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 3oy8_1_A DATA FIRST_RESID 1 DATA SEQUENCE ACGLVASNLN LKPGEXLRVR GEVAPDAKSF VLNLGKDSNN LCLHFNPRFN DATA SEQUENCE AHGDANTIVC NSKDGGAWGT EQREAVFPFQ PGSVAEVXIT FDQANLTVKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYM AADGDFKIKX VAFD 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.635 177.584 0.085 0.000 1.274 1 A CA 0.000 52.102 52.037 0.109 0.000 0.836 1 A CB 0.000 19.070 19.000 0.117 0.000 0.831 2 C N 0.967 120.315 119.300 0.081 0.000 2.563 2 C HA 0.550 5.032 4.460 0.037 0.000 0.268 2 C C 1.383 176.407 174.990 0.056 0.000 1.365 2 C CA 0.475 59.530 59.018 0.062 0.000 1.754 2 C CB -1.249 26.525 27.740 0.057 0.000 1.932 2 C HN 1.361 nan 8.230 nan 0.000 0.536 3 G N 0.557 109.399 108.800 0.071 0.000 2.547 3 G HA2 0.487 4.469 3.960 0.037 0.000 0.291 3 G HA3 0.487 4.469 3.960 0.037 0.000 0.291 3 G C -0.656 174.271 174.900 0.046 0.000 1.211 3 G CA -0.636 44.501 45.100 0.062 0.000 0.950 3 G HN 0.470 nan 8.290 nan 0.000 0.504 4 L N 0.113 121.354 121.223 0.030 0.000 2.615 4 L HA 0.245 4.607 4.340 0.037 0.000 0.284 4 L C -0.105 176.765 176.870 -0.000 0.000 1.237 4 L CA 0.519 55.368 54.840 0.014 0.000 0.905 4 L CB 0.452 42.514 42.059 0.003 0.000 1.149 4 L HN 0.113 nan 8.230 nan 0.000 0.499 5 V N 5.781 125.690 119.914 -0.008 0.000 2.409 5 V HA 0.802 4.944 4.120 0.037 0.000 0.291 5 V C 0.130 176.199 176.094 -0.043 0.000 1.020 5 V CA -0.188 62.080 62.300 -0.052 0.000 0.848 5 V CB 1.093 32.926 31.823 0.016 0.000 0.990 5 V HN 1.024 nan 8.190 nan 0.000 0.430 6 A N 3.952 126.710 122.820 -0.104 0.000 2.355 6 A HA 0.953 5.295 4.320 0.037 0.000 0.317 6 A C -0.067 177.508 177.584 -0.015 0.000 1.094 6 A CA -0.337 51.685 52.037 -0.025 0.000 0.764 6 A CB 1.723 20.738 19.000 0.025 0.000 1.230 6 A HN 1.036 nan 8.150 nan 0.000 0.448 7 S N 0.973 116.711 115.700 0.064 0.000 2.667 7 S HA 0.630 5.122 4.470 0.037 0.000 0.292 7 S C 0.001 174.642 174.600 0.067 0.000 1.126 7 S CA -0.418 57.852 58.200 0.115 0.000 0.881 7 S CB 0.758 64.062 63.200 0.174 0.000 1.132 7 S HN 0.943 nan 8.310 nan 0.000 0.492 8 N N -0.277 118.460 118.700 0.062 0.000 2.735 8 N HA -0.139 4.623 4.740 0.037 0.000 0.248 8 N C 0.592 176.088 175.510 -0.022 0.000 1.083 8 N CA 0.658 53.719 53.050 0.019 0.000 0.703 8 N CB -1.510 36.980 38.487 0.005 0.000 1.005 8 N HN 0.569 nan 8.380 nan 0.000 0.550 9 L N -0.203 121.020 121.223 -0.000 0.000 2.131 9 L HA -0.112 4.250 4.340 0.037 0.000 0.210 9 L C 1.292 178.097 176.870 -0.109 0.000 1.092 9 L CA 1.001 55.809 54.840 -0.053 0.000 0.759 9 L CB -0.335 41.776 42.059 0.086 0.000 0.903 9 L HN 0.445 nan 8.230 nan 0.000 0.435 10 N N 0.300 118.984 118.700 -0.026 0.000 2.714 10 N HA -0.230 4.532 4.740 0.037 0.000 0.252 10 N C -0.391 175.137 175.510 0.030 0.000 1.014 10 N CA 0.266 53.314 53.050 -0.005 0.000 0.735 10 N CB -1.077 37.388 38.487 -0.037 0.000 0.924 10 N HN 0.130 nan 8.380 nan 0.000 0.540 11 L N 0.645 121.928 121.223 0.099 0.000 2.369 11 L HA 0.265 4.628 4.340 0.037 0.000 0.279 11 L C 0.488 177.553 176.870 0.325 0.000 1.108 11 L CA 0.308 55.270 54.840 0.203 0.000 0.852 11 L CB 0.360 42.572 42.059 0.256 0.000 1.169 11 L HN 0.091 nan 8.230 nan 0.000 0.452 12 K N 5.717 126.245 120.400 0.214 0.000 2.106 12 K HA 0.501 4.843 4.320 0.037 0.000 0.246 12 K C -2.373 174.154 176.600 -0.123 0.000 0.987 12 K CA -1.817 54.543 56.287 0.121 0.000 0.904 12 K CB 0.557 33.075 32.500 0.031 0.000 1.071 12 K HN 0.364 nan 8.250 nan 0.000 0.453 13 P HA -0.095 nan 4.420 nan 0.000 0.264 13 P C 0.526 177.611 177.300 -0.358 0.000 1.183 13 P CA 1.138 63.775 63.100 -0.771 0.000 0.763 13 P CB 0.418 31.792 31.700 -0.544 0.000 0.807 14 G N 1.582 110.194 108.800 -0.313 0.000 2.253 14 G HA2 -0.257 3.725 3.960 0.037 0.000 0.251 14 G HA3 -0.257 3.725 3.960 0.037 0.000 0.251 14 G C 0.317 175.176 174.900 -0.069 0.000 0.998 14 G CA -0.033 44.979 45.100 -0.146 0.000 0.621 14 G HN 0.540 nan 8.290 nan 0.000 0.524 18 R N 4.199 124.616 120.500 -0.139 0.000 2.393 18 R HA 0.857 5.220 4.340 0.037 0.000 0.315 18 R C -1.368 174.866 176.300 -0.111 0.000 0.952 18 R CA -0.882 55.156 56.100 -0.103 0.000 0.842 18 R CB 2.271 32.520 30.300 -0.085 0.000 1.163 18 R HN 0.382 nan 8.270 nan 0.000 0.450 19 V N 3.529 123.419 119.914 -0.040 0.000 2.487 19 V HA 0.467 4.609 4.120 0.037 0.000 0.298 19 V C -0.114 176.033 176.094 0.089 0.000 1.028 19 V CA -0.833 61.476 62.300 0.016 0.000 0.860 19 V CB 1.734 33.608 31.823 0.085 0.000 0.991 19 V HN 0.651 nan 8.190 nan 0.000 0.427 20 R N 2.591 123.115 120.500 0.039 0.000 2.562 20 R HA 0.801 5.163 4.340 0.037 0.000 0.298 20 R C -0.257 175.985 176.300 -0.096 0.000 0.961 20 R CA -0.205 55.917 56.100 0.037 0.000 0.881 20 R CB 2.076 32.370 30.300 -0.011 0.000 1.159 20 R HN 0.948 nan 8.270 nan 0.000 0.450 21 G N 1.968 110.662 108.800 -0.177 0.000 2.660 21 G HA2 0.264 4.247 3.960 0.037 0.000 0.290 21 G HA3 0.264 4.247 3.960 0.037 0.000 0.290 21 G C -1.601 173.012 174.900 -0.479 0.000 1.432 21 G CA -0.682 43.983 45.100 -0.727 0.000 0.807 21 G HN 0.546 nan 8.290 nan 0.000 0.485 22 E N -0.106 119.788 120.200 -0.510 0.000 2.174 22 E HA 0.441 4.813 4.350 0.037 0.000 0.282 22 E C -0.388 176.089 176.600 -0.206 0.000 0.992 22 E CA -0.562 55.693 56.400 -0.242 0.000 0.803 22 E CB 2.461 32.052 29.700 -0.182 0.000 1.090 22 E HN 0.204 nan 8.360 nan 0.000 0.396 23 V N 2.927 122.824 119.914 -0.029 0.000 2.461 23 V HA 0.239 4.381 4.120 0.037 0.000 0.275 23 V C 0.544 176.604 176.094 -0.057 0.000 1.047 23 V CA -0.581 61.726 62.300 0.011 0.000 0.955 23 V CB 1.031 32.917 31.823 0.105 0.000 0.988 23 V HN 0.813 nan 8.190 nan 0.000 0.471 24 A N 7.139 129.915 122.820 -0.074 0.000 2.520 24 A HA 0.296 4.639 4.320 0.037 0.000 0.235 24 A C -1.197 176.320 177.584 -0.111 0.000 1.065 24 A CA -0.624 51.364 52.037 -0.080 0.000 0.764 24 A CB -0.204 18.761 19.000 -0.059 0.000 1.002 24 A HN 0.740 nan 8.150 nan 0.000 0.502 25 P HA -0.106 nan 4.420 nan 0.000 0.218 25 P C 0.347 177.591 177.300 -0.093 0.000 1.149 25 P CA 1.628 64.683 63.100 -0.074 0.000 0.817 25 P CB 0.100 31.773 31.700 -0.045 0.000 0.785 26 D N -1.508 118.840 120.400 -0.086 0.000 2.615 26 D HA 0.200 4.862 4.640 0.037 0.000 0.236 26 D C 0.065 176.304 176.300 -0.102 0.000 1.233 26 D CA -0.671 53.282 54.000 -0.079 0.000 0.829 26 D CB -0.627 40.147 40.800 -0.043 0.000 1.024 26 D HN -0.056 nan 8.370 nan 0.000 0.490 27 A N 0.727 123.430 122.820 -0.196 0.000 2.540 27 A HA 0.098 4.440 4.320 0.037 0.000 0.239 27 A C 1.060 178.561 177.584 -0.138 0.000 1.061 27 A CA 0.052 51.954 52.037 -0.225 0.000 0.758 27 A CB 0.540 19.232 19.000 -0.513 0.000 0.991 27 A HN 0.233 nan 8.150 nan 0.000 0.502 28 K N 0.374 120.808 120.400 0.055 0.000 2.350 28 K HA 0.223 4.565 4.320 0.037 0.000 0.196 28 K C 0.302 177.097 176.600 0.325 0.000 1.084 28 K CA 0.936 57.319 56.287 0.159 0.000 0.967 28 K CB 0.518 33.064 32.500 0.077 0.000 0.950 28 K HN 0.655 nan 8.250 nan 0.000 0.512 29 S N -0.018 115.883 115.700 0.335 0.000 2.558 29 S HA 0.515 5.007 4.470 0.037 0.000 0.277 29 S C -1.912 172.884 174.600 0.328 0.000 1.143 29 S CA -0.995 57.373 58.200 0.281 0.000 0.865 29 S CB 0.734 64.019 63.200 0.141 0.000 1.102 29 S HN 0.187 nan 8.310 nan 0.000 0.454 30 F N 1.627 121.611 119.950 0.058 0.000 2.643 30 F HA 0.924 5.470 4.527 0.032 0.000 0.314 30 F C -1.808 173.906 175.800 -0.142 0.000 1.096 30 F CA -0.952 57.039 58.000 -0.015 0.000 0.953 30 F CB 1.203 40.208 39.000 0.008 0.000 1.345 30 F HN 0.397 nan 8.300 nan 0.000 0.468 31 V N 3.240 123.207 119.914 0.089 0.000 2.638 31 V HA 0.495 4.637 4.120 0.037 0.000 0.306 31 V C -0.771 175.393 176.094 0.117 0.000 1.052 31 V CA -0.741 61.521 62.300 -0.063 0.000 0.885 31 V CB 1.864 33.713 31.823 0.044 0.000 0.999 31 V HN 0.794 nan 8.190 nan 0.000 0.424 32 L N 4.632 125.897 121.223 0.069 0.000 2.325 32 L HA 0.598 4.960 4.340 0.037 0.000 0.281 32 L C -0.662 176.269 176.870 0.102 0.000 1.004 32 L CA -0.494 54.429 54.840 0.139 0.000 0.823 32 L CB 1.852 44.013 42.059 0.170 0.000 1.236 32 L HN 0.580 nan 8.230 nan 0.000 0.415 33 N N 4.936 123.709 118.700 0.122 0.000 2.372 33 N HA 0.654 5.416 4.740 0.037 0.000 0.291 33 N C -1.051 174.528 175.510 0.115 0.000 1.024 33 N CA -0.316 52.842 53.050 0.180 0.000 0.873 33 N CB 2.520 41.179 38.487 0.285 0.000 1.206 33 N HN 0.416 nan 8.380 nan 0.000 0.486 34 L N 0.958 122.260 121.223 0.132 0.000 2.386 34 L HA 0.839 5.201 4.340 0.037 0.000 0.271 34 L C 0.777 177.727 176.870 0.133 0.000 0.993 34 L CA -0.582 54.314 54.840 0.094 0.000 0.819 34 L CB 2.106 44.172 42.059 0.012 0.000 1.294 34 L HN 0.697 nan 8.230 nan 0.000 0.414 35 G N 1.526 110.423 108.800 0.162 0.000 2.498 35 G HA2 0.035 4.017 3.960 0.037 0.000 0.181 35 G HA3 0.035 4.017 3.960 0.037 0.000 0.181 35 G C -0.326 174.629 174.900 0.092 0.000 1.169 35 G CA 0.006 45.160 45.100 0.091 0.000 0.992 35 G HN 0.498 nan 8.290 nan 0.000 0.490 36 K N 0.069 120.478 120.400 0.015 0.000 2.141 36 K HA 0.240 4.582 4.320 0.037 0.000 0.202 36 K C 0.274 176.799 176.600 -0.127 0.000 1.045 36 K CA 1.952 58.224 56.287 -0.025 0.000 0.971 36 K CB 0.088 32.557 32.500 -0.051 0.000 0.795 36 K HN 0.641 nan 8.250 nan 0.000 0.459 37 D N -2.165 118.028 120.400 -0.345 0.000 2.851 37 D HA -0.039 4.623 4.640 0.037 0.000 0.339 37 D C 0.420 176.174 176.300 -0.909 0.000 1.347 37 D CA -0.140 53.366 54.000 -0.822 0.000 0.888 37 D CB 0.570 41.110 40.800 -0.435 0.000 1.431 37 D HN -0.079 nan 8.370 nan 0.000 0.509 38 S N -0.924 114.268 115.700 -0.847 0.000 2.442 38 S HA -0.149 4.343 4.470 0.037 0.000 0.236 38 S C 0.858 175.314 174.600 -0.241 0.000 1.007 38 S CA 0.945 58.917 58.200 -0.379 0.000 0.965 38 S CB -0.608 62.491 63.200 -0.168 0.000 0.773 38 S HN 0.462 nan 8.310 nan 0.000 0.504 39 N N 1.922 120.469 118.700 -0.254 0.000 2.325 39 N HA 0.143 4.906 4.740 0.037 0.000 0.182 39 N C -0.515 174.869 175.510 -0.209 0.000 1.088 39 N CA 0.221 53.136 53.050 -0.226 0.000 0.879 39 N CB 0.006 38.385 38.487 -0.180 0.000 0.983 39 N HN 0.470 nan 8.380 nan 0.000 0.471 40 N N 0.981 119.571 118.700 -0.183 0.000 2.716 40 N HA 0.271 5.033 4.740 0.037 0.000 0.253 40 N C -1.129 174.344 175.510 -0.062 0.000 1.170 40 N CA -0.104 52.876 53.050 -0.118 0.000 0.807 40 N CB 1.695 40.121 38.487 -0.101 0.000 1.183 40 N HN -0.004 nan 8.380 nan 0.000 0.524 41 L N 1.453 122.661 121.223 -0.025 0.000 2.298 41 L HA 0.361 4.723 4.340 0.037 0.000 0.284 41 L C 1.736 178.668 176.870 0.103 0.000 1.013 41 L CA -0.845 54.033 54.840 0.065 0.000 0.824 41 L CB 1.528 43.652 42.059 0.110 0.000 1.221 41 L HN 0.537 nan 8.230 nan 0.000 0.418 42 C N 1.883 121.237 119.300 0.090 0.000 2.481 42 C HA 0.305 4.788 4.460 0.037 0.000 0.275 42 C C 0.392 175.505 174.990 0.205 0.000 1.419 42 C CA -0.189 58.903 59.018 0.124 0.000 1.773 42 C CB -0.659 27.098 27.740 0.029 0.000 1.862 42 C HN 0.640 nan 8.230 nan 0.000 0.530 43 L N 0.583 121.898 121.223 0.152 0.000 2.528 43 L HA 0.491 4.853 4.340 0.037 0.000 0.267 43 L C -1.151 175.817 176.870 0.164 0.000 0.961 43 L CA -0.490 54.417 54.840 0.111 0.000 0.866 43 L CB 1.070 43.158 42.059 0.047 0.000 1.248 43 L HN 0.415 nan 8.230 nan 0.000 0.404 44 H N 4.766 123.875 119.070 0.066 0.000 2.623 44 H HA 0.479 5.058 4.556 0.039 0.000 0.299 44 H C -1.834 173.508 175.328 0.022 0.000 1.052 44 H CA -0.382 55.738 56.048 0.119 0.000 1.231 44 H CB 0.826 30.758 29.762 0.283 0.000 1.389 44 H HN 0.507 nan 8.280 nan 0.000 0.469 45 F N 5.878 125.568 119.950 -0.434 0.000 2.361 45 F HA 0.334 4.881 4.527 0.033 0.000 0.364 45 F C -0.842 174.598 175.800 -0.600 0.000 1.117 45 F CA -0.586 57.171 58.000 -0.404 0.000 1.071 45 F CB 0.637 39.499 39.000 -0.229 0.000 1.188 45 F HN 0.693 nan 8.300 nan 0.000 0.464 46 N N 7.928 126.012 118.700 -1.026 0.000 2.727 46 N HA 0.330 5.092 4.740 0.037 0.000 0.252 46 N C -3.044 171.940 175.510 -0.876 0.000 1.283 46 N CA -1.783 50.725 53.050 -0.904 0.000 0.782 46 N CB 1.314 39.422 38.487 -0.632 0.000 1.199 46 N HN 0.198 nan 8.380 nan 0.000 0.520 47 P HA 0.102 nan 4.420 nan 0.000 0.271 47 P C -0.941 176.070 177.300 -0.483 0.000 1.233 47 P CA 0.227 62.835 63.100 -0.820 0.000 0.764 47 P CB 0.408 31.317 31.700 -1.317 0.000 0.825 48 R N 3.391 123.726 120.500 -0.274 0.000 2.239 48 R HA 0.323 4.686 4.340 0.037 0.000 0.332 48 R C 0.517 176.632 176.300 -0.308 0.000 0.988 48 R CA -0.360 55.625 56.100 -0.192 0.000 0.859 48 R CB 0.286 30.501 30.300 -0.143 0.000 1.148 48 R HN 0.409 nan 8.270 nan 0.000 0.482 49 F N 0.848 120.778 119.950 -0.034 0.000 2.098 49 F HA -0.050 4.500 4.527 0.037 0.000 0.294 49 F C 1.157 176.876 175.800 -0.135 0.000 1.107 49 F CA 0.828 58.775 58.000 -0.088 0.000 1.234 49 F CB 0.174 39.230 39.000 0.093 0.000 1.002 49 F HN 0.377 nan 8.300 nan 0.000 0.472 50 N N -0.008 118.774 118.700 0.137 0.000 2.732 50 N HA 0.501 5.263 4.740 0.037 0.000 0.247 50 N C -1.694 173.827 175.510 0.018 0.000 1.305 50 N CA 0.096 53.167 53.050 0.036 0.000 0.762 50 N CB 0.808 39.317 38.487 0.038 0.000 1.361 50 N HN 0.184 nan 8.380 nan 0.000 0.545 51 A N 1.275 124.094 122.820 -0.003 0.000 2.589 51 A HA 0.576 4.918 4.320 0.037 0.000 0.296 51 A C -0.522 177.075 177.584 0.022 0.000 1.062 51 A CA -0.507 51.511 52.037 -0.032 0.000 0.686 51 A CB 0.454 19.474 19.000 0.033 0.000 1.282 51 A HN 0.734 nan 8.150 nan 0.000 0.404 52 H N 0.371 119.413 119.070 -0.048 0.000 2.820 52 H HA -0.190 4.388 4.556 0.037 0.000 0.295 52 H C 1.531 176.821 175.328 -0.063 0.000 1.187 52 H CA 2.222 58.235 56.048 -0.058 0.000 1.144 52 H CB -1.222 28.493 29.762 -0.078 0.000 1.354 52 H HN 2.552 nan 8.280 nan 0.000 0.395 53 G N -1.229 107.573 108.800 0.005 0.000 2.234 53 G HA2 -0.311 3.671 3.960 0.037 0.000 0.260 53 G HA3 -0.311 3.671 3.960 0.037 0.000 0.260 53 G C 0.063 174.943 174.900 -0.033 0.000 0.987 53 G CA 0.286 45.377 45.100 -0.015 0.000 0.625 53 G HN 0.560 nan 8.290 nan 0.000 0.532 54 D N 0.963 121.343 120.400 -0.033 0.000 2.264 54 D HA 0.634 5.296 4.640 0.037 0.000 0.249 54 D C 0.360 176.591 176.300 -0.115 0.000 1.070 54 D CA 0.900 54.850 54.000 -0.082 0.000 0.912 54 D CB 1.611 42.353 40.800 -0.097 0.000 1.193 54 D HN 0.787 nan 8.370 nan 0.000 0.427 55 A N 1.933 124.652 122.820 -0.169 0.000 2.359 55 A HA 0.391 4.734 4.320 0.037 0.000 0.303 55 A C -0.223 177.125 177.584 -0.392 0.000 1.066 55 A CA -0.776 51.130 52.037 -0.218 0.000 0.730 55 A CB 0.654 19.567 19.000 -0.144 0.000 1.211 55 A HN 0.523 nan 8.150 nan 0.000 0.439 56 N N 0.981 119.265 118.700 -0.693 0.000 2.686 56 N HA -0.130 4.632 4.740 0.037 0.000 0.261 56 N C -0.491 174.380 175.510 -1.064 0.000 1.001 56 N CA 1.893 54.059 53.050 -1.473 0.000 0.764 56 N CB -0.937 37.033 38.487 -0.862 0.000 0.898 56 N HN 0.712 nan 8.380 nan 0.000 0.544 57 T N 0.387 114.507 114.554 -0.724 0.000 2.886 57 T HA 0.543 4.916 4.350 0.037 0.000 0.292 57 T C 0.753 175.396 174.700 -0.095 0.000 1.012 57 T CA -0.581 61.370 62.100 -0.248 0.000 0.982 57 T CB 1.830 70.571 68.868 -0.212 0.000 1.018 57 T HN 0.084 nan 8.240 nan 0.000 0.451 58 I N 2.936 123.492 120.570 -0.023 0.000 2.352 58 I HA 0.323 4.515 4.170 0.037 0.000 0.290 58 I C -0.278 175.679 176.117 -0.267 0.000 1.036 58 I CA -0.628 60.545 61.300 -0.211 0.000 1.336 58 I CB 0.905 38.781 38.000 -0.207 0.000 1.407 58 I HN 0.242 nan 8.210 nan 0.000 0.497 59 V N 6.392 126.107 119.914 -0.331 0.000 2.398 59 V HA 0.347 4.489 4.120 0.037 0.000 0.286 59 V C -0.156 175.769 176.094 -0.282 0.000 1.026 59 V CA -0.411 61.732 62.300 -0.262 0.000 0.868 59 V CB 1.534 33.210 31.823 -0.245 0.000 0.982 59 V HN 0.815 nan 8.190 nan 0.000 0.443 60 C N 4.559 123.743 119.300 -0.194 0.000 2.561 60 C HA 0.812 5.295 4.460 0.037 0.000 0.319 60 C C 0.118 175.017 174.990 -0.153 0.000 1.198 60 C CA -0.540 58.319 59.018 -0.265 0.000 1.665 60 C CB 1.649 29.120 27.740 -0.449 0.000 2.258 60 C HN 0.958 nan 8.230 nan 0.000 0.493 61 N N -0.199 118.432 118.700 -0.115 0.000 3.116 61 N HA 0.568 5.330 4.740 0.037 0.000 0.244 61 N C -1.114 174.600 175.510 0.340 0.000 1.485 61 N CA -0.170 53.007 53.050 0.212 0.000 0.884 61 N CB 2.107 40.690 38.487 0.160 0.000 1.415 61 N HN 0.819 nan 8.380 nan 0.000 0.524 62 S N -0.332 115.655 115.700 0.479 0.000 2.677 62 S HA 0.706 5.198 4.470 0.037 0.000 0.304 62 S C -0.883 173.905 174.600 0.314 0.000 1.108 62 S CA -0.730 57.706 58.200 0.393 0.000 0.944 62 S CB 2.403 65.822 63.200 0.364 0.000 1.127 62 S HN 0.561 nan 8.310 nan 0.000 0.511 63 K N 0.342 120.798 120.400 0.093 0.000 2.507 63 K HA 0.381 4.723 4.320 0.037 0.000 0.251 63 K C -2.342 174.195 176.600 -0.105 0.000 0.943 63 K CA -0.326 55.869 56.287 -0.154 0.000 0.794 63 K CB 1.595 33.765 32.500 -0.549 0.000 1.188 63 K HN 0.722 nan 8.250 nan 0.000 0.428 64 D N 2.744 123.086 120.400 -0.096 0.000 2.505 64 D HA 0.302 4.964 4.640 0.037 0.000 0.250 64 D C 0.225 176.473 176.300 -0.086 0.000 1.164 64 D CA 0.384 54.347 54.000 -0.062 0.000 0.870 64 D CB 1.262 42.054 40.800 -0.013 0.000 1.160 64 D HN 0.795 nan 8.370 nan 0.000 0.549 65 G N 2.784 111.527 108.800 -0.096 0.000 2.356 65 G HA2 -0.038 3.944 3.960 0.037 0.000 0.296 65 G HA3 -0.038 3.944 3.960 0.037 0.000 0.296 65 G C 1.117 175.943 174.900 -0.123 0.000 1.022 65 G CA 0.801 45.844 45.100 -0.095 0.000 0.961 65 G HN 1.527 nan 8.290 nan 0.000 0.510 66 G N -2.040 106.649 108.800 -0.185 0.000 2.234 66 G HA2 0.160 4.143 3.960 0.037 0.000 0.260 66 G HA3 0.160 4.143 3.960 0.037 0.000 0.260 66 G C 0.712 175.437 174.900 -0.292 0.000 0.987 66 G CA 1.240 46.196 45.100 -0.240 0.000 0.625 66 G HN 2.361 nan 8.290 nan 0.000 0.532 67 A N -0.118 122.574 122.820 -0.214 0.000 2.260 67 A HA 0.612 4.954 4.320 0.037 0.000 0.308 67 A C 0.101 177.610 177.584 -0.126 0.000 1.254 67 A CA -0.499 51.452 52.037 -0.144 0.000 0.874 67 A CB 0.303 19.277 19.000 -0.043 0.000 1.153 67 A HN 0.553 nan 8.150 nan 0.000 0.527 68 W N 2.287 123.570 121.300 -0.027 0.000 2.223 68 W HA 0.372 5.054 4.660 0.036 0.000 0.334 68 W C 1.140 177.660 176.519 0.002 0.000 1.334 68 W CA 0.740 58.068 57.345 -0.028 0.000 1.246 68 W CB 0.841 30.267 29.460 -0.056 0.000 1.184 68 W HN 0.932 nan 8.180 nan 0.000 0.563 69 G N 1.115 110.113 108.800 0.330 0.000 2.531 69 G HA2 0.298 4.280 3.960 0.037 0.000 0.253 69 G HA3 0.298 4.280 3.960 0.037 0.000 0.253 69 G C -0.698 174.314 174.900 0.187 0.000 1.439 69 G CA -0.723 44.506 45.100 0.215 0.000 1.056 69 G HN 0.277 nan 8.290 nan 0.000 0.555 70 T N 1.467 116.109 114.554 0.148 0.000 2.737 70 T HA 0.245 4.617 4.350 0.037 0.000 0.296 70 T C 0.218 175.005 174.700 0.145 0.000 0.922 70 T CA 0.116 62.281 62.100 0.109 0.000 1.079 70 T CB 0.720 69.632 68.868 0.074 0.000 0.892 70 T HN 0.382 nan 8.240 nan 0.000 0.514 71 E N 2.943 123.193 120.200 0.083 0.000 2.414 71 E HA 0.056 4.428 4.350 0.037 0.000 0.263 71 E C 0.102 176.763 176.600 0.101 0.000 1.000 71 E CA 0.280 56.718 56.400 0.064 0.000 0.914 71 E CB 0.573 30.246 29.700 -0.045 0.000 0.948 71 E HN 0.536 nan 8.360 nan 0.000 0.444 72 Q N 2.327 122.220 119.800 0.155 0.000 2.365 72 Q HA 0.437 4.799 4.340 0.037 0.000 0.269 72 Q C -0.789 175.228 176.000 0.027 0.000 1.061 72 Q CA -0.700 55.186 55.803 0.138 0.000 0.816 72 Q CB 2.284 31.209 28.738 0.311 0.000 1.325 72 Q HN 0.293 nan 8.270 nan 0.000 0.446 73 R N 1.112 121.598 120.500 -0.023 0.000 2.589 73 R HA 0.348 4.710 4.340 0.037 0.000 0.293 73 R C -0.524 175.705 176.300 -0.118 0.000 0.963 73 R CA -0.722 55.324 56.100 -0.091 0.000 0.905 73 R CB 1.386 31.631 30.300 -0.091 0.000 1.144 73 R HN 0.460 nan 8.270 nan 0.000 0.459 74 E N 0.772 120.853 120.200 -0.198 0.000 2.254 74 E HA 0.280 4.652 4.350 0.037 0.000 0.261 74 E C 0.154 176.658 176.600 -0.161 0.000 1.051 74 E CA -0.465 55.792 56.400 -0.239 0.000 0.902 74 E CB 1.421 30.829 29.700 -0.488 0.000 1.168 74 E HN 0.698 nan 8.360 nan 0.000 0.423 75 A N 0.419 123.142 122.820 -0.161 0.000 2.147 75 A HA 0.128 4.470 4.320 0.037 0.000 0.211 75 A C 0.792 178.267 177.584 -0.180 0.000 1.160 75 A CA 0.299 52.248 52.037 -0.147 0.000 0.781 75 A CB 0.080 19.006 19.000 -0.123 0.000 0.842 75 A HN 0.299 nan 8.150 nan 0.000 0.475 76 V N -4.420 115.337 119.914 -0.261 0.000 2.667 76 V HA 0.801 4.943 4.120 0.037 0.000 0.308 76 V C -0.719 175.355 176.094 -0.034 0.000 1.048 76 V CA -1.026 61.128 62.300 -0.242 0.000 0.928 76 V CB 1.436 32.924 31.823 -0.557 0.000 1.004 76 V HN 0.263 nan 8.190 nan 0.000 0.444 77 F N 6.018 125.878 119.950 -0.149 0.000 2.824 77 F HA 0.659 5.211 4.527 0.042 0.000 0.375 77 F C -2.173 173.576 175.800 -0.085 0.000 1.190 77 F CA -1.591 56.359 58.000 -0.083 0.000 1.180 77 F CB 2.161 41.109 39.000 -0.087 0.000 1.477 77 F HN 0.534 nan 8.300 nan 0.000 0.542 78 P HA 0.211 nan 4.420 nan 0.000 0.243 78 P C -0.992 175.992 177.300 -0.527 0.000 1.672 78 P CA 0.179 63.052 63.100 -0.378 0.000 1.000 78 P CB -0.411 31.064 31.700 -0.375 0.000 1.562 79 F N 0.302 120.074 119.950 -0.297 0.000 2.469 79 F HA 0.424 4.987 4.527 0.060 0.000 0.332 79 F C 0.802 176.779 175.800 0.295 0.000 1.103 79 F CA -0.550 57.401 58.000 -0.082 0.000 0.979 79 F CB 1.732 40.534 39.000 -0.330 0.000 1.137 79 F HN -0.213 nan 8.300 nan 0.000 0.463 80 Q N 3.632 123.737 119.800 0.509 0.000 2.333 80 Q HA 0.401 4.763 4.340 0.037 0.000 0.267 80 Q C -2.638 173.551 176.000 0.315 0.000 1.012 80 Q CA -2.194 53.854 55.803 0.408 0.000 0.824 80 Q CB 2.180 31.054 28.738 0.226 0.000 1.290 80 Q HN 0.252 nan 8.270 nan 0.000 0.449 81 P HA 0.053 nan 4.420 nan 0.000 0.269 81 P C 0.448 177.734 177.300 -0.023 0.000 1.209 81 P CA 0.529 63.549 63.100 -0.133 0.000 0.776 81 P CB 0.444 32.007 31.700 -0.229 0.000 0.876 82 G N 0.904 109.677 108.800 -0.044 0.000 2.198 82 G HA2 -0.117 3.865 3.960 0.037 0.000 0.257 82 G HA3 -0.117 3.865 3.960 0.037 0.000 0.257 82 G C 0.088 174.998 174.900 0.017 0.000 1.042 82 G CA 0.328 45.418 45.100 -0.017 0.000 0.791 82 G HN 0.868 nan 8.290 nan 0.000 0.502 83 S N -2.335 113.392 115.700 0.047 0.000 2.661 83 S HA 0.806 5.298 4.470 0.037 0.000 0.285 83 S C -0.445 174.201 174.600 0.076 0.000 1.138 83 S CA -0.460 57.780 58.200 0.067 0.000 0.855 83 S CB 2.775 66.038 63.200 0.104 0.000 1.136 83 S HN 1.037 nan 8.310 nan 0.000 0.484 84 V N 1.193 121.147 119.914 0.067 0.000 2.465 84 V HA 0.777 4.919 4.120 0.037 0.000 0.279 84 V C 0.349 176.523 176.094 0.133 0.000 1.045 84 V CA 0.030 62.367 62.300 0.062 0.000 0.938 84 V CB 0.712 32.547 31.823 0.020 0.000 0.986 84 V HN 1.230 nan 8.190 nan 0.000 0.467 85 A N 4.097 127.039 122.820 0.203 0.000 2.422 85 A HA 0.735 5.077 4.320 0.037 0.000 0.302 85 A C -0.667 177.085 177.584 0.280 0.000 1.041 85 A CA -0.625 51.589 52.037 0.296 0.000 0.708 85 A CB 1.433 20.759 19.000 0.543 0.000 1.257 85 A HN 0.793 nan 8.150 nan 0.000 0.414 86 E N 1.658 121.976 120.200 0.196 0.000 2.191 86 E HA 0.669 5.041 4.350 0.037 0.000 0.274 86 E C -1.104 175.585 176.600 0.147 0.000 0.948 86 E CA -0.450 56.039 56.400 0.148 0.000 0.802 86 E CB 1.598 31.338 29.700 0.067 0.000 1.137 86 E HN 0.461 nan 8.360 nan 0.000 0.397 90 T N 5.221 119.788 114.554 0.023 0.000 2.916 90 T HA 0.905 5.277 4.350 0.037 0.000 0.292 90 T C -1.473 173.341 174.700 0.191 0.000 1.064 90 T CA -0.418 61.742 62.100 0.100 0.000 1.011 90 T CB 1.569 70.448 68.868 0.018 0.000 1.152 90 T HN 0.445 nan 8.240 nan 0.000 0.510 91 F N 1.363 121.307 119.950 -0.009 0.000 2.645 91 F HA 0.828 5.376 4.527 0.034 0.000 0.310 91 F C -1.151 174.654 175.800 0.007 0.000 1.102 91 F CA -1.174 56.829 58.000 0.004 0.000 0.952 91 F CB 0.980 39.995 39.000 0.025 0.000 1.326 91 F HN 0.645 nan 8.300 nan 0.000 0.456 92 D N 0.043 120.392 120.400 -0.086 0.000 2.801 92 D HA 0.217 4.879 4.640 0.037 0.000 0.277 92 D C 0.648 176.987 176.300 0.065 0.000 1.125 92 D CA -0.200 53.687 54.000 -0.187 0.000 1.102 92 D CB 0.469 41.201 40.800 -0.113 0.000 1.400 92 D HN 0.681 nan 8.370 nan 0.000 0.601 93 Q N -0.819 118.999 119.800 0.031 0.000 2.170 93 Q HA -0.103 4.259 4.340 0.037 0.000 0.203 93 Q C 1.511 177.564 176.000 0.088 0.000 0.976 93 Q CA 1.653 57.508 55.803 0.088 0.000 0.858 93 Q CB -0.319 28.444 28.738 0.042 0.000 0.907 93 Q HN 0.436 nan 8.270 nan 0.000 0.433 94 A N 0.718 123.574 122.820 0.060 0.000 1.924 94 A HA 0.135 4.477 4.320 0.037 0.000 0.211 94 A C 0.673 178.289 177.584 0.055 0.000 1.198 94 A CA 0.372 52.435 52.037 0.043 0.000 0.657 94 A CB 0.265 19.277 19.000 0.020 0.000 0.852 94 A HN 0.320 nan 8.150 nan 0.000 0.454 95 N N -0.895 117.853 118.700 0.080 0.000 2.329 95 N HA 0.513 5.275 4.740 0.037 0.000 0.282 95 N C -1.933 173.669 175.510 0.154 0.000 1.198 95 N CA -0.445 52.661 53.050 0.093 0.000 0.790 95 N CB 1.830 40.352 38.487 0.057 0.000 1.579 95 N HN 0.044 nan 8.380 nan 0.000 0.475 96 L N 1.048 122.377 121.223 0.178 0.000 2.289 96 L HA 0.391 4.754 4.340 0.037 0.000 0.285 96 L C 0.505 177.403 176.870 0.047 0.000 1.049 96 L CA -0.005 54.931 54.840 0.161 0.000 0.804 96 L CB 1.193 43.353 42.059 0.168 0.000 1.195 96 L HN 0.404 nan 8.230 nan 0.000 0.428 97 T N 2.752 117.294 114.554 -0.019 0.000 2.756 97 T HA 0.494 4.867 4.350 0.037 0.000 0.290 97 T C -0.319 174.231 174.700 -0.249 0.000 0.985 97 T CA -0.424 61.595 62.100 -0.133 0.000 0.955 97 T CB 1.060 69.874 68.868 -0.090 0.000 0.930 97 T HN 0.188 nan 8.240 nan 0.000 0.451 98 V N 4.520 124.132 119.914 -0.503 0.000 2.347 98 V HA 0.426 4.569 4.120 0.037 0.000 0.280 98 V C 0.233 176.047 176.094 -0.467 0.000 1.021 98 V CA -0.868 61.066 62.300 -0.610 0.000 0.847 98 V CB 1.248 32.426 31.823 -1.075 0.000 0.990 98 V HN 0.688 nan 8.190 nan 0.000 0.444 99 K N 5.102 125.341 120.400 -0.270 0.000 2.213 99 K HA 0.694 5.036 4.320 0.037 0.000 0.270 99 K C -0.972 175.574 176.600 -0.090 0.000 1.002 99 K CA -0.458 55.732 56.287 -0.161 0.000 0.868 99 K CB 0.987 33.417 32.500 -0.117 0.000 1.093 99 K HN 0.607 nan 8.250 nan 0.000 0.454 100 L N 4.994 126.207 121.223 -0.018 0.000 2.331 100 L HA 0.571 4.933 4.340 0.037 0.000 0.268 100 L C -2.029 174.818 176.870 -0.039 0.000 1.015 100 L CA -2.692 52.152 54.840 0.008 0.000 0.807 100 L CB 1.379 43.492 42.059 0.091 0.000 1.293 100 L HN 0.586 nan 8.230 nan 0.000 0.451 101 P HA 0.062 nan 4.420 nan 0.000 0.271 101 P C -0.719 176.536 177.300 -0.075 0.000 1.233 101 P CA 0.136 63.181 63.100 -0.093 0.000 0.789 101 P CB 0.278 31.891 31.700 -0.145 0.000 0.951 102 D N 0.170 120.549 120.400 -0.035 0.000 3.012 102 D HA -0.180 4.483 4.640 0.037 0.000 0.222 102 D C 1.144 177.462 176.300 0.030 0.000 1.167 102 D CA 2.001 55.996 54.000 -0.008 0.000 0.854 102 D CB -1.726 39.059 40.800 -0.024 0.000 1.107 102 D HN 0.770 nan 8.370 nan 0.000 0.421 103 G N -0.789 108.027 108.800 0.027 0.000 2.267 103 G HA2 -0.414 3.568 3.960 0.037 0.000 0.257 103 G HA3 -0.414 3.568 3.960 0.037 0.000 0.257 103 G C 0.246 175.184 174.900 0.063 0.000 0.998 103 G CA 0.430 45.550 45.100 0.034 0.000 0.620 103 G HN 0.550 nan 8.290 nan 0.000 0.529 104 Y N 2.091 122.388 120.300 -0.006 0.000 2.597 104 Y HA 0.489 5.038 4.550 -0.002 0.000 0.336 104 Y C 0.481 176.416 175.900 0.060 0.000 1.216 104 Y CA 0.665 58.785 58.100 0.034 0.000 1.463 104 Y CB 0.613 39.100 38.460 0.046 0.000 1.303 104 Y HN 0.327 nan 8.280 nan 0.000 0.576 105 E N 6.425 126.133 120.200 -0.820 0.000 2.275 105 E HA 0.408 4.781 4.350 0.037 0.000 0.270 105 E C -1.865 174.371 176.600 -0.607 0.000 0.882 105 E CA -0.762 55.329 56.400 -0.516 0.000 0.758 105 E CB 1.148 30.661 29.700 -0.311 0.000 1.195 105 E HN 0.489 nan 8.360 nan 0.000 0.419 106 F N 1.137 120.898 119.950 -0.315 0.000 2.620 106 F HA 0.665 5.207 4.527 0.024 0.000 0.320 106 F C -1.158 174.649 175.800 0.012 0.000 1.069 106 F CA -1.063 56.870 58.000 -0.111 0.000 0.953 106 F CB 1.261 40.333 39.000 0.119 0.000 1.322 106 F HN 0.095 nan 8.300 nan 0.000 0.479 107 K N 1.731 122.278 120.400 0.245 0.000 2.207 107 K HA 0.540 4.882 4.320 0.037 0.000 0.255 107 K C -2.045 174.793 176.600 0.396 0.000 0.941 107 K CA -0.709 55.680 56.287 0.170 0.000 0.825 107 K CB 2.425 34.984 32.500 0.099 0.000 1.119 107 K HN 0.685 nan 8.250 nan 0.000 0.430 108 F N 4.703 124.751 119.950 0.163 0.000 2.529 108 F HA 0.366 4.913 4.527 0.034 0.000 0.320 108 F C -2.336 173.542 175.800 0.130 0.000 1.118 108 F CA -2.402 55.722 58.000 0.207 0.000 0.915 108 F CB 1.459 40.623 39.000 0.274 0.000 1.161 108 F HN 0.351 nan 8.300 nan 0.000 0.445 109 P HA -0.016 nan 4.420 nan 0.000 0.268 109 P C -0.916 176.304 177.300 -0.133 0.000 1.204 109 P CA -0.042 62.913 63.100 -0.241 0.000 0.768 109 P CB 0.634 32.149 31.700 -0.308 0.000 0.842 110 N N 3.056 121.767 118.700 0.019 0.000 2.415 110 N HA 0.045 4.808 4.740 0.037 0.000 0.250 110 N C 0.916 176.452 175.510 0.043 0.000 1.127 110 N CA 0.022 53.123 53.050 0.085 0.000 0.945 110 N CB -0.078 38.492 38.487 0.140 0.000 1.196 110 N HN 0.234 nan 8.380 nan 0.000 0.499 111 R N 1.687 122.216 120.500 0.048 0.000 2.246 111 R HA 0.156 4.518 4.340 0.037 0.000 0.199 111 R C 0.047 176.375 176.300 0.045 0.000 0.984 111 R CA 0.130 56.250 56.100 0.033 0.000 1.015 111 R CB 0.279 30.607 30.300 0.045 0.000 0.930 111 R HN 0.343 nan 8.270 nan 0.000 0.475 112 L N -0.123 121.135 121.223 0.057 0.000 2.416 112 L HA 0.193 4.556 4.340 0.037 0.000 0.263 112 L C 0.450 177.348 176.870 0.046 0.000 1.065 112 L CA -0.125 54.741 54.840 0.043 0.000 0.798 112 L CB 0.664 42.744 42.059 0.036 0.000 1.267 112 L HN -0.172 nan 8.230 nan 0.000 0.467 113 N N 0.567 119.290 118.700 0.038 0.000 2.839 113 N HA 0.282 5.044 4.740 0.037 0.000 0.314 113 N C -1.379 174.164 175.510 0.056 0.000 1.449 113 N CA -0.025 53.052 53.050 0.045 0.000 1.050 113 N CB -0.319 38.187 38.487 0.031 0.000 1.364 113 N HN 0.345 nan 8.380 nan 0.000 0.512 114 L N 0.729 121.996 121.223 0.073 0.000 2.260 114 L HA 0.257 4.619 4.340 0.037 0.000 0.289 114 L C 1.575 178.544 176.870 0.165 0.000 1.057 114 L CA -0.274 54.611 54.840 0.077 0.000 0.811 114 L CB 1.482 43.543 42.059 0.003 0.000 1.184 114 L HN 0.346 nan 8.230 nan 0.000 0.429 115 E N 2.829 123.109 120.200 0.133 0.000 2.106 115 E HA -0.024 4.348 4.350 0.037 0.000 0.192 115 E C 0.330 177.083 176.600 0.255 0.000 0.984 115 E CA 0.845 57.339 56.400 0.156 0.000 0.806 115 E CB 0.409 30.163 29.700 0.090 0.000 0.750 115 E HN 0.751 nan 8.360 nan 0.000 0.458 116 A N -0.122 122.827 122.820 0.215 0.000 2.587 116 A HA 0.547 4.889 4.320 0.037 0.000 0.293 116 A C -1.231 176.385 177.584 0.052 0.000 1.087 116 A CA -0.728 51.459 52.037 0.250 0.000 0.692 116 A CB 1.136 20.230 19.000 0.158 0.000 1.291 116 A HN 0.144 nan 8.150 nan 0.000 0.407 117 I N 1.403 121.962 120.570 -0.018 0.000 2.304 117 I HA 0.243 4.435 4.170 0.037 0.000 0.291 117 I C 0.372 176.506 176.117 0.030 0.000 1.018 117 I CA -0.085 61.158 61.300 -0.095 0.000 1.260 117 I CB 1.330 39.191 38.000 -0.232 0.000 1.390 117 I HN 0.835 nan 8.210 nan 0.000 0.475 118 N N 4.002 122.737 118.700 0.059 0.000 2.197 118 N HA 0.085 4.847 4.740 0.037 0.000 0.201 118 N C -0.874 174.734 175.510 0.162 0.000 1.148 118 N CA -0.170 52.934 53.050 0.090 0.000 0.883 118 N CB 0.687 39.217 38.487 0.072 0.000 1.012 118 N HN 0.507 nan 8.380 nan 0.000 0.507 119 Y N 1.228 121.537 120.300 0.014 0.000 2.406 119 Y HA 0.553 5.125 4.550 0.037 0.000 0.340 119 Y C -1.477 174.448 175.900 0.042 0.000 0.975 119 Y CA -1.085 57.032 58.100 0.028 0.000 1.056 119 Y CB 1.139 39.608 38.460 0.015 0.000 1.210 119 Y HN -0.234 nan 8.280 nan 0.000 0.448 120 M N 5.760 125.060 119.600 -0.499 0.000 2.326 120 M HA 0.861 5.364 4.480 0.037 0.000 0.292 120 M C -2.070 173.884 176.300 -0.577 0.000 1.081 120 M CA -0.565 54.494 55.300 -0.401 0.000 0.919 120 M CB 1.822 34.351 32.600 -0.119 0.000 1.634 120 M HN 0.857 nan 8.290 nan 0.000 0.451 121 A N 3.242 125.834 122.820 -0.380 0.000 2.422 121 A HA 0.948 5.290 4.320 0.037 0.000 0.302 121 A C -1.414 176.180 177.584 0.017 0.000 1.041 121 A CA -0.525 51.402 52.037 -0.182 0.000 0.708 121 A CB 1.586 20.515 19.000 -0.118 0.000 1.257 121 A HN 1.012 nan 8.150 nan 0.000 0.414 122 A N 1.355 124.219 122.820 0.074 0.000 2.337 122 A HA 0.871 5.213 4.320 0.037 0.000 0.331 122 A C -0.829 176.859 177.584 0.174 0.000 1.137 122 A CA -0.349 51.791 52.037 0.173 0.000 0.807 122 A CB 1.308 20.448 19.000 0.235 0.000 1.250 122 A HN 0.866 nan 8.150 nan 0.000 0.468 123 D N -1.466 119.067 120.400 0.222 0.000 2.623 123 D HA 0.580 5.243 4.640 0.037 0.000 0.241 123 D C 0.246 176.687 176.300 0.236 0.000 1.241 123 D CA 1.160 55.277 54.000 0.196 0.000 0.788 123 D CB 1.719 42.626 40.800 0.179 0.000 1.413 123 D HN 1.651 nan 8.370 nan 0.000 0.429 124 G N 1.627 110.542 108.800 0.192 0.000 2.499 124 G HA2 -0.171 3.811 3.960 0.037 0.000 0.232 124 G HA3 -0.171 3.811 3.960 0.037 0.000 0.232 124 G C -0.620 174.401 174.900 0.202 0.000 1.251 124 G CA -0.014 45.206 45.100 0.200 0.000 0.917 124 G HN 0.556 nan 8.290 nan 0.000 0.580 125 D N 0.806 121.349 120.400 0.237 0.000 3.085 125 D HA 0.438 5.100 4.640 0.037 0.000 0.243 125 D C -0.456 175.941 176.300 0.161 0.000 1.232 125 D CA 0.622 54.717 54.000 0.159 0.000 0.913 125 D CB -0.110 40.761 40.800 0.118 0.000 1.108 125 D HN 0.294 nan 8.370 nan 0.000 0.468 126 F N 1.039 120.937 119.950 -0.086 0.000 2.617 126 F HA 0.257 4.805 4.527 0.036 0.000 0.325 126 F C -0.746 174.959 175.800 -0.158 0.000 1.179 126 F CA -1.017 56.818 58.000 -0.275 0.000 0.965 126 F CB 1.527 40.190 39.000 -0.560 0.000 1.232 126 F HN -0.359 nan 8.300 nan 0.000 0.461 127 K N 7.967 128.036 120.400 -0.552 0.000 2.316 127 K HA 0.481 4.823 4.320 0.037 0.000 0.267 127 K C -0.442 175.777 176.600 -0.636 0.000 1.025 127 K CA -0.524 55.505 56.287 -0.431 0.000 0.896 127 K CB 0.688 33.035 32.500 -0.256 0.000 1.124 127 K HN 0.674 nan 8.250 nan 0.000 0.451 128 I N 5.043 125.321 120.570 -0.486 0.000 2.598 128 I HA -0.026 4.166 4.170 0.037 0.000 0.284 128 I C 0.731 176.698 176.117 -0.250 0.000 1.140 128 I CA 0.385 61.454 61.300 -0.384 0.000 1.420 128 I CB 0.263 38.164 38.000 -0.165 0.000 1.387 128 I HN 0.403 nan 8.210 nan 0.000 0.553 132 A N 3.958 126.508 122.820 -0.450 0.000 2.414 132 A HA 1.004 5.346 4.320 0.037 0.000 0.306 132 A C -1.506 175.748 177.584 -0.550 0.000 1.054 132 A CA -0.455 51.342 52.037 -0.400 0.000 0.724 132 A CB 1.417 20.325 19.000 -0.154 0.000 1.267 132 A HN 0.721 nan 8.150 nan 0.000 0.418 133 F N 1.289 121.245 119.950 0.010 0.000 2.444 133 F HA 0.606 5.157 4.527 0.039 0.000 0.342 133 F C 0.259 176.066 175.800 0.011 0.000 1.121 133 F CA -0.257 57.752 58.000 0.015 0.000 0.997 133 F CB 1.927 40.938 39.000 0.018 0.000 1.130 133 F HN 0.670 nan 8.300 nan 0.000 0.454 134 D N 0.000 120.493 120.400 0.155 0.000 6.856 134 D HA 0.000 4.662 4.640 0.037 0.000 0.175 134 D CA 0.000 54.050 54.000 0.082 0.000 0.868 134 D CB 0.000 40.820 40.800 0.034 0.000 0.688 134 D HN 0.000 nan 8.370 nan 0.000 0.683