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 3o41_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IFcRASYNGI SYMHWFQQKP GQPPKLLIYA DATA SEQUENCE ASNPESGIPA RFTGSGSGTD FTLNIHPVEE EDAATYYcQQ IIEDPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL 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 0.000 176.320 176.300 0.033 0.000 2.045 1 D CA 0.000 54.010 54.000 0.017 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 I N 0.849 121.445 120.570 0.043 0.000 2.556 2 I HA 0.218 4.366 4.170 -0.037 0.000 0.284 2 I C 0.073 176.225 176.117 0.058 0.000 1.114 2 I CA -0.409 60.924 61.300 0.054 0.000 1.418 2 I CB 0.640 38.678 38.000 0.064 0.000 1.394 2 I HN -0.013 nan 8.210 nan 0.000 0.552 3 V N 7.718 127.669 119.914 0.062 0.000 2.398 3 V HA 0.375 4.473 4.120 -0.037 0.000 0.286 3 V C 0.141 176.283 176.094 0.079 0.000 1.026 3 V CA -0.604 61.737 62.300 0.069 0.000 0.868 3 V CB 1.557 33.418 31.823 0.064 0.000 0.982 3 V HN 0.455 nan 8.190 nan 0.000 0.443 4 L N 4.297 125.573 121.223 0.088 0.000 2.295 4 L HA 0.596 4.914 4.340 -0.037 0.000 0.285 4 L C 0.010 176.951 176.870 0.118 0.000 1.035 4 L CA -0.186 54.711 54.840 0.095 0.000 0.806 4 L CB 1.739 43.839 42.059 0.070 0.000 1.214 4 L HN 0.555 nan 8.230 nan 0.000 0.426 5 T N 2.645 117.275 114.554 0.127 0.000 2.815 5 T HA 0.342 4.669 4.350 -0.037 0.000 0.289 5 T C -0.278 174.525 174.700 0.172 0.000 1.000 5 T CA -0.580 61.601 62.100 0.134 0.000 0.958 5 T CB 1.427 70.360 68.868 0.109 0.000 0.944 5 T HN 0.484 nan 8.240 nan 0.000 0.442 6 Q N 1.789 121.701 119.800 0.187 0.000 2.227 6 Q HA 0.699 5.017 4.340 -0.037 0.000 0.245 6 Q C -0.313 175.817 176.000 0.217 0.000 0.926 6 Q CA -0.809 55.137 55.803 0.238 0.000 0.895 6 Q CB 1.450 30.334 28.738 0.244 0.000 1.230 6 Q HN 0.769 nan 8.270 nan 0.000 0.450 7 S N 0.596 116.461 115.700 0.274 0.000 2.546 7 S HA 0.642 5.090 4.470 -0.037 0.000 0.272 7 S C -2.872 171.903 174.600 0.291 0.000 1.140 7 S CA -1.512 56.837 58.200 0.249 0.000 0.920 7 S CB 1.808 65.145 63.200 0.228 0.000 1.083 7 S HN 0.267 nan 8.310 nan 0.000 0.476 8 P HA 0.493 nan 4.420 nan 0.000 0.279 8 P C 0.713 178.083 177.300 0.118 0.000 1.276 8 P CA -0.619 62.565 63.100 0.141 0.000 0.801 8 P CB 0.460 32.224 31.700 0.108 0.000 1.127 9 A N -0.435 122.442 122.820 0.094 0.000 2.014 9 A HA 0.087 4.385 4.320 -0.037 0.000 0.218 9 A C 1.077 178.702 177.584 0.069 0.000 1.163 9 A CA 1.637 53.721 52.037 0.079 0.000 0.652 9 A CB -0.677 18.363 19.000 0.066 0.000 0.808 9 A HN 0.556 nan 8.150 nan 0.000 0.449 10 S N -1.921 113.819 115.700 0.067 0.000 2.537 10 S HA 0.630 5.077 4.470 -0.037 0.000 0.270 10 S C -1.669 172.968 174.600 0.062 0.000 1.142 10 S CA -0.529 57.708 58.200 0.063 0.000 0.870 10 S CB 1.359 64.589 63.200 0.050 0.000 1.112 10 S HN 0.810 nan 8.310 nan 0.000 0.466 11 L N 2.909 124.172 121.223 0.065 0.000 2.505 11 L HA 0.911 5.229 4.340 -0.037 0.000 0.259 11 L C -1.167 175.743 176.870 0.066 0.000 0.952 11 L CA -0.047 54.826 54.840 0.055 0.000 0.840 11 L CB 1.847 43.927 42.059 0.034 0.000 1.358 11 L HN 0.991 nan 8.230 nan 0.000 0.409 12 A N 4.074 126.931 122.820 0.062 0.000 2.330 12 A HA 0.851 5.149 4.320 -0.037 0.000 0.313 12 A C -1.608 176.011 177.584 0.059 0.000 1.124 12 A CA -0.506 51.580 52.037 0.081 0.000 0.774 12 A CB 1.521 20.582 19.000 0.102 0.000 1.198 12 A HN 0.529 nan 8.150 nan 0.000 0.465 13 V N 1.976 121.920 119.914 0.051 0.000 2.588 13 V HA 0.412 4.509 4.120 -0.037 0.000 0.304 13 V C 0.387 176.490 176.094 0.016 0.000 1.042 13 V CA -0.644 61.669 62.300 0.022 0.000 0.877 13 V CB 2.092 33.910 31.823 -0.008 0.000 0.996 13 V HN 0.936 nan 8.190 nan 0.000 0.425 14 S N 4.261 119.966 115.700 0.008 0.000 2.572 14 S HA 0.427 4.874 4.470 -0.037 0.000 0.279 14 S C 0.111 174.691 174.600 -0.034 0.000 1.341 14 S CA -0.479 57.716 58.200 -0.010 0.000 1.043 14 S CB 0.377 63.574 63.200 -0.004 0.000 0.887 14 S HN 0.516 nan 8.310 nan 0.000 0.516 15 L N 2.108 123.299 121.223 -0.054 0.000 2.593 15 L HA 0.125 4.442 4.340 -0.037 0.000 0.287 15 L C 1.633 178.458 176.870 -0.074 0.000 1.243 15 L CA 0.791 55.589 54.840 -0.070 0.000 0.890 15 L CB -0.454 41.560 42.059 -0.076 0.000 1.134 15 L HN 1.082 nan 8.230 nan 0.000 0.502 16 G N 1.176 109.911 108.800 -0.108 0.000 2.184 16 G HA2 -0.217 3.720 3.960 -0.037 0.000 0.264 16 G HA3 -0.217 3.720 3.960 -0.037 0.000 0.264 16 G C 0.385 175.208 174.900 -0.127 0.000 0.975 16 G CA -0.063 44.952 45.100 -0.143 0.000 0.642 16 G HN 0.544 nan 8.290 nan 0.000 0.536 17 Q N -0.564 119.201 119.800 -0.058 0.000 2.239 17 Q HA 0.586 4.904 4.340 -0.037 0.000 0.193 17 Q C 0.504 176.558 176.000 0.091 0.000 1.004 17 Q CA -0.740 55.086 55.803 0.037 0.000 1.040 17 Q CB 0.737 29.486 28.738 0.018 0.000 1.149 17 Q HN 0.487 nan 8.270 nan 0.000 0.535 18 R N -0.257 120.313 120.500 0.116 0.000 2.346 18 R HA 0.637 4.955 4.340 -0.037 0.000 0.311 18 R C -1.305 174.960 176.300 -0.058 0.000 0.983 18 R CA -0.220 55.916 56.100 0.059 0.000 0.880 18 R CB 0.974 31.251 30.300 -0.039 0.000 1.100 18 R HN 0.611 nan 8.270 nan 0.000 0.453 19 A N 3.032 125.779 122.820 -0.123 0.000 2.304 19 A HA 0.516 4.813 4.320 -0.037 0.000 0.323 19 A C -0.931 176.500 177.584 -0.255 0.000 1.195 19 A CA -0.511 51.422 52.037 -0.174 0.000 0.826 19 A CB 1.668 20.549 19.000 -0.198 0.000 1.184 19 A HN 0.708 nan 8.150 nan 0.000 0.496 20 T N 3.084 117.472 114.554 -0.276 0.000 2.840 20 T HA 0.561 4.889 4.350 -0.037 0.000 0.287 20 T C -0.607 173.779 174.700 -0.524 0.000 0.991 20 T CA 0.037 61.886 62.100 -0.419 0.000 0.964 20 T CB 0.447 69.075 68.868 -0.401 0.000 0.954 20 T HN 0.471 nan 8.240 nan 0.000 0.438 21 I N 3.496 123.710 120.570 -0.592 0.000 2.436 21 I HA 0.506 4.654 4.170 -0.037 0.000 0.289 21 I C -0.954 174.951 176.117 -0.354 0.000 1.010 21 I CA -0.895 60.158 61.300 -0.412 0.000 1.098 21 I CB 1.567 39.405 38.000 -0.271 0.000 1.266 21 I HN 0.477 nan 8.210 nan 0.000 0.434 22 F N 4.685 124.735 119.950 0.167 0.000 2.432 22 F HA 0.542 5.046 4.527 -0.038 0.000 0.329 22 F C 0.244 176.287 175.800 0.405 0.000 1.076 22 F CA -0.745 57.413 58.000 0.264 0.000 1.018 22 F CB 1.471 40.565 39.000 0.158 0.000 1.201 22 F HN 0.344 nan 8.300 nan 0.000 0.489 23 c N 4.016 123.006 118.600 0.650 0.000 2.446 23 c HA 0.667 5.214 4.570 -0.037 0.000 0.329 23 c C -0.664 173.648 174.090 0.370 0.000 1.166 23 c CA -0.725 55.859 56.329 0.425 0.000 1.341 23 c CB 0.625 43.255 42.510 0.200 0.000 1.970 23 c HN 0.970 nan 8.230 nan 0.000 0.452 24 R N 4.512 125.165 120.500 0.254 0.000 2.387 24 R HA 0.759 5.077 4.340 -0.037 0.000 0.314 24 R C -0.474 175.928 176.300 0.171 0.000 0.958 24 R CA -0.122 56.098 56.100 0.199 0.000 0.846 24 R CB 1.442 31.817 30.300 0.125 0.000 1.147 24 R HN 0.899 nan 8.270 nan 0.000 0.447 25 A N 2.249 125.183 122.820 0.189 0.000 2.312 25 A HA 0.272 4.570 4.320 -0.037 0.000 0.328 25 A C 0.813 178.463 177.584 0.110 0.000 1.158 25 A CA -0.463 51.662 52.037 0.148 0.000 0.821 25 A CB 1.260 20.369 19.000 0.181 0.000 1.170 25 A HN 0.957 nan 8.150 nan 0.000 0.490 26 S N 0.419 116.171 115.700 0.087 0.000 2.547 26 S HA 0.038 4.486 4.470 -0.037 0.000 0.235 26 S C -0.043 174.597 174.600 0.066 0.000 0.980 26 S CA 1.080 59.321 58.200 0.068 0.000 0.941 26 S CB -0.441 62.794 63.200 0.058 0.000 0.763 26 S HN 1.133 nan 8.310 nan 0.000 0.532 27 Y N 0.900 121.339 120.300 0.233 0.000 2.474 27 Y HA 0.393 4.946 4.550 0.004 0.000 0.326 27 Y C -0.239 175.750 175.900 0.148 0.000 1.160 27 Y CA -1.062 57.148 58.100 0.183 0.000 1.056 27 Y CB 0.579 39.150 38.460 0.185 0.000 1.330 27 Y HN 0.096 nan 8.280 nan 0.000 0.447 28 N N 3.658 121.816 118.700 -0.903 0.000 2.740 28 N HA -0.158 4.559 4.740 -0.037 0.000 0.248 28 N C 0.708 176.054 175.510 -0.273 0.000 1.062 28 N CA 2.428 55.050 53.050 -0.713 0.000 0.704 28 N CB -1.177 36.780 38.487 -0.883 0.000 0.968 28 N HN 1.900 nan 8.380 nan 0.000 0.547 29 G N -1.637 107.061 108.800 -0.170 0.000 2.162 29 G HA2 -0.289 3.649 3.960 -0.037 0.000 0.260 29 G HA3 -0.289 3.649 3.960 -0.037 0.000 0.260 29 G C 0.144 174.986 174.900 -0.097 0.000 0.976 29 G CA 0.487 45.526 45.100 -0.100 0.000 0.655 29 G HN 0.563 nan 8.290 nan 0.000 0.533 30 I N 1.278 121.774 120.570 -0.123 0.000 2.433 30 I HA 0.434 4.582 4.170 -0.037 0.000 0.292 30 I C 0.147 176.048 176.117 -0.359 0.000 1.001 30 I CA -0.715 60.436 61.300 -0.250 0.000 1.119 30 I CB 2.050 39.863 38.000 -0.310 0.000 1.289 30 I HN 0.028 nan 8.210 nan 0.000 0.438 31 S N 4.564 120.047 115.700 -0.360 0.000 2.525 31 S HA 0.365 4.812 4.470 -0.037 0.000 0.278 31 S C -0.401 173.817 174.600 -0.637 0.000 1.234 31 S CA -0.302 57.719 58.200 -0.299 0.000 1.058 31 S CB 0.558 63.709 63.200 -0.082 0.000 0.983 31 S HN 0.379 nan 8.310 nan 0.000 0.495 32 Y N 1.639 121.843 120.300 -0.161 0.000 2.833 32 Y HA 0.381 4.919 4.550 -0.021 0.000 0.339 32 Y C 0.062 175.718 175.900 -0.407 0.000 1.032 32 Y CA -0.616 57.354 58.100 -0.217 0.000 1.450 32 Y CB -0.083 38.334 38.460 -0.071 0.000 1.296 32 Y HN 0.525 nan 8.280 nan 0.000 0.535 33 M N 0.683 119.903 119.600 -0.632 0.000 2.404 33 M HA 0.495 4.952 4.480 -0.037 0.000 0.338 33 M C -1.451 174.275 176.300 -0.957 0.000 1.150 33 M CA -0.131 54.703 55.300 -0.776 0.000 1.016 33 M CB 0.969 32.835 32.600 -1.224 0.000 1.672 33 M HN 0.094 nan 8.290 nan 0.000 0.448 34 H N 2.313 121.132 119.070 -0.419 0.000 2.851 34 H HA 0.389 4.921 4.556 -0.040 0.000 0.372 34 H C -1.856 173.197 175.328 -0.457 0.000 1.158 34 H CA -0.376 55.463 56.048 -0.349 0.000 1.159 34 H CB 1.194 30.795 29.762 -0.269 0.000 1.757 34 H HN 0.823 nan 8.280 nan 0.000 0.546 35 W N 1.690 122.896 121.300 -0.157 0.000 2.573 35 W HA 0.487 5.127 4.660 -0.033 0.000 0.326 35 W C -0.818 175.549 176.519 -0.253 0.000 1.049 35 W CA -0.476 56.840 57.345 -0.050 0.000 1.220 35 W CB 1.083 30.554 29.460 0.019 0.000 1.373 35 W HN 0.310 nan 8.180 nan 0.000 0.507 36 F N 1.405 121.655 119.950 0.499 0.000 2.563 36 F HA 0.365 4.868 4.527 -0.040 0.000 0.316 36 F C 0.036 176.034 175.800 0.330 0.000 1.076 36 F CA -1.229 56.980 58.000 0.349 0.000 0.921 36 F CB 2.045 41.238 39.000 0.321 0.000 1.209 36 F HN 0.161 nan 8.300 nan 0.000 0.462 37 Q N 2.685 122.674 119.800 0.314 0.000 2.316 37 Q HA 0.389 4.707 4.340 -0.037 0.000 0.264 37 Q C -1.459 174.553 176.000 0.019 0.000 0.987 37 Q CA -0.723 55.066 55.803 -0.023 0.000 0.852 37 Q CB 1.955 30.636 28.738 -0.096 0.000 1.287 37 Q HN 0.773 nan 8.270 nan 0.000 0.448 38 Q N 3.662 123.429 119.800 -0.054 0.000 2.327 38 Q HA 0.365 4.683 4.340 -0.037 0.000 0.270 38 Q C -1.468 174.505 176.000 -0.045 0.000 1.022 38 Q CA -0.537 55.276 55.803 0.017 0.000 0.773 38 Q CB 1.427 30.249 28.738 0.141 0.000 1.251 38 Q HN 0.511 nan 8.270 nan 0.000 0.457 39 K N 3.952 124.334 120.400 -0.029 0.000 2.098 39 K HA 0.477 4.775 4.320 -0.037 0.000 0.258 39 K C -2.404 174.195 176.600 -0.002 0.000 0.973 39 K CA -2.032 54.241 56.287 -0.022 0.000 0.898 39 K CB 0.986 33.477 32.500 -0.016 0.000 1.057 39 K HN 0.457 nan 8.250 nan 0.000 0.447 40 P HA -0.106 nan 4.420 nan 0.000 0.261 40 P C 0.589 177.894 177.300 0.007 0.000 1.173 40 P CA 0.903 64.012 63.100 0.016 0.000 0.760 40 P CB 0.319 32.033 31.700 0.024 0.000 0.783 41 G N 1.711 110.515 108.800 0.006 0.000 2.184 41 G HA2 -0.247 3.691 3.960 -0.037 0.000 0.264 41 G HA3 -0.247 3.691 3.960 -0.037 0.000 0.264 41 G C 0.020 174.916 174.900 -0.008 0.000 0.975 41 G CA 0.014 45.114 45.100 -0.001 0.000 0.642 41 G HN 0.616 nan 8.290 nan 0.000 0.536 42 Q N -0.100 119.694 119.800 -0.009 0.000 2.416 42 Q HA 0.582 4.899 4.340 -0.037 0.000 0.279 42 Q C -2.607 173.379 176.000 -0.023 0.000 1.101 42 Q CA -2.112 53.684 55.803 -0.012 0.000 0.830 42 Q CB 2.249 30.983 28.738 -0.006 0.000 1.402 42 Q HN 0.184 nan 8.270 nan 0.000 0.445 43 P HA 0.219 nan 4.420 nan 0.000 0.274 43 P C -2.563 174.719 177.300 -0.029 0.000 1.246 43 P CA -1.424 61.646 63.100 -0.049 0.000 0.795 43 P CB -0.395 31.282 31.700 -0.038 0.000 1.006 44 P HA 0.120 nan 4.420 nan 0.000 0.267 44 P C -0.519 176.872 177.300 0.152 0.000 1.200 44 P CA 0.185 63.298 63.100 0.022 0.000 0.772 44 P CB 0.340 31.926 31.700 -0.189 0.000 0.855 45 K N 2.868 123.423 120.400 0.258 0.000 2.345 45 K HA 0.378 4.676 4.320 -0.037 0.000 0.255 45 K C -0.972 175.805 176.600 0.296 0.000 0.934 45 K CA -1.014 55.411 56.287 0.230 0.000 0.801 45 K CB 0.899 33.452 32.500 0.089 0.000 1.137 45 K HN 0.228 nan 8.250 nan 0.000 0.424 46 L N 5.726 127.079 121.223 0.217 0.000 2.462 46 L HA 0.088 4.405 4.340 -0.037 0.000 0.272 46 L C 0.088 176.906 176.870 -0.087 0.000 1.166 46 L CA 0.613 55.394 54.840 -0.099 0.000 0.880 46 L CB 0.335 42.348 42.059 -0.076 0.000 1.142 46 L HN 0.894 nan 8.230 nan 0.000 0.473 47 L N 5.250 126.394 121.223 -0.131 0.000 2.349 47 L HA 0.334 4.651 4.340 -0.037 0.000 0.200 47 L C 0.163 177.011 176.870 -0.037 0.000 1.064 47 L CA 0.229 54.998 54.840 -0.118 0.000 0.821 47 L CB 0.140 42.114 42.059 -0.143 0.000 1.027 47 L HN 0.463 nan 8.230 nan 0.000 0.476 48 I N -0.435 120.146 120.570 0.019 0.000 2.569 48 I HA 0.219 4.367 4.170 -0.037 0.000 0.290 48 I C -1.316 174.856 176.117 0.092 0.000 1.088 48 I CA -0.865 60.460 61.300 0.041 0.000 1.047 48 I CB 2.150 40.216 38.000 0.110 0.000 1.237 48 I HN -0.033 nan 8.210 nan 0.000 0.421 49 Y N 3.933 124.263 120.300 0.050 0.000 2.446 49 Y HA 0.763 5.290 4.550 -0.039 0.000 0.338 49 Y C 0.648 176.508 175.900 -0.066 0.000 1.055 49 Y CA -1.194 56.991 58.100 0.142 0.000 1.101 49 Y CB 1.492 40.054 38.460 0.171 0.000 1.221 49 Y HN 0.760 nan 8.280 nan 0.000 0.460 50 A N 1.881 124.585 122.820 -0.194 0.000 2.560 50 A HA 0.024 4.321 4.320 -0.037 0.000 0.299 50 A C 1.546 178.979 177.584 -0.252 0.000 1.484 50 A CA 1.714 53.561 52.037 -0.316 0.000 0.749 50 A CB -2.161 16.776 19.000 -0.106 0.000 1.072 50 A HN 2.769 nan 8.150 nan 0.000 0.426 51 A N -2.620 120.054 122.820 -0.243 0.000 3.275 51 A HA -0.202 4.095 4.320 -0.037 0.000 0.241 51 A C 2.156 179.782 177.584 0.070 0.000 0.607 51 A CA 2.687 54.711 52.037 -0.020 0.000 1.181 51 A CB -2.240 16.833 19.000 0.122 0.000 1.304 51 A HN 2.548 nan 8.150 nan 0.000 0.682 52 S N -1.428 114.237 115.700 -0.058 0.000 2.817 52 S HA 0.284 4.731 4.470 -0.037 0.000 0.262 52 S C -0.160 174.338 174.600 -0.170 0.000 1.051 52 S CA 0.235 58.396 58.200 -0.065 0.000 1.185 52 S CB -0.089 63.088 63.200 -0.039 0.000 1.152 52 S HN 0.630 nan 8.310 nan 0.000 0.653 53 N N 3.773 122.258 118.700 -0.358 0.000 2.437 53 N HA 0.379 5.097 4.740 -0.037 0.000 0.259 53 N C -3.210 171.997 175.510 -0.504 0.000 0.983 53 N CA -1.200 51.512 53.050 -0.564 0.000 0.937 53 N CB 1.314 39.099 38.487 -1.170 0.000 1.122 53 N HN 0.181 nan 8.380 nan 0.000 0.499 54 P HA 0.025 nan 4.420 nan 0.000 0.271 54 P C 0.054 177.366 177.300 0.020 0.000 1.226 54 P CA -0.052 63.005 63.100 -0.073 0.000 0.765 54 P CB 0.531 32.224 31.700 -0.011 0.000 0.835 55 E N 3.348 123.613 120.200 0.107 0.000 2.414 55 E HA 0.092 4.420 4.350 -0.037 0.000 0.263 55 E C -0.308 176.361 176.600 0.114 0.000 1.000 55 E CA -0.031 56.492 56.400 0.204 0.000 0.914 55 E CB 0.114 29.895 29.700 0.134 0.000 0.948 55 E HN 0.417 nan 8.360 nan 0.000 0.444 56 S N 3.129 118.899 115.700 0.118 0.000 2.558 56 S HA 0.345 4.792 4.470 -0.037 0.000 0.293 56 S C 1.263 175.891 174.600 0.048 0.000 1.292 56 S CA -0.077 58.167 58.200 0.072 0.000 1.063 56 S CB 0.689 63.925 63.200 0.059 0.000 0.831 56 S HN 1.273 nan 8.310 nan 0.000 0.499 57 G N 1.905 110.730 108.800 0.041 0.000 2.234 57 G HA2 -0.222 3.716 3.960 -0.037 0.000 0.235 57 G HA3 -0.222 3.716 3.960 -0.037 0.000 0.235 57 G C 0.088 175.010 174.900 0.037 0.000 0.997 57 G CA -0.044 45.077 45.100 0.034 0.000 0.623 57 G HN 0.705 nan 8.290 nan 0.000 0.514 58 I N 2.904 123.496 120.570 0.036 0.000 2.556 58 I HA 0.255 4.403 4.170 -0.037 0.000 0.284 58 I C -1.353 174.829 176.117 0.108 0.000 1.114 58 I CA -2.443 58.878 61.300 0.035 0.000 1.418 58 I CB 0.085 38.079 38.000 -0.010 0.000 1.394 58 I HN -0.051 nan 8.210 nan 0.000 0.552 59 P HA 0.032 nan 4.420 nan 0.000 0.266 59 P C 0.530 177.954 177.300 0.208 0.000 1.193 59 P CA -0.066 63.160 63.100 0.209 0.000 0.770 59 P CB 0.615 32.495 31.700 0.301 0.000 0.836 60 A N 3.914 126.789 122.820 0.092 0.000 2.070 60 A HA -0.205 4.093 4.320 -0.037 0.000 0.220 60 A C 1.905 179.495 177.584 0.010 0.000 1.159 60 A CA 1.322 53.388 52.037 0.049 0.000 0.656 60 A CB -0.792 18.216 19.000 0.015 0.000 0.800 60 A HN 0.693 nan 8.150 nan 0.000 0.453 61 R N -1.648 118.815 120.500 -0.063 0.000 2.285 61 R HA 0.001 4.319 4.340 -0.037 0.000 0.213 61 R C -0.618 175.481 176.300 -0.335 0.000 1.068 61 R CA 0.439 56.402 56.100 -0.229 0.000 1.004 61 R CB -0.517 29.562 30.300 -0.368 0.000 0.873 61 R HN 0.359 nan 8.270 nan 0.000 0.467 62 F N 2.391 122.303 119.950 -0.063 0.000 2.404 62 F HA 0.264 4.769 4.527 -0.037 0.000 0.358 62 F C 0.518 176.255 175.800 -0.104 0.000 1.120 62 F CA -0.290 57.651 58.000 -0.097 0.000 1.144 62 F CB 1.625 40.587 39.000 -0.064 0.000 1.133 62 F HN -0.017 nan 8.300 nan 0.000 0.495 63 T N 0.148 114.699 114.554 -0.005 0.000 2.906 63 T HA 0.874 5.202 4.350 -0.037 0.000 0.295 63 T C -0.369 174.267 174.700 -0.107 0.000 1.061 63 T CA -1.003 61.071 62.100 -0.044 0.000 1.000 63 T CB 1.876 70.708 68.868 -0.059 0.000 1.103 63 T HN 0.754 nan 8.240 nan 0.000 0.486 64 G N 0.473 109.233 108.800 -0.067 0.000 2.524 64 G HA2 0.696 4.634 3.960 -0.037 0.000 0.310 64 G HA3 0.696 4.634 3.960 -0.037 0.000 0.310 64 G C -0.760 174.162 174.900 0.037 0.000 1.279 64 G CA -0.648 44.430 45.100 -0.037 0.000 0.974 64 G HN 1.310 nan 8.290 nan 0.000 0.484 65 S N -0.613 115.150 115.700 0.105 0.000 2.671 65 S HA 0.973 5.420 4.470 -0.037 0.000 0.277 65 S C 0.041 174.760 174.600 0.200 0.000 1.165 65 S CA -0.069 58.196 58.200 0.108 0.000 0.822 65 S CB 1.693 64.914 63.200 0.035 0.000 1.150 65 S HN 2.621 nan 8.310 nan 0.000 0.479 66 G N -0.138 108.710 108.800 0.079 0.000 2.462 66 G HA2 0.455 4.392 3.960 -0.037 0.000 0.685 66 G HA3 0.455 4.392 3.960 -0.037 0.000 0.685 66 G C -0.551 174.218 174.900 -0.219 0.000 1.295 66 G CA 0.129 45.163 45.100 -0.111 0.000 0.941 66 G HN 2.422 nan 8.290 nan 0.000 0.554 67 S N -1.476 113.847 115.700 -0.629 0.000 2.595 67 S HA 0.927 5.375 4.470 -0.037 0.000 0.270 67 S C 1.131 175.444 174.600 -0.479 0.000 1.145 67 S CA 0.724 58.699 58.200 -0.376 0.000 0.825 67 S CB 1.194 64.327 63.200 -0.111 0.000 1.107 67 S HN 3.163 nan 8.310 nan 0.000 0.461 68 G N 1.581 110.328 108.800 -0.088 0.000 2.687 68 G HA2 -0.325 3.613 3.960 -0.037 0.000 0.303 68 G HA3 -0.325 3.613 3.960 -0.037 0.000 0.303 68 G C 0.834 175.775 174.900 0.068 0.000 1.209 68 G CA 1.480 46.577 45.100 -0.004 0.000 0.968 68 G HN 2.342 nan 8.290 nan 0.000 0.549 69 T N -1.867 112.658 114.554 -0.048 0.000 3.084 69 T HA 0.496 4.824 4.350 -0.037 0.000 0.270 69 T C 0.046 174.741 174.700 -0.008 0.000 1.008 69 T CA 1.160 63.312 62.100 0.087 0.000 0.900 69 T CB 0.646 69.555 68.868 0.067 0.000 1.084 69 T HN 0.744 nan 8.240 nan 0.000 0.538 70 D N 0.253 120.390 120.400 -0.439 0.000 2.549 70 D HA 0.562 5.179 4.640 -0.037 0.000 0.251 70 D C -1.350 174.548 176.300 -0.669 0.000 1.153 70 D CA -0.623 53.181 54.000 -0.327 0.000 0.861 70 D CB 0.850 41.526 40.800 -0.207 0.000 1.207 70 D HN 0.166 nan 8.370 nan 0.000 0.543 71 F N 1.310 121.393 119.950 0.222 0.000 2.599 71 F HA 0.596 5.100 4.527 -0.039 0.000 0.311 71 F C -0.076 175.997 175.800 0.456 0.000 1.076 71 F CA -0.739 57.445 58.000 0.306 0.000 0.937 71 F CB 2.799 41.969 39.000 0.283 0.000 1.282 71 F HN 0.038 nan 8.300 nan 0.000 0.460 72 T N 2.884 117.757 114.554 0.531 0.000 2.921 72 T HA 0.510 4.837 4.350 -0.037 0.000 0.297 72 T C -1.612 172.986 174.700 -0.170 0.000 1.013 72 T CA -0.467 61.738 62.100 0.176 0.000 0.990 72 T CB 1.799 70.694 68.868 0.044 0.000 1.023 72 T HN 0.469 nan 8.240 nan 0.000 0.447 73 L N 3.616 124.400 121.223 -0.731 0.000 2.295 73 L HA 0.613 4.930 4.340 -0.037 0.000 0.285 73 L C -0.567 175.938 176.870 -0.608 0.000 1.035 73 L CA -0.198 54.037 54.840 -1.008 0.000 0.806 73 L CB 0.838 41.818 42.059 -1.799 0.000 1.214 73 L HN 0.506 nan 8.230 nan 0.000 0.426 74 N N 5.816 124.264 118.700 -0.420 0.000 2.342 74 N HA 0.520 5.238 4.740 -0.037 0.000 0.293 74 N C -1.319 174.005 175.510 -0.309 0.000 1.026 74 N CA -0.302 52.552 53.050 -0.327 0.000 0.857 74 N CB 2.179 40.526 38.487 -0.233 0.000 1.256 74 N HN 0.535 nan 8.380 nan 0.000 0.484 75 I N 2.025 122.391 120.570 -0.339 0.000 2.411 75 I HA 0.281 4.428 4.170 -0.037 0.000 0.284 75 I C -0.754 175.210 176.117 -0.254 0.000 1.012 75 I CA -0.569 60.465 61.300 -0.443 0.000 1.119 75 I CB 1.240 38.913 38.000 -0.545 0.000 1.261 75 I HN 0.493 nan 8.210 nan 0.000 0.448 76 H N 7.370 126.233 119.070 -0.346 0.000 3.087 76 H HA 0.438 4.972 4.556 -0.037 0.000 0.348 76 H C -2.981 172.225 175.328 -0.204 0.000 1.092 76 H CA -1.127 54.779 56.048 -0.237 0.000 1.285 76 H CB 2.621 32.274 29.762 -0.181 0.000 1.875 76 H HN 0.277 nan 8.280 nan 0.000 0.512 77 P HA 0.148 nan 4.420 nan 0.000 0.284 77 P C -0.436 176.643 177.300 -0.368 0.000 1.253 77 P CA -0.492 62.168 63.100 -0.733 0.000 0.800 77 P CB 1.789 33.107 31.700 -0.637 0.000 0.961 78 V N 3.363 123.121 119.914 -0.260 0.000 2.740 78 V HA 0.016 4.114 4.120 -0.037 0.000 0.303 78 V C 0.971 176.979 176.094 -0.144 0.000 1.054 78 V CA 0.587 62.772 62.300 -0.191 0.000 1.106 78 V CB -0.184 31.565 31.823 -0.124 0.000 0.957 78 V HN 0.586 nan 8.190 nan 0.000 0.486 79 E N 2.761 122.897 120.200 -0.106 0.000 2.339 79 E HA 0.310 4.637 4.350 -0.037 0.000 0.262 79 E C 0.492 177.074 176.600 -0.030 0.000 0.934 79 E CA -0.725 55.635 56.400 -0.067 0.000 0.802 79 E CB 1.336 31.005 29.700 -0.053 0.000 1.275 79 E HN 0.708 nan 8.360 nan 0.000 0.427 80 E N 1.311 121.491 120.200 -0.033 0.000 2.160 80 E HA -0.265 4.063 4.350 -0.037 0.000 0.195 80 E C 1.294 177.894 176.600 -0.000 0.000 0.991 80 E CA 1.532 57.913 56.400 -0.030 0.000 0.810 80 E CB -0.350 29.320 29.700 -0.050 0.000 0.742 80 E HN 0.689 nan 8.360 nan 0.000 0.466 81 E N 1.231 121.443 120.200 0.020 0.000 2.478 81 E HA -0.123 4.204 4.350 -0.037 0.000 0.198 81 E C 0.743 177.408 176.600 0.108 0.000 1.046 81 E CA 0.829 57.259 56.400 0.049 0.000 0.870 81 E CB -0.051 29.682 29.700 0.055 0.000 0.818 81 E HN 0.072 nan 8.360 nan 0.000 0.527 82 D N 1.507 121.984 120.400 0.128 0.000 2.355 82 D HA 0.059 4.676 4.640 -0.037 0.000 0.218 82 D C 0.293 176.739 176.300 0.243 0.000 1.004 82 D CA 0.551 54.697 54.000 0.244 0.000 0.880 82 D CB 0.076 40.977 40.800 0.170 0.000 0.911 82 D HN 0.304 nan 8.370 nan 0.000 0.528 83 A N 0.779 123.676 122.820 0.127 0.000 2.526 83 A HA 0.460 4.758 4.320 -0.037 0.000 0.267 83 A C 0.452 178.079 177.584 0.073 0.000 1.095 83 A CA 0.518 52.617 52.037 0.103 0.000 0.775 83 A CB -0.256 18.767 19.000 0.038 0.000 1.036 83 A HN 0.205 nan 8.150 nan 0.000 0.510 84 A N 2.375 125.238 122.820 0.072 0.000 2.438 84 A HA 0.760 5.058 4.320 -0.037 0.000 0.301 84 A C -0.322 177.176 177.584 -0.142 0.000 1.101 84 A CA -0.412 51.565 52.037 -0.099 0.000 0.621 84 A CB 0.334 19.160 19.000 -0.291 0.000 1.350 84 A HN 0.813 nan 8.150 nan 0.000 0.496 85 T N 1.094 115.506 114.554 -0.235 0.000 2.779 85 T HA 0.623 4.951 4.350 -0.037 0.000 0.280 85 T C -1.413 173.061 174.700 -0.377 0.000 0.987 85 T CA 0.260 62.236 62.100 -0.206 0.000 0.966 85 T CB 0.280 69.063 68.868 -0.141 0.000 0.933 85 T HN 0.346 nan 8.240 nan 0.000 0.442 86 Y N 1.851 122.113 120.300 -0.063 0.000 2.360 86 Y HA 0.552 5.079 4.550 -0.038 0.000 0.337 86 Y C -0.403 175.514 175.900 0.029 0.000 1.039 86 Y CA -0.960 57.208 58.100 0.113 0.000 1.109 86 Y CB 1.052 39.626 38.460 0.191 0.000 1.201 86 Y HN 0.582 nan 8.280 nan 0.000 0.458 87 Y N 1.492 122.116 120.300 0.540 0.000 2.446 87 Y HA 0.534 5.062 4.550 -0.037 0.000 0.345 87 Y C 0.001 176.166 175.900 0.442 0.000 0.984 87 Y CA -1.332 57.044 58.100 0.460 0.000 1.058 87 Y CB 1.442 40.130 38.460 0.381 0.000 1.220 87 Y HN 0.748 nan 8.280 nan 0.000 0.455 88 c N 1.567 120.309 118.600 0.237 0.000 2.365 88 c HA 0.813 5.360 4.570 -0.037 0.000 0.349 88 c C -0.552 173.536 174.090 -0.003 0.000 1.191 88 c CA -0.638 55.513 56.329 -0.297 0.000 2.114 88 c CB 1.179 43.127 42.510 -0.937 0.000 2.367 88 c HN 0.900 nan 8.230 nan 0.000 0.530 89 Q N 1.226 120.940 119.800 -0.142 0.000 2.345 89 Q HA 0.512 4.830 4.340 -0.037 0.000 0.275 89 Q C -1.577 174.290 176.000 -0.223 0.000 1.063 89 Q CA -0.136 55.501 55.803 -0.276 0.000 0.819 89 Q CB 2.255 30.687 28.738 -0.510 0.000 1.356 89 Q HN 0.946 nan 8.270 nan 0.000 0.418 90 Q N 2.846 122.527 119.800 -0.199 0.000 2.312 90 Q HA 0.529 4.847 4.340 -0.037 0.000 0.263 90 Q C -0.208 175.754 176.000 -0.064 0.000 0.995 90 Q CA -0.443 55.294 55.803 -0.109 0.000 0.853 90 Q CB 1.288 29.991 28.738 -0.059 0.000 1.300 90 Q HN 0.732 nan 8.270 nan 0.000 0.448 91 I N -0.336 120.184 120.570 -0.083 0.000 3.658 91 I HA 0.383 4.531 4.170 -0.037 0.000 0.328 91 I C 0.030 175.997 176.117 -0.250 0.000 1.567 91 I CA -0.380 60.679 61.300 -0.401 0.000 1.078 91 I CB 0.216 37.773 38.000 -0.739 0.000 1.267 91 I HN 0.756 nan 8.210 nan 0.000 0.495 92 I N 1.410 121.974 120.570 -0.011 0.000 2.617 92 I HA 0.123 4.270 4.170 -0.037 0.000 0.256 92 I C 0.570 176.725 176.117 0.062 0.000 1.167 92 I CA 1.099 62.377 61.300 -0.037 0.000 1.469 92 I CB 0.552 38.593 38.000 0.067 0.000 1.098 92 I HN 0.486 nan 8.210 nan 0.000 0.436 93 E N 1.485 121.814 120.200 0.215 0.000 2.311 93 E HA 0.086 4.413 4.350 -0.037 0.000 0.281 93 E C -1.338 175.406 176.600 0.239 0.000 0.905 93 E CA -0.817 55.708 56.400 0.209 0.000 0.778 93 E CB 1.014 30.768 29.700 0.090 0.000 1.240 93 E HN 0.190 nan 8.360 nan 0.000 0.410 94 D N 4.222 124.647 120.400 0.042 0.000 2.372 94 D HA 0.231 4.849 4.640 -0.037 0.000 0.243 94 D C -2.080 174.090 176.300 -0.216 0.000 1.121 94 D CA -1.280 52.459 54.000 -0.436 0.000 0.898 94 D CB 0.757 41.071 40.800 -0.810 0.000 1.202 94 D HN 0.158 nan 8.370 nan 0.000 0.428 95 P HA 0.065 nan 4.420 nan 0.000 0.271 95 P C -0.457 176.763 177.300 -0.132 0.000 1.216 95 P CA -0.504 62.424 63.100 -0.286 0.000 0.771 95 P CB 0.268 31.888 31.700 -0.135 0.000 0.864 96 W N 3.001 124.277 121.300 -0.040 0.000 2.507 96 W HA 0.173 4.801 4.660 -0.054 0.000 0.334 96 W C 0.422 176.858 176.519 -0.138 0.000 1.165 96 W CA -0.323 56.966 57.345 -0.094 0.000 1.460 96 W CB -0.728 28.665 29.460 -0.112 0.000 1.404 96 W HN 0.266 nan 8.180 nan 0.000 0.435 97 T N 0.090 114.687 114.554 0.070 0.000 2.928 97 T HA 0.687 5.014 4.350 -0.037 0.000 0.284 97 T C -0.538 174.112 174.700 -0.083 0.000 1.008 97 T CA -0.496 61.639 62.100 0.058 0.000 1.057 97 T CB 1.510 70.428 68.868 0.084 0.000 1.018 97 T HN 0.015 nan 8.240 nan 0.000 0.493 98 F N 0.161 120.145 119.950 0.058 0.000 2.470 98 F HA 0.638 5.144 4.527 -0.033 0.000 0.329 98 F C 1.292 177.159 175.800 0.111 0.000 1.072 98 F CA -0.666 57.375 58.000 0.070 0.000 0.989 98 F CB 1.242 40.247 39.000 0.007 0.000 1.193 98 F HN 0.964 nan 8.300 nan 0.000 0.481 99 G N 0.149 109.145 108.800 0.328 0.000 2.684 99 G HA2 0.350 4.288 3.960 -0.037 0.000 0.255 99 G HA3 0.350 4.288 3.960 -0.037 0.000 0.255 99 G C 0.971 176.089 174.900 0.364 0.000 1.219 99 G CA -0.211 45.054 45.100 0.275 0.000 0.901 99 G HN 0.945 nan 8.290 nan 0.000 0.548 100 G N -1.381 107.576 108.800 0.261 0.000 2.744 100 G HA2 0.488 4.426 3.960 -0.037 0.000 0.211 100 G HA3 0.488 4.426 3.960 -0.037 0.000 0.211 100 G C 0.948 175.971 174.900 0.206 0.000 1.143 100 G CA 0.903 46.149 45.100 0.244 0.000 0.788 100 G HN 1.962 nan 8.290 nan 0.000 0.534 101 G N -1.674 107.173 108.800 0.078 0.000 2.712 101 G HA2 0.149 4.087 3.960 -0.037 0.000 0.686 101 G HA3 0.149 4.087 3.960 -0.037 0.000 0.686 101 G C -0.612 174.223 174.900 -0.109 0.000 1.181 101 G CA -0.373 44.504 45.100 -0.372 0.000 0.762 101 G HN 0.584 nan 8.290 nan 0.000 0.641 102 T N 2.004 116.509 114.554 -0.082 0.000 2.890 102 T HA 0.499 4.827 4.350 -0.037 0.000 0.295 102 T C 0.149 174.899 174.700 0.084 0.000 0.993 102 T CA -0.604 61.531 62.100 0.059 0.000 0.979 102 T CB 1.539 70.492 68.868 0.141 0.000 0.967 102 T HN 0.705 nan 8.240 nan 0.000 0.441 103 K N 3.516 123.957 120.400 0.069 0.000 2.276 103 K HA 0.465 4.762 4.320 -0.037 0.000 0.285 103 K C -0.772 175.907 176.600 0.132 0.000 1.062 103 K CA -0.760 55.579 56.287 0.087 0.000 0.918 103 K CB 0.442 32.979 32.500 0.061 0.000 1.055 103 K HN 0.328 nan 8.250 nan 0.000 0.477 104 L N 4.412 125.751 121.223 0.193 0.000 2.272 104 L HA 0.322 4.639 4.340 -0.037 0.000 0.289 104 L C -0.640 176.326 176.870 0.159 0.000 1.032 104 L CA 0.083 55.034 54.840 0.186 0.000 0.810 104 L CB 1.276 43.501 42.059 0.277 0.000 1.205 104 L HN 0.700 nan 8.230 nan 0.000 0.422 105 E N 5.095 125.378 120.200 0.139 0.000 2.191 105 E HA 0.359 4.687 4.350 -0.037 0.000 0.278 105 E C -1.150 175.533 176.600 0.139 0.000 0.972 105 E CA -0.874 55.624 56.400 0.164 0.000 0.804 105 E CB 1.152 30.977 29.700 0.208 0.000 1.110 105 E HN 0.536 nan 8.360 nan 0.000 0.394 106 I N 4.070 124.713 120.570 0.122 0.000 2.315 106 I HA 0.219 4.366 4.170 -0.037 0.000 0.291 106 I C 0.311 176.463 176.117 0.058 0.000 1.006 106 I CA -0.495 60.840 61.300 0.060 0.000 1.265 106 I CB 0.871 38.873 38.000 0.003 0.000 1.387 106 I HN 0.464 nan 8.210 nan 0.000 0.475 107 K N 7.073 127.495 120.400 0.036 0.000 2.298 107 K HA 0.463 4.761 4.320 -0.037 0.000 0.280 107 K C 0.090 176.541 176.600 -0.248 0.000 1.032 107 K CA -0.384 55.892 56.287 -0.018 0.000 0.958 107 K CB 1.150 33.688 32.500 0.065 0.000 0.978 107 K HN 0.650 nan 8.250 nan 0.000 0.472 108 R N 0.262 120.390 120.500 -0.621 0.000 2.846 108 R HA 0.657 4.975 4.340 -0.037 0.000 0.263 108 R C -1.142 174.931 176.300 -0.377 0.000 1.080 108 R CA -1.140 54.673 56.100 -0.478 0.000 0.961 108 R CB 0.736 30.737 30.300 -0.497 0.000 1.231 108 R HN 0.486 nan 8.270 nan 0.000 0.465 109 A N 0.976 123.695 122.820 -0.167 0.000 2.483 109 A HA 0.177 4.475 4.320 -0.037 0.000 0.238 109 A C -0.599 177.036 177.584 0.085 0.000 1.070 109 A CA -0.177 51.849 52.037 -0.018 0.000 0.770 109 A CB -0.183 18.818 19.000 0.003 0.000 1.008 109 A HN 0.664 nan 8.150 nan 0.000 0.497 110 D N 0.462 120.992 120.400 0.216 0.000 2.472 110 D HA 0.420 5.038 4.640 -0.037 0.000 0.237 110 D C 0.126 176.590 176.300 0.274 0.000 1.141 110 D CA 1.543 55.752 54.000 0.349 0.000 0.875 110 D CB 0.781 41.747 40.800 0.277 0.000 1.192 110 D HN 0.754 nan 8.370 nan 0.000 0.450 111 A N 1.185 124.213 122.820 0.347 0.000 2.381 111 A HA 0.686 4.984 4.320 -0.037 0.000 0.299 111 A C -0.285 177.417 177.584 0.197 0.000 1.049 111 A CA -0.694 51.480 52.037 0.228 0.000 0.715 111 A CB 1.403 20.510 19.000 0.179 0.000 1.222 111 A HN 0.562 nan 8.150 nan 0.000 0.428 112 A N 3.200 126.100 122.820 0.133 0.000 2.386 112 A HA 0.698 4.995 4.320 -0.037 0.000 0.248 112 A C -2.473 175.119 177.584 0.013 0.000 1.082 112 A CA -1.125 50.940 52.037 0.046 0.000 0.789 112 A CB -0.492 18.554 19.000 0.077 0.000 1.025 112 A HN 0.545 nan 8.150 nan 0.000 0.490 113 P HA 0.293 nan 4.420 nan 0.000 0.279 113 P C -0.520 176.805 177.300 0.042 0.000 1.239 113 P CA -0.015 63.102 63.100 0.029 0.000 0.789 113 P CB 0.737 32.346 31.700 -0.150 0.000 0.933 114 T N 2.177 116.782 114.554 0.086 0.000 2.743 114 T HA 0.331 4.658 4.350 -0.037 0.000 0.293 114 T C -0.023 174.722 174.700 0.076 0.000 0.945 114 T CA -0.230 61.910 62.100 0.066 0.000 1.030 114 T CB 0.182 69.094 68.868 0.072 0.000 0.912 114 T HN 0.038 nan 8.240 nan 0.000 0.483 115 V N 3.619 123.556 119.914 0.038 0.000 2.459 115 V HA 0.602 4.700 4.120 -0.037 0.000 0.295 115 V C -0.039 176.064 176.094 0.015 0.000 1.029 115 V CA -0.655 61.659 62.300 0.024 0.000 0.874 115 V CB 1.933 33.730 31.823 -0.043 0.000 0.985 115 V HN 0.927 nan 8.190 nan 0.000 0.438 116 S N 4.802 120.528 115.700 0.043 0.000 2.538 116 S HA 0.689 5.137 4.470 -0.037 0.000 0.288 116 S C -0.693 173.776 174.600 -0.218 0.000 1.108 116 S CA -0.400 57.751 58.200 -0.082 0.000 0.971 116 S CB 1.933 65.191 63.200 0.096 0.000 1.041 116 S HN 0.680 nan 8.310 nan 0.000 0.483 117 I N 2.610 122.932 120.570 -0.413 0.000 2.530 117 I HA 0.676 4.824 4.170 -0.037 0.000 0.297 117 I C -1.901 173.863 176.117 -0.589 0.000 1.011 117 I CA -1.085 60.059 61.300 -0.260 0.000 1.107 117 I CB 0.985 39.005 38.000 0.034 0.000 1.285 117 I HN 0.575 nan 8.210 nan 0.000 0.436 118 F N 6.790 126.752 119.950 0.019 0.000 2.536 118 F HA 0.514 5.019 4.527 -0.037 0.000 0.322 118 F C -2.316 173.391 175.800 -0.155 0.000 1.144 118 F CA -2.121 55.819 58.000 -0.100 0.000 0.924 118 F CB 1.281 40.199 39.000 -0.137 0.000 1.181 118 F HN 0.252 nan 8.300 nan 0.000 0.438 119 P HA 0.167 nan 4.420 nan 0.000 0.271 119 P C -2.525 174.623 177.300 -0.255 0.000 1.233 119 P CA -1.042 61.770 63.100 -0.480 0.000 0.789 119 P CB -0.012 31.175 31.700 -0.855 0.000 0.951 120 P HA 0.006 nan 4.420 nan 0.000 0.267 120 P C -0.153 177.026 177.300 -0.201 0.000 1.200 120 P CA 0.199 63.104 63.100 -0.324 0.000 0.772 120 P CB 0.078 31.447 31.700 -0.552 0.000 0.855 121 S N 0.358 115.972 115.700 -0.143 0.000 2.580 121 S HA 0.115 4.562 4.470 -0.037 0.000 0.274 121 S C 1.405 175.960 174.600 -0.076 0.000 1.329 121 S CA 0.101 58.246 58.200 -0.092 0.000 1.036 121 S CB 0.438 63.593 63.200 -0.074 0.000 0.919 121 S HN 0.479 nan 8.310 nan 0.000 0.515 122 S N 1.577 117.248 115.700 -0.048 0.000 2.400 122 S HA -0.198 4.250 4.470 -0.037 0.000 0.232 122 S C 1.319 175.902 174.600 -0.028 0.000 1.025 122 S CA 1.291 59.474 58.200 -0.027 0.000 0.993 122 S CB -0.747 62.444 63.200 -0.015 0.000 0.808 122 S HN 0.815 nan 8.310 nan 0.000 0.478 123 E N 1.510 121.689 120.200 -0.034 0.000 2.051 123 E HA -0.152 4.175 4.350 -0.037 0.000 0.192 123 E C 2.285 178.863 176.600 -0.037 0.000 0.991 123 E CA 1.433 57.814 56.400 -0.031 0.000 0.799 123 E CB -0.350 29.331 29.700 -0.032 0.000 0.748 123 E HN 0.754 nan 8.360 nan 0.000 0.449 124 Q N 0.297 120.065 119.800 -0.054 0.000 2.119 124 Q HA -0.136 4.181 4.340 -0.037 0.000 0.201 124 Q C 2.101 178.068 176.000 -0.055 0.000 0.972 124 Q CA 0.972 56.738 55.803 -0.061 0.000 0.847 124 Q CB -0.047 28.637 28.738 -0.089 0.000 0.903 124 Q HN 0.300 nan 8.270 nan 0.000 0.433 125 L N 0.096 121.286 121.223 -0.055 0.000 2.131 125 L HA -0.185 4.133 4.340 -0.037 0.000 0.210 125 L C 2.420 179.285 176.870 -0.008 0.000 1.092 125 L CA 1.425 56.248 54.840 -0.028 0.000 0.759 125 L CB -0.566 41.490 42.059 -0.006 0.000 0.903 125 L HN 0.267 nan 8.230 nan 0.000 0.435 126 T N -0.794 113.753 114.554 -0.012 0.000 2.759 126 T HA -0.169 4.159 4.350 -0.037 0.000 0.269 126 T C 1.937 176.633 174.700 -0.007 0.000 1.042 126 T CA 1.716 63.813 62.100 -0.006 0.000 1.140 126 T CB -0.208 68.655 68.868 -0.009 0.000 0.864 126 T HN 0.542 nan 8.240 nan 0.000 0.455 127 S N 0.106 115.797 115.700 -0.014 0.000 2.603 127 S HA 0.352 4.799 4.470 -0.037 0.000 0.220 127 S C 1.732 176.325 174.600 -0.011 0.000 0.967 127 S CA 0.586 58.778 58.200 -0.013 0.000 0.920 127 S CB -0.147 63.042 63.200 -0.019 0.000 0.773 127 S HN 0.725 nan 8.310 nan 0.000 0.529 128 G N -0.279 108.517 108.800 -0.008 0.000 2.157 128 G HA2 -0.053 3.884 3.960 -0.037 0.000 0.239 128 G HA3 -0.053 3.884 3.960 -0.037 0.000 0.239 128 G C 0.309 175.206 174.900 -0.006 0.000 0.982 128 G CA -0.240 44.860 45.100 -0.000 0.000 0.650 128 G HN 1.109 nan 8.290 nan 0.000 0.527 129 G N -1.041 107.744 108.800 -0.026 0.000 2.509 129 G HA2 0.897 4.835 3.960 -0.037 0.000 0.328 129 G HA3 0.897 4.835 3.960 -0.037 0.000 0.328 129 G C -0.320 174.528 174.900 -0.087 0.000 1.194 129 G CA -0.159 44.915 45.100 -0.045 0.000 0.967 129 G HN 1.718 nan 8.290 nan 0.000 0.488 130 A N 0.301 123.045 122.820 -0.128 0.000 2.667 130 A HA 0.634 4.931 4.320 -0.037 0.000 0.291 130 A C -0.409 177.009 177.584 -0.277 0.000 1.123 130 A CA -0.432 51.446 52.037 -0.265 0.000 0.832 130 A CB 0.800 19.608 19.000 -0.319 0.000 1.396 130 A HN 0.724 nan 8.150 nan 0.000 0.401 131 S N 1.127 116.670 115.700 -0.262 0.000 2.429 131 S HA 0.536 4.984 4.470 -0.037 0.000 0.302 131 S C 0.044 174.491 174.600 -0.255 0.000 1.115 131 S CA -0.499 57.563 58.200 -0.231 0.000 1.095 131 S CB 1.365 64.470 63.200 -0.158 0.000 0.987 131 S HN 0.641 nan 8.310 nan 0.000 0.474 132 V N 4.255 124.004 119.914 -0.275 0.000 2.407 132 V HA 0.418 4.516 4.120 -0.037 0.000 0.278 132 V C -0.066 176.004 176.094 -0.040 0.000 1.037 132 V CA -0.589 61.624 62.300 -0.145 0.000 0.900 132 V CB 1.180 32.922 31.823 -0.134 0.000 0.983 132 V HN 0.647 nan 8.190 nan 0.000 0.459 133 V N 4.147 124.140 119.914 0.133 0.000 2.555 133 V HA 0.487 4.585 4.120 -0.037 0.000 0.302 133 V C -0.240 175.984 176.094 0.217 0.000 1.038 133 V CA -0.474 61.889 62.300 0.105 0.000 0.887 133 V CB 1.842 33.568 31.823 -0.162 0.000 0.991 133 V HN 1.020 nan 8.190 nan 0.000 0.434 134 c N 6.155 124.855 118.600 0.166 0.000 2.396 134 c HA 0.770 5.318 4.570 -0.037 0.000 0.321 134 c C -1.010 173.056 174.090 -0.039 0.000 1.233 134 c CA -0.608 55.734 56.329 0.023 0.000 1.440 134 c CB 0.255 42.684 42.510 -0.134 0.000 2.110 134 c HN 0.667 nan 8.230 nan 0.000 0.473 135 F N 5.656 125.721 119.950 0.191 0.000 2.436 135 F HA 0.695 5.200 4.527 -0.037 0.000 0.340 135 F C -0.115 175.724 175.800 0.065 0.000 1.113 135 F CA -1.056 57.025 58.000 0.134 0.000 1.022 135 F CB 1.481 40.600 39.000 0.198 0.000 1.128 135 F HN 0.267 nan 8.300 nan 0.000 0.466 136 L N 3.962 125.340 121.223 0.259 0.000 2.324 136 L HA 0.374 4.692 4.340 -0.037 0.000 0.274 136 L C -0.533 176.532 176.870 0.324 0.000 1.012 136 L CA -0.407 54.542 54.840 0.181 0.000 0.859 136 L CB 0.855 42.918 42.059 0.007 0.000 1.224 136 L HN 0.509 nan 8.230 nan 0.000 0.429 137 N N 2.356 121.207 118.700 0.251 0.000 2.405 137 N HA 0.418 5.136 4.740 -0.037 0.000 0.299 137 N C -0.527 175.078 175.510 0.159 0.000 1.075 137 N CA -0.858 52.290 53.050 0.164 0.000 0.884 137 N CB 0.774 39.304 38.487 0.072 0.000 1.194 137 N HN 0.510 nan 8.380 nan 0.000 0.491 138 N N 0.447 119.152 118.700 0.008 0.000 2.708 138 N HA -0.199 4.518 4.740 -0.037 0.000 0.255 138 N C -1.496 174.048 175.510 0.056 0.000 1.046 138 N CA 0.515 53.547 53.050 -0.030 0.000 0.715 138 N CB -1.349 37.141 38.487 0.004 0.000 0.895 138 N HN 0.391 nan 8.380 nan 0.000 0.545 139 F N -1.864 118.129 119.950 0.073 0.000 2.575 139 F HA 0.859 5.363 4.527 -0.037 0.000 0.330 139 F C -0.275 175.687 175.800 0.270 0.000 1.056 139 F CA -1.464 56.552 58.000 0.026 0.000 0.964 139 F CB 1.204 40.047 39.000 -0.262 0.000 1.258 139 F HN 0.010 nan 8.300 nan 0.000 0.484 140 Y N 1.267 121.803 120.300 0.393 0.000 2.480 140 Y HA 0.537 5.064 4.550 -0.037 0.000 0.329 140 Y C -3.077 173.156 175.900 0.555 0.000 1.127 140 Y CA -2.401 55.974 58.100 0.459 0.000 1.037 140 Y CB 2.346 40.969 38.460 0.272 0.000 1.320 140 Y HN 0.428 nan 8.280 nan 0.000 0.446 141 P HA 0.209 nan 4.420 nan 0.000 0.286 141 P C 0.052 177.373 177.300 0.036 0.000 1.293 141 P CA -0.226 62.510 63.100 -0.608 0.000 0.770 141 P CB 0.918 32.348 31.700 -0.451 0.000 1.206 142 K N -0.291 119.926 120.400 -0.306 0.000 2.217 142 K HA -0.048 4.250 4.320 -0.037 0.000 0.202 142 K C -0.150 176.558 176.600 0.179 0.000 1.051 142 K CA 0.844 56.961 56.287 -0.284 0.000 0.952 142 K CB -0.241 31.625 32.500 -1.057 0.000 0.736 142 K HN 0.412 nan 8.250 nan 0.000 0.453 143 D N 1.328 121.741 120.400 0.022 0.000 2.417 143 D HA 0.081 4.699 4.640 -0.037 0.000 0.250 143 D C -0.280 176.122 176.300 0.170 0.000 1.166 143 D CA 0.677 54.699 54.000 0.037 0.000 0.881 143 D CB 1.079 41.835 40.800 -0.073 0.000 1.164 143 D HN 0.208 nan 8.370 nan 0.000 0.467 144 I N 1.669 122.372 120.570 0.222 0.000 2.842 144 I HA 0.141 4.289 4.170 -0.037 0.000 0.297 144 I C -1.548 174.653 176.117 0.140 0.000 1.380 144 I CA -0.696 60.682 61.300 0.129 0.000 1.018 144 I CB 2.491 40.406 38.000 -0.142 0.000 1.311 144 I HN 0.211 nan 8.210 nan 0.000 0.439 145 N N 5.857 124.578 118.700 0.035 0.000 2.342 145 N HA 0.593 5.311 4.740 -0.037 0.000 0.293 145 N C -1.988 173.498 175.510 -0.041 0.000 1.026 145 N CA -0.323 52.746 53.050 0.031 0.000 0.857 145 N CB 2.263 40.760 38.487 0.015 0.000 1.256 145 N HN 0.315 nan 8.380 nan 0.000 0.484 146 V N 3.036 122.926 119.914 -0.039 0.000 2.495 146 V HA 0.463 4.560 4.120 -0.037 0.000 0.298 146 V C -0.347 175.685 176.094 -0.103 0.000 1.031 146 V CA -0.681 61.541 62.300 -0.130 0.000 0.871 146 V CB 1.681 33.401 31.823 -0.171 0.000 0.988 146 V HN 0.594 nan 8.190 nan 0.000 0.432 147 K N 3.307 123.599 120.400 -0.180 0.000 2.397 147 K HA 0.483 4.781 4.320 -0.037 0.000 0.253 147 K C -1.647 174.830 176.600 -0.205 0.000 0.932 147 K CA -0.471 55.756 56.287 -0.101 0.000 0.795 147 K CB 2.370 34.837 32.500 -0.056 0.000 1.159 147 K HN 0.577 nan 8.250 nan 0.000 0.424 148 W N 2.293 123.582 121.300 -0.018 0.000 2.433 148 W HA 0.359 4.996 4.660 -0.037 0.000 0.315 148 W C -0.060 176.428 176.519 -0.051 0.000 1.087 148 W CA -0.454 56.879 57.345 -0.020 0.000 1.205 148 W CB 1.278 30.739 29.460 0.002 0.000 1.288 148 W HN 0.190 nan 8.180 nan 0.000 0.504 149 K N 4.164 124.657 120.400 0.154 0.000 2.426 149 K HA 0.541 4.839 4.320 -0.037 0.000 0.254 149 K C -0.974 175.583 176.600 -0.071 0.000 0.936 149 K CA -0.650 55.647 56.287 0.016 0.000 0.801 149 K CB 1.786 34.262 32.500 -0.040 0.000 1.139 149 K HN 0.347 nan 8.250 nan 0.000 0.424 150 I N 2.816 123.272 120.570 -0.189 0.000 2.389 150 I HA 0.130 4.278 4.170 -0.037 0.000 0.288 150 I C -0.399 175.484 176.117 -0.391 0.000 0.999 150 I CA -0.494 60.538 61.300 -0.447 0.000 1.129 150 I CB 1.618 39.269 38.000 -0.582 0.000 1.288 150 I HN 0.677 nan 8.210 nan 0.000 0.444 151 D N 5.429 125.612 120.400 -0.363 0.000 2.751 151 D HA -0.205 4.413 4.640 -0.037 0.000 0.233 151 D C 1.111 177.325 176.300 -0.145 0.000 1.149 151 D CA 1.760 55.636 54.000 -0.206 0.000 0.682 151 D CB -0.782 39.934 40.800 -0.140 0.000 1.068 151 D HN 1.146 nan 8.370 nan 0.000 0.429 152 G N -1.538 107.179 108.800 -0.139 0.000 2.234 152 G HA2 -0.250 3.688 3.960 -0.037 0.000 0.235 152 G HA3 -0.250 3.688 3.960 -0.037 0.000 0.235 152 G C 0.281 175.134 174.900 -0.079 0.000 0.997 152 G CA 0.756 45.801 45.100 -0.092 0.000 0.623 152 G HN 1.294 nan 8.290 nan 0.000 0.514 153 S N -0.093 115.550 115.700 -0.094 0.000 2.532 153 S HA 0.719 5.166 4.470 -0.037 0.000 0.301 153 S C -0.339 174.226 174.600 -0.059 0.000 1.083 153 S CA -0.534 57.625 58.200 -0.069 0.000 1.025 153 S CB 2.564 65.725 63.200 -0.065 0.000 1.056 153 S HN 0.377 nan 8.310 nan 0.000 0.494 154 E N 0.944 121.128 120.200 -0.026 0.000 2.413 154 E HA 0.158 4.486 4.350 -0.037 0.000 0.263 154 E C 0.081 176.687 176.600 0.010 0.000 1.015 154 E CA 0.105 56.510 56.400 0.008 0.000 0.916 154 E CB 0.510 30.220 29.700 0.016 0.000 0.947 154 E HN 0.572 nan 8.360 nan 0.000 0.440 155 R N 2.078 122.611 120.500 0.055 0.000 2.561 155 R HA 0.160 4.477 4.340 -0.037 0.000 0.297 155 R C 0.064 176.412 176.300 0.080 0.000 0.969 155 R CA -0.183 55.941 56.100 0.039 0.000 0.879 155 R CB 0.906 31.210 30.300 0.008 0.000 1.178 155 R HN 0.551 nan 8.270 nan 0.000 0.445 156 Q N 1.377 121.207 119.800 0.049 0.000 2.422 156 Q HA 0.216 4.533 4.340 -0.037 0.000 0.255 156 Q C -0.234 175.790 176.000 0.040 0.000 0.864 156 Q CA -0.266 55.576 55.803 0.064 0.000 0.968 156 Q CB 0.656 29.427 28.738 0.054 0.000 1.130 156 Q HN 0.556 nan 8.270 nan 0.000 0.556 157 N N 0.581 119.291 118.700 0.016 0.000 2.530 157 N HA 0.193 4.911 4.740 -0.037 0.000 0.277 157 N C 0.659 176.156 175.510 -0.022 0.000 1.168 157 N CA 1.155 54.208 53.050 0.005 0.000 0.979 157 N CB 1.340 39.831 38.487 0.006 0.000 1.141 157 N HN 0.416 nan 8.380 nan 0.000 0.459 158 G N -0.162 108.623 108.800 -0.024 0.000 2.141 158 G HA2 -0.235 3.703 3.960 -0.037 0.000 0.242 158 G HA3 -0.235 3.703 3.960 -0.037 0.000 0.242 158 G C -0.307 174.538 174.900 -0.091 0.000 0.982 158 G CA -0.046 45.021 45.100 -0.054 0.000 0.662 158 G HN 0.446 nan 8.290 nan 0.000 0.527 159 V N 1.531 121.414 119.914 -0.052 0.000 2.398 159 V HA 0.695 4.793 4.120 -0.037 0.000 0.286 159 V C 0.521 176.638 176.094 0.038 0.000 1.026 159 V CA -0.601 61.676 62.300 -0.038 0.000 0.868 159 V CB 1.672 33.526 31.823 0.051 0.000 0.982 159 V HN 0.299 nan 8.190 nan 0.000 0.443 160 L N 5.038 126.288 121.223 0.045 0.000 2.346 160 L HA 0.652 4.969 4.340 -0.037 0.000 0.276 160 L C -0.560 176.375 176.870 0.109 0.000 1.006 160 L CA -0.604 54.283 54.840 0.078 0.000 0.817 160 L CB 2.120 44.211 42.059 0.054 0.000 1.272 160 L HN 0.557 nan 8.230 nan 0.000 0.421 161 N N 1.126 119.904 118.700 0.130 0.000 2.269 161 N HA 0.507 5.224 4.740 -0.037 0.000 0.304 161 N C -1.245 174.349 175.510 0.139 0.000 1.072 161 N CA -0.424 52.680 53.050 0.090 0.000 0.802 161 N CB 2.353 40.896 38.487 0.093 0.000 1.348 161 N HN 0.409 nan 8.380 nan 0.000 0.484 162 S N 1.074 116.802 115.700 0.046 0.000 2.619 162 S HA 0.474 4.922 4.470 -0.037 0.000 0.280 162 S C -1.534 173.137 174.600 0.119 0.000 1.150 162 S CA -0.715 57.590 58.200 0.174 0.000 0.978 162 S CB 0.610 63.897 63.200 0.144 0.000 1.041 162 S HN 0.382 nan 8.310 nan 0.000 0.485 163 W N 3.801 125.184 121.300 0.138 0.000 2.469 163 W HA 0.301 4.939 4.660 -0.037 0.000 0.320 163 W C 0.864 177.460 176.519 0.129 0.000 1.086 163 W CA -0.656 56.784 57.345 0.157 0.000 1.211 163 W CB 1.732 31.280 29.460 0.146 0.000 1.298 163 W HN 0.754 nan 8.180 nan 0.000 0.525 164 T N -0.627 114.109 114.554 0.303 0.000 2.813 164 T HA 0.085 4.413 4.350 -0.037 0.000 0.297 164 T C 0.214 175.075 174.700 0.268 0.000 1.036 164 T CA -0.634 61.588 62.100 0.202 0.000 1.044 164 T CB 1.226 70.148 68.868 0.089 0.000 0.993 164 T HN 0.244 nan 8.240 nan 0.000 0.535 165 D N 0.776 121.276 120.400 0.167 0.000 2.357 165 D HA 0.053 4.670 4.640 -0.037 0.000 0.242 165 D C 0.471 176.792 176.300 0.035 0.000 1.153 165 D CA -0.109 53.984 54.000 0.154 0.000 0.918 165 D CB 0.550 41.401 40.800 0.086 0.000 1.181 165 D HN 0.675 nan 8.370 nan 0.000 0.435 166 Q N 1.194 120.954 119.800 -0.068 0.000 2.283 166 Q HA -0.093 4.225 4.340 -0.037 0.000 0.301 166 Q C -0.121 175.721 176.000 -0.264 0.000 1.063 166 Q CA 0.231 55.739 55.803 -0.492 0.000 0.952 166 Q CB 0.549 29.042 28.738 -0.409 0.000 1.166 166 Q HN 0.329 nan 8.270 nan 0.000 0.381 167 D N 2.331 122.552 120.400 -0.298 0.000 2.425 167 D HA -0.066 4.551 4.640 -0.037 0.000 0.247 167 D C 0.240 176.467 176.300 -0.122 0.000 1.147 167 D CA 0.240 54.140 54.000 -0.167 0.000 0.879 167 D CB 1.290 41.995 40.800 -0.159 0.000 1.179 167 D HN 0.644 nan 8.370 nan 0.000 0.456 168 S N 3.136 118.791 115.700 -0.075 0.000 2.489 168 S HA -0.039 4.409 4.470 -0.037 0.000 0.228 168 S C 1.466 176.042 174.600 -0.041 0.000 0.995 168 S CA 0.793 58.967 58.200 -0.044 0.000 0.934 168 S CB 0.209 63.396 63.200 -0.022 0.000 0.771 168 S HN 0.454 nan 8.310 nan 0.000 0.522 169 K N 0.305 120.674 120.400 -0.051 0.000 2.244 169 K HA 0.065 4.363 4.320 -0.037 0.000 0.200 169 K C 0.833 177.399 176.600 -0.057 0.000 1.052 169 K CA 1.203 57.463 56.287 -0.045 0.000 0.980 169 K CB 0.164 32.641 32.500 -0.039 0.000 0.838 169 K HN 0.449 nan 8.250 nan 0.000 0.481 170 D N -1.628 118.726 120.400 -0.075 0.000 2.520 170 D HA 0.070 4.687 4.640 -0.037 0.000 0.223 170 D C -0.040 176.192 176.300 -0.114 0.000 1.186 170 D CA -0.017 53.934 54.000 -0.082 0.000 0.821 170 D CB 0.607 41.367 40.800 -0.066 0.000 1.072 170 D HN -0.128 nan 8.370 nan 0.000 0.518 171 S N -0.777 114.840 115.700 -0.138 0.000 3.261 171 S HA -0.196 4.252 4.470 -0.037 0.000 0.287 171 S C 0.700 175.178 174.600 -0.204 0.000 1.281 171 S CA 1.199 59.291 58.200 -0.179 0.000 1.053 171 S CB -2.620 60.474 63.200 -0.176 0.000 1.251 171 S HN 0.857 nan 8.310 nan 0.000 0.659 172 T N -1.005 113.436 114.554 -0.189 0.000 2.788 172 T HA 0.676 5.003 4.350 -0.037 0.000 0.280 172 T C -0.124 174.321 174.700 -0.424 0.000 0.984 172 T CA -0.421 61.587 62.100 -0.154 0.000 0.972 172 T CB 0.718 69.529 68.868 -0.095 0.000 1.039 172 T HN 0.205 nan 8.240 nan 0.000 0.530 173 Y N -0.908 119.201 120.300 -0.317 0.000 2.587 173 Y HA 0.650 5.177 4.550 -0.038 0.000 0.337 173 Y C 0.556 175.981 175.900 -0.792 0.000 1.065 173 Y CA -0.835 56.989 58.100 -0.461 0.000 1.126 173 Y CB 2.591 40.801 38.460 -0.416 0.000 1.279 173 Y HN 0.779 nan 8.280 nan 0.000 0.489 174 S N 2.177 117.733 115.700 -0.239 0.000 2.627 174 S HA 0.713 5.161 4.470 -0.037 0.000 0.283 174 S C -1.421 173.217 174.600 0.063 0.000 1.127 174 S CA -0.907 57.228 58.200 -0.107 0.000 0.863 174 S CB 2.083 65.253 63.200 -0.050 0.000 1.121 174 S HN 0.629 nan 8.310 nan 0.000 0.479 175 M N 2.318 121.995 119.600 0.127 0.000 2.470 175 M HA 0.491 4.949 4.480 -0.037 0.000 0.285 175 M C -1.604 174.704 176.300 0.013 0.000 1.213 175 M CA -0.440 54.772 55.300 -0.147 0.000 0.901 175 M CB 2.040 34.246 32.600 -0.657 0.000 1.718 175 M HN 0.788 nan 8.290 nan 0.000 0.469 176 S N 2.072 117.790 115.700 0.029 0.000 2.501 176 S HA 0.750 5.198 4.470 -0.037 0.000 0.301 176 S C -0.836 173.809 174.600 0.074 0.000 1.096 176 S CA -0.626 57.696 58.200 0.204 0.000 1.063 176 S CB 1.920 65.328 63.200 0.347 0.000 1.042 176 S HN 0.672 nan 8.310 nan 0.000 0.494 177 S N 1.352 117.133 115.700 0.136 0.000 2.561 177 S HA 0.700 5.148 4.470 -0.037 0.000 0.303 177 S C -1.126 173.696 174.600 0.369 0.000 1.110 177 S CA -0.444 57.901 58.200 0.242 0.000 1.034 177 S CB 1.136 64.504 63.200 0.280 0.000 1.010 177 S HN 0.831 nan 8.310 nan 0.000 0.482 178 T N 4.916 119.595 114.554 0.209 0.000 2.840 178 T HA 0.455 4.783 4.350 -0.037 0.000 0.287 178 T C -1.184 173.381 174.700 -0.225 0.000 0.991 178 T CA -0.430 61.679 62.100 0.016 0.000 0.964 178 T CB 1.170 70.031 68.868 -0.011 0.000 0.954 178 T HN 0.513 nan 8.240 nan 0.000 0.438 179 L N 3.986 124.852 121.223 -0.594 0.000 2.280 179 L HA 0.592 4.910 4.340 -0.037 0.000 0.287 179 L C -0.307 176.328 176.870 -0.391 0.000 1.023 179 L CA 0.139 54.556 54.840 -0.704 0.000 0.819 179 L CB 0.902 42.150 42.059 -1.353 0.000 1.212 179 L HN 0.587 nan 8.230 nan 0.000 0.420 180 T N 6.581 120.993 114.554 -0.237 0.000 2.771 180 T HA 0.697 5.025 4.350 -0.037 0.000 0.281 180 T C -0.211 174.429 174.700 -0.100 0.000 0.982 180 T CA -0.288 61.719 62.100 -0.155 0.000 0.978 180 T CB 0.822 69.627 68.868 -0.105 0.000 0.930 180 T HN 0.472 nan 8.240 nan 0.000 0.447 181 L N 1.673 122.852 121.223 -0.073 0.000 2.277 181 L HA 0.646 4.964 4.340 -0.037 0.000 0.254 181 L C 0.761 177.635 176.870 0.007 0.000 1.044 181 L CA -1.432 53.408 54.840 0.000 0.000 0.842 181 L CB 1.917 44.028 42.059 0.085 0.000 1.422 181 L HN 0.617 nan 8.230 nan 0.000 0.422 182 T N -3.194 111.385 114.554 0.042 0.000 2.868 182 T HA 0.124 4.451 4.350 -0.037 0.000 0.292 182 T C 0.805 175.556 174.700 0.085 0.000 1.028 182 T CA -0.527 61.599 62.100 0.043 0.000 1.059 182 T CB 1.417 70.311 68.868 0.042 0.000 0.991 182 T HN 0.738 nan 8.240 nan 0.000 0.531 183 K N 0.571 121.013 120.400 0.070 0.000 2.063 183 K HA -0.203 4.095 4.320 -0.037 0.000 0.208 183 K C 1.320 178.005 176.600 0.141 0.000 1.048 183 K CA 1.935 58.293 56.287 0.118 0.000 0.928 183 K CB -0.331 32.213 32.500 0.073 0.000 0.713 183 K HN 0.625 nan 8.250 nan 0.000 0.442 184 D N 0.513 120.964 120.400 0.085 0.000 2.117 184 D HA -0.191 4.427 4.640 -0.037 0.000 0.197 184 D C 1.821 178.159 176.300 0.063 0.000 0.987 184 D CA 1.356 55.390 54.000 0.057 0.000 0.829 184 D CB -0.090 40.730 40.800 0.033 0.000 0.961 184 D HN 0.486 nan 8.370 nan 0.000 0.460 185 E N -0.761 119.500 120.200 0.101 0.000 2.046 185 E HA -0.212 4.116 4.350 -0.037 0.000 0.190 185 E C 2.124 178.866 176.600 0.236 0.000 0.982 185 E CA 0.467 56.948 56.400 0.134 0.000 0.800 185 E CB -0.256 29.537 29.700 0.156 0.000 0.756 185 E HN 0.278 nan 8.360 nan 0.000 0.449 186 Y N 1.847 122.237 120.300 0.150 0.000 2.114 186 Y HA -0.211 4.317 4.550 -0.037 0.000 0.282 186 Y C 1.574 177.603 175.900 0.214 0.000 1.165 186 Y CA 2.232 60.459 58.100 0.213 0.000 1.148 186 Y CB -0.127 38.363 38.460 0.051 0.000 0.972 186 Y HN 0.100 nan 8.280 nan 0.000 0.504 187 E N -0.213 119.975 120.200 -0.020 0.000 2.516 187 E HA -0.134 4.194 4.350 -0.037 0.000 0.199 187 E C 1.946 178.462 176.600 -0.140 0.000 1.069 187 E CA 0.274 56.591 56.400 -0.138 0.000 0.876 187 E CB -0.081 29.606 29.700 -0.022 0.000 0.843 187 E HN 0.451 nan 8.360 nan 0.000 0.530 188 R N 0.381 120.771 120.500 -0.183 0.000 2.246 188 R HA -0.001 4.317 4.340 -0.037 0.000 0.199 188 R C 0.400 176.382 176.300 -0.530 0.000 0.984 188 R CA 0.504 56.377 56.100 -0.378 0.000 1.015 188 R CB 0.353 30.342 30.300 -0.519 0.000 0.930 188 R HN 0.090 nan 8.270 nan 0.000 0.475 189 H N -1.489 117.552 119.070 -0.048 0.000 2.771 189 H HA 0.169 4.702 4.556 -0.037 0.000 0.367 189 H C -0.289 174.995 175.328 -0.074 0.000 1.172 189 H CA -0.740 55.246 56.048 -0.103 0.000 1.186 189 H CB 1.923 31.552 29.762 -0.221 0.000 1.790 189 H HN -0.031 nan 8.280 nan 0.000 0.556 190 N N -0.006 118.699 118.700 0.008 0.000 2.638 190 N HA -0.075 4.642 4.740 -0.037 0.000 0.220 190 N C 0.165 175.659 175.510 -0.028 0.000 1.031 190 N CA 0.277 53.337 53.050 0.017 0.000 1.062 190 N CB 0.250 38.735 38.487 -0.004 0.000 1.406 190 N HN 0.336 nan 8.380 nan 0.000 0.495 191 S N -0.151 115.446 115.700 -0.172 0.000 2.481 191 S HA 0.252 4.699 4.470 -0.037 0.000 0.276 191 S C -1.428 172.884 174.600 -0.480 0.000 1.247 191 S CA -0.271 57.792 58.200 -0.228 0.000 1.053 191 S CB -0.472 62.627 63.200 -0.168 0.000 0.925 191 S HN 0.264 nan 8.310 nan 0.000 0.491 192 Y N 2.731 122.765 120.300 -0.444 0.000 2.331 192 Y HA 0.408 4.936 4.550 -0.037 0.000 0.334 192 Y C 0.508 176.239 175.900 -0.282 0.000 0.960 192 Y CA -0.599 57.252 58.100 -0.414 0.000 1.130 192 Y CB 2.239 40.249 38.460 -0.749 0.000 1.164 192 Y HN 0.462 nan 8.280 nan 0.000 0.458 193 T N 2.637 117.217 114.554 0.045 0.000 2.886 193 T HA 0.300 4.627 4.350 -0.037 0.000 0.292 193 T C -1.404 173.217 174.700 -0.132 0.000 1.012 193 T CA -0.561 61.518 62.100 -0.034 0.000 0.982 193 T CB 1.208 70.029 68.868 -0.077 0.000 1.018 193 T HN 0.703 nan 8.240 nan 0.000 0.451 194 c N 3.965 122.369 118.600 -0.327 0.000 2.298 194 c HA 0.567 5.114 4.570 -0.037 0.000 0.323 194 c C -0.268 173.587 174.090 -0.393 0.000 1.284 194 c CA -0.436 55.488 56.329 -0.675 0.000 1.577 194 c CB -0.714 41.334 42.510 -0.770 0.000 2.249 194 c HN 0.894 nan 8.230 nan 0.000 0.497 195 E N 4.040 124.022 120.200 -0.363 0.000 2.165 195 E HA 0.559 4.887 4.350 -0.037 0.000 0.266 195 E C -0.648 175.827 176.600 -0.208 0.000 0.889 195 E CA -0.221 56.046 56.400 -0.220 0.000 0.756 195 E CB 1.845 31.455 29.700 -0.151 0.000 1.131 195 E HN 0.809 nan 8.360 nan 0.000 0.411 196 A N 2.946 125.665 122.820 -0.168 0.000 2.271 196 A HA 0.488 4.786 4.320 -0.037 0.000 0.317 196 A C -0.278 177.249 177.584 -0.094 0.000 1.245 196 A CA -0.505 51.440 52.037 -0.153 0.000 0.857 196 A CB 0.922 19.818 19.000 -0.173 0.000 1.175 196 A HN 0.460 nan 8.150 nan 0.000 0.512 197 T N 3.332 117.843 114.554 -0.071 0.000 2.770 197 T HA 0.489 4.816 4.350 -0.037 0.000 0.283 197 T C -0.635 174.075 174.700 0.016 0.000 0.988 197 T CA -0.098 61.986 62.100 -0.027 0.000 0.957 197 T CB 0.303 69.153 68.868 -0.030 0.000 0.930 197 T HN 0.717 nan 8.240 nan 0.000 0.443 198 H N 1.935 120.955 119.070 -0.084 0.000 2.851 198 H HA 0.313 4.847 4.556 -0.037 0.000 0.372 198 H C 0.893 176.205 175.328 -0.027 0.000 1.158 198 H CA -0.715 55.287 56.048 -0.078 0.000 1.159 198 H CB 1.942 31.639 29.762 -0.108 0.000 1.757 198 H HN 0.620 nan 8.280 nan 0.000 0.546 199 K N 1.263 121.337 120.400 -0.543 0.000 2.173 199 K HA -0.165 4.133 4.320 -0.037 0.000 0.207 199 K C 1.204 177.744 176.600 -0.100 0.000 1.046 199 K CA 2.321 58.427 56.287 -0.302 0.000 0.929 199 K CB -0.101 32.183 32.500 -0.360 0.000 0.720 199 K HN 0.652 nan 8.250 nan 0.000 0.453 200 T N -2.133 112.444 114.554 0.039 0.000 3.098 200 T HA -0.014 4.313 4.350 -0.037 0.000 0.266 200 T C 0.753 175.509 174.700 0.094 0.000 1.145 200 T CA 0.506 62.699 62.100 0.154 0.000 1.092 200 T CB 0.013 69.067 68.868 0.308 0.000 0.908 200 T HN 0.137 nan 8.240 nan 0.000 0.526 201 S N -0.919 114.819 115.700 0.063 0.000 2.542 201 S HA 0.414 4.862 4.470 -0.037 0.000 0.276 201 S C 0.678 175.286 174.600 0.014 0.000 1.148 201 S CA -0.053 58.169 58.200 0.036 0.000 0.886 201 S CB 1.530 64.754 63.200 0.041 0.000 1.109 201 S HN 0.157 nan 8.310 nan 0.000 0.458 202 T N 1.948 116.505 114.554 0.006 0.000 2.995 202 T HA 0.107 4.435 4.350 -0.037 0.000 0.269 202 T C 0.677 175.373 174.700 -0.006 0.000 1.091 202 T CA 1.440 63.538 62.100 -0.004 0.000 1.128 202 T CB -0.478 68.388 68.868 -0.003 0.000 0.891 202 T HN 0.801 nan 8.240 nan 0.000 0.492 203 S N 2.116 117.814 115.700 -0.002 0.000 2.489 203 S HA 0.660 5.108 4.470 -0.037 0.000 0.291 203 S C -2.906 171.688 174.600 -0.011 0.000 1.151 203 S CA -1.579 56.616 58.200 -0.008 0.000 1.082 203 S CB 1.368 64.564 63.200 -0.008 0.000 1.019 203 S HN 0.153 nan 8.310 nan 0.000 0.492 204 P HA 0.251 nan 4.420 nan 0.000 0.271 204 P C -0.593 176.683 177.300 -0.039 0.000 1.218 204 P CA -0.518 62.560 63.100 -0.036 0.000 0.780 204 P CB 0.322 31.992 31.700 -0.051 0.000 0.901 205 I N 2.684 123.225 120.570 -0.049 0.000 2.396 205 I HA 0.127 4.275 4.170 -0.037 0.000 0.289 205 I C 0.034 176.105 176.117 -0.078 0.000 1.056 205 I CA -0.175 61.093 61.300 -0.053 0.000 1.365 205 I CB 0.376 38.345 38.000 -0.052 0.000 1.407 205 I HN 0.027 nan 8.210 nan 0.000 0.509 206 V N 7.749 127.623 119.914 -0.067 0.000 2.448 206 V HA 0.473 4.570 4.120 -0.037 0.000 0.295 206 V C 0.091 176.141 176.094 -0.073 0.000 1.025 206 V CA -0.818 61.432 62.300 -0.082 0.000 0.859 206 V CB 2.046 33.829 31.823 -0.067 0.000 0.988 206 V HN 0.555 nan 8.190 nan 0.000 0.431 207 K N 2.663 123.007 120.400 -0.093 0.000 2.378 207 K HA 0.821 5.119 4.320 -0.037 0.000 0.252 207 K C -0.913 175.662 176.600 -0.041 0.000 0.931 207 K CA -0.439 55.810 56.287 -0.063 0.000 0.794 207 K CB 2.325 34.778 32.500 -0.079 0.000 1.181 207 K HN 0.735 nan 8.250 nan 0.000 0.425 208 S N 1.254 116.962 115.700 0.013 0.000 2.607 208 S HA 0.773 5.220 4.470 -0.037 0.000 0.273 208 S C -1.252 173.442 174.600 0.157 0.000 1.148 208 S CA -0.938 57.279 58.200 0.028 0.000 0.833 208 S CB 1.275 64.459 63.200 -0.027 0.000 1.130 208 S HN 0.517 nan 8.310 nan 0.000 0.470 209 F N -0.692 119.318 119.950 0.099 0.000 2.631 209 F HA 0.696 5.201 4.527 -0.037 0.000 0.308 209 F C -1.366 174.520 175.800 0.143 0.000 1.097 209 F CA -1.020 57.039 58.000 0.097 0.000 0.952 209 F CB 1.028 40.080 39.000 0.087 0.000 1.307 209 F HN 0.473 nan 8.300 nan 0.000 0.450 210 N N 2.043 120.925 118.700 0.303 0.000 2.444 210 N HA 0.335 5.053 4.740 -0.037 0.000 0.262 210 N C 0.555 176.270 175.510 0.343 0.000 0.974 210 N CA -0.907 52.267 53.050 0.208 0.000 0.933 210 N CB 1.960 40.516 38.487 0.115 0.000 1.137 210 N HN 0.683 nan 8.380 nan 0.000 0.498 211 R N 2.064 122.777 120.500 0.354 0.000 2.127 211 R HA -0.152 4.166 4.340 -0.037 0.000 0.238 211 R C 0.697 177.091 176.300 0.156 0.000 1.134 211 R CA 1.421 57.705 56.100 0.306 0.000 0.975 211 R CB 0.027 30.420 30.300 0.155 0.000 0.865 211 R HN 0.536 nan 8.270 nan 0.000 0.447 212 N N 1.034 119.800 118.700 0.110 0.000 2.443 212 N HA -0.164 4.553 4.740 -0.037 0.000 0.184 212 N C 0.615 176.165 175.510 0.067 0.000 1.037 212 N CA 1.442 54.531 53.050 0.065 0.000 0.896 212 N CB 0.029 38.542 38.487 0.043 0.000 0.959 212 N HN 0.588 nan 8.380 nan 0.000 0.442 213 E N -1.051 119.205 120.200 0.092 0.000 2.501 213 E HA 0.291 4.619 4.350 -0.037 0.000 0.200 213 E C -0.244 176.402 176.600 0.077 0.000 1.016 213 E CA -0.357 56.088 56.400 0.075 0.000 0.921 213 E CB -0.285 29.459 29.700 0.072 0.000 1.034 213 E HN 0.027 nan 8.360 nan 0.000 0.468 214 C N 0.000 119.356 119.300 0.093 0.000 2.653 214 C HA 0.000 4.438 4.460 -0.037 0.000 0.325 214 C CA 0.000 59.059 59.018 0.069 0.000 1.963 214 C CB 0.000 27.761 27.740 0.035 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568