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 1rlb_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGESKCPLMV KVLDAVRGSP AINVAVHVFR KAADDTWEPF ASGKTSESGE DATA SEQUENCE LHGLTTEEQF VEGIYKVEID TKSYWKALGI SPFHEHAEVV FTANDSGPRR DATA SEQUENCE YTIAALLSPY SYSTTAVVTN PKE 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.718 174.700 0.029 0.000 1.109 5 T CA 0.000 62.126 62.100 0.044 0.000 1.349 5 T CB 0.000 68.902 68.868 0.056 0.000 0.612 6 G N -0.263 108.548 108.800 0.019 0.000 2.535 6 G HA2 0.495 4.455 3.960 -0.000 0.000 0.303 6 G HA3 0.495 4.455 3.960 -0.000 0.000 0.303 6 G C 0.512 175.417 174.900 0.008 0.000 1.237 6 G CA -0.072 45.031 45.100 0.006 0.000 0.986 6 G HN 0.548 nan 8.290 nan 0.000 0.494 7 E N -0.896 119.307 120.200 0.006 0.000 2.021 7 E HA -0.021 4.329 4.350 -0.000 0.000 0.189 7 E C 1.615 178.216 176.600 0.002 0.000 0.980 7 E CA 1.446 57.850 56.400 0.006 0.000 0.803 7 E CB 0.219 29.922 29.700 0.006 0.000 0.766 7 E HN 0.339 nan 8.360 nan 0.000 0.449 8 S N -0.928 114.770 115.700 -0.005 0.000 2.700 8 S HA 0.198 4.668 4.470 -0.000 0.000 0.272 8 S C -0.055 174.531 174.600 -0.024 0.000 1.052 8 S CA -0.446 57.745 58.200 -0.014 0.000 1.317 8 S CB 1.151 64.346 63.200 -0.009 0.000 1.212 8 S HN -0.011 nan 8.310 nan 0.000 0.675 9 K N 1.416 121.808 120.400 -0.013 0.000 2.379 9 K HA 0.428 4.748 4.320 -0.000 0.000 0.284 9 K C -0.858 175.729 176.600 -0.022 0.000 1.044 9 K CA 0.168 56.452 56.287 -0.004 0.000 0.974 9 K CB 0.756 33.264 32.500 0.013 0.000 0.962 9 K HN 0.175 nan 8.250 nan 0.000 0.474 10 C N 6.183 125.475 119.300 -0.015 0.000 3.226 10 C HA 0.173 4.633 4.460 -0.000 0.000 0.365 10 C C -1.463 173.555 174.990 0.046 0.000 1.027 10 C CA -1.462 57.534 59.018 -0.037 0.000 1.319 10 C CB 0.715 28.357 27.740 -0.163 0.000 1.718 10 C HN 0.773 nan 8.230 nan 0.000 0.554 11 P HA -0.107 nan 4.420 nan 0.000 0.214 11 P C 0.172 177.703 177.300 0.385 0.000 1.163 11 P CA 1.248 64.532 63.100 0.307 0.000 0.889 11 P CB 0.492 32.439 31.700 0.412 0.000 0.790 12 L N -0.818 120.479 121.223 0.124 0.000 2.381 12 L HA 0.604 4.944 4.340 -0.000 0.000 0.274 12 L C -0.828 176.065 176.870 0.039 0.000 0.988 12 L CA -0.656 54.225 54.840 0.069 0.000 0.824 12 L CB 1.618 43.539 42.059 -0.231 0.000 1.263 12 L HN -0.136 nan 8.230 nan 0.000 0.410 13 M N 5.155 124.793 119.600 0.064 0.000 2.322 13 M HA 0.492 4.972 4.480 -0.000 0.000 0.286 13 M C -1.888 174.445 176.300 0.056 0.000 1.111 13 M CA -0.449 54.884 55.300 0.055 0.000 0.941 13 M CB 2.290 34.898 32.600 0.013 0.000 1.671 13 M HN 0.331 nan 8.290 nan 0.000 0.470 14 V N 3.771 123.728 119.914 0.072 0.000 2.555 14 V HA 0.568 4.688 4.120 -0.000 0.000 0.302 14 V C -0.634 175.482 176.094 0.036 0.000 1.038 14 V CA -0.725 61.595 62.300 0.034 0.000 0.887 14 V CB 2.339 34.170 31.823 0.014 0.000 0.991 14 V HN 0.791 nan 8.190 nan 0.000 0.434 15 K N 3.065 123.472 120.400 0.011 0.000 2.443 15 K HA 0.815 5.135 4.320 -0.000 0.000 0.252 15 K C -1.681 174.904 176.600 -0.025 0.000 0.933 15 K CA -0.402 55.886 56.287 0.001 0.000 0.792 15 K CB 2.105 34.613 32.500 0.013 0.000 1.185 15 K HN 0.471 nan 8.250 nan 0.000 0.425 16 V N 5.002 124.886 119.914 -0.050 0.000 2.789 16 V HA 0.598 4.718 4.120 -0.000 0.000 0.311 16 V C -0.809 175.224 176.094 -0.101 0.000 1.073 16 V CA -0.913 61.332 62.300 -0.092 0.000 0.921 16 V CB 1.639 33.375 31.823 -0.145 0.000 1.009 16 V HN 0.676 nan 8.190 nan 0.000 0.426 17 L N 2.278 123.437 121.223 -0.106 0.000 2.393 17 L HA 0.625 4.965 4.340 -0.000 0.000 0.260 17 L C -1.277 175.549 176.870 -0.073 0.000 1.002 17 L CA -0.534 54.262 54.840 -0.072 0.000 0.818 17 L CB 2.644 44.693 42.059 -0.016 0.000 1.369 17 L HN 0.547 nan 8.230 nan 0.000 0.412 18 D N 1.273 121.667 120.400 -0.009 0.000 2.472 18 D HA 0.385 5.025 4.640 -0.000 0.000 0.234 18 D C 0.463 176.850 176.300 0.145 0.000 1.088 18 D CA -0.240 53.815 54.000 0.091 0.000 0.882 18 D CB 2.020 42.916 40.800 0.160 0.000 1.037 18 D HN 0.607 nan 8.370 nan 0.000 0.520 19 A N 2.893 125.808 122.820 0.159 0.000 2.239 19 A HA 0.041 4.361 4.320 -0.000 0.000 0.209 19 A C 1.608 179.279 177.584 0.146 0.000 1.171 19 A CA 0.450 52.567 52.037 0.132 0.000 0.768 19 A CB 0.173 19.244 19.000 0.119 0.000 0.790 19 A HN 0.450 nan 8.150 nan 0.000 0.478 20 V N -1.064 118.979 119.914 0.214 0.000 2.788 20 V HA 0.065 4.185 4.120 -0.000 0.000 0.241 20 V C 1.681 177.875 176.094 0.167 0.000 1.083 20 V CA 0.927 63.338 62.300 0.184 0.000 1.103 20 V CB -0.352 31.613 31.823 0.235 0.000 0.800 20 V HN 0.473 nan 8.190 nan 0.000 0.476 21 R N 0.481 121.105 120.500 0.206 0.000 2.696 21 R HA 0.330 4.670 4.340 -0.000 0.000 0.355 21 R C 1.271 177.643 176.300 0.119 0.000 1.138 21 R CA 0.426 56.622 56.100 0.159 0.000 1.059 21 R CB 0.392 30.806 30.300 0.190 0.000 1.380 21 R HN 0.484 nan 8.270 nan 0.000 0.578 22 G N 1.834 110.694 108.800 0.102 0.000 2.439 22 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.305 22 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.305 22 G C 0.061 175.000 174.900 0.065 0.000 0.966 22 G CA 1.263 46.407 45.100 0.073 0.000 0.890 22 G HN 0.522 nan 8.290 nan 0.000 0.513 23 S N -2.507 113.239 115.700 0.076 0.000 2.688 23 S HA 0.757 5.227 4.470 -0.000 0.000 0.275 23 S C -3.385 171.248 174.600 0.055 0.000 1.175 23 S CA -1.557 56.680 58.200 0.060 0.000 0.818 23 S CB 2.064 65.302 63.200 0.064 0.000 1.157 23 S HN -0.031 nan 8.310 nan 0.000 0.482 24 P HA 0.269 nan 4.420 nan 0.000 0.263 24 P C -0.693 176.638 177.300 0.052 0.000 1.195 24 P CA 0.282 63.397 63.100 0.025 0.000 0.762 24 P CB 0.231 31.939 31.700 0.014 0.000 0.799 25 A N 5.908 128.714 122.820 -0.023 0.000 2.899 25 A HA 0.136 4.456 4.320 -0.000 0.000 0.287 25 A C 0.533 178.191 177.584 0.123 0.000 1.715 25 A CA -0.181 51.821 52.037 -0.059 0.000 1.393 25 A CB -1.228 17.439 19.000 -0.555 0.000 1.070 25 A HN 0.482 nan 8.150 nan 0.000 0.587 26 I N 1.224 121.917 120.570 0.205 0.000 2.496 26 I HA 0.032 4.202 4.170 -0.000 0.000 0.285 26 I C 1.050 177.224 176.117 0.096 0.000 1.080 26 I CA 0.060 61.417 61.300 0.095 0.000 1.404 26 I CB 0.247 38.272 38.000 0.041 0.000 1.403 26 I HN 0.866 nan 8.210 nan 0.000 0.539 27 N N 2.360 121.084 118.700 0.041 0.000 2.869 27 N HA -0.132 4.608 4.740 -0.000 0.000 0.249 27 N C -0.431 175.101 175.510 0.036 0.000 1.104 27 N CA -0.279 52.783 53.050 0.020 0.000 0.760 27 N CB -0.276 38.209 38.487 -0.003 0.000 1.108 27 N HN 0.312 nan 8.380 nan 0.000 0.555 28 V N 0.812 120.751 119.914 0.041 0.000 3.051 28 V HA 0.448 4.568 4.120 -0.000 0.000 0.306 28 V C 0.986 177.079 176.094 -0.001 0.000 1.083 28 V CA 0.335 62.651 62.300 0.026 0.000 1.104 28 V CB 1.553 33.347 31.823 -0.049 0.000 1.027 28 V HN 0.294 nan 8.190 nan 0.000 0.483 29 A N 3.833 126.664 122.820 0.019 0.000 2.540 29 A HA 0.623 4.943 4.320 -0.000 0.000 0.340 29 A C -0.430 177.146 177.584 -0.014 0.000 1.424 29 A CA -0.407 51.650 52.037 0.034 0.000 0.940 29 A CB -0.017 19.102 19.000 0.197 0.000 1.149 29 A HN 0.613 nan 8.150 nan 0.000 0.505 30 V N 2.566 122.382 119.914 -0.163 0.000 2.583 30 V HA 0.235 4.355 4.120 -0.000 0.000 0.287 30 V C -0.219 175.567 176.094 -0.513 0.000 1.051 30 V CA -0.118 62.071 62.300 -0.186 0.000 1.010 30 V CB 0.517 32.278 31.823 -0.104 0.000 0.988 30 V HN 0.823 nan 8.190 nan 0.000 0.478 31 H N 2.010 121.069 119.070 -0.018 0.000 2.675 31 H HA 0.426 4.982 4.556 -0.000 0.000 0.258 31 H C -0.537 174.873 175.328 0.136 0.000 1.271 31 H CA -0.531 55.554 56.048 0.061 0.000 1.462 31 H CB 1.187 30.919 29.762 -0.050 0.000 1.467 31 H HN 0.445 nan 8.280 nan 0.000 0.501 32 V N 3.883 123.954 119.914 0.262 0.000 2.439 32 V HA 0.043 4.163 4.120 -0.000 0.000 0.271 32 V C -0.029 176.439 176.094 0.623 0.000 1.040 32 V CA 0.051 62.564 62.300 0.355 0.000 1.002 32 V CB -0.633 31.392 31.823 0.337 0.000 1.000 32 V HN 0.429 nan 8.190 nan 0.000 0.477 33 F N 4.336 124.403 119.950 0.196 0.000 2.422 33 F HA 0.596 5.123 4.527 -0.000 0.000 0.333 33 F C 0.492 176.453 175.800 0.267 0.000 1.095 33 F CA -1.138 57.025 58.000 0.271 0.000 1.038 33 F CB 1.492 40.653 39.000 0.267 0.000 1.156 33 F HN 0.352 nan 8.300 nan 0.000 0.483 34 R N 3.598 124.194 120.500 0.160 0.000 2.343 34 R HA 0.283 4.623 4.340 -0.000 0.000 0.320 34 R C -0.537 175.571 176.300 -0.320 0.000 0.956 34 R CA -0.716 55.156 56.100 -0.380 0.000 0.836 34 R CB 1.080 30.927 30.300 -0.756 0.000 1.151 34 R HN 0.712 nan 8.270 nan 0.000 0.450 35 K N 3.030 123.009 120.400 -0.702 0.000 2.368 35 K HA 0.290 4.610 4.320 -0.000 0.000 0.282 35 K C -0.805 175.468 176.600 -0.545 0.000 1.035 35 K CA -0.042 55.611 56.287 -1.055 0.000 0.973 35 K CB 1.107 32.645 32.500 -1.603 0.000 0.957 35 K HN 0.681 nan 8.250 nan 0.000 0.474 36 A N 2.984 125.556 122.820 -0.414 0.000 2.468 36 A HA 0.580 4.900 4.320 -0.000 0.000 0.277 36 A C 0.949 178.405 177.584 -0.214 0.000 1.203 36 A CA 0.081 51.965 52.037 -0.254 0.000 0.932 36 A CB 0.369 19.258 19.000 -0.185 0.000 1.438 36 A HN 0.845 nan 8.150 nan 0.000 0.468 37 A N -0.152 122.582 122.820 -0.143 0.000 2.183 37 A HA -0.180 4.140 4.320 -0.000 0.000 0.224 37 A C 0.700 178.224 177.584 -0.101 0.000 1.169 37 A CA 2.347 54.319 52.037 -0.108 0.000 0.674 37 A CB -0.779 18.174 19.000 -0.078 0.000 0.812 37 A HN 0.872 nan 8.150 nan 0.000 0.481 38 D N -3.127 117.203 120.400 -0.117 0.000 2.914 38 D HA 0.121 4.761 4.640 -0.000 0.000 0.349 38 D C -0.931 175.308 176.300 -0.102 0.000 1.540 38 D CA 0.105 54.051 54.000 -0.089 0.000 0.778 38 D CB -0.724 40.037 40.800 -0.065 0.000 1.213 38 D HN 0.287 nan 8.370 nan 0.000 0.451 39 D N 0.700 121.006 120.400 -0.156 0.000 2.746 39 D HA -0.111 4.529 4.640 -0.000 0.000 0.236 39 D C -0.749 175.442 176.300 -0.182 0.000 1.129 39 D CA 0.975 54.867 54.000 -0.180 0.000 0.691 39 D CB -1.412 39.346 40.800 -0.070 0.000 1.077 39 D HN 0.287 nan 8.370 nan 0.000 0.432 40 T N 0.401 114.813 114.554 -0.237 0.000 2.815 40 T HA 0.291 4.641 4.350 -0.000 0.000 0.289 40 T C -0.032 174.526 174.700 -0.237 0.000 1.000 40 T CA -0.437 61.581 62.100 -0.135 0.000 0.958 40 T CB 0.658 69.475 68.868 -0.084 0.000 0.944 40 T HN 0.076 nan 8.240 nan 0.000 0.442 41 W N 3.452 124.774 121.300 0.035 0.000 2.581 41 W HA 0.240 4.900 4.660 -0.000 0.000 0.359 41 W C 0.930 177.373 176.519 -0.128 0.000 1.167 41 W CA -0.448 56.943 57.345 0.077 0.000 1.517 41 W CB 0.167 29.846 29.460 0.365 0.000 1.519 41 W HN 0.537 nan 8.180 nan 0.000 0.431 42 E N 4.651 124.798 120.200 -0.088 0.000 2.229 42 E HA 0.157 4.507 4.350 -0.000 0.000 0.283 42 E C -2.093 174.271 176.600 -0.394 0.000 1.030 42 E CA -2.204 54.065 56.400 -0.218 0.000 0.836 42 E CB 1.025 30.631 29.700 -0.157 0.000 1.068 42 E HN -0.060 nan 8.360 nan 0.000 0.401 43 P HA -0.109 nan 4.420 nan 0.000 0.258 43 P C -0.858 176.310 177.300 -0.219 0.000 1.172 43 P CA 0.645 63.338 63.100 -0.679 0.000 0.762 43 P CB 0.146 31.561 31.700 -0.474 0.000 0.764 44 F N 4.801 124.653 119.950 -0.165 0.000 2.414 44 F HA 0.561 5.088 4.527 -0.000 0.000 0.255 44 F C 0.495 176.305 175.800 0.017 0.000 1.032 44 F CA 0.649 58.624 58.000 -0.043 0.000 1.049 44 F CB 0.000 39.011 39.000 0.017 0.000 1.140 44 F HN 0.287 nan 8.300 nan 0.000 0.643 45 A N -0.434 122.561 122.820 0.292 0.000 2.569 45 A HA 0.715 5.035 4.320 -0.000 0.000 0.290 45 A C -1.169 176.491 177.584 0.126 0.000 1.136 45 A CA -0.272 51.832 52.037 0.112 0.000 0.710 45 A CB 1.240 20.318 19.000 0.131 0.000 1.303 45 A HN 0.292 nan 8.150 nan 0.000 0.413 46 S N -1.969 113.745 115.700 0.023 0.000 2.570 46 S HA 0.868 5.338 4.470 -0.000 0.000 0.270 46 S C -0.336 174.205 174.600 -0.099 0.000 1.149 46 S CA 0.235 58.379 58.200 -0.094 0.000 0.837 46 S CB 1.857 65.007 63.200 -0.083 0.000 1.124 46 S HN 2.342 nan 8.310 nan 0.000 0.465 47 G N 1.560 110.260 108.800 -0.167 0.000 2.428 47 G HA2 0.528 4.488 3.960 -0.000 0.000 0.304 47 G HA3 0.528 4.488 3.960 -0.000 0.000 0.304 47 G C -2.291 172.554 174.900 -0.091 0.000 1.303 47 G CA -0.604 44.441 45.100 -0.091 0.000 0.825 47 G HN 0.617 nan 8.290 nan 0.000 0.484 48 K N 0.704 121.074 120.400 -0.050 0.000 2.443 48 K HA 0.552 4.872 4.320 -0.000 0.000 0.252 48 K C -0.151 176.428 176.600 -0.035 0.000 0.933 48 K CA -0.602 55.664 56.287 -0.035 0.000 0.792 48 K CB 1.953 34.441 32.500 -0.019 0.000 1.185 48 K HN 0.795 nan 8.250 nan 0.000 0.425 49 T N -0.531 114.003 114.554 -0.033 0.000 2.930 49 T HA 0.069 4.419 4.350 -0.000 0.000 0.306 49 T C 0.737 175.412 174.700 -0.042 0.000 1.045 49 T CA -0.495 61.580 62.100 -0.042 0.000 1.134 49 T CB 1.413 70.257 68.868 -0.040 0.000 0.961 49 T HN 0.382 nan 8.240 nan 0.000 0.545 50 S N 0.664 116.322 115.700 -0.069 0.000 2.626 50 S HA 0.070 4.540 4.470 -0.000 0.000 0.257 50 S C 1.548 176.119 174.600 -0.048 0.000 1.288 50 S CA -0.574 57.584 58.200 -0.069 0.000 0.980 50 S CB 0.213 63.344 63.200 -0.116 0.000 0.975 50 S HN 0.788 nan 8.310 nan 0.000 0.577 51 E N 0.748 120.924 120.200 -0.041 0.000 2.209 51 E HA -0.094 4.256 4.350 -0.000 0.000 0.196 51 E C 1.804 178.389 176.600 -0.025 0.000 0.993 51 E CA 1.373 57.758 56.400 -0.025 0.000 0.819 51 E CB -0.389 29.298 29.700 -0.021 0.000 0.745 51 E HN 0.646 nan 8.360 nan 0.000 0.477 52 S N -1.115 114.558 115.700 -0.046 0.000 2.605 52 S HA 0.294 4.764 4.470 -0.000 0.000 0.217 52 S C 1.357 175.929 174.600 -0.046 0.000 0.958 52 S CA 0.309 58.482 58.200 -0.044 0.000 0.919 52 S CB 0.487 63.649 63.200 -0.062 0.000 0.780 52 S HN 0.251 nan 8.310 nan 0.000 0.507 53 G N 1.039 109.811 108.800 -0.047 0.000 2.221 53 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.265 53 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.265 53 G C -0.446 174.419 174.900 -0.058 0.000 1.041 53 G CA 0.044 45.118 45.100 -0.044 0.000 0.807 53 G HN 0.610 nan 8.290 nan 0.000 0.502 54 E N -0.782 119.356 120.200 -0.102 0.000 2.246 54 E HA 0.564 4.914 4.350 -0.000 0.000 0.266 54 E C 0.062 176.572 176.600 -0.151 0.000 0.880 54 E CA -0.849 55.475 56.400 -0.127 0.000 0.762 54 E CB 2.227 31.762 29.700 -0.275 0.000 1.180 54 E HN 0.247 nan 8.360 nan 0.000 0.416 55 L N 3.196 124.401 121.223 -0.029 0.000 2.418 55 L HA 0.361 4.701 4.340 -0.000 0.000 0.265 55 L C -0.824 176.134 176.870 0.146 0.000 1.143 55 L CA -0.215 54.630 54.840 0.008 0.000 0.809 55 L CB 0.427 42.495 42.059 0.014 0.000 1.124 55 L HN 0.628 nan 8.230 nan 0.000 0.456 56 H N 1.155 120.223 119.070 -0.004 0.000 3.012 56 H HA 0.386 4.942 4.556 -0.000 0.000 0.367 56 H C 0.029 175.359 175.328 0.005 0.000 1.211 56 H CA -0.769 55.282 56.048 0.003 0.000 1.139 56 H CB 1.916 31.681 29.762 0.005 0.000 1.838 56 H HN 0.695 nan 8.280 nan 0.000 0.550 57 G N 1.752 110.604 108.800 0.086 0.000 2.359 57 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.298 57 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.298 57 G C 0.619 175.543 174.900 0.041 0.000 1.030 57 G CA 0.583 45.711 45.100 0.046 0.000 1.149 57 G HN 0.568 nan 8.290 nan 0.000 0.512 58 L N -0.719 120.527 121.223 0.039 0.000 2.492 58 L HA 0.322 4.662 4.340 -0.000 0.000 0.223 58 L C 1.503 178.419 176.870 0.077 0.000 1.132 58 L CA 1.409 56.282 54.840 0.055 0.000 0.850 58 L CB 0.400 42.504 42.059 0.074 0.000 0.966 58 L HN 0.568 nan 8.230 nan 0.000 0.454 59 T N -2.012 112.574 114.554 0.053 0.000 2.733 59 T HA 0.293 4.643 4.350 -0.000 0.000 0.312 59 T C -0.757 173.983 174.700 0.065 0.000 1.590 59 T CA -0.342 61.811 62.100 0.089 0.000 1.005 59 T CB 1.256 70.254 68.868 0.218 0.000 1.528 59 T HN 0.048 nan 8.240 nan 0.000 0.496 60 T N 0.008 114.622 114.554 0.099 0.000 2.944 60 T HA 0.552 4.902 4.350 -0.000 0.000 0.284 60 T C 0.995 175.794 174.700 0.165 0.000 1.010 60 T CA -0.641 61.520 62.100 0.101 0.000 1.025 60 T CB 1.436 70.349 68.868 0.075 0.000 1.079 60 T HN 0.667 nan 8.240 nan 0.000 0.516 61 E N -0.127 120.163 120.200 0.149 0.000 2.268 61 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 61 E C 1.549 178.247 176.600 0.164 0.000 0.995 61 E CA 0.697 57.206 56.400 0.181 0.000 0.836 61 E CB 0.039 29.813 29.700 0.125 0.000 0.763 61 E HN 0.722 nan 8.360 nan 0.000 0.491 62 E N 0.612 120.888 120.200 0.126 0.000 2.435 62 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 62 E C 1.458 178.149 176.600 0.152 0.000 1.029 62 E CA 0.647 57.115 56.400 0.113 0.000 0.865 62 E CB 0.232 29.977 29.700 0.074 0.000 0.833 62 E HN 0.078 nan 8.360 nan 0.000 0.510 63 Q N -0.983 118.938 119.800 0.202 0.000 2.354 63 Q HA 0.150 4.490 4.340 -0.000 0.000 0.203 63 Q C -0.396 175.903 176.000 0.499 0.000 0.933 63 Q CA 0.137 56.109 55.803 0.281 0.000 0.901 63 Q CB 0.171 29.046 28.738 0.228 0.000 1.007 63 Q HN 0.138 nan 8.270 nan 0.000 0.495 64 F N 2.225 122.316 119.950 0.235 0.000 2.464 64 F HA 0.247 4.774 4.527 -0.000 0.000 0.353 64 F C 0.045 175.875 175.800 0.050 0.000 1.191 64 F CA -1.681 56.377 58.000 0.096 0.000 1.147 64 F CB -0.455 38.524 39.000 -0.036 0.000 1.294 64 F HN -0.224 nan 8.300 nan 0.000 0.583 65 V N 2.408 122.511 119.914 0.316 0.000 2.975 65 V HA 0.508 4.628 4.120 -0.000 0.000 0.318 65 V C 0.045 176.174 176.094 0.059 0.000 1.077 65 V CA -1.109 61.273 62.300 0.136 0.000 1.000 65 V CB 1.528 33.445 31.823 0.156 0.000 1.066 65 V HN 0.505 nan 8.190 nan 0.000 0.452 66 E N 1.795 121.988 120.200 -0.012 0.000 2.463 66 E HA 0.472 4.822 4.350 -0.000 0.000 0.248 66 E C 0.264 176.865 176.600 0.002 0.000 1.106 66 E CA 0.796 57.163 56.400 -0.055 0.000 0.946 66 E CB 0.103 29.775 29.700 -0.046 0.000 0.971 66 E HN 1.103 nan 8.360 nan 0.000 0.478 67 G N 2.497 111.315 108.800 0.031 0.000 2.547 67 G HA2 0.307 4.267 3.960 -0.000 0.000 0.291 67 G HA3 0.307 4.267 3.960 -0.000 0.000 0.291 67 G C -0.899 174.030 174.900 0.049 0.000 1.471 67 G CA -1.018 44.100 45.100 0.031 0.000 0.798 67 G HN 0.375 nan 8.290 nan 0.000 0.504 68 I N 1.984 122.520 120.570 -0.057 0.000 2.406 68 I HA 0.179 4.349 4.170 -0.000 0.000 0.293 68 I C -0.234 175.920 176.117 0.063 0.000 1.101 68 I CA -0.155 61.141 61.300 -0.008 0.000 1.334 68 I CB -0.130 37.845 38.000 -0.042 0.000 1.421 68 I HN 0.309 nan 8.210 nan 0.000 0.513 69 Y N 5.756 125.944 120.300 -0.188 0.000 2.418 69 Y HA 0.482 5.032 4.550 -0.000 0.000 0.327 69 Y C 0.355 176.425 175.900 0.282 0.000 1.309 69 Y CA -1.026 57.070 58.100 -0.006 0.000 1.423 69 Y CB 0.848 39.068 38.460 -0.401 0.000 1.423 69 Y HN 0.372 nan 8.280 nan 0.000 0.532 70 K N 0.221 120.874 120.400 0.422 0.000 2.651 70 K HA 0.510 4.830 4.320 -0.000 0.000 0.259 70 K C -2.426 174.258 176.600 0.141 0.000 1.017 70 K CA -0.332 56.039 56.287 0.140 0.000 0.897 70 K CB 1.125 33.328 32.500 -0.496 0.000 1.262 70 K HN 0.439 nan 8.250 nan 0.000 0.460 71 V N 4.048 124.065 119.914 0.171 0.000 2.406 71 V HA 0.252 4.372 4.120 -0.000 0.000 0.272 71 V C -0.367 175.693 176.094 -0.055 0.000 1.043 71 V CA -0.178 62.168 62.300 0.077 0.000 0.915 71 V CB 1.208 33.082 31.823 0.086 0.000 0.988 71 V HN 0.799 nan 8.190 nan 0.000 0.466 72 E N 5.873 125.996 120.200 -0.129 0.000 2.165 72 E HA 0.498 4.848 4.350 -0.000 0.000 0.266 72 E C -1.225 175.296 176.600 -0.132 0.000 0.889 72 E CA -0.640 55.620 56.400 -0.233 0.000 0.756 72 E CB 1.419 30.828 29.700 -0.484 0.000 1.131 72 E HN 0.625 nan 8.360 nan 0.000 0.411 73 I N 3.716 124.215 120.570 -0.119 0.000 2.339 73 I HA 0.121 4.291 4.170 -0.000 0.000 0.290 73 I C -0.271 175.813 176.117 -0.055 0.000 0.994 73 I CA -0.744 60.507 61.300 -0.081 0.000 1.191 73 I CB 1.375 39.309 38.000 -0.110 0.000 1.343 73 I HN 0.520 nan 8.210 nan 0.000 0.458 74 D N 4.809 125.203 120.400 -0.010 0.000 2.416 74 D HA 0.038 4.678 4.640 -0.000 0.000 0.240 74 D C 1.244 177.533 176.300 -0.018 0.000 1.250 74 D CA -0.024 53.984 54.000 0.013 0.000 0.967 74 D CB 0.812 41.636 40.800 0.040 0.000 1.059 74 D HN 0.677 nan 8.370 nan 0.000 0.512 75 T N 1.139 115.677 114.554 -0.026 0.000 2.781 75 T HA -0.107 4.243 4.350 -0.000 0.000 0.252 75 T C 1.867 176.586 174.700 0.032 0.000 1.039 75 T CA 0.761 62.822 62.100 -0.064 0.000 1.147 75 T CB -0.287 68.568 68.868 -0.022 0.000 0.865 75 T HN 0.346 nan 8.240 nan 0.000 0.423 76 K N 1.180 121.643 120.400 0.105 0.000 2.071 76 K HA -0.230 4.090 4.320 -0.000 0.000 0.217 76 K C 2.478 179.157 176.600 0.131 0.000 1.054 76 K CA 2.140 58.518 56.287 0.151 0.000 0.937 76 K CB -0.673 31.869 32.500 0.069 0.000 0.719 76 K HN 0.366 nan 8.250 nan 0.000 0.454 77 S N -0.212 115.528 115.700 0.067 0.000 2.374 77 S HA -0.211 4.259 4.470 -0.000 0.000 0.227 77 S C 1.609 176.220 174.600 0.019 0.000 1.037 77 S CA 1.560 59.785 58.200 0.042 0.000 1.024 77 S CB -0.571 62.643 63.200 0.023 0.000 0.861 77 S HN 0.463 nan 8.310 nan 0.000 0.456 78 Y N 0.376 120.568 120.300 -0.180 0.000 2.207 78 Y HA -0.218 4.332 4.550 -0.000 0.000 0.287 78 Y C 1.859 177.590 175.900 -0.282 0.000 1.156 78 Y CA 1.464 59.351 58.100 -0.355 0.000 1.182 78 Y CB -0.244 37.803 38.460 -0.688 0.000 0.979 78 Y HN 0.332 nan 8.280 nan 0.000 0.521 79 W N -0.083 121.325 121.300 0.180 0.000 2.488 79 W HA -0.033 4.627 4.660 -0.000 0.000 0.304 79 W C 2.464 179.003 176.519 0.034 0.000 1.175 79 W CA 0.338 57.753 57.345 0.117 0.000 1.365 79 W CB -0.311 29.229 29.460 0.134 0.000 1.131 79 W HN -0.310 nan 8.180 nan 0.000 0.520 80 K N 0.544 121.102 120.400 0.263 0.000 2.077 80 K HA -0.225 4.095 4.320 -0.000 0.000 0.213 80 K C 1.738 178.390 176.600 0.087 0.000 1.051 80 K CA 1.702 58.072 56.287 0.139 0.000 0.929 80 K CB -0.606 31.946 32.500 0.087 0.000 0.715 80 K HN 0.080 nan 8.250 nan 0.000 0.451 81 A N 0.368 123.211 122.820 0.038 0.000 2.281 81 A HA 0.059 4.379 4.320 -0.000 0.000 0.231 81 A C 1.143 178.705 177.584 -0.035 0.000 1.317 81 A CA 0.569 52.593 52.037 -0.022 0.000 0.959 81 A CB -0.067 18.885 19.000 -0.080 0.000 0.900 81 A HN 0.199 nan 8.150 nan 0.000 0.497 82 L N -3.156 118.097 121.223 0.051 0.000 3.467 82 L HA 0.356 4.696 4.340 -0.000 0.000 0.315 82 L C 1.323 178.260 176.870 0.112 0.000 1.184 82 L CA 1.241 56.133 54.840 0.088 0.000 1.124 82 L CB 0.481 42.667 42.059 0.212 0.000 1.585 82 L HN 0.612 nan 8.230 nan 0.000 0.617 83 G N 0.707 109.571 108.800 0.107 0.000 2.141 83 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.231 83 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.231 83 G C 0.145 175.092 174.900 0.080 0.000 0.984 83 G CA 0.326 45.473 45.100 0.078 0.000 0.660 83 G HN 0.213 nan 8.290 nan 0.000 0.525 84 I N 1.198 121.834 120.570 0.110 0.000 2.441 84 I HA 0.453 4.623 4.170 -0.000 0.000 0.295 84 I C 0.497 176.660 176.117 0.076 0.000 0.994 84 I CA -0.720 60.613 61.300 0.056 0.000 1.144 84 I CB 2.112 40.088 38.000 -0.040 0.000 1.314 84 I HN -0.003 nan 8.210 nan 0.000 0.445 85 S N 7.700 123.439 115.700 0.066 0.000 2.498 85 S HA 0.183 4.653 4.470 -0.000 0.000 0.314 85 S C -2.031 172.576 174.600 0.012 0.000 1.141 85 S CA -1.016 57.221 58.200 0.062 0.000 1.087 85 S CB -0.389 62.852 63.200 0.069 0.000 1.178 85 S HN 0.398 nan 8.310 nan 0.000 0.533 86 P HA -0.023 nan 4.420 nan 0.000 0.269 86 P C 0.473 177.553 177.300 -0.366 0.000 1.217 86 P CA -0.306 62.678 63.100 -0.194 0.000 0.783 86 P CB 0.541 32.306 31.700 0.108 0.000 0.898 87 F N 1.680 121.100 119.950 -0.884 0.000 2.219 87 F HA 0.067 4.594 4.527 -0.000 0.000 0.294 87 F C 1.118 176.639 175.800 -0.464 0.000 1.086 87 F CA 0.649 58.120 58.000 -0.880 0.000 1.330 87 F CB -0.778 37.508 39.000 -1.190 0.000 1.047 87 F HN 0.348 nan 8.300 nan 0.000 0.495 88 H N 1.042 120.004 119.070 -0.179 0.000 2.742 88 H HA 0.080 4.636 4.556 -0.000 0.000 0.302 88 H C 1.261 176.433 175.328 -0.260 0.000 1.069 88 H CA -0.250 55.637 56.048 -0.269 0.000 1.446 88 H CB 0.897 30.606 29.762 -0.087 0.000 1.462 88 H HN 0.108 nan 8.280 nan 0.000 0.499 89 E N 2.752 122.788 120.200 -0.273 0.000 2.049 89 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 89 E C 0.471 176.909 176.600 -0.270 0.000 1.007 89 E CA 1.548 57.767 56.400 -0.303 0.000 0.809 89 E CB 0.146 29.571 29.700 -0.457 0.000 0.749 89 E HN 0.768 nan 8.360 nan 0.000 0.450 90 H N -3.548 115.443 119.070 -0.131 0.000 2.948 90 H HA 0.672 5.228 4.556 -0.000 0.000 0.315 90 H C -1.292 173.842 175.328 -0.323 0.000 1.360 90 H CA -0.856 55.084 56.048 -0.180 0.000 1.125 90 H CB 1.177 30.838 29.762 -0.170 0.000 1.844 90 H HN 0.004 nan 8.280 nan 0.000 0.529 91 A N 1.203 123.896 122.820 -0.212 0.000 2.288 91 A HA 0.447 4.767 4.320 -0.000 0.000 0.320 91 A C -0.305 177.172 177.584 -0.179 0.000 1.217 91 A CA -0.605 51.120 52.037 -0.521 0.000 0.840 91 A CB 0.892 19.450 19.000 -0.737 0.000 1.179 91 A HN 0.667 nan 8.150 nan 0.000 0.504 92 E N 0.484 120.644 120.200 -0.067 0.000 2.264 92 E HA 0.693 5.043 4.350 -0.000 0.000 0.260 92 E C -1.345 175.277 176.600 0.036 0.000 0.961 92 E CA -0.897 55.481 56.400 -0.035 0.000 0.834 92 E CB 2.337 32.009 29.700 -0.047 0.000 1.230 92 E HN 0.348 nan 8.360 nan 0.000 0.412 93 V N 1.649 121.581 119.914 0.030 0.000 2.614 93 V HA 0.138 4.258 4.120 -0.000 0.000 0.281 93 V C -0.911 175.288 176.094 0.175 0.000 1.031 93 V CA -0.899 61.445 62.300 0.074 0.000 0.899 93 V CB 1.401 33.223 31.823 -0.001 0.000 1.037 93 V HN 0.480 nan 8.190 nan 0.000 0.456 94 V N 3.278 123.312 119.914 0.199 0.000 2.333 94 V HA 0.848 4.968 4.120 -0.000 0.000 0.274 94 V C -0.599 175.745 176.094 0.417 0.000 1.028 94 V CA -0.478 61.999 62.300 0.295 0.000 0.851 94 V CB 0.625 32.560 31.823 0.186 0.000 1.000 94 V HN 0.774 nan 8.190 nan 0.000 0.456 95 F N 1.325 121.360 119.950 0.141 0.000 2.581 95 F HA 0.798 5.325 4.527 -0.000 0.000 0.311 95 F C -0.181 175.662 175.800 0.073 0.000 1.113 95 F CA -1.243 56.810 58.000 0.087 0.000 0.935 95 F CB 1.002 40.022 39.000 0.034 0.000 1.232 95 F HN 0.271 nan 8.300 nan 0.000 0.445 96 T N 3.685 118.216 114.554 -0.038 0.000 2.752 96 T HA 0.546 4.896 4.350 -0.000 0.000 0.295 96 T C 0.828 175.366 174.700 -0.270 0.000 0.923 96 T CA 0.370 62.386 62.100 -0.141 0.000 1.112 96 T CB 0.953 69.805 68.868 -0.027 0.000 0.884 96 T HN 0.937 nan 8.240 nan 0.000 0.525 97 A N 3.754 126.249 122.820 -0.541 0.000 3.325 97 A HA 0.184 4.504 4.320 -0.000 0.000 0.187 97 A C 1.699 179.040 177.584 -0.405 0.000 1.800 97 A CA -0.087 51.458 52.037 -0.821 0.000 0.766 97 A CB -0.308 17.854 19.000 -1.398 0.000 1.206 97 A HN 0.664 nan 8.150 nan 0.000 0.449 98 N N 0.863 119.251 118.700 -0.519 0.000 2.542 98 N HA -0.005 4.735 4.740 -0.000 0.000 0.234 98 N C -0.083 175.356 175.510 -0.119 0.000 1.257 98 N CA 0.172 53.051 53.050 -0.284 0.000 0.883 98 N CB -0.296 37.961 38.487 -0.384 0.000 1.197 98 N HN 0.330 nan 8.380 nan 0.000 0.488 99 D N -0.114 120.241 120.400 -0.076 0.000 2.108 99 D HA -0.117 4.523 4.640 -0.000 0.000 0.190 99 D C 0.929 177.216 176.300 -0.022 0.000 0.995 99 D CA 1.549 55.526 54.000 -0.038 0.000 0.834 99 D CB -0.168 40.623 40.800 -0.014 0.000 0.967 99 D HN 0.094 nan 8.370 nan 0.000 0.446 100 S N -0.936 114.759 115.700 -0.008 0.000 2.679 100 S HA 0.396 4.866 4.470 -0.000 0.000 0.233 100 S C 1.462 176.053 174.600 -0.015 0.000 0.951 100 S CA 0.315 58.511 58.200 -0.008 0.000 0.973 100 S CB 0.482 63.681 63.200 -0.001 0.000 0.778 100 S HN 0.492 nan 8.310 nan 0.000 0.477 101 G N 2.696 111.483 108.800 -0.022 0.000 2.257 101 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.267 101 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.267 101 G C -2.072 172.812 174.900 -0.026 0.000 0.984 101 G CA -0.018 45.067 45.100 -0.025 0.000 0.626 101 G HN 0.540 nan 8.290 nan 0.000 0.540 102 P HA 0.378 nan 4.420 nan 0.000 0.247 102 P C 0.881 178.116 177.300 -0.108 0.000 1.756 102 P CA -0.506 62.547 63.100 -0.078 0.000 1.117 102 P CB 0.247 31.883 31.700 -0.108 0.000 1.869 103 R N 1.266 121.744 120.500 -0.036 0.000 2.241 103 R HA -0.014 4.326 4.340 -0.000 0.000 0.224 103 R C 0.596 176.953 176.300 0.095 0.000 1.101 103 R CA 0.666 56.799 56.100 0.055 0.000 0.995 103 R CB 0.041 30.375 30.300 0.058 0.000 0.870 103 R HN 0.333 nan 8.270 nan 0.000 0.463 104 R N 0.875 121.322 120.500 -0.088 0.000 2.233 104 R HA 0.151 4.491 4.340 -0.000 0.000 0.334 104 R C -1.190 174.977 176.300 -0.222 0.000 1.037 104 R CA -0.338 55.737 56.100 -0.041 0.000 0.920 104 R CB 0.349 30.625 30.300 -0.041 0.000 1.137 104 R HN 0.053 nan 8.270 nan 0.000 0.492 105 Y N 0.966 121.326 120.300 0.100 0.000 2.404 105 Y HA 0.190 4.740 4.550 -0.000 0.000 0.344 105 Y C 0.614 176.518 175.900 0.006 0.000 0.970 105 Y CA -0.111 58.027 58.100 0.063 0.000 1.180 105 Y CB 1.598 40.173 38.460 0.191 0.000 1.138 105 Y HN 0.259 nan 8.280 nan 0.000 0.510 106 T N 5.670 120.251 114.554 0.046 0.000 2.770 106 T HA 0.391 4.741 4.350 -0.000 0.000 0.297 106 T C -0.253 174.435 174.700 -0.019 0.000 0.997 106 T CA -0.538 61.572 62.100 0.017 0.000 0.949 106 T CB 0.143 69.010 68.868 -0.002 0.000 0.941 106 T HN 0.247 nan 8.240 nan 0.000 0.457 107 I N 3.792 124.337 120.570 -0.042 0.000 2.291 107 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 107 I C 0.601 176.699 176.117 -0.032 0.000 1.050 107 I CA -0.951 60.302 61.300 -0.078 0.000 1.245 107 I CB -0.119 37.803 38.000 -0.132 0.000 1.405 107 I HN 0.599 nan 8.210 nan 0.000 0.478 108 A N 5.558 128.366 122.820 -0.020 0.000 2.325 108 A HA 0.935 5.255 4.320 -0.000 0.000 0.333 108 A C -0.193 177.393 177.584 0.002 0.000 1.155 108 A CA -0.456 51.577 52.037 -0.006 0.000 0.814 108 A CB 1.397 20.395 19.000 -0.002 0.000 1.206 108 A HN 0.765 nan 8.150 nan 0.000 0.482 109 A N 0.728 123.552 122.820 0.006 0.000 2.423 109 A HA 0.786 5.106 4.320 -0.000 0.000 0.304 109 A C -1.381 176.226 177.584 0.037 0.000 1.104 109 A CA -0.471 51.589 52.037 0.039 0.000 0.757 109 A CB 1.374 20.395 19.000 0.035 0.000 1.313 109 A HN 1.529 nan 8.150 nan 0.000 0.423 110 L N 1.667 122.937 121.223 0.079 0.000 2.406 110 L HA 0.627 4.967 4.340 -0.000 0.000 0.270 110 L C -1.267 175.688 176.870 0.142 0.000 0.982 110 L CA -0.021 54.864 54.840 0.074 0.000 0.843 110 L CB 1.101 43.197 42.059 0.062 0.000 1.225 110 L HN 0.698 nan 8.230 nan 0.000 0.412 111 L N 3.536 124.839 121.223 0.134 0.000 2.400 111 L HA 0.901 5.241 4.340 -0.000 0.000 0.264 111 L C -0.080 177.021 176.870 0.385 0.000 1.061 111 L CA -0.310 54.690 54.840 0.267 0.000 0.799 111 L CB 1.910 44.065 42.059 0.160 0.000 1.240 111 L HN 0.820 nan 8.230 nan 0.000 0.461 112 S N -1.519 114.491 115.700 0.516 0.000 2.633 112 S HA 0.305 4.775 4.470 -0.000 0.000 0.271 112 S C -2.589 172.052 174.600 0.069 0.000 1.112 112 S CA -0.940 57.439 58.200 0.299 0.000 0.828 112 S CB 1.137 64.435 63.200 0.164 0.000 1.086 112 S HN 0.286 nan 8.310 nan 0.000 0.461 113 P HA -0.055 nan 4.420 nan 0.000 0.215 113 P C 0.213 177.534 177.300 0.036 0.000 1.153 113 P CA 1.636 64.490 63.100 -0.409 0.000 0.853 113 P CB -0.174 31.390 31.700 -0.227 0.000 0.788 114 Y N -1.773 118.493 120.300 -0.056 0.000 2.706 114 Y HA 0.515 5.065 4.550 -0.000 0.000 0.255 114 Y C 0.608 176.581 175.900 0.120 0.000 1.163 114 Y CA -0.434 57.651 58.100 -0.026 0.000 1.174 114 Y CB 0.432 38.781 38.460 -0.185 0.000 1.200 114 Y HN -0.155 nan 8.280 nan 0.000 0.544 115 S N 0.301 116.232 115.700 0.386 0.000 2.537 115 S HA 0.682 5.152 4.470 -0.000 0.000 0.270 115 S C -1.926 172.927 174.600 0.422 0.000 1.142 115 S CA -0.524 57.907 58.200 0.385 0.000 0.870 115 S CB 1.060 64.383 63.200 0.205 0.000 1.112 115 S HN 0.203 nan 8.310 nan 0.000 0.466 116 Y N -0.013 120.372 120.300 0.141 0.000 2.581 116 Y HA 0.833 5.383 4.550 -0.000 0.000 0.337 116 Y C -1.148 174.766 175.900 0.023 0.000 1.108 116 Y CA -0.825 57.317 58.100 0.069 0.000 1.033 116 Y CB 0.922 39.396 38.460 0.023 0.000 1.318 116 Y HN 0.430 nan 8.280 nan 0.000 0.459 117 S N 1.609 117.252 115.700 -0.095 0.000 2.542 117 S HA 0.767 5.237 4.470 -0.000 0.000 0.293 117 S C -1.061 173.505 174.600 -0.056 0.000 1.089 117 S CA -0.748 57.337 58.200 -0.192 0.000 0.961 117 S CB 1.959 65.113 63.200 -0.077 0.000 1.062 117 S HN 0.900 nan 8.310 nan 0.000 0.483 118 T N 0.929 115.433 114.554 -0.083 0.000 2.909 118 T HA 0.741 5.091 4.350 -0.000 0.000 0.299 118 T C -1.292 173.391 174.700 -0.029 0.000 1.073 118 T CA -0.222 61.876 62.100 -0.002 0.000 0.999 118 T CB 1.738 70.643 68.868 0.063 0.000 1.098 118 T HN 0.503 nan 8.240 nan 0.000 0.477 119 T N 2.197 116.738 114.554 -0.021 0.000 2.933 119 T HA 0.755 5.105 4.350 -0.000 0.000 0.305 119 T C -1.026 173.653 174.700 -0.034 0.000 1.092 119 T CA -0.420 61.664 62.100 -0.026 0.000 1.008 119 T CB 1.469 70.325 68.868 -0.020 0.000 1.102 119 T HN 0.962 nan 8.240 nan 0.000 0.469 120 A N 1.975 124.774 122.820 -0.036 0.000 2.320 120 A HA 0.869 5.189 4.320 -0.000 0.000 0.334 120 A C -0.948 176.614 177.584 -0.037 0.000 1.147 120 A CA -0.579 51.431 52.037 -0.044 0.000 0.820 120 A CB 1.222 20.204 19.000 -0.030 0.000 1.218 120 A HN 0.648 nan 8.150 nan 0.000 0.482 121 V N 2.683 122.568 119.914 -0.048 0.000 2.445 121 V HA 0.269 4.389 4.120 -0.000 0.000 0.283 121 V C -0.786 175.234 176.094 -0.124 0.000 1.014 121 V CA -0.338 61.923 62.300 -0.064 0.000 0.852 121 V CB 1.490 33.286 31.823 -0.046 0.000 1.021 121 V HN 0.642 nan 8.190 nan 0.000 0.435 122 V N 4.893 124.708 119.914 -0.164 0.000 2.288 122 V HA 0.396 4.516 4.120 -0.000 0.000 0.266 122 V C 0.489 176.433 176.094 -0.250 0.000 1.048 122 V CA -0.293 61.807 62.300 -0.333 0.000 0.842 122 V CB 1.333 32.960 31.823 -0.327 0.000 1.064 122 V HN 0.930 nan 8.190 nan 0.000 0.472 123 T N 1.447 115.859 114.554 -0.237 0.000 2.824 123 T HA 0.359 4.709 4.350 -0.000 0.000 0.280 123 T C -0.019 174.591 174.700 -0.149 0.000 0.995 123 T CA -0.746 61.264 62.100 -0.150 0.000 1.009 123 T CB 1.505 70.314 68.868 -0.098 0.000 0.955 123 T HN 0.495 nan 8.240 nan 0.000 0.452 124 N N 3.462 122.097 118.700 -0.108 0.000 2.492 124 N HA 0.101 4.841 4.740 -0.000 0.000 0.260 124 N C -1.790 173.687 175.510 -0.055 0.000 1.215 124 N CA -1.185 51.817 53.050 -0.080 0.000 0.923 124 N CB 0.913 39.366 38.487 -0.058 0.000 1.092 124 N HN 0.322 nan 8.380 nan 0.000 0.448 125 P HA 0.092 nan 4.420 nan 0.000 0.251 125 P C -0.541 176.748 177.300 -0.018 0.000 1.289 125 P CA 0.746 63.833 63.100 -0.020 0.000 0.676 125 P CB 0.317 32.013 31.700 -0.008 0.000 1.294 126 K N -0.178 120.215 120.400 -0.011 0.000 3.022 126 K HA 0.258 4.578 4.320 -0.000 0.000 0.178 126 K C -0.856 175.739 176.600 -0.010 0.000 1.089 126 K CA -0.122 56.159 56.287 -0.010 0.000 0.916 126 K CB 0.405 32.901 32.500 -0.006 0.000 1.159 126 K HN 0.138 nan 8.250 nan 0.000 0.592 127 E N 0.000 120.191 120.200 -0.014 0.000 2.725 127 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 127 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 127 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440