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 2oug_1_C DATA FIRST_RESID 2 DATA SEQUENCE QSWYLLYCKR GQLQRAQEHL ERQAVNCLAP MITLEKIVRG KRTAVSEPLF DATA SEQUENCE PNYLFVEFDP EVIHTTTINA TRGVSHFVRF GASPAIVPSA VIHQLSVYKX DATA SEQUENCE XXXXXXXXXX XXXKVIITEG AFEGFQAIFT EPDGEARSML LLNLINKEIK DATA SEQUENCE HSVKN 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.886 176.000 -0.190 0.000 1.003 2 Q CA 0.000 55.717 55.803 -0.144 0.000 1.022 2 Q CB 0.000 28.631 28.738 -0.179 0.000 1.108 3 S N -0.175 115.393 115.700 -0.220 0.000 2.618 3 S HA 0.703 5.173 4.470 -0.000 0.000 0.277 3 S C -1.307 173.146 174.600 -0.246 0.000 1.138 3 S CA -0.988 57.075 58.200 -0.229 0.000 0.844 3 S CB 1.217 64.312 63.200 -0.175 0.000 1.127 3 S HN 0.508 nan 8.310 nan 0.000 0.474 4 W N 0.276 121.512 121.300 -0.107 0.000 2.283 4 W HA 0.678 5.338 4.660 -0.000 0.000 0.341 4 W C -0.765 175.695 176.519 -0.097 0.000 1.206 4 W CA -0.026 57.352 57.345 0.056 0.000 1.294 4 W CB 0.574 30.071 29.460 0.061 0.000 1.154 4 W HN 0.613 nan 8.180 nan 0.000 0.613 5 Y N 0.563 121.213 120.300 0.582 0.000 2.615 5 Y HA 0.541 5.091 4.550 -0.000 0.000 0.341 5 Y C -0.676 175.404 175.900 0.300 0.000 1.089 5 Y CA -1.338 57.028 58.100 0.442 0.000 1.049 5 Y CB 1.357 40.156 38.460 0.566 0.000 1.296 5 Y HN 0.040 nan 8.280 nan 0.000 0.470 6 L N 3.251 124.635 121.223 0.268 0.000 2.319 6 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 6 L C -1.212 175.642 176.870 -0.026 0.000 1.005 6 L CA -0.485 54.321 54.840 -0.056 0.000 0.828 6 L CB 1.019 42.974 42.059 -0.174 0.000 1.227 6 L HN 0.487 nan 8.230 nan 0.000 0.415 7 L N 3.330 124.462 121.223 -0.151 0.000 2.334 7 L HA 0.458 4.798 4.340 -0.000 0.000 0.270 7 L C -1.159 175.542 176.870 -0.282 0.000 1.018 7 L CA -0.817 53.839 54.840 -0.308 0.000 0.811 7 L CB 2.051 43.861 42.059 -0.415 0.000 1.271 7 L HN 0.405 nan 8.230 nan 0.000 0.443 8 Y N 0.961 120.867 120.300 -0.657 0.000 2.393 8 Y HA 0.486 5.036 4.550 -0.000 0.000 0.341 8 Y C -0.599 174.940 175.900 -0.601 0.000 0.988 8 Y CA -0.975 56.566 58.100 -0.933 0.000 1.078 8 Y CB 1.465 39.195 38.460 -1.217 0.000 1.203 8 Y HN 0.521 nan 8.280 nan 0.000 0.453 9 C N 5.313 123.919 119.300 -1.156 0.000 2.454 9 C HA 0.500 4.960 4.460 -0.000 0.000 0.336 9 C C -0.145 174.394 174.990 -0.752 0.000 1.189 9 C CA -1.305 57.288 59.018 -0.709 0.000 1.877 9 C CB 1.213 28.682 27.740 -0.451 0.000 2.348 9 C HN 0.846 nan 8.230 nan 0.000 0.508 10 K N 0.739 120.926 120.400 -0.354 0.000 2.344 10 K HA 0.028 4.348 4.320 -0.000 0.000 0.260 10 K C 1.348 177.826 176.600 -0.203 0.000 0.988 10 K CA -0.051 56.116 56.287 -0.200 0.000 0.909 10 K CB 0.388 32.834 32.500 -0.090 0.000 0.968 10 K HN 0.599 nan 8.250 nan 0.000 0.505 11 R N 0.927 121.368 120.500 -0.098 0.000 2.265 11 R HA -0.252 4.088 4.340 -0.000 0.000 0.256 11 R C 1.251 177.505 176.300 -0.077 0.000 1.120 11 R CA 2.496 58.559 56.100 -0.061 0.000 0.956 11 R CB -0.630 29.662 30.300 -0.014 0.000 0.925 11 R HN 0.851 nan 8.270 nan 0.000 0.448 12 G N -2.369 106.388 108.800 -0.072 0.000 4.110 12 G HA2 0.124 4.084 3.960 -0.000 0.000 0.292 12 G HA3 0.124 4.084 3.960 -0.000 0.000 0.292 12 G C 0.055 174.915 174.900 -0.066 0.000 1.020 12 G CA -0.228 44.836 45.100 -0.061 0.000 0.808 12 G HN 0.348 nan 8.290 nan 0.000 0.474 13 Q N -0.012 119.732 119.800 -0.093 0.000 2.247 13 Q HA 0.323 4.663 4.340 -0.000 0.000 0.204 13 Q C 2.020 177.962 176.000 -0.095 0.000 0.872 13 Q CA -0.335 55.419 55.803 -0.083 0.000 0.951 13 Q CB 0.676 29.363 28.738 -0.084 0.000 1.099 13 Q HN 0.459 nan 8.270 nan 0.000 0.501 14 L N 0.505 121.658 121.223 -0.117 0.000 2.012 14 L HA -0.288 4.052 4.340 -0.000 0.000 0.210 14 L C 2.364 179.203 176.870 -0.050 0.000 1.073 14 L CA 1.732 56.507 54.840 -0.109 0.000 0.748 14 L CB -0.010 41.981 42.059 -0.113 0.000 0.891 14 L HN 0.182 nan 8.230 nan 0.000 0.431 15 Q N -0.035 119.746 119.800 -0.032 0.000 2.030 15 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 15 Q C 2.328 178.327 176.000 -0.001 0.000 0.986 15 Q CA 1.906 57.705 55.803 -0.008 0.000 0.843 15 Q CB -0.197 28.537 28.738 -0.006 0.000 0.904 15 Q HN 0.388 nan 8.270 nan 0.000 0.420 16 R N -0.350 120.145 120.500 -0.008 0.000 2.073 16 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 16 R C 2.168 178.483 176.300 0.024 0.000 1.134 16 R CA 1.315 57.420 56.100 0.008 0.000 0.952 16 R CB -0.996 29.305 30.300 0.001 0.000 0.850 16 R HN 0.377 nan 8.270 nan 0.000 0.433 17 A N 1.214 124.029 122.820 -0.008 0.000 1.908 17 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 17 A C 2.204 179.802 177.584 0.024 0.000 1.181 17 A CA 1.598 53.628 52.037 -0.013 0.000 0.627 17 A CB -0.558 18.396 19.000 -0.077 0.000 0.818 17 A HN 0.415 nan 8.150 nan 0.000 0.445 18 Q N -0.457 119.353 119.800 0.017 0.000 2.096 18 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 18 Q C 1.867 177.899 176.000 0.053 0.000 0.982 18 Q CA 1.730 57.558 55.803 0.041 0.000 0.850 18 Q CB -0.144 28.622 28.738 0.046 0.000 0.901 18 Q HN 0.729 nan 8.270 nan 0.000 0.422 19 E N -0.618 119.609 120.200 0.045 0.000 2.110 19 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 19 E C 1.814 178.428 176.600 0.024 0.000 0.988 19 E CA 1.280 57.696 56.400 0.027 0.000 0.804 19 E CB -0.298 29.408 29.700 0.011 0.000 0.745 19 E HN 0.581 nan 8.360 nan 0.000 0.458 20 H N 0.824 119.882 119.070 -0.020 0.000 2.299 20 H HA 0.030 4.586 4.556 -0.000 0.000 0.302 20 H C 2.227 177.536 175.328 -0.032 0.000 1.078 20 H CA 1.193 57.224 56.048 -0.028 0.000 1.323 20 H CB -0.015 29.723 29.762 -0.040 0.000 1.381 20 H HN -0.009 nan 8.280 nan 0.000 0.498 21 L N 0.350 121.661 121.223 0.146 0.000 2.353 21 L HA -0.150 4.190 4.340 -0.000 0.000 0.220 21 L C 1.659 178.558 176.870 0.047 0.000 1.133 21 L CA 1.214 56.095 54.840 0.068 0.000 0.798 21 L CB -0.171 41.902 42.059 0.023 0.000 0.922 21 L HN 0.499 nan 8.230 nan 0.000 0.445 22 E N -1.092 119.132 120.200 0.040 0.000 2.216 22 E HA -0.023 4.327 4.350 -0.000 0.000 0.192 22 E C 2.172 178.769 176.600 -0.004 0.000 0.973 22 E CA -0.118 56.298 56.400 0.028 0.000 0.851 22 E CB 0.195 29.916 29.700 0.035 0.000 0.804 22 E HN 0.222 nan 8.360 nan 0.000 0.477 23 R N 1.163 121.636 120.500 -0.046 0.000 2.096 23 R HA 0.017 4.357 4.340 -0.000 0.000 0.235 23 R C 0.954 177.218 176.300 -0.060 0.000 1.127 23 R CA 0.900 56.950 56.100 -0.084 0.000 0.968 23 R CB -0.299 29.890 30.300 -0.185 0.000 0.861 23 R HN 0.317 nan 8.270 nan 0.000 0.440 24 Q N -1.032 118.748 119.800 -0.034 0.000 2.396 24 Q HA 0.275 4.615 4.340 -0.000 0.000 0.221 24 Q C 0.744 176.746 176.000 0.003 0.000 1.025 24 Q CA -0.053 55.748 55.803 -0.003 0.000 0.946 24 Q CB 0.844 29.601 28.738 0.033 0.000 1.224 24 Q HN 0.160 nan 8.270 nan 0.000 0.539 25 A N 1.171 123.994 122.820 0.005 0.000 2.264 25 A HA 0.048 4.368 4.320 -0.000 0.000 0.207 25 A C 0.458 178.059 177.584 0.029 0.000 1.196 25 A CA 0.135 52.181 52.037 0.015 0.000 0.778 25 A CB -0.318 18.692 19.000 0.015 0.000 0.779 25 A HN 0.379 nan 8.150 nan 0.000 0.483 26 V N 1.110 121.042 119.914 0.031 0.000 2.775 26 V HA 0.103 4.223 4.120 -0.000 0.000 0.299 26 V C 0.256 176.399 176.094 0.081 0.000 1.062 26 V CA -0.727 61.608 62.300 0.059 0.000 1.063 26 V CB 0.893 32.734 31.823 0.031 0.000 0.994 26 V HN 0.433 nan 8.190 nan 0.000 0.483 27 N N 1.555 120.312 118.700 0.096 0.000 2.425 27 N HA 0.409 5.149 4.740 -0.000 0.000 0.268 27 N C -0.864 174.819 175.510 0.289 0.000 0.991 27 N CA -0.214 52.925 53.050 0.149 0.000 0.931 27 N CB 1.515 40.066 38.487 0.106 0.000 1.130 27 N HN 0.697 nan 8.380 nan 0.000 0.493 28 C N 2.373 121.842 119.300 0.283 0.000 2.399 28 C HA 0.622 5.082 4.460 -0.000 0.000 0.348 28 C C 0.194 175.397 174.990 0.356 0.000 1.183 28 C CA -0.794 58.425 59.018 0.334 0.000 2.023 28 C CB 0.958 28.823 27.740 0.209 0.000 2.361 28 C HN 0.555 nan 8.230 nan 0.000 0.521 29 L N 2.328 123.788 121.223 0.394 0.000 2.620 29 L HA 0.532 4.872 4.340 -0.000 0.000 0.261 29 L C -0.640 176.447 176.870 0.362 0.000 0.978 29 L CA 0.085 55.113 54.840 0.313 0.000 0.897 29 L CB 0.897 43.094 42.059 0.230 0.000 1.207 29 L HN 0.873 nan 8.230 nan 0.000 0.425 30 A N 5.763 128.733 122.820 0.250 0.000 2.644 30 A HA 0.731 5.051 4.320 -0.000 0.000 0.343 30 A C -2.500 175.173 177.584 0.147 0.000 1.324 30 A CA -1.186 51.000 52.037 0.249 0.000 0.846 30 A CB 0.060 19.166 19.000 0.177 0.000 1.128 30 A HN 0.479 nan 8.150 nan 0.000 0.484 31 P HA 0.290 nan 4.420 nan 0.000 0.269 31 P C -0.190 177.093 177.300 -0.029 0.000 1.215 31 P CA 0.134 63.238 63.100 0.006 0.000 0.780 31 P CB 0.419 32.089 31.700 -0.049 0.000 0.898 32 M N 1.951 121.523 119.600 -0.047 0.000 2.598 32 M HA 0.477 4.957 4.480 -0.000 0.000 0.317 32 M C -0.546 175.706 176.300 -0.079 0.000 1.179 32 M CA -0.774 54.495 55.300 -0.052 0.000 0.936 32 M CB 2.042 34.624 32.600 -0.030 0.000 1.713 32 M HN 0.278 nan 8.290 nan 0.000 0.460 33 I N 2.194 122.720 120.570 -0.074 0.000 2.545 33 I HA 0.426 4.596 4.170 -0.000 0.000 0.292 33 I C -0.668 175.412 176.117 -0.061 0.000 1.040 33 I CA -0.286 60.966 61.300 -0.079 0.000 1.068 33 I CB 2.253 40.215 38.000 -0.063 0.000 1.251 33 I HN 0.737 nan 8.210 nan 0.000 0.424 34 T N 6.872 121.383 114.554 -0.072 0.000 2.738 34 T HA 0.691 5.041 4.350 -0.000 0.000 0.298 34 T C -0.229 174.443 174.700 -0.047 0.000 0.962 34 T CA -0.561 61.506 62.100 -0.055 0.000 0.972 34 T CB 1.039 69.869 68.868 -0.063 0.000 0.928 34 T HN 0.445 nan 8.240 nan 0.000 0.474 35 L N 1.783 122.988 121.223 -0.029 0.000 2.376 35 L HA 0.510 4.850 4.340 -0.000 0.000 0.258 35 L C -0.022 176.840 176.870 -0.014 0.000 1.013 35 L CA -1.043 53.785 54.840 -0.020 0.000 0.822 35 L CB 2.849 44.903 42.059 -0.009 0.000 1.388 35 L HN 0.614 nan 8.230 nan 0.000 0.413 36 E N 2.668 122.862 120.200 -0.010 0.000 1.963 36 E HA 0.195 4.545 4.350 -0.000 0.000 0.274 36 E C -0.959 175.640 176.600 -0.001 0.000 1.061 36 E CA -0.151 56.245 56.400 -0.007 0.000 0.847 36 E CB 0.745 30.441 29.700 -0.007 0.000 1.083 36 E HN 0.258 nan 8.360 nan 0.000 0.402 37 K N 3.859 124.259 120.400 -0.000 0.000 2.281 37 K HA 0.427 4.747 4.320 -0.000 0.000 0.242 37 K C -0.583 176.019 176.600 0.003 0.000 0.971 37 K CA -0.866 55.423 56.287 0.004 0.000 0.834 37 K CB 1.122 33.625 32.500 0.005 0.000 1.181 37 K HN 0.445 nan 8.250 nan 0.000 0.435 38 I N 3.930 124.504 120.570 0.005 0.000 2.363 38 I HA -0.007 4.163 4.170 -0.000 0.000 0.292 38 I C 0.978 177.098 176.117 0.005 0.000 1.075 38 I CA -0.345 60.958 61.300 0.005 0.000 1.333 38 I CB 1.087 39.090 38.000 0.006 0.000 1.415 38 I HN 0.489 nan 8.210 nan 0.000 0.502 39 V N 6.658 126.575 119.914 0.004 0.000 2.339 39 V HA 0.038 4.158 4.120 -0.000 0.000 0.234 39 V C 1.009 177.105 176.094 0.004 0.000 1.053 39 V CA 1.017 63.320 62.300 0.004 0.000 1.042 39 V CB -0.218 31.606 31.823 0.002 0.000 0.678 39 V HN 0.675 nan 8.190 nan 0.000 0.475 40 R N -0.395 120.107 120.500 0.003 0.000 2.585 40 R HA 0.449 4.789 4.340 -0.000 0.000 0.278 40 R C 0.793 177.095 176.300 0.003 0.000 1.663 40 R CA 0.504 56.606 56.100 0.003 0.000 1.592 40 R CB 0.802 31.103 30.300 0.002 0.000 1.200 40 R HN 0.622 nan 8.270 nan 0.000 0.611 41 G N 1.159 109.961 108.800 0.003 0.000 2.302 41 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.263 41 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.263 41 G C 0.311 175.212 174.900 0.002 0.000 0.995 41 G CA 0.420 45.522 45.100 0.003 0.000 0.622 41 G HN 0.371 nan 8.290 nan 0.000 0.538 42 K N 0.084 120.485 120.400 0.001 0.000 2.098 42 K HA 0.455 4.775 4.320 -0.000 0.000 0.258 42 K C 0.318 176.918 176.600 0.000 0.000 0.973 42 K CA -0.877 55.411 56.287 0.001 0.000 0.898 42 K CB 1.000 33.500 32.500 -0.000 0.000 1.057 42 K HN 0.116 nan 8.250 nan 0.000 0.447 43 R N 2.079 122.579 120.500 -0.000 0.000 3.956 43 R HA 0.109 4.449 4.340 -0.000 0.000 0.237 43 R C -0.794 175.504 176.300 -0.003 0.000 1.552 43 R CA -0.076 56.024 56.100 -0.001 0.000 1.529 43 R CB -0.275 30.024 30.300 -0.001 0.000 1.376 43 R HN 0.499 nan 8.270 nan 0.000 0.733 44 T N 1.080 115.632 114.554 -0.002 0.000 2.869 44 T HA 0.309 4.659 4.350 -0.000 0.000 0.295 44 T C 0.416 175.112 174.700 -0.006 0.000 0.987 44 T CA -0.564 61.534 62.100 -0.004 0.000 1.109 44 T CB 1.630 70.496 68.868 -0.003 0.000 0.932 44 T HN 0.455 nan 8.240 nan 0.000 0.518 45 A N 3.099 125.914 122.820 -0.009 0.000 2.498 45 A HA 0.551 4.871 4.320 -0.000 0.000 0.239 45 A C 0.027 177.604 177.584 -0.011 0.000 1.068 45 A CA -0.343 51.687 52.037 -0.012 0.000 0.766 45 A CB 0.004 18.995 19.000 -0.016 0.000 1.003 45 A HN 0.726 nan 8.150 nan 0.000 0.497 46 V N 0.925 120.831 119.914 -0.013 0.000 3.159 46 V HA 0.681 4.801 4.120 -0.000 0.000 0.308 46 V C -0.005 176.079 176.094 -0.017 0.000 1.190 46 V CA -0.593 61.700 62.300 -0.011 0.000 1.037 46 V CB 2.299 34.119 31.823 -0.006 0.000 1.060 46 V HN 0.939 nan 8.190 nan 0.000 0.437 47 S N 1.275 116.966 115.700 -0.016 0.000 2.659 47 S HA 0.631 5.101 4.470 -0.000 0.000 0.312 47 S C -0.835 173.756 174.600 -0.014 0.000 1.114 47 S CA -0.496 57.691 58.200 -0.021 0.000 1.063 47 S CB 0.674 63.861 63.200 -0.023 0.000 0.996 47 S HN 0.782 nan 8.310 nan 0.000 0.478 48 E N 3.293 123.484 120.200 -0.015 0.000 2.339 48 E HA 0.469 4.819 4.350 -0.000 0.000 0.262 48 E C -2.807 173.785 176.600 -0.013 0.000 0.934 48 E CA -2.802 53.595 56.400 -0.006 0.000 0.802 48 E CB 1.292 30.994 29.700 0.003 0.000 1.275 48 E HN 0.314 nan 8.360 nan 0.000 0.427 49 P HA -0.012 nan 4.420 nan 0.000 0.267 49 P C 0.465 177.732 177.300 -0.056 0.000 1.205 49 P CA 0.307 63.408 63.100 0.003 0.000 0.765 49 P CB 0.534 32.266 31.700 0.053 0.000 0.828 50 L N 3.007 124.122 121.223 -0.180 0.000 1.990 50 L HA -0.122 4.218 4.340 -0.000 0.000 0.213 50 L C 0.337 176.903 176.870 -0.507 0.000 1.072 50 L CA 1.944 56.513 54.840 -0.452 0.000 0.755 50 L CB -0.145 41.403 42.059 -0.852 0.000 0.889 50 L HN 0.357 nan 8.230 nan 0.000 0.432 51 F N -1.466 118.587 119.950 0.172 0.000 2.676 51 F HA 0.412 4.939 4.527 -0.000 0.000 0.371 51 F C -1.705 174.254 175.800 0.264 0.000 1.141 51 F CA -2.246 55.863 58.000 0.181 0.000 1.133 51 F CB 0.054 39.134 39.000 0.133 0.000 1.376 51 F HN -0.153 nan 8.300 nan 0.000 0.491 52 P HA -0.319 nan 4.420 nan 0.000 0.259 52 P C 0.409 177.844 177.300 0.225 0.000 1.200 52 P CA 1.486 64.736 63.100 0.250 0.000 1.233 52 P CB 0.294 32.144 31.700 0.249 0.000 0.678 53 N N -2.492 116.254 118.700 0.078 0.000 2.735 53 N HA -0.068 4.672 4.740 -0.000 0.000 0.200 53 N C -0.157 175.138 175.510 -0.358 0.000 1.383 53 N CA 0.710 53.602 53.050 -0.263 0.000 0.939 53 N CB -0.938 37.110 38.487 -0.731 0.000 1.074 53 N HN 0.347 nan 8.380 nan 0.000 0.449 54 Y N 0.048 120.381 120.300 0.055 0.000 2.307 54 Y HA 0.465 5.015 4.550 -0.000 0.000 0.324 54 Y C 0.183 176.091 175.900 0.013 0.000 1.238 54 Y CA -0.945 57.161 58.100 0.010 0.000 1.280 54 Y CB 0.943 39.409 38.460 0.010 0.000 1.248 54 Y HN -0.076 nan 8.280 nan 0.000 0.508 55 L N 3.342 124.600 121.223 0.057 0.000 2.482 55 L HA 0.514 4.854 4.340 -0.000 0.000 0.269 55 L C -1.748 175.158 176.870 0.060 0.000 0.967 55 L CA -0.427 54.476 54.840 0.105 0.000 0.851 55 L CB 0.420 42.501 42.059 0.036 0.000 1.242 55 L HN 0.374 nan 8.230 nan 0.000 0.404 56 F N 4.329 124.453 119.950 0.288 0.000 2.471 56 F HA 0.525 5.052 4.527 -0.000 0.000 0.353 56 F C 0.314 176.445 175.800 0.552 0.000 1.113 56 F CA -0.010 58.241 58.000 0.418 0.000 1.262 56 F CB 1.156 40.380 39.000 0.373 0.000 1.146 56 F HN 0.131 nan 8.300 nan 0.000 0.578 57 V N 2.499 122.905 119.914 0.819 0.000 2.638 57 V HA 0.323 4.443 4.120 -0.000 0.000 0.306 57 V C -0.635 175.871 176.094 0.688 0.000 1.052 57 V CA -1.032 61.680 62.300 0.687 0.000 0.885 57 V CB 1.865 33.967 31.823 0.465 0.000 0.999 57 V HN 0.722 nan 8.190 nan 0.000 0.424 58 E N 4.792 125.106 120.200 0.191 0.000 2.145 58 E HA 0.643 4.993 4.350 -0.000 0.000 0.262 58 E C -1.733 174.870 176.600 0.006 0.000 0.883 58 E CA -0.370 55.795 56.400 -0.391 0.000 0.748 58 E CB 1.382 30.190 29.700 -1.487 0.000 1.140 58 E HN 0.590 nan 8.360 nan 0.000 0.417 59 F N 1.109 121.002 119.950 -0.095 0.000 2.745 59 F HA 0.488 5.015 4.527 -0.000 0.000 0.316 59 F C -1.262 174.524 175.800 -0.022 0.000 1.155 59 F CA -1.408 56.546 58.000 -0.076 0.000 0.937 59 F CB 0.927 39.882 39.000 -0.075 0.000 1.361 59 F HN 0.075 nan 8.300 nan 0.000 0.472 60 D N 1.505 121.967 120.400 0.104 0.000 2.349 60 D HA 0.450 5.090 4.640 -0.000 0.000 0.232 60 D C -2.095 174.293 176.300 0.148 0.000 1.071 60 D CA -2.600 51.413 54.000 0.021 0.000 0.832 60 D CB 2.030 42.855 40.800 0.040 0.000 1.086 60 D HN 0.182 nan 8.370 nan 0.000 0.504 61 P HA -0.174 nan 4.420 nan 0.000 0.217 61 P C 0.801 178.227 177.300 0.209 0.000 1.151 61 P CA 1.303 64.502 63.100 0.165 0.000 0.849 61 P CB 0.376 32.128 31.700 0.086 0.000 0.787 62 E N -1.016 119.265 120.200 0.135 0.000 2.158 62 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 62 E C 1.714 178.415 176.600 0.169 0.000 0.982 62 E CA 1.088 57.564 56.400 0.127 0.000 0.823 62 E CB -0.206 29.531 29.700 0.063 0.000 0.766 62 E HN 0.202 nan 8.360 nan 0.000 0.468 63 V N 0.757 120.758 119.914 0.145 0.000 3.354 63 V HA 0.117 4.237 4.120 -0.000 0.000 0.258 63 V C 1.090 177.243 176.094 0.099 0.000 1.159 63 V CA 0.633 62.999 62.300 0.110 0.000 1.125 63 V CB 0.127 31.999 31.823 0.081 0.000 0.774 63 V HN 0.116 nan 8.190 nan 0.000 0.464 64 I N 1.781 122.441 120.570 0.151 0.000 2.630 64 I HA 0.270 4.440 4.170 -0.000 0.000 0.279 64 I C -0.887 175.296 176.117 0.110 0.000 1.235 64 I CA -0.510 60.801 61.300 0.018 0.000 1.096 64 I CB 1.604 39.568 38.000 -0.061 0.000 1.318 64 I HN 0.291 nan 8.210 nan 0.000 0.457 65 H N 2.702 121.798 119.070 0.044 0.000 2.496 65 H HA 0.437 4.993 4.556 -0.000 0.000 0.342 65 H C 0.855 176.160 175.328 -0.037 0.000 1.170 65 H CA -0.538 55.547 56.048 0.061 0.000 1.274 65 H CB 0.464 30.238 29.762 0.021 0.000 1.538 65 H HN 0.537 nan 8.280 nan 0.000 0.542 66 T N 1.160 115.747 114.554 0.054 0.000 2.502 66 T HA -0.369 3.981 4.350 -0.000 0.000 0.238 66 T C 1.756 176.376 174.700 -0.134 0.000 1.324 66 T CA 3.213 65.150 62.100 -0.272 0.000 1.111 66 T CB -1.263 67.367 68.868 -0.396 0.000 0.835 66 T HN 0.774 nan 8.240 nan 0.000 0.449 67 T N 1.600 116.123 114.554 -0.051 0.000 2.515 67 T HA -0.287 4.063 4.350 -0.000 0.000 0.246 67 T C 2.113 176.782 174.700 -0.051 0.000 1.268 67 T CA 2.595 64.683 62.100 -0.020 0.000 1.136 67 T CB -1.416 67.475 68.868 0.040 0.000 0.847 67 T HN 0.590 nan 8.240 nan 0.000 0.442 68 T N 2.001 116.474 114.554 -0.135 0.000 2.746 68 T HA 0.021 4.371 4.350 -0.000 0.000 0.267 68 T C 1.994 176.619 174.700 -0.125 0.000 1.039 68 T CA 1.071 63.083 62.100 -0.146 0.000 1.142 68 T CB -0.405 68.338 68.868 -0.210 0.000 0.866 68 T HN 0.317 nan 8.240 nan 0.000 0.444 69 I N 1.789 122.275 120.570 -0.139 0.000 2.335 69 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 69 I C 2.389 178.494 176.117 -0.019 0.000 1.129 69 I CA 1.135 62.353 61.300 -0.135 0.000 1.402 69 I CB -0.690 37.192 38.000 -0.196 0.000 1.069 69 I HN 0.259 nan 8.210 nan 0.000 0.424 70 N N 1.323 120.106 118.700 0.137 0.000 2.142 70 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 70 N C 1.937 177.448 175.510 0.002 0.000 1.023 70 N CA 1.542 54.672 53.050 0.133 0.000 0.852 70 N CB -0.108 38.496 38.487 0.194 0.000 0.998 70 N HN 0.335 nan 8.380 nan 0.000 0.424 71 A N 0.256 123.054 122.820 -0.036 0.000 2.024 71 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 71 A C 1.113 178.613 177.584 -0.141 0.000 1.164 71 A CA 0.934 52.925 52.037 -0.077 0.000 0.643 71 A CB -0.990 17.958 19.000 -0.086 0.000 0.806 71 A HN 0.230 nan 8.150 nan 0.000 0.451 72 T N 1.978 116.424 114.554 -0.180 0.000 2.750 72 T HA 0.074 4.424 4.350 -0.000 0.000 0.277 72 T C 0.363 174.940 174.700 -0.203 0.000 0.996 72 T CA 0.245 62.181 62.100 -0.273 0.000 1.195 72 T CB -0.293 68.443 68.868 -0.220 0.000 0.963 72 T HN 0.435 nan 8.240 nan 0.000 0.516 73 R N 2.754 123.119 120.500 -0.224 0.000 2.486 73 R HA 0.275 4.615 4.340 -0.000 0.000 0.303 73 R C 1.610 177.846 176.300 -0.107 0.000 0.958 73 R CA 0.885 56.907 56.100 -0.130 0.000 1.077 73 R CB -0.116 30.123 30.300 -0.100 0.000 0.921 73 R HN 0.999 nan 8.270 nan 0.000 0.406 74 G N 1.398 110.142 108.800 -0.094 0.000 2.253 74 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.209 74 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.209 74 G C -0.005 174.811 174.900 -0.141 0.000 0.997 74 G CA -0.346 44.690 45.100 -0.108 0.000 0.640 74 G HN 0.439 nan 8.290 nan 0.000 0.496 75 V N 3.055 122.890 119.914 -0.131 0.000 2.408 75 V HA 0.479 4.599 4.120 -0.000 0.000 0.267 75 V C 1.629 177.681 176.094 -0.070 0.000 1.047 75 V CA 0.814 63.025 62.300 -0.148 0.000 0.937 75 V CB 1.221 32.956 31.823 -0.148 0.000 0.999 75 V HN 0.736 nan 8.190 nan 0.000 0.472 76 S N 3.860 119.519 115.700 -0.069 0.000 2.404 76 S HA 0.095 4.565 4.470 -0.000 0.000 0.223 76 S C 0.566 175.300 174.600 0.223 0.000 1.040 76 S CA 0.485 58.744 58.200 0.099 0.000 0.957 76 S CB 0.052 63.389 63.200 0.229 0.000 0.826 76 S HN 0.939 nan 8.310 nan 0.000 0.491 77 H N -1.883 117.254 119.070 0.111 0.000 2.935 77 H HA 0.491 5.047 4.556 -0.000 0.000 0.297 77 H C -1.951 173.489 175.328 0.187 0.000 1.423 77 H CA -1.100 55.064 56.048 0.194 0.000 1.161 77 H CB -0.195 29.674 29.762 0.178 0.000 1.841 77 H HN 0.156 nan 8.280 nan 0.000 0.506 78 F N 0.473 120.580 119.950 0.262 0.000 2.399 78 F HA 0.426 4.953 4.527 -0.000 0.000 0.328 78 F C 0.760 176.760 175.800 0.333 0.000 1.084 78 F CA -0.695 57.454 58.000 0.249 0.000 1.053 78 F CB 1.591 40.749 39.000 0.262 0.000 1.209 78 F HN 0.259 nan 8.300 nan 0.000 0.502 79 V N 2.894 123.089 119.914 0.468 0.000 2.732 79 V HA 0.414 4.534 4.120 -0.000 0.000 0.297 79 V C -0.101 176.187 176.094 0.324 0.000 1.060 79 V CA -0.576 61.937 62.300 0.355 0.000 1.038 79 V CB 1.326 33.287 31.823 0.230 0.000 1.003 79 V HN 0.623 nan 8.190 nan 0.000 0.481 80 R N 1.891 122.532 120.500 0.236 0.000 2.621 80 R HA 0.411 4.751 4.340 -0.000 0.000 0.292 80 R C -0.237 176.180 176.300 0.195 0.000 0.969 80 R CA -0.533 55.691 56.100 0.206 0.000 0.887 80 R CB 1.836 32.221 30.300 0.141 0.000 1.180 80 R HN 0.671 nan 8.270 nan 0.000 0.450 81 F N 1.370 121.356 119.950 0.060 0.000 2.304 81 F HA 0.356 4.883 4.527 -0.000 0.000 0.267 81 F C 1.189 177.005 175.800 0.026 0.000 1.062 81 F CA 0.654 58.675 58.000 0.033 0.000 1.112 81 F CB -0.327 38.688 39.000 0.025 0.000 1.118 81 F HN 0.592 nan 8.300 nan 0.000 0.575 82 G N 0.734 109.507 108.800 -0.045 0.000 2.327 82 G HA2 0.340 4.300 3.960 -0.000 0.000 0.278 82 G HA3 0.340 4.300 3.960 -0.000 0.000 0.278 82 G C 0.999 175.861 174.900 -0.064 0.000 1.145 82 G CA 0.210 45.223 45.100 -0.145 0.000 1.097 82 G HN 0.804 nan 8.290 nan 0.000 0.430 83 A N 3.464 126.221 122.820 -0.106 0.000 1.935 83 A HA -0.281 4.039 4.320 -0.000 0.000 0.224 83 A C 2.813 180.395 177.584 -0.004 0.000 1.324 83 A CA 2.894 54.904 52.037 -0.045 0.000 0.686 83 A CB -1.074 17.892 19.000 -0.057 0.000 0.837 83 A HN 0.971 nan 8.150 nan 0.000 0.481 84 S N 0.047 115.742 115.700 -0.008 0.000 2.354 84 S HA -0.054 4.416 4.470 -0.000 0.000 0.219 84 S C -1.354 173.262 174.600 0.027 0.000 1.035 84 S CA 0.867 59.071 58.200 0.006 0.000 1.037 84 S CB -1.311 61.889 63.200 -0.000 0.000 0.956 84 S HN 0.396 nan 8.310 nan 0.000 0.428 85 P HA 0.197 nan 4.420 nan 0.000 0.266 85 P C -1.153 176.223 177.300 0.127 0.000 1.193 85 P CA 0.284 63.434 63.100 0.083 0.000 0.770 85 P CB 0.424 32.189 31.700 0.108 0.000 0.836 86 A N 3.679 126.589 122.820 0.150 0.000 2.340 86 A HA 0.437 4.757 4.320 -0.000 0.000 0.268 86 A C 0.287 178.053 177.584 0.303 0.000 1.100 86 A CA -0.510 51.686 52.037 0.265 0.000 0.803 86 A CB -0.208 18.930 19.000 0.230 0.000 1.043 86 A HN 0.461 nan 8.150 nan 0.000 0.488 87 I N 0.895 121.644 120.570 0.298 0.000 2.612 87 I HA 0.320 4.490 4.170 -0.000 0.000 0.295 87 I C -0.488 175.593 176.117 -0.059 0.000 1.011 87 I CA -0.769 60.622 61.300 0.152 0.000 1.326 87 I CB 1.282 39.373 38.000 0.151 0.000 1.427 87 I HN 0.212 nan 8.210 nan 0.000 0.537 88 V N 5.283 125.100 119.914 -0.162 0.000 2.294 88 V HA 0.252 4.372 4.120 -0.000 0.000 0.272 88 V C -2.198 173.847 176.094 -0.082 0.000 1.027 88 V CA -1.597 60.518 62.300 -0.308 0.000 0.823 88 V CB 0.513 32.173 31.823 -0.271 0.000 1.030 88 V HN 0.598 nan 8.190 nan 0.000 0.457 89 P HA 0.146 nan 4.420 nan 0.000 0.268 89 P C 0.128 177.528 177.300 0.167 0.000 1.205 89 P CA 0.091 63.282 63.100 0.151 0.000 0.771 89 P CB 0.432 32.317 31.700 0.308 0.000 0.858 90 S N 1.794 117.547 115.700 0.090 0.000 2.568 90 S HA 0.204 4.674 4.470 -0.000 0.000 0.282 90 S C 1.574 176.272 174.600 0.163 0.000 1.338 90 S CA -0.106 58.147 58.200 0.088 0.000 1.045 90 S CB 0.551 63.775 63.200 0.040 0.000 0.873 90 S HN 0.548 nan 8.310 nan 0.000 0.516 91 A N 2.257 125.175 122.820 0.162 0.000 1.948 91 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 91 A C 1.984 179.655 177.584 0.146 0.000 1.177 91 A CA 1.876 54.029 52.037 0.193 0.000 0.636 91 A CB -1.111 17.983 19.000 0.156 0.000 0.815 91 A HN 0.761 nan 8.150 nan 0.000 0.449 92 V N -0.115 119.867 119.914 0.113 0.000 2.548 92 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 92 V C 2.328 178.458 176.094 0.061 0.000 1.055 92 V CA 1.524 63.882 62.300 0.096 0.000 1.065 92 V CB -0.690 31.198 31.823 0.109 0.000 0.681 92 V HN 0.566 nan 8.190 nan 0.000 0.462 93 I N -0.530 120.079 120.570 0.064 0.000 2.208 93 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 93 I C 2.639 178.695 176.117 -0.101 0.000 1.097 93 I CA 1.641 62.969 61.300 0.047 0.000 1.363 93 I CB -0.546 37.460 38.000 0.009 0.000 1.051 93 I HN 0.404 nan 8.210 nan 0.000 0.413 94 H N 0.814 119.762 119.070 -0.203 0.000 2.326 94 H HA -0.146 4.410 4.556 -0.000 0.000 0.301 94 H C 2.305 177.347 175.328 -0.475 0.000 1.081 94 H CA 1.511 57.290 56.048 -0.448 0.000 1.334 94 H CB -0.086 29.310 29.762 -0.610 0.000 1.385 94 H HN 0.465 nan 8.280 nan 0.000 0.504 95 Q N 0.399 120.056 119.800 -0.238 0.000 2.062 95 Q HA -0.175 4.165 4.340 -0.000 0.000 0.209 95 Q C 2.516 178.001 176.000 -0.859 0.000 0.996 95 Q CA 1.437 56.928 55.803 -0.521 0.000 0.859 95 Q CB -0.250 28.442 28.738 -0.078 0.000 0.920 95 Q HN 0.426 nan 8.270 nan 0.000 0.415 96 L N 0.346 121.251 121.223 -0.530 0.000 2.450 96 L HA -0.136 4.204 4.340 -0.000 0.000 0.224 96 L C 2.449 178.739 176.870 -0.967 0.000 1.149 96 L CA 0.469 54.934 54.840 -0.625 0.000 0.816 96 L CB -0.432 41.347 42.059 -0.466 0.000 0.932 96 L HN 0.207 nan 8.230 nan 0.000 0.449 97 S N -0.432 114.722 115.700 -0.911 0.000 2.362 97 S HA -0.064 4.406 4.470 -0.000 0.000 0.221 97 S C 1.787 176.132 174.600 -0.425 0.000 1.032 97 S CA 0.744 58.512 58.200 -0.720 0.000 0.973 97 S CB 0.114 62.968 63.200 -0.576 0.000 0.849 97 S HN 0.169 nan 8.310 nan 0.000 0.465 98 V N 1.652 121.263 119.914 -0.505 0.000 2.267 98 V HA -0.075 4.045 4.120 -0.000 0.000 0.228 98 V C 2.086 178.022 176.094 -0.264 0.000 1.040 98 V CA 1.915 63.995 62.300 -0.366 0.000 1.010 98 V CB -1.623 29.981 31.823 -0.365 0.000 0.649 98 V HN 0.659 nan 8.190 nan 0.000 0.464 99 Y N 1.032 121.261 120.300 -0.117 0.000 2.145 99 Y HA -0.004 4.546 4.550 -0.000 0.000 0.286 99 Y C 1.637 177.460 175.900 -0.129 0.000 1.145 99 Y CA 0.316 58.353 58.100 -0.104 0.000 1.148 99 Y CB -1.029 37.387 38.460 -0.074 0.000 0.981 99 Y HN 0.067 nan 8.280 nan 0.000 0.507 116 V N 2.479 122.365 119.914 -0.048 0.000 2.913 116 V HA -0.103 4.017 4.120 -0.000 0.000 0.260 116 V C 1.805 177.793 176.094 -0.177 0.000 1.098 116 V CA 1.600 63.837 62.300 -0.104 0.000 1.121 116 V CB -0.481 31.298 31.823 -0.074 0.000 0.714 116 V HN 0.280 nan 8.190 nan 0.000 0.487 117 I N -1.631 118.751 120.570 -0.313 0.000 3.790 117 I HA 0.100 4.270 4.170 -0.000 0.000 0.305 117 I C 1.945 177.781 176.117 -0.469 0.000 1.253 117 I CA 0.700 61.667 61.300 -0.554 0.000 1.355 117 I CB 0.280 37.618 38.000 -1.103 0.000 1.137 117 I HN 0.161 nan 8.210 nan 0.000 0.435 118 I N 0.482 120.906 120.570 -0.244 0.000 2.731 118 I HA -0.139 4.031 4.170 -0.000 0.000 0.260 118 I C 2.335 178.479 176.117 0.044 0.000 1.138 118 I CA 1.033 62.362 61.300 0.047 0.000 1.461 118 I CB 0.163 38.318 38.000 0.259 0.000 1.128 118 I HN 0.148 nan 8.210 nan 0.000 0.438 119 T N 0.217 114.765 114.554 -0.010 0.000 2.701 119 T HA -0.171 4.179 4.350 -0.000 0.000 0.263 119 T C 1.612 176.277 174.700 -0.059 0.000 1.040 119 T CA 1.299 63.370 62.100 -0.048 0.000 1.147 119 T CB -0.191 68.529 68.868 -0.248 0.000 0.865 119 T HN 0.163 nan 8.240 nan 0.000 0.426 120 E N 0.539 120.662 120.200 -0.127 0.000 2.338 120 E HA 0.060 4.410 4.350 -0.000 0.000 0.197 120 E C 2.117 178.729 176.600 0.021 0.000 1.007 120 E CA 0.680 57.041 56.400 -0.065 0.000 0.849 120 E CB -0.538 29.103 29.700 -0.099 0.000 0.774 120 E HN 0.545 nan 8.360 nan 0.000 0.506 121 G N 0.178 108.983 108.800 0.008 0.000 2.447 121 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.211 121 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.211 121 G C 1.618 176.549 174.900 0.052 0.000 1.184 121 G CA 0.501 45.605 45.100 0.006 0.000 0.813 121 G HN 0.365 nan 8.290 nan 0.000 0.540 122 A N 0.696 123.584 122.820 0.113 0.000 1.845 122 A HA 0.090 4.410 4.320 -0.000 0.000 0.215 122 A C 2.072 179.801 177.584 0.242 0.000 1.195 122 A CA 1.409 53.548 52.037 0.171 0.000 0.616 122 A CB -0.798 18.333 19.000 0.219 0.000 0.832 122 A HN 0.217 nan 8.150 nan 0.000 0.443 123 F N 0.347 120.333 119.950 0.059 0.000 2.070 123 F HA -0.293 4.234 4.527 -0.000 0.000 0.298 123 F C 2.529 178.361 175.800 0.052 0.000 1.189 123 F CA 2.516 60.553 58.000 0.062 0.000 1.223 123 F CB -0.953 38.069 39.000 0.038 0.000 0.939 123 F HN 0.380 nan 8.300 nan 0.000 0.531 124 E N -0.570 119.797 120.200 0.278 0.000 2.160 124 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 124 E C 2.397 179.019 176.600 0.036 0.000 0.991 124 E CA 0.867 57.345 56.400 0.130 0.000 0.810 124 E CB -0.671 29.090 29.700 0.102 0.000 0.742 124 E HN 0.593 nan 8.360 nan 0.000 0.466 125 G N 0.528 109.330 108.800 0.004 0.000 2.421 125 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 125 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 125 G C 1.271 176.029 174.900 -0.238 0.000 1.171 125 G CA 0.340 45.363 45.100 -0.129 0.000 0.775 125 G HN 0.186 nan 8.290 nan 0.000 0.543 126 F N 1.169 120.983 119.950 -0.228 0.000 2.407 126 F HA 0.025 4.552 4.527 -0.000 0.000 0.299 126 F C 3.097 178.638 175.800 -0.433 0.000 1.097 126 F CA 0.905 58.610 58.000 -0.492 0.000 1.422 126 F CB 0.135 38.768 39.000 -0.612 0.000 1.067 126 F HN 0.179 nan 8.300 nan 0.000 0.539 127 Q N 0.097 119.902 119.800 0.009 0.000 2.061 127 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 127 Q C 2.574 178.608 176.000 0.057 0.000 0.984 127 Q CA 1.594 57.444 55.803 0.079 0.000 0.846 127 Q CB -0.609 28.170 28.738 0.067 0.000 0.902 127 Q HN 0.455 nan 8.270 nan 0.000 0.421 128 A N 1.329 124.144 122.820 -0.008 0.000 1.883 128 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 128 A C 2.114 179.688 177.584 -0.016 0.000 1.186 128 A CA 1.328 53.358 52.037 -0.013 0.000 0.624 128 A CB -0.736 18.237 19.000 -0.045 0.000 0.822 128 A HN 0.319 nan 8.150 nan 0.000 0.444 129 I N -1.671 118.835 120.570 -0.106 0.000 2.286 129 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 129 I C 2.001 178.170 176.117 0.086 0.000 1.115 129 I CA 1.324 62.575 61.300 -0.080 0.000 1.392 129 I CB -0.432 37.415 38.000 -0.256 0.000 1.065 129 I HN 0.338 nan 8.210 nan 0.000 0.418 130 F N 0.306 120.317 119.950 0.101 0.000 2.748 130 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 130 F C 1.980 177.793 175.800 0.022 0.000 1.154 130 F CA 0.271 58.305 58.000 0.057 0.000 1.446 130 F CB -0.025 39.006 39.000 0.052 0.000 1.112 130 F HN 0.026 nan 8.300 nan 0.000 0.584 131 T N -2.194 112.476 114.554 0.193 0.000 2.985 131 T HA 0.008 4.358 4.350 -0.000 0.000 0.254 131 T C 0.539 175.285 174.700 0.077 0.000 1.021 131 T CA 0.004 62.172 62.100 0.113 0.000 0.957 131 T CB 0.121 69.040 68.868 0.085 0.000 1.047 131 T HN -0.122 nan 8.240 nan 0.000 0.511 132 E N 2.533 122.779 120.200 0.077 0.000 2.217 132 E HA 0.145 4.495 4.350 -0.000 0.000 0.279 132 E C -1.794 174.839 176.600 0.054 0.000 1.068 132 E CA -2.237 54.196 56.400 0.055 0.000 0.882 132 E CB 1.528 31.259 29.700 0.050 0.000 1.039 132 E HN 0.076 nan 8.360 nan 0.000 0.418 133 P HA -0.148 nan 4.420 nan 0.000 0.214 133 P C -0.245 177.076 177.300 0.036 0.000 1.163 133 P CA 1.388 64.508 63.100 0.034 0.000 0.889 133 P CB 0.238 31.955 31.700 0.027 0.000 0.790 134 D N -2.489 117.936 120.400 0.041 0.000 2.252 134 D HA 0.256 4.896 4.640 -0.000 0.000 0.245 134 D C 1.331 177.670 176.300 0.065 0.000 1.009 134 D CA -0.883 53.146 54.000 0.048 0.000 0.870 134 D CB 0.728 41.556 40.800 0.047 0.000 1.251 134 D HN -0.033 nan 8.370 nan 0.000 0.460 135 G N 0.600 109.446 108.800 0.075 0.000 2.418 135 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 135 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 135 G C 1.232 176.225 174.900 0.154 0.000 1.158 135 G CA 0.640 45.808 45.100 0.113 0.000 0.771 135 G HN 0.549 nan 8.290 nan 0.000 0.545 136 E N 0.823 121.103 120.200 0.133 0.000 2.147 136 E HA -0.124 4.226 4.350 -0.000 0.000 0.199 136 E C 2.695 179.354 176.600 0.098 0.000 1.005 136 E CA 1.437 57.917 56.400 0.134 0.000 0.810 136 E CB -0.488 29.275 29.700 0.106 0.000 0.736 136 E HN 0.355 nan 8.360 nan 0.000 0.460 137 A N -0.149 122.717 122.820 0.077 0.000 2.014 137 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 137 A C 2.096 179.710 177.584 0.049 0.000 1.163 137 A CA 1.264 53.330 52.037 0.049 0.000 0.652 137 A CB -0.248 18.775 19.000 0.039 0.000 0.808 137 A HN 0.123 nan 8.150 nan 0.000 0.449 138 R N -0.506 120.053 120.500 0.099 0.000 2.090 138 R HA -0.027 4.313 4.340 -0.000 0.000 0.228 138 R C 2.480 178.865 176.300 0.143 0.000 1.110 138 R CA 1.282 57.470 56.100 0.147 0.000 0.973 138 R CB -0.259 30.187 30.300 0.243 0.000 0.869 138 R HN 0.477 nan 8.270 nan 0.000 0.440 139 S N 0.511 116.298 115.700 0.146 0.000 2.353 139 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 139 S C 1.895 176.383 174.600 -0.187 0.000 1.035 139 S CA 1.231 59.380 58.200 -0.085 0.000 1.025 139 S CB -0.081 63.123 63.200 0.008 0.000 0.902 139 S HN 0.184 nan 8.310 nan 0.000 0.440 140 M N 0.938 120.488 119.600 -0.083 0.000 2.065 140 M HA -0.063 4.417 4.480 -0.000 0.000 0.259 140 M C 2.200 178.425 176.300 -0.124 0.000 1.069 140 M CA 1.453 56.698 55.300 -0.091 0.000 1.110 140 M CB -1.556 31.020 32.600 -0.042 0.000 1.328 140 M HN 0.299 nan 8.290 nan 0.000 0.405 141 L N -0.130 121.028 121.223 -0.108 0.000 2.129 141 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 141 L C 2.471 179.200 176.870 -0.235 0.000 1.087 141 L CA 0.833 55.588 54.840 -0.142 0.000 0.757 141 L CB -0.487 41.500 42.059 -0.120 0.000 0.896 141 L HN 0.272 nan 8.230 nan 0.000 0.434 142 L N -0.466 120.573 121.223 -0.307 0.000 2.027 142 L HA -0.188 4.152 4.340 -0.000 0.000 0.206 142 L C 2.282 178.932 176.870 -0.366 0.000 1.074 142 L CA 1.646 56.205 54.840 -0.469 0.000 0.745 142 L CB -0.353 41.239 42.059 -0.779 0.000 0.898 142 L HN 0.081 nan 8.230 nan 0.000 0.433 143 L N -0.011 121.018 121.223 -0.322 0.000 2.012 143 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 143 L C 2.404 179.194 176.870 -0.134 0.000 1.073 143 L CA 1.429 56.138 54.840 -0.219 0.000 0.748 143 L CB -1.093 40.855 42.059 -0.184 0.000 0.891 143 L HN 0.391 nan 8.230 nan 0.000 0.431 144 N N 0.419 119.043 118.700 -0.126 0.000 2.120 144 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 144 N C 1.787 177.244 175.510 -0.089 0.000 1.024 144 N CA 1.186 54.187 53.050 -0.082 0.000 0.852 144 N CB -0.533 37.907 38.487 -0.078 0.000 1.003 144 N HN 0.193 nan 8.380 nan 0.000 0.424 145 L N 1.034 122.168 121.223 -0.148 0.000 2.131 145 L HA 0.044 4.384 4.340 -0.000 0.000 0.210 145 L C 1.782 178.577 176.870 -0.125 0.000 1.092 145 L CA 1.236 55.982 54.840 -0.158 0.000 0.759 145 L CB -0.392 41.505 42.059 -0.270 0.000 0.903 145 L HN 0.094 nan 8.230 nan 0.000 0.435 146 I N -0.785 119.708 120.570 -0.129 0.000 2.333 146 I HA -0.210 3.960 4.170 -0.000 0.000 0.246 146 I C 2.319 178.402 176.117 -0.056 0.000 1.106 146 I CA 1.074 62.319 61.300 -0.091 0.000 1.411 146 I CB -0.518 37.430 38.000 -0.087 0.000 1.082 146 I HN 0.371 nan 8.210 nan 0.000 0.420 147 N N 1.009 119.710 118.700 0.002 0.000 2.069 147 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 147 N C 1.829 177.384 175.510 0.074 0.000 1.031 147 N CA 1.248 54.368 53.050 0.116 0.000 0.852 147 N CB 0.146 38.721 38.487 0.147 0.000 1.018 147 N HN 0.316 nan 8.380 nan 0.000 0.423 148 K N 1.062 121.477 120.400 0.024 0.000 1.978 148 K HA -0.149 4.171 4.320 -0.000 0.000 0.214 148 K C 1.818 178.418 176.600 0.000 0.000 1.049 148 K CA 1.089 57.388 56.287 0.019 0.000 0.939 148 K CB -0.258 32.235 32.500 -0.011 0.000 0.721 148 K HN 0.209 nan 8.250 nan 0.000 0.441 149 E N 0.755 120.943 120.200 -0.021 0.000 2.136 149 E HA -0.236 4.114 4.350 -0.000 0.000 0.202 149 E C 2.106 178.662 176.600 -0.073 0.000 1.019 149 E CA 1.447 57.846 56.400 -0.001 0.000 0.819 149 E CB -0.358 29.335 29.700 -0.012 0.000 0.739 149 E HN 0.350 nan 8.360 nan 0.000 0.458 150 I N 0.957 121.386 120.570 -0.235 0.000 2.252 150 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 150 I C 2.390 178.231 176.117 -0.459 0.000 1.102 150 I CA 1.126 62.125 61.300 -0.501 0.000 1.385 150 I CB -0.186 37.168 38.000 -1.077 0.000 1.064 150 I HN -0.014 nan 8.210 nan 0.000 0.414 151 K N -0.219 120.022 120.400 -0.264 0.000 2.074 151 K HA -0.282 4.038 4.320 -0.000 0.000 0.209 151 K C 2.194 178.826 176.600 0.054 0.000 1.048 151 K CA 1.768 58.082 56.287 0.045 0.000 0.926 151 K CB -0.594 32.020 32.500 0.190 0.000 0.713 151 K HN 0.509 nan 8.250 nan 0.000 0.444 152 H N 0.950 119.990 119.070 -0.051 0.000 2.352 152 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 152 H C 2.149 177.451 175.328 -0.043 0.000 1.097 152 H CA 1.828 57.855 56.048 -0.035 0.000 1.311 152 H CB 0.184 29.925 29.762 -0.035 0.000 1.377 152 H HN 0.261 nan 8.280 nan 0.000 0.504 153 S N 0.088 115.653 115.700 -0.226 0.000 2.370 153 S HA -0.127 4.343 4.470 -0.000 0.000 0.226 153 S C 2.252 176.749 174.600 -0.172 0.000 1.033 153 S CA 1.484 59.526 58.200 -0.265 0.000 1.011 153 S CB -0.922 62.161 63.200 -0.194 0.000 0.852 153 S HN 0.216 nan 8.310 nan 0.000 0.457 154 V N 2.653 122.505 119.914 -0.104 0.000 2.232 154 V HA -0.115 4.005 4.120 -0.000 0.000 0.239 154 V C 2.645 178.731 176.094 -0.012 0.000 1.040 154 V CA 2.017 64.299 62.300 -0.030 0.000 0.996 154 V CB -0.821 31.032 31.823 0.050 0.000 0.638 154 V HN 0.449 nan 8.190 nan 0.000 0.453 155 K N 0.247 120.660 120.400 0.022 0.000 2.228 155 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 155 K C 0.729 177.340 176.600 0.019 0.000 1.045 155 K CA 1.050 57.360 56.287 0.038 0.000 0.931 155 K CB -0.170 32.373 32.500 0.072 0.000 0.727 155 K HN 0.500 nan 8.250 nan 0.000 0.458 156 N N 0.000 118.685 118.700 -0.024 0.000 1.763 156 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 156 N CA 0.000 53.022 53.050 -0.047 0.000 0.885 156 N CB 0.000 38.487 38.487 0.000 0.000 1.341 156 N HN 0.000 nan 8.380 nan 0.000 0.667