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 2v7h_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScRASQDIN NYLNWYQQKP DGTVKILIYY DATA SEQUENCE TSNLHSGVPS RFSGSGSGTD YSLTISNLEQ EDIATYFcQQ GNTLPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSARQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.301 176.300 0.001 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 I N 1.825 122.394 120.570 -0.002 0.000 2.411 2 I HA 0.187 4.356 4.170 -0.001 0.000 0.284 2 I C -0.370 175.753 176.117 0.009 0.000 1.012 2 I CA -0.717 60.584 61.300 0.002 0.000 1.119 2 I CB 1.544 39.538 38.000 -0.009 0.000 1.261 2 I HN 0.124 nan 8.210 nan 0.000 0.448 3 Q N 6.768 126.581 119.800 0.021 0.000 2.307 3 Q HA 0.309 4.649 4.340 -0.001 0.000 0.261 3 Q C -0.626 175.395 176.000 0.035 0.000 1.051 3 Q CA -0.126 55.696 55.803 0.031 0.000 0.911 3 Q CB 1.066 29.824 28.738 0.034 0.000 1.227 3 Q HN 0.437 nan 8.270 nan 0.000 0.418 4 M N 2.165 121.788 119.600 0.038 0.000 2.188 4 M HA 0.309 4.788 4.480 -0.001 0.000 0.357 4 M C -0.086 176.252 176.300 0.063 0.000 1.204 4 M CA -0.112 55.211 55.300 0.037 0.000 1.095 4 M CB 1.213 33.822 32.600 0.016 0.000 1.604 4 M HN 0.323 nan 8.290 nan 0.000 0.464 5 T N 3.950 118.546 114.554 0.070 0.000 2.824 5 T HA 0.499 4.848 4.350 -0.001 0.000 0.282 5 T C -0.396 174.363 174.700 0.099 0.000 0.993 5 T CA -0.725 61.423 62.100 0.080 0.000 0.967 5 T CB 1.565 70.475 68.868 0.071 0.000 0.960 5 T HN 0.481 nan 8.240 nan 0.000 0.441 6 Q N 1.897 121.759 119.800 0.103 0.000 2.333 6 Q HA 0.341 4.680 4.340 -0.001 0.000 0.265 6 Q C 1.216 177.274 176.000 0.097 0.000 0.989 6 Q CA -0.708 55.171 55.803 0.126 0.000 0.842 6 Q CB 1.767 30.584 28.738 0.131 0.000 1.262 6 Q HN 0.892 nan 8.270 nan 0.000 0.451 7 T N -0.857 113.755 114.554 0.096 0.000 2.496 7 T HA -0.179 4.170 4.350 -0.001 0.000 0.254 7 T C 1.180 175.914 174.700 0.058 0.000 1.161 7 T CA 1.383 63.525 62.100 0.070 0.000 1.231 7 T CB -0.933 67.973 68.868 0.064 0.000 0.866 7 T HN 0.768 nan 8.240 nan 0.000 0.396 8 T N 1.281 115.868 114.554 0.055 0.000 2.814 8 T HA 0.521 4.871 4.350 -0.001 0.000 0.297 8 T C 1.310 176.037 174.700 0.045 0.000 0.956 8 T CA 0.026 62.152 62.100 0.043 0.000 1.123 8 T CB 0.265 69.156 68.868 0.037 0.000 0.902 8 T HN 0.566 nan 8.240 nan 0.000 0.528 9 S N 1.139 116.859 115.700 0.033 0.000 2.496 9 S HA 0.452 4.921 4.470 -0.001 0.000 0.224 9 S C 1.088 175.701 174.600 0.021 0.000 0.996 9 S CA 0.526 58.740 58.200 0.022 0.000 0.927 9 S CB -0.189 63.022 63.200 0.018 0.000 0.774 9 S HN 1.302 nan 8.310 nan 0.000 0.524 10 S N 0.398 116.116 115.700 0.030 0.000 2.549 10 S HA 0.820 5.289 4.470 -0.001 0.000 0.280 10 S C -1.221 173.407 174.600 0.046 0.000 1.109 10 S CA -0.745 57.479 58.200 0.040 0.000 0.905 10 S CB 1.564 64.783 63.200 0.031 0.000 1.081 10 S HN 0.413 nan 8.310 nan 0.000 0.477 11 L N 1.748 123.008 121.223 0.061 0.000 2.493 11 L HA 0.767 5.106 4.340 -0.001 0.000 0.265 11 L C -0.410 176.504 176.870 0.072 0.000 0.954 11 L CA -0.060 54.814 54.840 0.056 0.000 0.844 11 L CB 2.174 44.261 42.059 0.047 0.000 1.302 11 L HN 0.703 nan 8.230 nan 0.000 0.405 12 S N 3.836 119.577 115.700 0.069 0.000 2.501 12 S HA 1.004 5.473 4.470 -0.001 0.000 0.301 12 S C -0.778 173.864 174.600 0.070 0.000 1.096 12 S CA 0.327 58.582 58.200 0.092 0.000 1.063 12 S CB 1.469 64.733 63.200 0.108 0.000 1.042 12 S HN 1.253 nan 8.310 nan 0.000 0.494 13 A N 2.955 125.818 122.820 0.072 0.000 2.604 13 A HA 0.732 5.051 4.320 -0.001 0.000 0.295 13 A C -0.481 177.124 177.584 0.034 0.000 1.067 13 A CA -0.772 51.289 52.037 0.039 0.000 0.683 13 A CB 1.306 20.313 19.000 0.012 0.000 1.281 13 A HN 0.786 nan 8.150 nan 0.000 0.407 14 S N 0.565 116.274 115.700 0.015 0.000 2.632 14 S HA 0.544 5.014 4.470 -0.001 0.000 0.271 14 S C 0.411 175.002 174.600 -0.015 0.000 1.260 14 S CA -0.572 57.628 58.200 -0.000 0.000 1.010 14 S CB 0.590 63.788 63.200 -0.005 0.000 0.965 14 S HN 0.588 nan 8.310 nan 0.000 0.534 15 L N 1.497 122.706 121.223 -0.023 0.000 2.499 15 L HA 0.199 4.539 4.340 -0.001 0.000 0.281 15 L C 1.705 178.555 176.870 -0.034 0.000 1.234 15 L CA 1.037 55.859 54.840 -0.029 0.000 0.839 15 L CB -0.243 41.797 42.059 -0.031 0.000 1.104 15 L HN 1.073 nan 8.230 nan 0.000 0.500 16 G N 1.393 110.167 108.800 -0.043 0.000 2.435 16 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.245 16 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.245 16 G C 0.279 175.146 174.900 -0.054 0.000 1.073 16 G CA 0.279 45.351 45.100 -0.047 0.000 0.638 16 G HN 0.642 nan 8.290 nan 0.000 0.521 17 D N 0.720 121.091 120.400 -0.049 0.000 2.443 17 D HA 0.425 5.064 4.640 -0.001 0.000 0.234 17 D C 1.004 177.259 176.300 -0.075 0.000 1.172 17 D CA 0.219 54.188 54.000 -0.052 0.000 0.878 17 D CB 0.377 41.154 40.800 -0.039 0.000 1.204 17 D HN 0.526 nan 8.370 nan 0.000 0.453 18 R N 0.482 120.937 120.500 -0.076 0.000 2.532 18 R HA 0.670 5.009 4.340 -0.001 0.000 0.272 18 R C -1.247 174.993 176.300 -0.100 0.000 1.032 18 R CA -0.693 55.348 56.100 -0.098 0.000 1.089 18 R CB 0.886 31.136 30.300 -0.084 0.000 1.098 18 R HN 0.201 nan 8.270 nan 0.000 0.526 19 V N 1.442 121.277 119.914 -0.132 0.000 2.851 19 V HA 0.330 4.450 4.120 -0.001 0.000 0.307 19 V C -1.155 174.843 176.094 -0.159 0.000 1.129 19 V CA -0.700 61.523 62.300 -0.129 0.000 0.932 19 V CB 2.671 34.410 31.823 -0.139 0.000 1.024 19 V HN 0.858 nan 8.190 nan 0.000 0.426 20 T N 5.502 119.979 114.554 -0.129 0.000 2.892 20 T HA 0.580 4.929 4.350 -0.001 0.000 0.311 20 T C -0.396 174.233 174.700 -0.119 0.000 1.033 20 T CA -0.130 61.885 62.100 -0.141 0.000 0.991 20 T CB 0.597 69.406 68.868 -0.098 0.000 0.981 20 T HN 0.388 nan 8.240 nan 0.000 0.457 21 I N 3.580 124.041 120.570 -0.180 0.000 2.342 21 I HA 0.332 4.501 4.170 -0.001 0.000 0.291 21 I C 0.755 176.870 176.117 -0.003 0.000 1.010 21 I CA -0.428 60.818 61.300 -0.091 0.000 1.308 21 I CB 1.077 39.001 38.000 -0.127 0.000 1.400 21 I HN 0.577 nan 8.210 nan 0.000 0.488 22 S N 5.838 121.610 115.700 0.119 0.000 2.451 22 S HA 0.512 4.982 4.470 -0.001 0.000 0.301 22 S C -0.632 174.154 174.600 0.310 0.000 1.116 22 S CA -0.787 57.536 58.200 0.205 0.000 1.093 22 S CB 1.587 64.859 63.200 0.121 0.000 1.017 22 S HN 0.756 nan 8.310 nan 0.000 0.482 23 c N 5.016 123.868 118.600 0.419 0.000 2.408 23 c HA 0.717 5.287 4.570 -0.001 0.000 0.321 23 c C -0.220 174.021 174.090 0.252 0.000 1.245 23 c CA -0.521 55.993 56.329 0.309 0.000 1.523 23 c CB 0.471 43.125 42.510 0.240 0.000 2.178 23 c HN 1.070 nan 8.230 nan 0.000 0.488 24 R N 3.289 123.892 120.500 0.172 0.000 2.664 24 R HA 0.783 5.122 4.340 -0.001 0.000 0.286 24 R C -0.437 175.939 176.300 0.126 0.000 0.967 24 R CA -0.293 55.903 56.100 0.159 0.000 0.933 24 R CB 2.107 32.475 30.300 0.114 0.000 1.146 24 R HN 0.913 nan 8.270 nan 0.000 0.468 25 A N 0.665 123.572 122.820 0.143 0.000 2.356 25 A HA 0.341 4.660 4.320 -0.001 0.000 0.323 25 A C 0.611 178.244 177.584 0.081 0.000 1.119 25 A CA -0.623 51.475 52.037 0.102 0.000 0.790 25 A CB 1.499 20.573 19.000 0.123 0.000 1.273 25 A HN 0.777 nan 8.150 nan 0.000 0.452 26 S N 0.194 115.928 115.700 0.057 0.000 2.465 26 S HA -0.051 4.419 4.470 -0.001 0.000 0.241 26 S C 0.579 175.207 174.600 0.047 0.000 1.000 26 S CA 1.562 59.789 58.200 0.045 0.000 0.964 26 S CB -0.553 62.667 63.200 0.033 0.000 0.763 26 S HN 0.843 nan 8.310 nan 0.000 0.512 27 Q N -0.885 118.951 119.800 0.060 0.000 3.011 27 Q HA 0.202 4.541 4.340 -0.001 0.000 0.299 27 Q C -1.906 174.145 176.000 0.085 0.000 0.891 27 Q CA -0.942 54.896 55.803 0.060 0.000 0.792 27 Q CB 0.159 28.923 28.738 0.042 0.000 1.601 27 Q HN -0.005 nan 8.270 nan 0.000 0.462 28 D N 0.583 121.031 120.400 0.081 0.000 2.667 28 D HA -0.066 4.573 4.640 -0.001 0.000 0.226 28 D C 0.200 176.580 176.300 0.132 0.000 1.137 28 D CA 0.741 54.805 54.000 0.108 0.000 0.855 28 D CB 0.603 41.450 40.800 0.078 0.000 1.194 28 D HN 0.499 nan 8.370 nan 0.000 0.492 29 I N 2.892 123.583 120.570 0.202 0.000 4.225 29 I HA -0.011 4.158 4.170 -0.001 0.000 0.327 29 I C 1.216 177.490 176.117 0.261 0.000 1.422 29 I CA -0.017 61.393 61.300 0.184 0.000 1.150 29 I CB -1.104 36.965 38.000 0.116 0.000 1.192 29 I HN 0.636 nan 8.210 nan 0.000 0.440 30 N N 3.292 122.138 118.700 0.244 0.000 2.714 30 N HA -0.296 4.443 4.740 -0.001 0.000 0.250 30 N C 0.062 175.700 175.510 0.213 0.000 1.117 30 N CA 1.123 54.328 53.050 0.260 0.000 0.719 30 N CB -0.934 37.760 38.487 0.345 0.000 1.081 30 N HN 0.654 nan 8.380 nan 0.000 0.557 31 N N -1.943 116.867 118.700 0.184 0.000 2.818 31 N HA -0.244 4.496 4.740 -0.001 0.000 0.250 31 N C -1.230 174.023 175.510 -0.427 0.000 1.108 31 N CA 0.736 53.748 53.050 -0.064 0.000 0.745 31 N CB -1.247 37.004 38.487 -0.394 0.000 1.104 31 N HN 0.343 nan 8.380 nan 0.000 0.557 32 Y N 0.963 121.185 120.300 -0.130 0.000 2.812 32 Y HA 0.403 4.952 4.550 -0.001 0.000 0.354 32 Y C -0.024 175.752 175.900 -0.206 0.000 1.276 32 Y CA -0.194 57.882 58.100 -0.040 0.000 1.639 32 Y CB 0.352 38.846 38.460 0.055 0.000 1.741 32 Y HN 0.160 nan 8.280 nan 0.000 0.479 33 L N 2.247 123.292 121.223 -0.296 0.000 2.349 33 L HA 0.505 4.845 4.340 -0.001 0.000 0.278 33 L C -1.035 175.706 176.870 -0.216 0.000 0.996 33 L CA -0.525 54.070 54.840 -0.409 0.000 0.825 33 L CB 0.977 42.489 42.059 -0.912 0.000 1.243 33 L HN 0.284 nan 8.230 nan 0.000 0.412 34 N N 3.218 121.799 118.700 -0.197 0.000 2.483 34 N HA 0.669 5.408 4.740 -0.001 0.000 0.285 34 N C -1.780 173.530 175.510 -0.334 0.000 1.210 34 N CA -0.314 52.661 53.050 -0.124 0.000 0.931 34 N CB 0.980 39.438 38.487 -0.049 0.000 1.220 34 N HN 0.447 nan 8.380 nan 0.000 0.542 35 W N 0.337 121.551 121.300 -0.143 0.000 2.839 35 W HA 0.457 5.117 4.660 -0.001 0.000 0.334 35 W C -1.204 175.203 176.519 -0.187 0.000 1.064 35 W CA -0.406 56.940 57.345 0.003 0.000 1.236 35 W CB 0.876 30.369 29.460 0.054 0.000 1.405 35 W HN 0.388 nan 8.180 nan 0.000 0.478 36 Y N 0.797 121.364 120.300 0.445 0.000 2.630 36 Y HA 0.530 5.079 4.550 -0.001 0.000 0.337 36 Y C -0.225 175.892 175.900 0.363 0.000 1.051 36 Y CA -1.561 56.736 58.100 0.329 0.000 1.121 36 Y CB 1.990 40.611 38.460 0.268 0.000 1.299 36 Y HN 0.296 nan 8.280 nan 0.000 0.498 37 Q N 1.828 121.826 119.800 0.330 0.000 2.304 37 Q HA 0.327 4.666 4.340 -0.001 0.000 0.270 37 Q C -1.724 174.304 176.000 0.046 0.000 1.035 37 Q CA -0.801 55.033 55.803 0.052 0.000 0.781 37 Q CB 1.981 30.699 28.738 -0.033 0.000 1.261 37 Q HN 0.819 nan 8.270 nan 0.000 0.444 38 Q N 4.662 124.463 119.800 0.002 0.000 2.454 38 Q HA 0.320 4.659 4.340 -0.001 0.000 0.255 38 Q C -1.000 174.983 176.000 -0.028 0.000 1.034 38 Q CA -0.421 55.412 55.803 0.048 0.000 0.736 38 Q CB 1.069 29.911 28.738 0.173 0.000 1.210 38 Q HN 0.540 nan 8.270 nan 0.000 0.500 39 K N 2.878 123.255 120.400 -0.039 0.000 2.136 39 K HA 0.269 4.589 4.320 -0.001 0.000 0.237 39 K C -2.164 174.429 176.600 -0.011 0.000 1.048 39 K CA -1.373 54.891 56.287 -0.039 0.000 0.880 39 K CB -0.169 32.319 32.500 -0.020 0.000 1.105 39 K HN 0.421 nan 8.250 nan 0.000 0.507 40 P HA -0.147 nan 4.420 nan 0.000 0.293 40 P C -0.677 176.625 177.300 0.004 0.000 1.285 40 P CA 0.380 63.481 63.100 0.003 0.000 0.775 40 P CB 0.092 31.790 31.700 -0.003 0.000 1.351 41 D N -2.674 117.729 120.400 0.006 0.000 2.845 41 D HA -0.295 4.345 4.640 -0.001 0.000 0.229 41 D C 0.931 177.231 176.300 -0.000 0.000 1.170 41 D CA 1.244 55.246 54.000 0.002 0.000 0.717 41 D CB -2.103 38.696 40.800 -0.002 0.000 1.073 41 D HN 0.778 nan 8.370 nan 0.000 0.424 42 G N -0.922 107.880 108.800 0.002 0.000 2.284 42 G HA2 -0.413 3.546 3.960 -0.001 0.000 0.268 42 G HA3 -0.413 3.546 3.960 -0.001 0.000 0.268 42 G C 0.484 175.380 174.900 -0.006 0.000 0.980 42 G CA 1.294 46.390 45.100 -0.006 0.000 0.631 42 G HN 1.067 nan 8.290 nan 0.000 0.548 43 T N 0.681 115.235 114.554 -0.001 0.000 2.871 43 T HA 0.423 4.772 4.350 -0.001 0.000 0.296 43 T C 0.179 174.887 174.700 0.014 0.000 0.998 43 T CA 0.588 62.690 62.100 0.003 0.000 1.162 43 T CB 0.474 69.345 68.868 0.004 0.000 0.947 43 T HN 0.731 nan 8.240 nan 0.000 0.536 44 V N 6.160 126.088 119.914 0.024 0.000 2.789 44 V HA 0.661 4.780 4.120 -0.001 0.000 0.311 44 V C -0.373 175.770 176.094 0.081 0.000 1.073 44 V CA -0.892 61.443 62.300 0.059 0.000 0.921 44 V CB 2.451 34.307 31.823 0.055 0.000 1.009 44 V HN 0.865 nan 8.190 nan 0.000 0.426 45 K N 2.866 123.332 120.400 0.111 0.000 2.527 45 K HA 0.562 4.882 4.320 -0.001 0.000 0.260 45 K C -0.706 175.967 176.600 0.121 0.000 0.937 45 K CA -0.710 55.633 56.287 0.094 0.000 0.826 45 K CB 3.107 35.624 32.500 0.028 0.000 1.359 45 K HN 0.649 nan 8.250 nan 0.000 0.434 46 I N 1.656 122.279 120.570 0.088 0.000 3.381 46 I HA -0.108 4.062 4.170 -0.001 0.000 0.275 46 I C -0.104 175.951 176.117 -0.103 0.000 1.252 46 I CA 0.294 61.548 61.300 -0.077 0.000 1.292 46 I CB 0.521 38.439 38.000 -0.137 0.000 1.396 46 I HN 0.606 nan 8.210 nan 0.000 0.637 47 L N 4.099 125.237 121.223 -0.141 0.000 2.658 47 L HA 0.508 4.847 4.340 -0.001 0.000 0.222 47 L C -0.282 176.542 176.870 -0.078 0.000 1.033 47 L CA 0.544 55.278 54.840 -0.176 0.000 0.949 47 L CB 0.430 42.413 42.059 -0.126 0.000 1.698 47 L HN 0.412 nan 8.230 nan 0.000 0.498 48 I N -1.476 119.111 120.570 0.029 0.000 2.827 48 I HA 0.275 4.445 4.170 -0.001 0.000 0.298 48 I C -1.044 175.140 176.117 0.112 0.000 1.235 48 I CA -0.904 60.447 61.300 0.085 0.000 1.021 48 I CB 2.305 40.406 38.000 0.168 0.000 1.259 48 I HN 0.060 nan 8.210 nan 0.000 0.427 49 Y N 2.334 122.674 120.300 0.066 0.000 3.012 49 Y HA 0.556 5.105 4.550 -0.000 0.000 0.324 49 Y C -0.221 175.752 175.900 0.121 0.000 1.342 49 Y CA -1.670 56.456 58.100 0.043 0.000 1.076 49 Y CB -0.417 38.060 38.460 0.028 0.000 1.372 49 Y HN 0.410 nan 8.280 nan 0.000 0.688 50 Y N 2.340 122.744 120.300 0.174 0.000 2.628 50 Y HA -0.247 4.303 4.550 -0.000 0.000 0.319 50 Y C 0.924 176.801 175.900 -0.038 0.000 1.562 50 Y CA 1.365 59.449 58.100 -0.028 0.000 1.293 50 Y CB -1.296 37.150 38.460 -0.023 0.000 1.753 50 Y HN 0.804 nan 8.280 nan 0.000 0.308 51 T N 4.277 118.671 114.554 -0.267 0.000 3.669 51 T HA -0.227 4.122 4.350 -0.001 0.000 0.371 51 T C 0.628 175.393 174.700 0.109 0.000 0.763 51 T CA 1.078 63.125 62.100 -0.089 0.000 1.877 51 T CB -1.372 67.412 68.868 -0.140 0.000 1.799 51 T HN 1.198 nan 8.240 nan 0.000 0.720 52 S N -1.512 114.289 115.700 0.169 0.000 3.569 52 S HA -0.037 4.432 4.470 -0.001 0.000 0.635 52 S C 1.660 176.284 174.600 0.041 0.000 2.396 52 S CA 1.228 59.545 58.200 0.195 0.000 2.612 52 S CB -1.662 61.676 63.200 0.230 0.000 0.331 52 S HN 2.179 nan 8.310 nan 0.000 1.764 53 N N -0.728 117.980 118.700 0.014 0.000 2.568 53 N HA -0.292 4.447 4.740 -0.001 0.000 0.218 53 N C 0.315 175.750 175.510 -0.125 0.000 0.244 53 N CA 2.021 55.040 53.050 -0.051 0.000 4.081 53 N CB -1.827 36.630 38.487 -0.050 0.000 0.872 53 N HN 1.277 nan 8.380 nan 0.000 0.235 54 L N 2.014 123.112 121.223 -0.210 0.000 2.369 54 L HA 0.311 4.651 4.340 -0.001 0.000 0.279 54 L C 1.059 177.675 176.870 -0.423 0.000 1.108 54 L CA -0.196 54.368 54.840 -0.461 0.000 0.852 54 L CB 0.232 41.769 42.059 -0.871 0.000 1.169 54 L HN 0.667 nan 8.230 nan 0.000 0.452 55 H N 1.150 120.044 119.070 -0.293 0.000 2.277 55 H HA 0.116 4.671 4.556 -0.001 0.000 0.301 55 H C 0.483 175.846 175.328 0.058 0.000 1.655 55 H CA -0.357 55.631 56.048 -0.101 0.000 1.483 55 H CB 1.191 30.941 29.762 -0.021 0.000 1.741 55 H HN 0.577 nan 8.280 nan 0.000 0.712 56 S N -1.397 114.457 115.700 0.257 0.000 2.800 56 S HA 0.219 4.689 4.470 -0.001 0.000 0.266 56 S C 0.687 175.363 174.600 0.127 0.000 1.029 56 S CA 0.490 58.826 58.200 0.227 0.000 1.302 56 S CB 0.461 63.769 63.200 0.180 0.000 1.212 56 S HN 1.046 nan 8.310 nan 0.000 0.683 57 G N 0.857 109.724 108.800 0.112 0.000 2.227 57 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.168 57 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.168 57 G C 0.170 175.083 174.900 0.022 0.000 1.006 57 G CA 0.009 45.155 45.100 0.076 0.000 0.684 57 G HN 1.411 nan 8.290 nan 0.000 0.489 58 V N -1.398 118.479 119.914 -0.061 0.000 3.336 58 V HA 0.847 4.966 4.120 -0.001 0.000 0.304 58 V C -1.331 174.699 176.094 -0.108 0.000 1.073 58 V CA -1.789 60.428 62.300 -0.139 0.000 1.074 58 V CB 0.233 31.865 31.823 -0.319 0.000 1.161 58 V HN 0.060 nan 8.190 nan 0.000 0.460 59 P HA 0.097 nan 4.420 nan 0.000 0.269 59 P C 0.561 177.949 177.300 0.146 0.000 1.205 59 P CA 0.682 63.882 63.100 0.168 0.000 0.780 59 P CB 0.284 32.217 31.700 0.388 0.000 0.858 60 S N 0.779 116.579 115.700 0.167 0.000 2.575 60 S HA -0.016 4.453 4.470 -0.001 0.000 0.215 60 S C 1.168 175.859 174.600 0.152 0.000 0.966 60 S CA -0.226 58.125 58.200 0.250 0.000 0.911 60 S CB -0.441 62.864 63.200 0.176 0.000 0.780 60 S HN 0.544 nan 8.310 nan 0.000 0.514 61 R N -0.026 120.488 120.500 0.024 0.000 2.310 61 R HA 0.312 4.652 4.340 -0.001 0.000 0.202 61 R C -0.729 175.420 176.300 -0.253 0.000 0.933 61 R CA -0.175 55.838 56.100 -0.144 0.000 1.054 61 R CB -0.394 29.751 30.300 -0.258 0.000 0.985 61 R HN 0.337 nan 8.270 nan 0.000 0.489 62 F N 1.685 121.612 119.950 -0.038 0.000 2.404 62 F HA 0.400 4.927 4.527 -0.001 0.000 0.339 62 F C 0.588 176.407 175.800 0.032 0.000 1.105 62 F CA -0.258 57.696 58.000 -0.078 0.000 1.087 62 F CB 1.837 40.749 39.000 -0.145 0.000 1.143 62 F HN 0.115 nan 8.300 nan 0.000 0.491 63 S N 1.565 117.334 115.700 0.116 0.000 2.611 63 S HA 0.931 5.401 4.470 -0.001 0.000 0.268 63 S C -0.955 173.608 174.600 -0.063 0.000 1.156 63 S CA -0.564 57.675 58.200 0.067 0.000 0.817 63 S CB 1.735 64.948 63.200 0.022 0.000 1.122 63 S HN 1.128 nan 8.310 nan 0.000 0.466 64 G N 0.401 109.172 108.800 -0.048 0.000 2.759 64 G HA2 0.625 4.584 3.960 -0.001 0.000 0.297 64 G HA3 0.625 4.584 3.960 -0.001 0.000 0.297 64 G C -0.709 174.195 174.900 0.007 0.000 1.434 64 G CA -0.024 45.033 45.100 -0.073 0.000 0.980 64 G HN 1.529 nan 8.290 nan 0.000 0.531 65 S N -0.284 115.428 115.700 0.020 0.000 2.766 65 S HA 0.988 5.457 4.470 -0.001 0.000 0.307 65 S C 0.154 174.801 174.600 0.078 0.000 1.121 65 S CA -0.277 57.936 58.200 0.021 0.000 0.980 65 S CB 2.195 65.382 63.200 -0.022 0.000 1.159 65 S HN 2.473 nan 8.310 nan 0.000 0.546 66 G N -0.559 108.211 108.800 -0.049 0.000 2.282 66 G HA2 0.407 4.367 3.960 -0.001 0.000 0.274 66 G HA3 0.407 4.367 3.960 -0.001 0.000 0.274 66 G C -1.176 173.376 174.900 -0.579 0.000 1.718 66 G CA -0.205 44.701 45.100 -0.323 0.000 0.927 66 G HN 1.185 nan 8.290 nan 0.000 0.733 67 S N 0.527 115.728 115.700 -0.832 0.000 2.677 67 S HA 0.670 5.139 4.470 -0.001 0.000 0.283 67 S C 1.440 175.735 174.600 -0.509 0.000 1.159 67 S CA 1.059 58.947 58.200 -0.520 0.000 1.001 67 S CB 0.988 64.038 63.200 -0.250 0.000 1.032 67 S HN 2.711 nan 8.310 nan 0.000 0.487 68 G N 4.203 112.861 108.800 -0.237 0.000 3.799 68 G HA2 -0.443 3.516 3.960 -0.001 0.000 0.223 68 G HA3 -0.443 3.516 3.960 -0.001 0.000 0.223 68 G C 1.031 176.014 174.900 0.139 0.000 1.534 68 G CA 2.497 47.603 45.100 0.010 0.000 1.480 68 G HN 1.710 nan 8.290 nan 0.000 0.698 69 T N -3.928 110.627 114.554 0.003 0.000 3.010 69 T HA 0.379 4.728 4.350 -0.001 0.000 0.253 69 T C -0.013 174.777 174.700 0.151 0.000 0.939 69 T CA 0.828 63.020 62.100 0.153 0.000 0.910 69 T CB 0.761 69.676 68.868 0.079 0.000 1.226 69 T HN 0.261 nan 8.240 nan 0.000 0.508 70 D N 1.645 121.988 120.400 -0.095 0.000 2.441 70 D HA 0.579 5.218 4.640 -0.001 0.000 0.231 70 D C -1.161 175.023 176.300 -0.194 0.000 1.073 70 D CA -0.350 53.631 54.000 -0.032 0.000 0.850 70 D CB 0.799 41.576 40.800 -0.038 0.000 1.062 70 D HN 0.316 nan 8.370 nan 0.000 0.524 71 Y N 0.146 120.516 120.300 0.117 0.000 2.730 71 Y HA 0.698 5.248 4.550 -0.001 0.000 0.325 71 Y C 0.578 176.619 175.900 0.235 0.000 1.132 71 Y CA -1.066 57.133 58.100 0.166 0.000 1.206 71 Y CB 1.615 40.203 38.460 0.214 0.000 1.390 71 Y HN 0.250 nan 8.280 nan 0.000 0.555 72 S N 0.490 116.448 115.700 0.430 0.000 2.604 72 S HA 0.437 4.906 4.470 -0.001 0.000 0.296 72 S C -2.213 172.275 174.600 -0.187 0.000 1.097 72 S CA -0.889 57.435 58.200 0.207 0.000 0.883 72 S CB 0.612 63.857 63.200 0.075 0.000 1.081 72 S HN 0.773 nan 8.310 nan 0.000 0.448 73 L N 2.271 123.009 121.223 -0.808 0.000 2.334 73 L HA 0.896 5.236 4.340 -0.001 0.000 0.277 73 L C -0.081 176.469 176.870 -0.534 0.000 1.075 73 L CA 0.464 54.682 54.840 -1.037 0.000 0.804 73 L CB 1.688 42.597 42.059 -1.916 0.000 1.174 73 L HN 0.979 nan 8.230 nan 0.000 0.438 74 T N 5.704 120.045 114.554 -0.356 0.000 2.879 74 T HA 0.597 4.947 4.350 -0.001 0.000 0.290 74 T C -0.716 173.829 174.700 -0.257 0.000 0.993 74 T CA -0.403 61.542 62.100 -0.259 0.000 0.975 74 T CB 0.376 69.139 68.868 -0.176 0.000 0.981 74 T HN 0.523 nan 8.240 nan 0.000 0.439 75 I N 4.875 125.261 120.570 -0.307 0.000 2.330 75 I HA 0.234 4.403 4.170 -0.001 0.000 0.289 75 I C 1.608 177.556 176.117 -0.282 0.000 1.001 75 I CA -0.538 60.520 61.300 -0.403 0.000 1.193 75 I CB 1.846 39.581 38.000 -0.441 0.000 1.345 75 I HN 0.821 nan 8.210 nan 0.000 0.461 76 S N 3.777 119.320 115.700 -0.261 0.000 2.329 76 S HA -0.059 4.411 4.470 -0.001 0.000 0.215 76 S C 0.904 175.411 174.600 -0.154 0.000 1.031 76 S CA 0.790 58.886 58.200 -0.172 0.000 0.985 76 S CB -0.496 62.623 63.200 -0.136 0.000 0.917 76 S HN 0.680 nan 8.310 nan 0.000 0.441 77 N N 0.881 119.479 118.700 -0.169 0.000 2.417 77 N HA 0.669 5.408 4.740 -0.001 0.000 0.274 77 N C -1.186 174.233 175.510 -0.153 0.000 0.987 77 N CA -0.674 52.298 53.050 -0.130 0.000 0.912 77 N CB 0.905 39.331 38.487 -0.100 0.000 1.177 77 N HN 0.377 nan 8.380 nan 0.000 0.490 78 L N 1.775 122.928 121.223 -0.116 0.000 2.290 78 L HA 0.359 4.698 4.340 -0.001 0.000 0.284 78 L C -0.150 176.681 176.870 -0.066 0.000 1.078 78 L CA -0.230 54.549 54.840 -0.100 0.000 0.815 78 L CB 0.981 42.997 42.059 -0.071 0.000 1.162 78 L HN 0.617 nan 8.230 nan 0.000 0.435 79 E N 3.247 123.415 120.200 -0.054 0.000 2.207 79 E HA 0.112 4.461 4.350 -0.001 0.000 0.270 79 E C -0.637 175.962 176.600 -0.002 0.000 0.927 79 E CA -0.704 55.681 56.400 -0.025 0.000 0.799 79 E CB 1.591 31.280 29.700 -0.017 0.000 1.172 79 E HN 0.408 nan 8.360 nan 0.000 0.404 80 Q N 1.811 121.608 119.800 -0.004 0.000 2.294 80 Q HA -0.116 4.224 4.340 -0.001 0.000 0.207 80 Q C 0.618 176.625 176.000 0.012 0.000 0.887 80 Q CA 0.865 56.668 55.803 -0.001 0.000 0.987 80 Q CB -0.198 28.531 28.738 -0.014 0.000 1.101 80 Q HN 0.542 nan 8.270 nan 0.000 0.447 81 E N -2.601 117.620 120.200 0.034 0.000 2.679 81 E HA 0.008 4.357 4.350 -0.001 0.000 0.221 81 E C -0.078 176.581 176.600 0.099 0.000 0.928 81 E CA -0.029 56.402 56.400 0.052 0.000 1.296 81 E CB 0.015 29.745 29.700 0.051 0.000 1.235 81 E HN 0.234 nan 8.360 nan 0.000 0.622 82 D N 2.351 122.822 120.400 0.118 0.000 2.349 82 D HA 0.095 4.735 4.640 -0.001 0.000 0.224 82 D C 0.957 177.400 176.300 0.239 0.000 1.029 82 D CA 0.137 54.270 54.000 0.222 0.000 0.879 82 D CB 0.041 40.932 40.800 0.152 0.000 0.906 82 D HN 0.512 nan 8.370 nan 0.000 0.528 83 I N -1.397 119.250 120.570 0.129 0.000 2.406 83 I HA 0.494 4.664 4.170 -0.001 0.000 0.293 83 I C 0.055 176.201 176.117 0.049 0.000 1.101 83 I CA -0.282 61.080 61.300 0.102 0.000 1.334 83 I CB 0.466 38.492 38.000 0.044 0.000 1.421 83 I HN -0.206 nan 8.210 nan 0.000 0.513 84 A N 4.506 127.339 122.820 0.022 0.000 2.573 84 A HA 0.732 5.051 4.320 -0.001 0.000 0.310 84 A C -0.595 176.869 177.584 -0.200 0.000 1.142 84 A CA -0.687 51.273 52.037 -0.130 0.000 0.620 84 A CB 1.075 19.924 19.000 -0.252 0.000 1.382 84 A HN 0.570 nan 8.150 nan 0.000 0.545 85 T N 0.968 115.363 114.554 -0.266 0.000 2.797 85 T HA 0.631 4.981 4.350 -0.001 0.000 0.279 85 T C -1.577 172.902 174.700 -0.369 0.000 0.991 85 T CA 0.267 62.228 62.100 -0.230 0.000 0.979 85 T CB 0.349 69.126 68.868 -0.153 0.000 0.943 85 T HN 0.342 nan 8.240 nan 0.000 0.444 86 Y N 2.242 122.515 120.300 -0.045 0.000 2.335 86 Y HA 0.627 5.176 4.550 -0.001 0.000 0.338 86 Y C -0.270 175.670 175.900 0.065 0.000 0.977 86 Y CA -1.169 57.024 58.100 0.156 0.000 1.114 86 Y CB 0.822 39.440 38.460 0.263 0.000 1.182 86 Y HN 0.540 nan 8.280 nan 0.000 0.463 87 F N 1.719 121.953 119.950 0.473 0.000 2.557 87 F HA 0.739 5.266 4.527 -0.001 0.000 0.336 87 F C 0.128 176.000 175.800 0.120 0.000 1.058 87 F CA -1.069 57.112 58.000 0.302 0.000 0.988 87 F CB 1.383 40.520 39.000 0.229 0.000 1.275 87 F HN 0.560 nan 8.300 nan 0.000 0.488 88 c N 0.544 119.150 118.600 0.011 0.000 2.889 88 c HA 0.861 5.431 4.570 -0.001 0.000 0.307 88 c C -1.178 172.790 174.090 -0.204 0.000 1.251 88 c CA -0.608 55.367 56.329 -0.591 0.000 1.593 88 c CB 1.731 43.534 42.510 -1.179 0.000 2.104 88 c HN 0.857 nan 8.230 nan 0.000 0.476 89 Q N 1.819 121.448 119.800 -0.286 0.000 2.380 89 Q HA 0.304 4.644 4.340 -0.001 0.000 0.245 89 Q C -1.606 174.236 176.000 -0.264 0.000 0.893 89 Q CA 0.082 55.692 55.803 -0.322 0.000 0.922 89 Q CB 2.047 30.435 28.738 -0.583 0.000 1.432 89 Q HN 1.032 nan 8.270 nan 0.000 0.434 90 Q N 1.258 120.910 119.800 -0.248 0.000 2.286 90 Q HA 0.622 4.962 4.340 -0.001 0.000 0.257 90 Q C 0.282 176.214 176.000 -0.114 0.000 0.941 90 Q CA 0.145 55.853 55.803 -0.158 0.000 0.912 90 Q CB 1.181 29.841 28.738 -0.130 0.000 1.192 90 Q HN 0.653 nan 8.270 nan 0.000 0.410 91 G N 2.523 111.322 108.800 -0.001 0.000 4.644 91 G HA2 0.051 4.011 3.960 -0.001 0.000 0.307 91 G HA3 0.051 4.011 3.960 -0.001 0.000 0.307 91 G C -0.112 174.744 174.900 -0.073 0.000 1.331 91 G CA -0.324 44.770 45.100 -0.010 0.000 1.059 91 G HN 0.744 nan 8.290 nan 0.000 0.590 92 N N -0.115 118.517 118.700 -0.113 0.000 2.517 92 N HA 0.103 4.843 4.740 -0.001 0.000 0.202 92 N C 1.251 176.645 175.510 -0.193 0.000 1.042 92 N CA 1.283 54.176 53.050 -0.261 0.000 0.952 92 N CB 0.483 38.908 38.487 -0.103 0.000 1.211 92 N HN 0.344 nan 8.380 nan 0.000 0.458 93 T N 1.047 115.536 114.554 -0.109 0.000 2.902 93 T HA 0.653 5.002 4.350 -0.001 0.000 0.287 93 T C -0.035 174.621 174.700 -0.074 0.000 1.048 93 T CA -0.380 61.670 62.100 -0.082 0.000 0.941 93 T CB 0.557 69.395 68.868 -0.051 0.000 1.432 93 T HN 0.057 nan 8.240 nan 0.000 0.586 94 L N 1.186 122.377 121.223 -0.054 0.000 2.371 94 L HA 0.528 4.867 4.340 -0.001 0.000 0.262 94 L C -2.019 174.832 176.870 -0.031 0.000 1.006 94 L CA -1.874 52.938 54.840 -0.046 0.000 0.818 94 L CB 2.358 44.392 42.059 -0.042 0.000 1.354 94 L HN 0.608 nan 8.230 nan 0.000 0.415 95 P HA 0.301 nan 4.420 nan 0.000 0.279 95 P C -1.161 176.111 177.300 -0.047 0.000 1.276 95 P CA -0.796 62.286 63.100 -0.029 0.000 0.801 95 P CB 0.608 32.301 31.700 -0.012 0.000 1.127 96 R N 0.536 120.997 120.500 -0.065 0.000 2.449 96 R HA 0.284 4.623 4.340 -0.001 0.000 0.296 96 R C 0.299 176.514 176.300 -0.142 0.000 1.047 96 R CA 0.335 56.354 56.100 -0.135 0.000 1.018 96 R CB -0.733 29.463 30.300 -0.173 0.000 0.962 96 R HN 0.582 nan 8.270 nan 0.000 0.428 97 T N 0.106 114.546 114.554 -0.190 0.000 2.908 97 T HA 0.687 5.036 4.350 -0.001 0.000 0.290 97 T C -0.085 174.482 174.700 -0.222 0.000 1.034 97 T CA -0.708 61.337 62.100 -0.091 0.000 1.010 97 T CB 1.231 70.089 68.868 -0.017 0.000 1.068 97 T HN 0.322 nan 8.240 nan 0.000 0.481 98 F N -0.136 119.773 119.950 -0.067 0.000 2.541 98 F HA 0.702 5.228 4.527 -0.001 0.000 0.331 98 F C 1.309 177.122 175.800 0.022 0.000 1.057 98 F CA -0.964 57.003 58.000 -0.055 0.000 0.975 98 F CB 1.404 40.331 39.000 -0.121 0.000 1.246 98 F HN 0.936 nan 8.300 nan 0.000 0.484 99 G N -0.167 108.801 108.800 0.279 0.000 2.553 99 G HA2 0.376 4.336 3.960 -0.001 0.000 0.278 99 G HA3 0.376 4.336 3.960 -0.001 0.000 0.278 99 G C 0.937 176.015 174.900 0.298 0.000 1.349 99 G CA -0.211 45.015 45.100 0.209 0.000 1.037 99 G HN 0.877 nan 8.290 nan 0.000 0.508 100 G N -1.820 107.097 108.800 0.194 0.000 2.551 100 G HA2 0.474 4.433 3.960 -0.001 0.000 0.216 100 G HA3 0.474 4.433 3.960 -0.001 0.000 0.216 100 G C 0.902 175.867 174.900 0.108 0.000 1.137 100 G CA 1.017 46.222 45.100 0.175 0.000 0.798 100 G HN 1.952 nan 8.290 nan 0.000 0.536 101 G N -2.152 106.590 108.800 -0.097 0.000 2.423 101 G HA2 0.332 4.291 3.960 -0.001 0.000 0.684 101 G HA3 0.332 4.291 3.960 -0.001 0.000 0.684 101 G C -0.709 174.050 174.900 -0.236 0.000 1.309 101 G CA -0.259 44.459 45.100 -0.636 0.000 0.950 101 G HN 0.746 nan 8.290 nan 0.000 0.587 102 T N 0.619 115.043 114.554 -0.217 0.000 3.634 102 T HA 0.294 4.644 4.350 -0.001 0.000 0.319 102 T C -0.139 174.598 174.700 0.062 0.000 0.773 102 T CA -0.530 61.571 62.100 0.003 0.000 1.085 102 T CB 0.976 69.915 68.868 0.117 0.000 1.025 102 T HN 0.797 nan 8.240 nan 0.000 0.483 103 K N 3.439 123.854 120.400 0.024 0.000 2.412 103 K HA 0.342 4.662 4.320 -0.001 0.000 0.284 103 K C -0.504 176.168 176.600 0.119 0.000 1.046 103 K CA -0.474 55.847 56.287 0.057 0.000 0.999 103 K CB 0.402 32.927 32.500 0.042 0.000 0.941 103 K HN 0.366 nan 8.250 nan 0.000 0.474 104 L N 4.198 125.527 121.223 0.178 0.000 2.295 104 L HA 0.337 4.676 4.340 -0.001 0.000 0.285 104 L C -0.574 176.385 176.870 0.147 0.000 1.035 104 L CA 0.082 55.034 54.840 0.187 0.000 0.806 104 L CB 1.430 43.672 42.059 0.305 0.000 1.214 104 L HN 0.798 nan 8.230 nan 0.000 0.426 105 E N 4.616 124.895 120.200 0.132 0.000 2.244 105 E HA 0.473 4.823 4.350 -0.001 0.000 0.266 105 E C -1.363 175.318 176.600 0.135 0.000 0.914 105 E CA -0.770 55.720 56.400 0.149 0.000 0.794 105 E CB 1.623 31.442 29.700 0.198 0.000 1.210 105 E HN 0.670 nan 8.360 nan 0.000 0.414 106 I N 3.803 124.454 120.570 0.135 0.000 2.371 106 I HA 0.177 4.346 4.170 -0.001 0.000 0.282 106 I C -0.233 175.953 176.117 0.115 0.000 1.031 106 I CA -0.868 60.487 61.300 0.092 0.000 1.180 106 I CB 1.054 39.078 38.000 0.039 0.000 1.336 106 I HN 0.411 nan 8.210 nan 0.000 0.467 107 K N 5.971 126.447 120.400 0.127 0.000 2.524 107 K HA 0.127 4.447 4.320 -0.001 0.000 0.279 107 K C -0.442 176.087 176.600 -0.119 0.000 0.993 107 K CA 0.568 56.931 56.287 0.126 0.000 1.030 107 K CB 0.407 32.983 32.500 0.126 0.000 0.891 107 K HN 0.427 nan 8.250 nan 0.000 0.488 108 R N 2.659 122.866 120.500 -0.489 0.000 2.710 108 R HA 0.539 4.879 4.340 -0.001 0.000 0.270 108 R C -1.517 174.423 176.300 -0.601 0.000 1.021 108 R CA -0.378 55.424 56.100 -0.496 0.000 0.889 108 R CB 1.003 31.026 30.300 -0.460 0.000 1.243 108 R HN 0.753 nan 8.270 nan 0.000 0.464 109 A N 2.021 124.677 122.820 -0.273 0.000 2.603 109 A HA 0.021 4.341 4.320 -0.001 0.000 0.235 109 A C -0.563 176.993 177.584 -0.046 0.000 1.035 109 A CA 0.600 52.566 52.037 -0.119 0.000 0.755 109 A CB -0.380 18.588 19.000 -0.052 0.000 0.954 109 A HN 0.588 nan 8.150 nan 0.000 0.511 110 D N 0.983 121.459 120.400 0.126 0.000 2.434 110 D HA 0.463 5.102 4.640 -0.001 0.000 0.252 110 D C 0.405 176.852 176.300 0.244 0.000 1.185 110 D CA 1.652 55.833 54.000 0.301 0.000 0.886 110 D CB 0.768 41.712 40.800 0.238 0.000 1.148 110 D HN 0.815 nan 8.370 nan 0.000 0.483 111 A N 1.697 124.712 122.820 0.326 0.000 2.435 111 A HA 0.878 5.197 4.320 -0.001 0.000 0.296 111 A C -0.914 176.837 177.584 0.279 0.000 1.147 111 A CA -0.644 51.537 52.037 0.240 0.000 0.775 111 A CB 1.547 20.654 19.000 0.178 0.000 1.340 111 A HN 0.543 nan 8.150 nan 0.000 0.427 112 A N 0.994 123.933 122.820 0.197 0.000 2.325 112 A HA 0.853 5.172 4.320 -0.001 0.000 0.333 112 A C -2.671 174.993 177.584 0.134 0.000 1.155 112 A CA -1.819 50.317 52.037 0.166 0.000 0.814 112 A CB 0.521 19.608 19.000 0.145 0.000 1.206 112 A HN 0.599 nan 8.150 nan 0.000 0.482 113 P HA 0.244 nan 4.420 nan 0.000 0.278 113 P C -0.569 176.799 177.300 0.113 0.000 1.238 113 P CA 0.075 63.270 63.100 0.159 0.000 0.794 113 P CB 0.888 32.624 31.700 0.060 0.000 0.955 114 T N 2.128 116.762 114.554 0.134 0.000 2.781 114 T HA 0.276 4.625 4.350 -0.001 0.000 0.305 114 T C 0.369 175.140 174.700 0.119 0.000 1.001 114 T CA -0.318 61.844 62.100 0.104 0.000 0.950 114 T CB 0.216 69.143 68.868 0.098 0.000 0.955 114 T HN 0.090 nan 8.240 nan 0.000 0.471 115 V N 3.281 123.241 119.914 0.076 0.000 2.785 115 V HA 0.615 4.734 4.120 -0.001 0.000 0.300 115 V C 0.292 176.417 176.094 0.052 0.000 1.062 115 V CA -0.406 61.932 62.300 0.062 0.000 1.029 115 V CB 1.676 33.493 31.823 -0.011 0.000 1.024 115 V HN 0.951 nan 8.190 nan 0.000 0.477 116 S N 3.373 119.100 115.700 0.045 0.000 2.616 116 S HA 0.467 4.936 4.470 -0.001 0.000 0.276 116 S C -0.790 173.659 174.600 -0.251 0.000 1.159 116 S CA -0.363 57.780 58.200 -0.094 0.000 1.000 116 S CB 1.272 64.538 63.200 0.111 0.000 1.117 116 S HN 0.650 nan 8.310 nan 0.000 0.464 117 I N 3.005 123.348 120.570 -0.378 0.000 2.577 117 I HA 0.752 4.922 4.170 -0.001 0.000 0.305 117 I C -1.697 174.118 176.117 -0.503 0.000 0.986 117 I CA -0.994 60.184 61.300 -0.204 0.000 1.189 117 I CB 0.964 38.989 38.000 0.042 0.000 1.355 117 I HN 0.579 nan 8.210 nan 0.000 0.476 118 F N 5.532 125.557 119.950 0.125 0.000 2.569 118 F HA 0.532 5.058 4.527 -0.001 0.000 0.312 118 F C -2.366 173.455 175.800 0.035 0.000 1.109 118 F CA -2.017 55.983 58.000 -0.001 0.000 0.919 118 F CB 1.501 40.460 39.000 -0.068 0.000 1.211 118 F HN 0.238 nan 8.300 nan 0.000 0.446 119 P HA 0.315 nan 4.420 nan 0.000 0.276 119 P C -2.603 174.634 177.300 -0.105 0.000 1.261 119 P CA -1.476 61.539 63.100 -0.142 0.000 0.800 119 P CB 0.166 31.486 31.700 -0.633 0.000 1.066 120 P HA 0.023 nan 4.420 nan 0.000 0.269 120 P C -0.041 177.167 177.300 -0.154 0.000 1.217 120 P CA 0.268 63.206 63.100 -0.270 0.000 0.783 120 P CB 0.140 31.538 31.700 -0.503 0.000 0.898 121 S N 0.084 115.713 115.700 -0.118 0.000 2.617 121 S HA 0.180 4.650 4.470 -0.001 0.000 0.269 121 S C 1.209 175.771 174.600 -0.064 0.000 1.292 121 S CA -0.328 57.826 58.200 -0.077 0.000 1.010 121 S CB 0.720 63.881 63.200 -0.066 0.000 0.944 121 S HN 0.319 nan 8.310 nan 0.000 0.536 122 S N 1.479 117.154 115.700 -0.041 0.000 2.359 122 S HA -0.159 4.311 4.470 -0.001 0.000 0.224 122 S C 1.719 176.302 174.600 -0.028 0.000 1.035 122 S CA 1.842 60.026 58.200 -0.026 0.000 1.018 122 S CB -0.675 62.516 63.200 -0.016 0.000 0.876 122 S HN 0.849 nan 8.310 nan 0.000 0.448 123 E N 1.277 121.458 120.200 -0.032 0.000 2.058 123 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 123 E C 2.184 178.762 176.600 -0.036 0.000 0.997 123 E CA 1.378 57.760 56.400 -0.031 0.000 0.801 123 E CB -0.252 29.429 29.700 -0.031 0.000 0.746 123 E HN 0.655 nan 8.360 nan 0.000 0.450 124 Q N 0.246 120.016 119.800 -0.051 0.000 2.230 124 Q HA -0.097 4.243 4.340 -0.001 0.000 0.202 124 Q C 1.967 177.933 176.000 -0.055 0.000 0.963 124 Q CA 0.676 56.444 55.803 -0.057 0.000 0.866 124 Q CB -0.006 28.685 28.738 -0.078 0.000 0.931 124 Q HN 0.301 nan 8.270 nan 0.000 0.452 125 L N 0.151 121.341 121.223 -0.055 0.000 2.046 125 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 125 L C 2.330 179.192 176.870 -0.013 0.000 1.077 125 L CA 1.558 56.376 54.840 -0.036 0.000 0.747 125 L CB -0.466 41.582 42.059 -0.019 0.000 0.896 125 L HN 0.250 nan 8.230 nan 0.000 0.432 126 T N -1.085 113.461 114.554 -0.013 0.000 2.869 126 T HA -0.152 4.197 4.350 -0.001 0.000 0.270 126 T C 1.711 176.407 174.700 -0.008 0.000 1.082 126 T CA 1.569 63.666 62.100 -0.006 0.000 1.123 126 T CB -0.128 68.735 68.868 -0.008 0.000 0.856 126 T HN 0.310 nan 8.240 nan 0.000 0.499 127 S N -0.133 115.558 115.700 -0.015 0.000 2.575 127 S HA 0.410 4.879 4.470 -0.001 0.000 0.215 127 S C 1.602 176.194 174.600 -0.013 0.000 0.966 127 S CA 0.244 58.435 58.200 -0.015 0.000 0.911 127 S CB 0.346 63.533 63.200 -0.021 0.000 0.780 127 S HN 0.704 nan 8.310 nan 0.000 0.514 128 G N 0.948 109.743 108.800 -0.009 0.000 2.137 128 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.237 128 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.237 128 G C 0.105 174.999 174.900 -0.009 0.000 1.002 128 G CA -0.274 44.825 45.100 -0.002 0.000 0.702 128 G HN 0.893 nan 8.290 nan 0.000 0.515 129 G N -1.183 107.600 108.800 -0.028 0.000 2.638 129 G HA2 0.858 4.817 3.960 -0.001 0.000 0.302 129 G HA3 0.858 4.817 3.960 -0.001 0.000 0.302 129 G C -0.515 174.328 174.900 -0.094 0.000 1.365 129 G CA 0.099 45.171 45.100 -0.048 0.000 0.987 129 G HN 1.637 nan 8.290 nan 0.000 0.495 130 A N 1.401 124.148 122.820 -0.121 0.000 2.363 130 A HA 0.764 5.083 4.320 -0.001 0.000 0.296 130 A C -0.118 177.309 177.584 -0.261 0.000 1.237 130 A CA -0.504 51.375 52.037 -0.264 0.000 0.773 130 A CB 1.079 19.890 19.000 -0.314 0.000 1.153 130 A HN 0.676 nan 8.150 nan 0.000 0.473 131 S N 1.068 116.613 115.700 -0.257 0.000 2.449 131 S HA 0.553 5.023 4.470 -0.001 0.000 0.310 131 S C -0.312 174.157 174.600 -0.218 0.000 1.096 131 S CA -0.478 57.590 58.200 -0.220 0.000 1.095 131 S CB 1.504 64.608 63.200 -0.161 0.000 1.007 131 S HN 0.562 nan 8.310 nan 0.000 0.474 132 V N 4.209 123.987 119.914 -0.228 0.000 2.347 132 V HA 0.393 4.512 4.120 -0.001 0.000 0.280 132 V C -0.177 175.904 176.094 -0.022 0.000 1.021 132 V CA -0.660 61.591 62.300 -0.082 0.000 0.847 132 V CB 1.297 33.109 31.823 -0.018 0.000 0.990 132 V HN 0.673 nan 8.190 nan 0.000 0.444 133 V N 4.128 124.095 119.914 0.088 0.000 2.481 133 V HA 0.467 4.587 4.120 -0.001 0.000 0.286 133 V C 0.030 176.195 176.094 0.119 0.000 1.042 133 V CA -0.401 61.906 62.300 0.012 0.000 0.928 133 V CB 1.658 33.338 31.823 -0.237 0.000 0.986 133 V HN 0.998 nan 8.190 nan 0.000 0.462 134 c N 6.094 124.732 118.600 0.063 0.000 2.547 134 c HA 0.788 5.357 4.570 -0.001 0.000 0.313 134 c C -1.092 172.935 174.090 -0.106 0.000 1.191 134 c CA -0.623 55.701 56.329 -0.008 0.000 1.474 134 c CB 0.543 43.038 42.510 -0.027 0.000 2.081 134 c HN 0.676 nan 8.230 nan 0.000 0.476 135 F N 5.493 125.569 119.950 0.210 0.000 2.482 135 F HA 0.660 5.187 4.527 -0.001 0.000 0.331 135 F C 0.016 175.883 175.800 0.113 0.000 1.115 135 F CA -1.124 56.979 58.000 0.172 0.000 0.955 135 F CB 1.443 40.577 39.000 0.223 0.000 1.136 135 F HN 0.346 nan 8.300 nan 0.000 0.452 136 L N 4.824 126.244 121.223 0.328 0.000 2.366 136 L HA 0.491 4.830 4.340 -0.001 0.000 0.266 136 L C -0.776 176.321 176.870 0.377 0.000 1.010 136 L CA -0.553 54.426 54.840 0.231 0.000 0.879 136 L CB 0.611 42.716 42.059 0.077 0.000 1.228 136 L HN 0.495 nan 8.230 nan 0.000 0.439 137 N N 2.703 121.589 118.700 0.311 0.000 2.335 137 N HA 0.360 5.100 4.740 -0.001 0.000 0.304 137 N C -0.274 175.362 175.510 0.211 0.000 1.135 137 N CA -0.695 52.504 53.050 0.248 0.000 0.817 137 N CB 1.598 40.155 38.487 0.116 0.000 1.294 137 N HN 0.426 nan 8.380 nan 0.000 0.497 138 N N 0.439 119.174 118.700 0.058 0.000 2.681 138 N HA -0.193 4.547 4.740 -0.001 0.000 0.259 138 N C -1.136 174.429 175.510 0.092 0.000 1.066 138 N CA 0.715 53.769 53.050 0.006 0.000 0.717 138 N CB -1.297 37.212 38.487 0.037 0.000 0.885 138 N HN 0.442 nan 8.380 nan 0.000 0.547 139 F N -0.910 119.100 119.950 0.100 0.000 2.598 139 F HA 0.835 5.362 4.527 -0.001 0.000 0.327 139 F C -0.532 175.385 175.800 0.195 0.000 1.057 139 F CA -1.351 56.670 58.000 0.035 0.000 0.957 139 F CB 1.317 40.204 39.000 -0.188 0.000 1.278 139 F HN 0.060 nan 8.300 nan 0.000 0.484 140 Y N 1.834 122.307 120.300 0.288 0.000 2.474 140 Y HA 0.473 5.023 4.550 -0.001 0.000 0.326 140 Y C -2.990 173.183 175.900 0.455 0.000 1.160 140 Y CA -2.132 56.159 58.100 0.318 0.000 1.056 140 Y CB 2.493 41.084 38.460 0.219 0.000 1.330 140 Y HN 0.562 nan 8.280 nan 0.000 0.447 141 P HA 0.094 nan 4.420 nan 0.000 0.275 141 P C -0.102 177.154 177.300 -0.073 0.000 1.266 141 P CA -0.168 62.672 63.100 -0.432 0.000 0.793 141 P CB 1.332 32.840 31.700 -0.321 0.000 1.074 142 K N -0.273 119.839 120.400 -0.481 0.000 2.211 142 K HA -0.131 4.189 4.320 -0.001 0.000 0.204 142 K C -0.059 176.546 176.600 0.008 0.000 1.047 142 K CA 1.110 57.154 56.287 -0.405 0.000 0.935 142 K CB -0.336 31.461 32.500 -1.171 0.000 0.728 142 K HN 0.353 nan 8.250 nan 0.000 0.452 143 D N 1.180 121.548 120.400 -0.054 0.000 2.344 143 D HA 0.161 4.800 4.640 -0.001 0.000 0.253 143 D C -0.580 175.760 176.300 0.067 0.000 1.255 143 D CA 0.267 54.258 54.000 -0.015 0.000 0.894 143 D CB 0.373 41.139 40.800 -0.056 0.000 1.067 143 D HN 0.211 nan 8.370 nan 0.000 0.492 144 I N 2.285 122.859 120.570 0.007 0.000 3.264 144 I HA 0.451 4.620 4.170 -0.001 0.000 0.315 144 I C -1.156 174.953 176.117 -0.014 0.000 1.154 144 I CA -1.000 60.266 61.300 -0.056 0.000 0.962 144 I CB 2.284 39.975 38.000 -0.515 0.000 1.265 144 I HN 0.132 nan 8.210 nan 0.000 0.463 145 N N 2.152 120.834 118.700 -0.030 0.000 2.265 145 N HA 0.720 5.459 4.740 -0.001 0.000 0.300 145 N C -2.075 173.420 175.510 -0.026 0.000 1.148 145 N CA -0.392 52.662 53.050 0.007 0.000 0.772 145 N CB 2.280 40.771 38.487 0.007 0.000 1.434 145 N HN 0.303 nan 8.380 nan 0.000 0.481 146 V N 1.912 121.830 119.914 0.008 0.000 2.623 146 V HA 0.503 4.623 4.120 -0.001 0.000 0.304 146 V C -1.136 174.954 176.094 -0.006 0.000 1.054 146 V CA -0.778 61.499 62.300 -0.040 0.000 0.882 146 V CB 1.658 33.475 31.823 -0.011 0.000 1.002 146 V HN 0.827 nan 8.190 nan 0.000 0.424 147 K N 2.643 122.979 120.400 -0.106 0.000 2.468 147 K HA 0.663 4.983 4.320 -0.001 0.000 0.252 147 K C -1.984 174.513 176.600 -0.171 0.000 0.932 147 K CA -0.826 55.443 56.287 -0.031 0.000 0.794 147 K CB 2.200 34.692 32.500 -0.014 0.000 1.241 147 K HN 0.419 nan 8.250 nan 0.000 0.428 148 W N 2.076 123.361 121.300 -0.024 0.000 2.469 148 W HA 0.412 5.072 4.660 -0.001 0.000 0.320 148 W C -0.355 176.132 176.519 -0.053 0.000 1.086 148 W CA -0.524 56.802 57.345 -0.030 0.000 1.211 148 W CB 1.676 31.130 29.460 -0.010 0.000 1.298 148 W HN 0.361 nan 8.180 nan 0.000 0.525 149 K N 4.307 124.757 120.400 0.084 0.000 2.507 149 K HA 0.455 4.775 4.320 -0.001 0.000 0.253 149 K C -0.810 175.747 176.600 -0.071 0.000 0.969 149 K CA -0.596 55.684 56.287 -0.012 0.000 0.908 149 K CB 1.407 33.869 32.500 -0.064 0.000 1.127 149 K HN 0.362 nan 8.250 nan 0.000 0.437 150 I N 3.134 123.618 120.570 -0.144 0.000 2.304 150 I HA 0.043 4.212 4.170 -0.001 0.000 0.291 150 I C -0.262 175.597 176.117 -0.430 0.000 1.018 150 I CA -0.190 60.883 61.300 -0.379 0.000 1.260 150 I CB 0.892 38.627 38.000 -0.443 0.000 1.390 150 I HN 0.664 nan 8.210 nan 0.000 0.475 151 D N 5.748 125.901 120.400 -0.412 0.000 2.689 151 D HA -0.171 4.469 4.640 -0.001 0.000 0.237 151 D C 0.884 177.070 176.300 -0.189 0.000 1.148 151 D CA 1.642 55.477 54.000 -0.276 0.000 0.656 151 D CB -0.901 39.739 40.800 -0.267 0.000 1.050 151 D HN 1.096 nan 8.370 nan 0.000 0.426 152 G N -0.917 107.789 108.800 -0.158 0.000 2.333 152 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.296 152 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.296 152 G C 0.345 175.184 174.900 -0.103 0.000 1.059 152 G CA 0.864 45.898 45.100 -0.110 0.000 1.050 152 G HN 0.710 nan 8.290 nan 0.000 0.508 153 S N -1.484 114.149 115.700 -0.112 0.000 3.341 153 S HA 0.919 5.389 4.470 -0.001 0.000 0.326 153 S C 0.409 174.979 174.600 -0.051 0.000 1.178 153 S CA 0.534 58.681 58.200 -0.088 0.000 1.002 153 S CB 0.975 64.101 63.200 -0.123 0.000 1.385 153 S HN 1.853 nan 8.310 nan 0.000 0.710 154 A N 0.775 123.574 122.820 -0.036 0.000 2.282 154 A HA 0.759 5.079 4.320 -0.001 0.000 0.319 154 A C 0.530 178.135 177.584 0.035 0.000 1.121 154 A CA -0.542 51.497 52.037 0.004 0.000 0.836 154 A CB 0.546 19.548 19.000 0.003 0.000 1.146 154 A HN 0.822 nan 8.150 nan 0.000 0.494 155 R N -0.563 119.985 120.500 0.080 0.000 1.961 155 R HA 0.635 4.974 4.340 -0.001 0.000 0.114 155 R C 1.012 177.346 176.300 0.058 0.000 1.571 155 R CA 0.917 57.086 56.100 0.114 0.000 1.654 155 R CB -0.869 29.572 30.300 0.236 0.000 1.262 155 R HN 1.651 nan 8.270 nan 0.000 0.547 156 Q N -0.883 118.955 119.800 0.064 0.000 2.907 156 Q HA -0.143 4.197 4.340 -0.001 0.000 0.164 156 Q C -0.428 175.583 176.000 0.018 0.000 1.087 156 Q CA 1.694 57.523 55.803 0.043 0.000 1.124 156 Q CB -2.375 26.384 28.738 0.036 0.000 0.996 156 Q HN 0.759 nan 8.270 nan 0.000 1.040 157 N N -0.046 118.654 118.700 0.000 0.000 2.448 157 N HA 0.567 5.307 4.740 -0.001 0.000 0.279 157 N C 0.880 176.360 175.510 -0.049 0.000 1.025 157 N CA 0.955 53.996 53.050 -0.015 0.000 0.898 157 N CB 1.282 39.767 38.487 -0.003 0.000 1.303 157 N HN 1.497 nan 8.380 nan 0.000 0.495 158 G N 0.441 109.203 108.800 -0.063 0.000 2.159 158 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.227 158 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.227 158 G C -0.396 174.397 174.900 -0.178 0.000 0.986 158 G CA -0.193 44.844 45.100 -0.106 0.000 0.651 158 G HN 0.430 nan 8.290 nan 0.000 0.523 159 V N 1.814 121.637 119.914 -0.152 0.000 2.398 159 V HA 0.717 4.836 4.120 -0.001 0.000 0.286 159 V C 0.468 176.510 176.094 -0.087 0.000 1.026 159 V CA -0.616 61.572 62.300 -0.188 0.000 0.868 159 V CB 1.652 33.394 31.823 -0.136 0.000 0.982 159 V HN 0.302 nan 8.190 nan 0.000 0.443 160 L N 5.069 126.233 121.223 -0.098 0.000 2.365 160 L HA 0.661 5.000 4.340 -0.001 0.000 0.273 160 L C -0.378 176.438 176.870 -0.089 0.000 1.000 160 L CA -0.581 54.223 54.840 -0.060 0.000 0.819 160 L CB 2.168 44.195 42.059 -0.053 0.000 1.284 160 L HN 0.578 nan 8.230 nan 0.000 0.418 161 N N 0.827 119.440 118.700 -0.146 0.000 2.531 161 N HA 0.559 5.299 4.740 -0.001 0.000 0.290 161 N C -1.106 174.103 175.510 -0.502 0.000 1.257 161 N CA -0.518 52.301 53.050 -0.384 0.000 0.863 161 N CB 2.208 40.333 38.487 -0.603 0.000 1.320 161 N HN 0.439 nan 8.380 nan 0.000 0.538 162 S N 0.165 115.438 115.700 -0.712 0.000 2.599 162 S HA 0.335 4.804 4.470 -0.001 0.000 0.269 162 S C -1.720 172.706 174.600 -0.291 0.000 1.135 162 S CA -0.763 57.224 58.200 -0.354 0.000 1.027 162 S CB 0.182 63.334 63.200 -0.080 0.000 1.129 162 S HN 0.408 nan 8.310 nan 0.000 0.458 163 W N 3.027 124.414 121.300 0.146 0.000 2.359 163 W HA 0.461 5.120 4.660 -0.001 0.000 0.344 163 W C 0.893 177.501 176.519 0.148 0.000 1.170 163 W CA -0.702 56.752 57.345 0.182 0.000 1.296 163 W CB 1.384 30.956 29.460 0.187 0.000 1.197 163 W HN 0.692 nan 8.180 nan 0.000 0.618 164 T N -1.581 113.192 114.554 0.365 0.000 2.936 164 T HA 0.256 4.605 4.350 -0.001 0.000 0.282 164 T C -0.101 174.723 174.700 0.206 0.000 1.003 164 T CA -0.761 61.463 62.100 0.207 0.000 1.005 164 T CB 1.904 70.825 68.868 0.089 0.000 1.097 164 T HN 0.186 nan 8.240 nan 0.000 0.532 165 D N 0.839 121.291 120.400 0.087 0.000 2.358 165 D HA 0.119 4.759 4.640 -0.001 0.000 0.244 165 D C 0.278 176.454 176.300 -0.207 0.000 1.163 165 D CA -0.194 53.820 54.000 0.024 0.000 0.945 165 D CB 0.655 41.458 40.800 0.005 0.000 1.152 165 D HN 0.677 nan 8.370 nan 0.000 0.451 166 Q N 1.019 120.533 119.800 -0.476 0.000 2.330 166 Q HA -0.047 4.293 4.340 -0.001 0.000 0.279 166 Q C -0.270 175.500 176.000 -0.385 0.000 1.024 166 Q CA -0.200 55.082 55.803 -0.870 0.000 0.900 166 Q CB 0.674 28.922 28.738 -0.817 0.000 1.221 166 Q HN 0.266 nan 8.270 nan 0.000 0.396 167 D N 1.478 121.683 120.400 -0.324 0.000 2.400 167 D HA -0.049 4.591 4.640 -0.001 0.000 0.238 167 D C 0.051 176.274 176.300 -0.129 0.000 1.157 167 D CA 0.363 54.260 54.000 -0.173 0.000 0.889 167 D CB 1.380 42.098 40.800 -0.136 0.000 1.199 167 D HN 0.570 nan 8.370 nan 0.000 0.436 168 S N 1.124 116.775 115.700 -0.082 0.000 2.556 168 S HA 0.072 4.542 4.470 -0.001 0.000 0.216 168 S C 0.919 175.495 174.600 -0.040 0.000 0.970 168 S CA 0.072 58.241 58.200 -0.052 0.000 0.912 168 S CB 0.100 63.280 63.200 -0.032 0.000 0.790 168 S HN 0.251 nan 8.310 nan 0.000 0.504 169 K N 1.733 122.104 120.400 -0.047 0.000 2.440 169 K HA 0.258 4.578 4.320 -0.001 0.000 0.207 169 K C -0.891 175.685 176.600 -0.040 0.000 1.112 169 K CA 0.087 56.352 56.287 -0.036 0.000 1.036 169 K CB 0.876 33.358 32.500 -0.030 0.000 0.935 169 K HN 0.413 nan 8.250 nan 0.000 0.564 170 D N -1.027 119.341 120.400 -0.053 0.000 2.548 170 D HA 0.031 4.670 4.640 -0.001 0.000 0.214 170 D C -1.151 175.107 176.300 -0.070 0.000 1.345 170 D CA -0.367 53.602 54.000 -0.053 0.000 0.945 170 D CB 0.695 41.471 40.800 -0.041 0.000 1.499 170 D HN -0.160 nan 8.370 nan 0.000 0.579 171 S N 2.225 117.882 115.700 -0.071 0.000 3.716 171 S HA 0.338 4.807 4.470 -0.001 0.000 0.254 171 S C 0.334 174.934 174.600 0.000 0.000 1.209 171 S CA -0.064 58.098 58.200 -0.064 0.000 1.026 171 S CB -0.327 62.844 63.200 -0.048 0.000 1.625 171 S HN 0.595 nan 8.310 nan 0.000 0.500 172 T N 1.160 115.672 114.554 -0.070 0.000 2.901 172 T HA 0.674 5.024 4.350 -0.001 0.000 0.293 172 T C -1.418 173.131 174.700 -0.250 0.000 1.084 172 T CA -0.522 61.574 62.100 -0.006 0.000 1.008 172 T CB 0.776 69.630 68.868 -0.023 0.000 1.170 172 T HN 0.348 nan 8.240 nan 0.000 0.509 173 Y N 0.173 120.215 120.300 -0.430 0.000 2.630 173 Y HA 0.747 5.296 4.550 -0.001 0.000 0.337 173 Y C 0.361 175.662 175.900 -0.998 0.000 1.051 173 Y CA -0.711 57.011 58.100 -0.629 0.000 1.121 173 Y CB 2.394 40.444 38.460 -0.683 0.000 1.299 173 Y HN 0.553 nan 8.280 nan 0.000 0.498 174 S N 1.557 117.060 115.700 -0.327 0.000 2.541 174 S HA 0.607 5.076 4.470 -0.001 0.000 0.271 174 S C -1.383 173.451 174.600 0.390 0.000 1.133 174 S CA -0.856 57.373 58.200 0.048 0.000 0.876 174 S CB 1.909 65.128 63.200 0.032 0.000 1.105 174 S HN 0.598 nan 8.310 nan 0.000 0.470 175 M N 2.203 122.133 119.600 0.550 0.000 2.530 175 M HA 0.613 5.093 4.480 -0.001 0.000 0.307 175 M C -1.078 175.338 176.300 0.193 0.000 1.161 175 M CA -0.394 55.060 55.300 0.257 0.000 0.903 175 M CB 2.116 34.817 32.600 0.170 0.000 1.711 175 M HN 0.691 nan 8.290 nan 0.000 0.451 176 S N 1.699 117.446 115.700 0.079 0.000 2.536 176 S HA 0.746 5.215 4.470 -0.001 0.000 0.298 176 S C -1.347 173.279 174.600 0.043 0.000 1.083 176 S CA -0.436 57.898 58.200 0.224 0.000 0.995 176 S CB 1.885 65.263 63.200 0.296 0.000 1.058 176 S HN 0.738 nan 8.310 nan 0.000 0.488 177 S N 1.949 117.720 115.700 0.119 0.000 2.541 177 S HA 0.770 5.239 4.470 -0.001 0.000 0.280 177 S C -1.532 173.167 174.600 0.165 0.000 1.112 177 S CA -0.421 57.877 58.200 0.163 0.000 0.925 177 S CB 1.656 65.078 63.200 0.371 0.000 1.067 177 S HN 0.780 nan 8.310 nan 0.000 0.479 178 T N 4.336 118.869 114.554 -0.035 0.000 2.965 178 T HA 0.379 4.728 4.350 -0.001 0.000 0.306 178 T C -1.232 173.154 174.700 -0.523 0.000 0.991 178 T CA -0.441 61.522 62.100 -0.229 0.000 1.001 178 T CB 1.070 69.851 68.868 -0.145 0.000 0.984 178 T HN 0.508 nan 8.240 nan 0.000 0.446 179 L N 3.997 124.640 121.223 -0.966 0.000 2.260 179 L HA 0.635 4.974 4.340 -0.001 0.000 0.289 179 L C -0.277 176.315 176.870 -0.465 0.000 1.057 179 L CA 0.393 54.668 54.840 -0.943 0.000 0.811 179 L CB 0.343 41.513 42.059 -1.481 0.000 1.184 179 L HN 0.608 nan 8.230 nan 0.000 0.429 180 T N 6.195 120.572 114.554 -0.294 0.000 2.888 180 T HA 0.824 5.174 4.350 -0.001 0.000 0.284 180 T C -0.431 174.209 174.700 -0.100 0.000 1.017 180 T CA -0.445 61.548 62.100 -0.179 0.000 1.022 180 T CB 1.456 70.241 68.868 -0.139 0.000 1.013 180 T HN 0.548 nan 8.240 nan 0.000 0.465 181 L N 0.769 121.957 121.223 -0.058 0.000 2.765 181 L HA 0.536 4.875 4.340 -0.001 0.000 0.263 181 L C 0.015 176.893 176.870 0.013 0.000 1.068 181 L CA -1.419 53.427 54.840 0.010 0.000 0.903 181 L CB 2.111 44.228 42.059 0.096 0.000 1.512 181 L HN 0.711 nan 8.230 nan 0.000 0.404 182 T N -2.602 111.977 114.554 0.042 0.000 2.869 182 T HA 0.142 4.492 4.350 -0.001 0.000 0.295 182 T C 0.865 175.609 174.700 0.073 0.000 0.987 182 T CA -0.479 61.643 62.100 0.036 0.000 1.109 182 T CB 1.409 70.298 68.868 0.035 0.000 0.932 182 T HN 0.764 nan 8.240 nan 0.000 0.518 183 K N 1.806 122.239 120.400 0.055 0.000 2.163 183 K HA -0.311 4.009 4.320 -0.001 0.000 0.210 183 K C 1.365 178.048 176.600 0.139 0.000 1.048 183 K CA 2.276 58.624 56.287 0.102 0.000 0.928 183 K CB -0.389 32.147 32.500 0.060 0.000 0.716 183 K HN 0.737 nan 8.250 nan 0.000 0.459 184 D N 0.655 121.104 120.400 0.082 0.000 2.149 184 D HA -0.175 4.465 4.640 -0.001 0.000 0.198 184 D C 1.767 178.102 176.300 0.058 0.000 0.990 184 D CA 1.158 55.193 54.000 0.058 0.000 0.839 184 D CB 0.040 40.859 40.800 0.033 0.000 0.948 184 D HN 0.483 nan 8.370 nan 0.000 0.460 185 E N -1.377 118.879 120.200 0.094 0.000 2.299 185 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 185 E C 1.779 178.492 176.600 0.188 0.000 0.998 185 E CA -0.018 56.441 56.400 0.098 0.000 0.851 185 E CB -0.017 29.766 29.700 0.139 0.000 0.795 185 E HN 0.277 nan 8.360 nan 0.000 0.492 186 Y N 1.882 122.256 120.300 0.122 0.000 2.274 186 Y HA -0.123 4.426 4.550 -0.001 0.000 0.290 186 Y C 1.390 177.410 175.900 0.202 0.000 1.145 186 Y CA 1.701 59.919 58.100 0.196 0.000 1.203 186 Y CB 0.144 38.627 38.460 0.039 0.000 0.984 186 Y HN 0.035 nan 8.280 nan 0.000 0.533 187 E N -0.392 119.800 120.200 -0.012 0.000 2.502 187 E HA -0.026 4.323 4.350 -0.001 0.000 0.194 187 E C 1.647 178.162 176.600 -0.142 0.000 1.062 187 E CA 0.047 56.384 56.400 -0.105 0.000 0.867 187 E CB 0.038 29.729 29.700 -0.014 0.000 0.888 187 E HN 0.493 nan 8.360 nan 0.000 0.510 188 R N 0.318 120.683 120.500 -0.224 0.000 2.310 188 R HA 0.094 4.434 4.340 -0.001 0.000 0.202 188 R C 0.280 176.171 176.300 -0.683 0.000 0.933 188 R CA 0.422 56.260 56.100 -0.437 0.000 1.054 188 R CB 0.269 30.237 30.300 -0.553 0.000 0.985 188 R HN 0.149 nan 8.270 nan 0.000 0.489 189 H N -1.670 117.359 119.070 -0.069 0.000 2.946 189 H HA 0.304 4.860 4.556 -0.001 0.000 0.365 189 H C 0.065 175.315 175.328 -0.129 0.000 1.197 189 H CA -0.822 55.136 56.048 -0.150 0.000 1.131 189 H CB 1.451 31.029 29.762 -0.307 0.000 1.849 189 H HN -0.085 nan 8.280 nan 0.000 0.555 190 N N -0.209 118.478 118.700 -0.021 0.000 2.445 190 N HA -0.026 4.714 4.740 -0.001 0.000 0.204 190 N C 0.215 175.721 175.510 -0.007 0.000 1.098 190 N CA 0.202 53.258 53.050 0.008 0.000 0.859 190 N CB 1.112 39.603 38.487 0.005 0.000 1.249 190 N HN 0.413 nan 8.380 nan 0.000 0.462 191 S N 0.280 115.877 115.700 -0.171 0.000 2.475 191 S HA 0.478 4.947 4.470 -0.001 0.000 0.298 191 S C -1.311 173.014 174.600 -0.458 0.000 1.119 191 S CA -0.522 57.560 58.200 -0.196 0.000 1.085 191 S CB 0.738 63.847 63.200 -0.153 0.000 1.028 191 S HN 0.102 nan 8.310 nan 0.000 0.489 192 Y N 1.556 121.680 120.300 -0.292 0.000 2.329 192 Y HA 0.435 4.984 4.550 -0.001 0.000 0.328 192 Y C 0.040 175.769 175.900 -0.285 0.000 0.992 192 Y CA -0.604 57.336 58.100 -0.266 0.000 1.151 192 Y CB 2.431 40.662 38.460 -0.382 0.000 1.150 192 Y HN 0.747 nan 8.280 nan 0.000 0.450 193 T N 1.215 115.739 114.554 -0.050 0.000 2.812 193 T HA 0.274 4.624 4.350 -0.001 0.000 0.282 193 T C -0.927 173.578 174.700 -0.325 0.000 0.990 193 T CA -0.613 61.395 62.100 -0.154 0.000 0.960 193 T CB 1.135 69.917 68.868 -0.143 0.000 0.948 193 T HN 0.713 nan 8.240 nan 0.000 0.438 194 c N 3.926 122.223 118.600 -0.504 0.000 2.223 194 c HA 0.460 5.029 4.570 -0.001 0.000 0.324 194 c C 0.410 174.198 174.090 -0.503 0.000 1.196 194 c CA -0.508 55.288 56.329 -0.888 0.000 1.628 194 c CB -1.415 40.574 42.510 -0.869 0.000 2.229 194 c HN 1.011 nan 8.230 nan 0.000 0.486 195 E N 4.089 124.021 120.200 -0.448 0.000 2.055 195 E HA 0.573 4.922 4.350 -0.001 0.000 0.274 195 E C -0.262 176.208 176.600 -0.216 0.000 0.949 195 E CA -0.143 56.104 56.400 -0.256 0.000 0.775 195 E CB 1.001 30.594 29.700 -0.179 0.000 1.097 195 E HN 0.885 nan 8.360 nan 0.000 0.404 196 A N 3.599 126.315 122.820 -0.174 0.000 2.290 196 A HA 0.490 4.809 4.320 -0.001 0.000 0.310 196 A C -0.346 177.190 177.584 -0.080 0.000 1.202 196 A CA -0.484 51.473 52.037 -0.133 0.000 0.837 196 A CB 1.302 20.221 19.000 -0.135 0.000 1.139 196 A HN 0.529 nan 8.150 nan 0.000 0.509 197 T N 3.043 117.562 114.554 -0.059 0.000 2.833 197 T HA 0.415 4.765 4.350 -0.001 0.000 0.297 197 T C -0.253 174.460 174.700 0.022 0.000 1.015 197 T CA -0.198 61.889 62.100 -0.021 0.000 0.963 197 T CB 0.149 69.002 68.868 -0.026 0.000 0.955 197 T HN 0.794 nan 8.240 nan 0.000 0.449 198 H N 2.215 121.234 119.070 -0.085 0.000 3.117 198 H HA 0.512 5.068 4.556 -0.001 0.000 0.288 198 H C 0.131 175.435 175.328 -0.040 0.000 1.604 198 H CA -0.904 55.094 56.048 -0.084 0.000 1.488 198 H CB 1.524 31.232 29.762 -0.089 0.000 1.813 198 H HN 0.429 nan 8.280 nan 0.000 0.817 199 K N 0.610 120.556 120.400 -0.756 0.000 2.537 199 K HA 0.100 4.420 4.320 -0.001 0.000 0.206 199 K C 0.266 176.672 176.600 -0.323 0.000 1.041 199 K CA 0.278 56.301 56.287 -0.441 0.000 1.090 199 K CB 0.290 32.562 32.500 -0.379 0.000 0.833 199 K HN 0.616 nan 8.250 nan 0.000 0.493 200 T N -3.394 111.042 114.554 -0.196 0.000 3.023 200 T HA 0.137 4.487 4.350 -0.001 0.000 0.253 200 T C 0.429 175.156 174.700 0.045 0.000 1.038 200 T CA -0.370 61.745 62.100 0.026 0.000 0.962 200 T CB 0.545 69.559 68.868 0.243 0.000 1.018 200 T HN -0.015 nan 8.240 nan 0.000 0.521 201 S N 1.280 116.996 115.700 0.026 0.000 2.733 201 S HA 0.393 4.862 4.470 -0.001 0.000 0.294 201 S C 0.742 175.340 174.600 -0.004 0.000 1.149 201 S CA -0.564 57.648 58.200 0.021 0.000 1.034 201 S CB 1.248 64.472 63.200 0.039 0.000 1.015 201 S HN 0.323 nan 8.310 nan 0.000 0.486 202 T N 1.708 116.257 114.554 -0.008 0.000 3.228 202 T HA 0.082 4.431 4.350 -0.001 0.000 0.261 202 T C 0.597 175.288 174.700 -0.014 0.000 1.171 202 T CA 0.422 62.513 62.100 -0.015 0.000 1.056 202 T CB -0.689 68.172 68.868 -0.013 0.000 0.938 202 T HN 0.722 nan 8.240 nan 0.000 0.539 203 S N 0.150 115.844 115.700 -0.010 0.000 2.619 203 S HA 0.547 5.017 4.470 -0.001 0.000 0.280 203 S C -3.428 171.165 174.600 -0.012 0.000 1.150 203 S CA -1.940 56.252 58.200 -0.013 0.000 0.978 203 S CB 1.923 65.116 63.200 -0.012 0.000 1.041 203 S HN -0.126 nan 8.310 nan 0.000 0.485 204 P HA 0.123 nan 4.420 nan 0.000 0.262 204 P C -0.264 177.017 177.300 -0.033 0.000 1.182 204 P CA -0.203 62.879 63.100 -0.030 0.000 0.761 204 P CB 0.051 31.723 31.700 -0.047 0.000 0.795 205 I N 5.202 125.755 120.570 -0.029 0.000 2.471 205 I HA 0.176 4.345 4.170 -0.001 0.000 0.286 205 I C -0.616 175.464 176.117 -0.061 0.000 1.079 205 I CA -0.424 60.858 61.300 -0.030 0.000 1.398 205 I CB 0.444 38.437 38.000 -0.012 0.000 1.403 205 I HN 0.089 nan 8.210 nan 0.000 0.530 206 V N 8.475 128.352 119.914 -0.061 0.000 2.680 206 V HA 0.676 4.795 4.120 -0.001 0.000 0.309 206 V C -0.796 175.250 176.094 -0.081 0.000 1.052 206 V CA -0.548 61.700 62.300 -0.088 0.000 0.908 206 V CB 1.659 33.433 31.823 -0.081 0.000 1.001 206 V HN 0.776 nan 8.190 nan 0.000 0.431 207 K N 3.791 124.124 120.400 -0.112 0.000 2.469 207 K HA 0.798 5.117 4.320 -0.001 0.000 0.254 207 K C -1.144 175.396 176.600 -0.100 0.000 0.939 207 K CA -0.447 55.788 56.287 -0.086 0.000 0.812 207 K CB 2.180 34.626 32.500 -0.090 0.000 1.301 207 K HN 1.016 nan 8.250 nan 0.000 0.433 208 S N 0.337 116.016 115.700 -0.034 0.000 2.627 208 S HA 0.759 5.228 4.470 -0.001 0.000 0.268 208 S C -1.296 173.350 174.600 0.076 0.000 1.130 208 S CA -1.087 57.078 58.200 -0.059 0.000 0.819 208 S CB 0.905 64.038 63.200 -0.112 0.000 1.100 208 S HN 0.546 nan 8.310 nan 0.000 0.465 209 F N -0.705 119.292 119.950 0.078 0.000 2.686 209 F HA 0.892 5.418 4.527 -0.001 0.000 0.311 209 F C -1.197 174.688 175.800 0.141 0.000 1.128 209 F CA -0.968 57.081 58.000 0.082 0.000 0.946 209 F CB 0.501 39.542 39.000 0.068 0.000 1.336 209 F HN 0.597 nan 8.300 nan 0.000 0.457 210 N N 0.131 119.053 118.700 0.369 0.000 2.525 210 N HA 0.558 5.297 4.740 -0.001 0.000 0.288 210 N C 0.179 175.916 175.510 0.378 0.000 1.242 210 N CA -0.958 52.250 53.050 0.264 0.000 0.905 210 N CB 1.714 40.280 38.487 0.130 0.000 1.258 210 N HN 0.649 nan 8.380 nan 0.000 0.551 211 R N -0.165 120.484 120.500 0.248 0.000 2.156 211 R HA 0.197 4.536 4.340 -0.001 0.000 0.207 211 R C 1.149 177.523 176.300 0.122 0.000 1.040 211 R CA 0.455 56.676 56.100 0.202 0.000 1.013 211 R CB 0.007 30.366 30.300 0.097 0.000 0.931 211 R HN 0.563 nan 8.270 nan 0.000 0.465 212 N N 1.262 120.014 118.700 0.088 0.000 2.416 212 N HA -0.127 4.612 4.740 -0.001 0.000 0.177 212 N C 1.324 176.871 175.510 0.062 0.000 1.036 212 N CA 0.412 53.498 53.050 0.060 0.000 0.901 212 N CB 0.331 38.842 38.487 0.040 0.000 0.976 212 N HN 0.331 nan 8.380 nan 0.000 0.444 213 E N -0.562 119.687 120.200 0.081 0.000 2.265 213 E HA -0.097 4.252 4.350 -0.001 0.000 0.196 213 E C 0.643 177.278 176.600 0.060 0.000 0.996 213 E CA 0.490 56.933 56.400 0.072 0.000 0.832 213 E CB 0.049 29.806 29.700 0.095 0.000 0.756 213 E HN 0.140 nan 8.360 nan 0.000 0.491 214 C N 0.000 119.341 119.300 0.068 0.000 2.653 214 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 214 C CA 0.000 59.043 59.018 0.042 0.000 1.963 214 C CB 0.000 27.753 27.740 0.022 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568