8.190 nan 0.000 0.431 95 F N 1.100 121.127 119.950 0.129 0.000 2.693 95 F HA 0.734 5.270 4.527 0.015 0.000 0.309 95 F C -0.428 175.436 175.800 0.106 0.000 1.129 95 F CA -0.925 57.133 58.000 0.097 0.000 0.948 95 F CB 1.223 40.255 39.000 0.054 0.000 1.315 95 F HN 0.238 nan 8.300 nan 0.000 0.447 96 T N 2.022 116.675 114.554 0.164 0.000 2.856 96 T HA 0.719 5.073 4.350 0.005 0.000 0.292 96 T C -0.212 174.561 174.700 0.123 0.000 0.980 96 T CA -0.006 62.131 62.100 0.061 0.000 1.091 96 T CB 1.119 70.029 68.868 0.070 0.000 0.936 96 T HN 0.928 nan 8.240 nan 0.000 0.503 97 A N 3.009 125.818 122.820 -0.018 0.000 2.350 97 A HA 0.684 5.007 4.320 0.005 0.000 0.324 97 A C 0.537 178.076 177.584 -0.074 0.000 1.118 97 A CA -0.952 51.000 52.037 -0.142 0.000 0.783 97 A CB 0.177 18.776 19.000 -0.669 0.000 1.236 97 A HN 0.987 nan 8.150 nan 0.000 0.457 98 N N 0.230 118.991 118.700 0.101 0.000 2.782 98 N HA -0.264 4.479 4.740 0.005 0.000 0.251 98 N C 0.209 175.738 175.510 0.032 0.000 1.101 98 N CA 1.131 54.211 53.050 0.050 0.000 0.764 98 N CB -0.714 37.709 38.487 -0.106 0.000 1.122 98 N HN 0.875 nan 8.380 nan 0.000 0.561 99 D N -0.899 119.533 120.400 0.054 0.000 2.224 99 D HA -0.023 4.620 4.640 0.005 0.000 0.205 99 D C 0.726 177.046 176.300 0.034 0.000 0.965 99 D CA 1.095 55.115 54.000 0.033 0.000 0.852 99 D CB -0.096 40.726 40.800 0.037 0.000 0.947 99 D HN 0.244 nan 8.370 nan 0.000 0.494 100 S N -0.463 115.265 115.700 0.047 0.000 2.561 100 S HA 0.597 5.071 4.470 0.005 0.000 0.245 100 S C 0.591 175.209 174.600 0.030 0.000 1.001 100 S CA -0.218 58.003 58.200 0.035 0.000 1.002 100 S CB 0.305 63.527 63.200 0.037 0.000 0.805 100 S HN 0.751 nan 8.310 nan 0.000 0.458 101 G N 2.831 111.649 108.800 0.030 0.000 2.612 101 G HA2 -0.066 3.898 3.960 0.005 0.000 0.686 101 G HA3 -0.066 3.898 3.960 0.005 0.000 0.686 101 G C -3.453 171.470 174.900 0.039 0.000 1.274 101 G CA -1.320 43.797 45.100 0.027 0.000 0.849 101 G HN 0.083 nan 8.290 nan 0.000 0.595 102 P HA 0.407 nan 4.420 nan 0.000 0.271 102 P C -0.435 176.891 177.300 0.043 0.000 1.216 102 P CA 0.137 63.274 63.100 0.061 0.000 0.771 102 P CB 0.887 32.625 31.700 0.064 0.000 0.864 103 R N 2.431 122.964 120.500 0.055 0.000 2.867 103 R HA 0.500 4.844 4.340 0.005 0.000 0.268 103 R C 0.208 176.426 176.300 -0.136 0.000 1.014 103 R CA -1.004 55.016 56.100 -0.133 0.000 0.946 103 R CB 1.577 31.647 30.300 -0.383 0.000 1.208 103 R HN 0.476 nan 8.270 nan 0.000 0.477 104 R N 1.442 121.804 120.500 -0.229 0.000 2.346 104 R HA 0.399 4.742 4.340 0.005 0.000 0.311 104 R C -0.717 175.405 176.300 -0.297 0.000 0.983 104 R CA -0.464 55.571 56.100 -0.108 0.000 0.880 104 R CB 0.670 30.943 30.300 -0.044 0.000 1.100 104 R HN 0.511 nan 8.270 nan 0.000 0.453 105 Y N 0.180 120.513 120.300 0.055 0.000 2.341 105 Y HA 0.286 4.837 4.550 0.002 0.000 0.338 105 Y C 0.285 176.147 175.900 -0.063 0.000 0.965 105 Y CA -0.518 57.576 58.100 -0.011 0.000 1.108 105 Y CB 2.395 40.863 38.460 0.014 0.000 1.180 105 Y HN 0.366 nan 8.280 nan 0.000 0.458 106 T N 5.294 119.868 114.554 0.033 0.000 2.786 106 T HA 0.478 4.831 4.350 0.005 0.000 0.283 106 T C -0.493 174.177 174.700 -0.049 0.000 0.992 106 T CA -0.541 61.548 62.100 -0.017 0.000 0.954 106 T CB 0.462 69.315 68.868 -0.025 0.000 0.934 106 T HN 0.270 nan 8.240 nan 0.000 0.440 107 I N 3.353 123.876 120.570 -0.078 0.000 2.312 107 I HA 0.529 4.703 4.170 0.005 0.000 0.290 107 I C 0.438 176.507 176.117 -0.079 0.000 1.008 107 I CA -0.905 60.336 61.300 -0.098 0.000 1.226 107 I CB 0.645 38.576 38.000 -0.115 0.000 1.371 107 I HN 0.652 nan 8.210 nan 0.000 0.468 108 A N 5.826 128.610 122.820 -0.059 0.000 2.304 108 A HA 0.879 5.203 4.320 0.005 0.000 0.323 108 A C -0.230 177.334 177.584 -0.032 0.000 1.195 108 A CA -0.486 51.522 52.037 -0.048 0.000 0.826 108 A CB 1.175 20.156 19.000 -0.031 0.000 1.184 108 A HN 0.801 nan 8.150 nan 0.000 0.496 109 A N 1.863 124.657 122.820 -0.044 0.000 2.371 109 A HA 0.696 5.019 4.320 0.005 0.000 0.311 109 A C -1.164 176.415 177.584 -0.008 0.000 1.068 109 A CA -0.443 51.581 52.037 -0.022 0.000 0.744 109 A CB 1.109 20.059 19.000 -0.084 0.000 1.239 109 A HN 1.521 nan 8.150 nan 0.000 0.435 110 L N 3.150 124.406 121.223 0.056 0.000 2.325 110 L HA 0.685 5.028 4.340 0.005 0.000 0.281 110 L C -1.332 175.631 176.870 0.155 0.000 1.004 110 L CA -0.232 54.654 54.840 0.076 0.000 0.823 110 L CB 1.092 43.197 42.059 0.076 0.000 1.236 110 L HN 0.619 nan 8.230 nan 0.000 0.415 111 L N 4.508 125.838 121.223 0.178 0.000 2.322 111 L HA 0.682 5.025 4.340 0.005 0.000 0.281 111 L C -0.145 177.049 176.870 0.540 0.000 1.014 111 L CA -0.364 54.689 54.840 0.355 0.000 0.815 111 L CB 1.745 43.966 42.059 0.271 0.000 1.247 111 L HN 0.639 nan 8.230 nan 0.000 0.421 112 S N 2.184 118.164 115.700 0.467 0.000 2.632 112 S HA 0.470 4.943 4.470 0.005 0.000 0.289 112 S C -2.061 172.484 174.600 -0.091 0.000 1.115 112 S CA -0.997 57.342 58.200 0.231 0.000 0.889 112 S CB 2.397 65.675 63.200 0.131 0.000 1.116 112 S HN 0.358 nan 8.310 nan 0.000 0.486 113 P HA -0.012 nan 4.420 nan 0.000 0.218 113 P C 0.007 177.199 177.300 -0.181 0.000 1.149 113 P CA 1.268 63.927 63.100 -0.735 0.000 0.817 113 P CB 0.071 31.439 31.700 -0.553 0.000 0.785 114 Y N -1.864 118.392 120.300 -0.075 0.000 2.660 114 Y HA 0.473 5.025 4.550 0.004 0.000 0.254 114 Y C 0.522 176.485 175.900 0.106 0.000 1.176 114 Y CA -0.106 57.996 58.100 0.004 0.000 1.195 114 Y CB 0.582 38.962 38.460 -0.134 0.000 1.190 114 Y HN -0.198 nan 8.280 nan 0.000 0.535 115 S N 0.153 116.030 115.700 0.294 0.000 2.542 115 S HA 0.608 5.082 4.470 0.005 0.000 0.276 115 S C -1.827 172.897 174.600 0.206 0.000 1.148 115 S CA -0.534 57.780 58.200 0.191 0.000 0.886 115 S CB 0.607 63.862 63.200 0.091 0.000 1.109 115 S HN 0.197 nan 8.310 nan 0.000 0.458 116 Y N 0.359 120.688 120.300 0.049 0.000 2.597 116 Y HA 0.851 5.402 4.550 0.002 0.000 0.340 116 Y C -0.657 175.246 175.900 0.006 0.000 1.097 116 Y CA -0.790 57.324 58.100 0.024 0.000 1.037 116 Y CB 1.007 39.452 38.460 -0.025 0.000 1.305 116 Y HN 0.677 nan 8.280 nan 0.000 0.463 117 S N 0.780 116.617 115.700 0.228 0.000 2.570 117 S HA 0.820 5.293 4.470 0.005 0.000 0.286 117 S C -1.193 173.524 174.600 0.194 0.000 1.099 117 S CA -0.378 57.900 58.200 0.131 0.000 0.913 117 S CB 2.022 65.258 63.200 0.060 0.000 1.085 117 S HN 1.167 nan 8.310 nan 0.000 0.480 118 T N 1.324 115.965 114.554 0.145 0.000 2.916 118 T HA 0.710 5.063 4.350 0.005 0.000 0.298 118 T C -1.275 173.454 174.700 0.048 0.000 1.031 118 T CA -0.204 61.954 62.100 0.098 0.000 0.993 118 T CB 1.658 70.596 68.868 0.116 0.000 1.045 118 T HN 0.806 nan 8.240 nan 0.000 0.454 119 T N 2.837 117.400 114.554 0.015 0.000 2.900 119 T HA 0.791 5.144 4.350 0.005 0.000 0.295 119 T C -0.909 173.774 174.700 -0.028 0.000 1.044 119 T CA -0.623 61.476 62.100 -0.001 0.000 0.995 119 T CB 1.614 70.483 68.868 0.001 0.000 1.072 119 T HN 0.894 nan 8.240 nan 0.000 0.473 120 A N 1.910 124.709 122.820 -0.034 0.000 2.342 120 A HA 0.802 5.126 4.320 0.005 0.000 0.323 120 A C -0.770 176.794 177.584 -0.032 0.000 1.125 120 A CA -0.631 51.373 52.037 -0.055 0.000 0.785 120 A CB 0.996 19.948 19.000 -0.081 0.000 1.221 120 A HN 0.659 nan 8.150 nan 0.000 0.463 121 V N 2.994 122.886 119.914 -0.036 0.000 2.357 121 V HA 0.458 4.581 4.120 0.005 0.000 0.284 121 V C -0.524 175.526 176.094 -0.073 0.000 1.018 121 V CA -0.422 61.853 62.300 -0.041 0.000 0.841 121 V CB 1.297 33.099 31.823 -0.035 0.000 0.991 121 V HN 0.634 nan 8.190 nan 0.000 0.437 122 V N 4.489 124.342 119.914 -0.102 0.000 2.444 122 V HA 0.706 4.829 4.120 0.005 0.000 0.294 122 V C 0.183 176.169 176.094 -0.180 0.000 1.022 122 V CA -0.352 61.812 62.300 -0.227 0.000 0.850 122 V CB 2.084 33.773 31.823 -0.223 0.000 0.992 122 V HN 0.998 nan 8.190 nan 0.000 0.426 123 T N 0.559 114.991 114.554 -0.203 0.000 2.907 123 T HA 0.497 4.850 4.350 0.005 0.000 0.292 123 T C -0.590 174.036 174.700 -0.125 0.000 1.043 123 T CA -0.828 61.197 62.100 -0.125 0.000 1.003 123 T CB 2.001 70.819 68.868 -0.083 0.000 1.084 123 T HN 0.430 nan 8.240 nan 0.000 0.483 124 N N 2.673 121.327 118.700 -0.077 0.000 2.414 124 N HA 0.404 5.147 4.740 0.005 0.000 0.256 124 N C -2.072 173.417 175.510 -0.035 0.000 1.029 124 N CA -1.333 51.683 53.050 -0.056 0.000 0.948 124 N CB 0.189 38.654 38.487 -0.037 0.000 1.102 124 N HN 0.511 nan 8.380 nan 0.000 0.496 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 125 P CB 0.000 31.705 31.700 0.008 0.000 0.726