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 1s5h_1_A DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FSCRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYCQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVCFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTCEATHKT DATA SEQUENCE STSPIVKSFN R 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 0.000 176.293 176.300 -0.012 0.000 2.045 1 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 1 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 2 I N 1.688 122.243 120.570 -0.025 0.000 2.436 2 I HA 0.135 4.305 4.170 0.000 0.000 0.289 2 I C -0.110 175.988 176.117 -0.031 0.000 1.083 2 I CA -0.475 60.811 61.300 -0.023 0.000 1.372 2 I CB 0.351 38.330 38.000 -0.035 0.000 1.408 2 I HN 0.221 nan 8.210 nan 0.000 0.516 3 L N 8.678 129.895 121.223 -0.010 0.000 2.276 3 L HA 0.388 4.728 4.340 0.000 0.000 0.286 3 L C -0.799 176.070 176.870 -0.001 0.000 1.061 3 L CA -0.165 54.674 54.840 -0.002 0.000 0.807 3 L CB 0.902 42.969 42.059 0.012 0.000 1.177 3 L HN 0.346 nan 8.230 nan 0.000 0.429 4 L N 5.045 126.265 121.223 -0.005 0.000 2.298 4 L HA 0.494 4.834 4.340 0.000 0.000 0.284 4 L C -0.018 176.869 176.870 0.029 0.000 1.013 4 L CA 0.056 54.891 54.840 -0.008 0.000 0.824 4 L CB 1.328 43.351 42.059 -0.059 0.000 1.221 4 L HN 0.634 nan 8.230 nan 0.000 0.418 5 T N 3.750 118.333 114.554 0.048 0.000 2.743 5 T HA 0.406 4.756 4.350 0.000 0.000 0.292 5 T C -0.008 174.747 174.700 0.092 0.000 0.972 5 T CA -0.408 61.732 62.100 0.066 0.000 0.967 5 T CB 0.616 69.522 68.868 0.064 0.000 0.926 5 T HN 0.388 nan 8.240 nan 0.000 0.459 6 Q N 2.285 122.145 119.800 0.099 0.000 2.394 6 Q HA 0.539 4.879 4.340 0.000 0.000 0.259 6 Q C -0.635 175.441 176.000 0.126 0.000 1.021 6 Q CA -0.459 55.428 55.803 0.140 0.000 0.805 6 Q CB 1.463 30.286 28.738 0.142 0.000 1.226 6 Q HN 0.601 nan 8.270 nan 0.000 0.476 7 S N 3.221 118.999 115.700 0.129 0.000 2.547 7 S HA 0.652 5.122 4.470 0.000 0.000 0.281 7 S C -2.522 172.133 174.600 0.092 0.000 1.118 7 S CA -1.270 56.988 58.200 0.097 0.000 0.947 7 S CB 1.241 64.484 63.200 0.072 0.000 1.053 7 S HN 0.395 nan 8.310 nan 0.000 0.482 8 P HA 0.335 nan 4.420 nan 0.000 0.274 8 P C 0.467 177.820 177.300 0.089 0.000 1.246 8 P CA -0.445 62.693 63.100 0.064 0.000 0.795 8 P CB 0.904 32.627 31.700 0.038 0.000 1.006 9 A N 1.768 124.633 122.820 0.075 0.000 2.066 9 A HA 0.080 4.400 4.320 0.000 0.000 0.218 9 A C 1.198 178.837 177.584 0.092 0.000 1.157 9 A CA 0.920 53.004 52.037 0.078 0.000 0.670 9 A CB -0.582 18.452 19.000 0.057 0.000 0.804 9 A HN 0.559 nan 8.150 nan 0.000 0.453 10 I N -0.557 120.063 120.570 0.083 0.000 2.619 10 I HA 0.403 4.573 4.170 0.000 0.000 0.292 10 I C -1.590 174.566 176.117 0.065 0.000 1.100 10 I CA -0.796 60.558 61.300 0.090 0.000 1.043 10 I CB 2.291 40.336 38.000 0.074 0.000 1.239 10 I HN -0.068 nan 8.210 nan 0.000 0.420 11 L N 4.446 125.708 121.223 0.065 0.000 2.376 11 L HA 0.510 4.850 4.340 0.000 0.000 0.275 11 L C -0.516 176.354 176.870 -0.001 0.000 0.987 11 L CA -0.135 54.695 54.840 -0.018 0.000 0.828 11 L CB 1.867 43.836 42.059 -0.150 0.000 1.249 11 L HN 0.491 nan 8.230 nan 0.000 0.409 12 S N 2.731 118.427 115.700 -0.007 0.000 2.451 12 S HA 0.851 5.321 4.470 0.000 0.000 0.301 12 S C -0.785 173.803 174.600 -0.020 0.000 1.116 12 S CA -0.548 57.662 58.200 0.018 0.000 1.093 12 S CB 2.021 65.249 63.200 0.047 0.000 1.017 12 S HN 0.440 nan 8.310 nan 0.000 0.482 13 V N 2.401 122.304 119.914 -0.019 0.000 3.114 13 V HA 0.644 4.764 4.120 0.000 0.000 0.308 13 V C -0.596 175.478 176.094 -0.032 0.000 1.168 13 V CA -0.520 61.752 62.300 -0.046 0.000 1.015 13 V CB 2.519 34.287 31.823 -0.091 0.000 1.050 13 V HN 0.837 nan 8.190 nan 0.000 0.433 14 S N 5.041 120.716 115.700 -0.041 0.000 2.610 14 S HA 0.515 4.985 4.470 0.000 0.000 0.273 14 S C -2.686 171.881 174.600 -0.056 0.000 1.274 14 S CA -0.800 57.373 58.200 -0.045 0.000 1.023 14 S CB 1.273 64.449 63.200 -0.039 0.000 0.962 14 S HN 0.818 nan 8.310 nan 0.000 0.523 15 P HA 0.119 nan 4.420 nan 0.000 0.264 15 P C 0.818 178.083 177.300 -0.058 0.000 1.193 15 P CA 0.779 63.842 63.100 -0.061 0.000 0.763 15 P CB 0.195 31.855 31.700 -0.066 0.000 0.810 16 G N 0.359 109.122 108.800 -0.062 0.000 2.241 16 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 16 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 16 G C 0.311 175.167 174.900 -0.073 0.000 0.998 16 G CA 0.357 45.419 45.100 -0.063 0.000 0.621 16 G HN 0.910 nan 8.290 nan 0.000 0.519 17 E N 0.638 120.792 120.200 -0.077 0.000 2.374 17 E HA 0.705 5.055 4.350 0.000 0.000 0.260 17 E C 0.413 176.946 176.600 -0.111 0.000 1.101 17 E CA 0.160 56.509 56.400 -0.085 0.000 0.907 17 E CB 0.404 30.056 29.700 -0.080 0.000 1.014 17 E HN 0.795 nan 8.360 nan 0.000 0.427 18 R N 0.466 120.896 120.500 -0.116 0.000 2.357 18 R HA 0.499 4.839 4.340 0.000 0.000 0.296 18 R C -0.820 175.375 176.300 -0.176 0.000 1.052 18 R CA -0.197 55.818 56.100 -0.142 0.000 0.988 18 R CB 0.952 31.181 30.300 -0.119 0.000 1.025 18 R HN 0.429 nan 8.270 nan 0.000 0.469 19 V N 2.935 122.709 119.914 -0.233 0.000 2.823 19 V HA 0.548 4.668 4.120 0.000 0.000 0.312 19 V C -1.198 174.651 176.094 -0.409 0.000 1.072 19 V CA -0.368 61.727 62.300 -0.340 0.000 0.937 19 V CB 2.607 34.177 31.823 -0.422 0.000 1.013 19 V HN 0.895 nan 8.190 nan 0.000 0.430 20 S N 5.222 120.636 115.700 -0.477 0.000 2.594 20 S HA 0.700 5.170 4.470 0.000 0.000 0.296 20 S C -1.185 173.129 174.600 -0.477 0.000 1.124 20 S CA -0.260 57.710 58.200 -0.382 0.000 1.011 20 S CB 1.253 64.337 63.200 -0.194 0.000 1.016 20 S HN 0.512 nan 8.310 nan 0.000 0.485 21 F N 1.564 121.396 119.950 -0.197 0.000 2.421 21 F HA 0.510 5.037 4.527 0.000 0.000 0.337 21 F C 0.905 176.755 175.800 0.084 0.000 1.105 21 F CA -0.571 57.380 58.000 -0.082 0.000 1.049 21 F CB 1.371 40.280 39.000 -0.151 0.000 1.139 21 F HN 0.335 nan 8.300 nan 0.000 0.479 22 S N 1.629 117.537 115.700 0.347 0.000 2.525 22 S HA 0.540 5.010 4.470 0.000 0.000 0.290 22 S C -0.982 173.886 174.600 0.446 0.000 1.152 22 S CA -0.693 57.715 58.200 0.347 0.000 1.072 22 S CB 1.537 64.852 63.200 0.192 0.000 1.027 22 S HN 0.792 nan 8.310 nan 0.000 0.500 23 C N 2.970 122.536 119.300 0.444 0.000 2.432 23 C HA 0.812 5.272 4.460 0.000 0.000 0.334 23 C C -0.018 175.146 174.990 0.291 0.000 1.155 23 C CA -0.320 58.874 59.018 0.293 0.000 1.335 23 C CB -0.337 27.468 27.740 0.108 0.000 1.964 23 C HN 1.043 nan 8.230 nan 0.000 0.444 24 R N 3.658 124.270 120.500 0.188 0.000 2.393 24 R HA 0.892 5.232 4.340 0.000 0.000 0.315 24 R C -0.052 176.327 176.300 0.130 0.000 0.952 24 R CA 0.298 56.501 56.100 0.172 0.000 0.842 24 R CB 1.089 31.457 30.300 0.113 0.000 1.163 24 R HN 1.782 nan 8.270 nan 0.000 0.450 25 A N 1.270 124.189 122.820 0.166 0.000 2.327 25 A HA 0.487 4.807 4.320 0.000 0.000 0.283 25 A C 1.419 179.047 177.584 0.074 0.000 1.127 25 A CA 0.150 52.246 52.037 0.099 0.000 0.810 25 A CB 0.628 19.705 19.000 0.127 0.000 1.066 25 A HN 1.582 nan 8.150 nan 0.000 0.492 26 S N 0.882 116.608 115.700 0.045 0.000 2.500 26 S HA -0.023 4.447 4.470 0.000 0.000 0.239 26 S C 0.566 175.190 174.600 0.039 0.000 0.989 26 S CA 1.105 59.327 58.200 0.037 0.000 0.951 26 S CB -0.588 62.628 63.200 0.026 0.000 0.759 26 S HN 0.935 nan 8.310 nan 0.000 0.523 27 Q N -0.591 119.237 119.800 0.047 0.000 2.575 27 Q HA 0.554 4.894 4.340 0.000 0.000 0.290 27 Q C -1.119 174.921 176.000 0.066 0.000 0.963 27 Q CA -0.908 54.923 55.803 0.048 0.000 0.783 27 Q CB 1.001 29.762 28.738 0.039 0.000 1.467 27 Q HN -0.020 nan 8.270 nan 0.000 0.402 28 S N 0.703 116.440 115.700 0.063 0.000 2.525 28 S HA 0.243 4.713 4.470 0.000 0.000 0.285 28 S C 0.460 175.115 174.600 0.092 0.000 1.283 28 S CA -0.255 57.993 58.200 0.080 0.000 1.072 28 S CB -0.319 62.915 63.200 0.057 0.000 0.867 28 S HN 0.564 nan 8.310 nan 0.000 0.492 29 I N 2.626 123.280 120.570 0.140 0.000 3.621 29 I HA 0.511 4.681 4.170 0.000 0.000 0.325 29 I C 0.981 177.185 176.117 0.144 0.000 1.554 29 I CA -0.418 60.946 61.300 0.106 0.000 1.053 29 I CB -0.289 37.728 38.000 0.029 0.000 1.302 29 I HN 0.825 nan 8.210 nan 0.000 0.518 30 G N 3.014 111.913 108.800 0.165 0.000 2.660 30 G HA2 -0.415 3.545 3.960 0.000 0.000 0.321 30 G HA3 -0.415 3.545 3.960 0.000 0.000 0.321 30 G C 0.677 175.745 174.900 0.280 0.000 1.246 30 G CA 1.329 46.529 45.100 0.167 0.000 1.000 30 G HN 0.767 nan 8.290 nan 0.000 0.550 31 T N -2.566 112.128 114.554 0.233 0.000 3.252 31 T HA 0.434 4.784 4.350 0.000 0.000 0.286 31 T C 0.078 174.835 174.700 0.095 0.000 1.013 31 T CA 0.764 63.036 62.100 0.286 0.000 0.914 31 T CB 0.601 69.624 68.868 0.259 0.000 1.131 31 T HN 0.332 nan 8.240 nan 0.000 0.529 32 D N 1.910 122.280 120.400 -0.051 0.000 3.032 32 D HA 0.321 4.961 4.640 0.000 0.000 0.241 32 D C -0.419 175.395 176.300 -0.810 0.000 1.196 32 D CA -0.076 53.724 54.000 -0.334 0.000 0.927 32 D CB 0.011 40.722 40.800 -0.148 0.000 1.129 32 D HN 0.404 nan 8.370 nan 0.000 0.458 33 I N 0.727 120.716 120.570 -0.967 0.000 2.569 33 I HA 0.217 4.387 4.170 0.000 0.000 0.296 33 I C -0.804 174.650 176.117 -1.104 0.000 1.028 33 I CA -0.641 59.986 61.300 -1.121 0.000 1.082 33 I CB 1.529 38.715 38.000 -1.355 0.000 1.264 33 I HN 0.033 nan 8.210 nan 0.000 0.429 34 H N 4.419 123.152 119.070 -0.563 0.000 2.768 34 H HA 0.365 4.921 4.556 0.000 0.000 0.371 34 H C -1.699 173.319 175.328 -0.518 0.000 1.151 34 H CA -0.584 55.191 56.048 -0.454 0.000 1.165 34 H CB 1.246 30.733 29.762 -0.457 0.000 1.722 34 H HN 0.539 nan 8.280 nan 0.000 0.543 35 W N 1.642 122.775 121.300 -0.280 0.000 2.632 35 W HA 0.445 5.105 4.660 0.000 0.000 0.328 35 W C -0.892 175.362 176.519 -0.441 0.000 1.044 35 W CA -0.505 56.722 57.345 -0.197 0.000 1.225 35 W CB 1.062 30.486 29.460 -0.059 0.000 1.396 35 W HN 0.399 nan 8.180 nan 0.000 0.499 36 Y N 1.083 121.567 120.300 0.307 0.000 2.485 36 Y HA 0.378 4.928 4.550 0.000 0.000 0.345 36 Y C -0.050 175.898 175.900 0.079 0.000 0.998 36 Y CA -1.431 56.763 58.100 0.156 0.000 1.059 36 Y CB 1.999 40.532 38.460 0.120 0.000 1.234 36 Y HN 0.296 nan 8.280 nan 0.000 0.461 37 Q N 2.800 122.629 119.800 0.048 0.000 2.322 37 Q HA 0.365 4.705 4.340 0.000 0.000 0.265 37 Q C -1.490 174.420 176.000 -0.151 0.000 0.985 37 Q CA -0.830 54.808 55.803 -0.275 0.000 0.849 37 Q CB 1.703 30.239 28.738 -0.337 0.000 1.274 37 Q HN 0.825 nan 8.270 nan 0.000 0.449 38 Q N 4.453 124.145 119.800 -0.180 0.000 2.320 38 Q HA 0.364 4.704 4.340 0.000 0.000 0.268 38 Q C -1.146 174.799 176.000 -0.092 0.000 1.023 38 Q CA -0.496 55.266 55.803 -0.069 0.000 0.744 38 Q CB 1.291 30.057 28.738 0.046 0.000 1.246 38 Q HN 0.626 nan 8.270 nan 0.000 0.462 39 R N 1.097 121.550 120.500 -0.077 0.000 2.577 39 R HA 0.318 4.658 4.340 0.000 0.000 0.269 39 R C -0.183 176.101 176.300 -0.027 0.000 1.084 39 R CA -0.440 55.630 56.100 -0.051 0.000 1.163 39 R CB 0.712 30.988 30.300 -0.039 0.000 1.100 39 R HN 0.544 nan 8.270 nan 0.000 0.547 40 T N 3.319 117.864 114.554 -0.015 0.000 2.849 40 T HA -0.075 4.275 4.350 0.000 0.000 0.289 40 T C 0.588 175.281 174.700 -0.012 0.000 1.010 40 T CA 0.419 62.516 62.100 -0.005 0.000 1.161 40 T CB -0.161 68.706 68.868 -0.002 0.000 0.989 40 T HN 0.644 nan 8.240 nan 0.000 0.523 41 N N 0.229 118.923 118.700 -0.010 0.000 2.713 41 N HA -0.146 4.594 4.740 0.000 0.000 0.251 41 N C 0.411 175.906 175.510 -0.026 0.000 1.117 41 N CA 1.364 54.403 53.050 -0.017 0.000 0.770 41 N CB -1.176 37.303 38.487 -0.013 0.000 1.137 41 N HN 0.848 nan 8.380 nan 0.000 0.566 42 G N -0.637 108.144 108.800 -0.031 0.000 2.537 42 G HA2 0.636 4.596 3.960 0.000 0.000 0.323 42 G HA3 0.636 4.596 3.960 0.000 0.000 0.323 42 G C -0.038 174.832 174.900 -0.051 0.000 1.207 42 G CA 0.171 45.248 45.100 -0.037 0.000 0.976 42 G HN 0.217 nan 8.290 nan 0.000 0.487 43 S N 0.064 115.732 115.700 -0.054 0.000 2.646 43 S HA 0.642 5.112 4.470 0.000 0.000 0.276 43 S C -2.667 171.890 174.600 -0.071 0.000 1.222 43 S CA -1.138 57.018 58.200 -0.074 0.000 1.014 43 S CB 1.526 64.687 63.200 -0.066 0.000 0.991 43 S HN 0.337 nan 8.310 nan 0.000 0.533 44 P HA 0.242 nan 4.420 nan 0.000 0.267 44 P C -0.646 176.673 177.300 0.032 0.000 1.200 44 P CA -0.162 62.899 63.100 -0.065 0.000 0.772 44 P CB 0.341 31.909 31.700 -0.221 0.000 0.855 45 R N 2.617 123.184 120.500 0.112 0.000 2.538 45 R HA 0.384 4.724 4.340 0.000 0.000 0.292 45 R C -1.149 175.227 176.300 0.127 0.000 1.008 45 R CA -1.071 55.087 56.100 0.096 0.000 0.896 45 R CB 0.763 31.058 30.300 -0.009 0.000 1.187 45 R HN 0.321 nan 8.270 nan 0.000 0.440 46 L N 5.635 126.921 121.223 0.105 0.000 2.513 46 L HA 0.076 4.416 4.340 0.000 0.000 0.272 46 L C -0.132 176.639 176.870 -0.166 0.000 1.187 46 L CA 0.815 55.569 54.840 -0.143 0.000 0.895 46 L CB 0.570 42.564 42.059 -0.108 0.000 1.147 46 L HN 0.858 nan 8.230 nan 0.000 0.483 47 L N 5.326 126.425 121.223 -0.207 0.000 2.433 47 L HA 0.319 4.659 4.340 0.000 0.000 0.200 47 L C -0.082 176.734 176.870 -0.090 0.000 1.059 47 L CA 0.007 54.735 54.840 -0.187 0.000 0.835 47 L CB 0.200 42.137 42.059 -0.203 0.000 1.076 47 L HN 0.441 nan 8.230 nan 0.000 0.481 48 I N 0.824 121.381 120.570 -0.022 0.000 2.656 48 I HA 0.260 4.430 4.170 0.000 0.000 0.292 48 I C -0.778 175.388 176.117 0.081 0.000 1.144 48 I CA -0.490 60.854 61.300 0.074 0.000 1.038 48 I CB 2.038 40.142 38.000 0.174 0.000 1.244 48 I HN 0.148 nan 8.210 nan 0.000 0.420 49 K N 4.022 124.493 120.400 0.118 0.000 2.267 49 K HA 0.558 4.878 4.320 0.000 0.000 0.246 49 K C -0.988 175.793 176.600 0.301 0.000 0.954 49 K CA -0.686 55.721 56.287 0.200 0.000 0.824 49 K CB 1.511 34.063 32.500 0.085 0.000 1.167 49 K HN 0.413 nan 8.250 nan 0.000 0.431 50 Y N 1.076 121.549 120.300 0.288 0.000 3.037 50 Y HA -0.355 4.195 4.550 0.000 0.000 0.204 50 Y C 1.114 177.053 175.900 0.065 0.000 1.275 50 Y CA 0.987 59.120 58.100 0.056 0.000 1.066 50 Y CB -2.106 36.416 38.460 0.104 0.000 1.305 50 Y HN 1.066 nan 8.280 nan 0.000 0.499 51 A N -1.410 121.483 122.820 0.122 0.000 3.292 51 A HA -0.427 3.893 4.320 0.000 0.000 0.241 51 A C 1.731 179.484 177.584 0.283 0.000 0.569 51 A CA 2.881 55.081 52.037 0.272 0.000 1.149 51 A CB -2.046 17.183 19.000 0.382 0.000 1.321 51 A HN 1.656 nan 8.150 nan 0.000 0.679 52 S N -1.223 114.609 115.700 0.220 0.000 2.820 52 S HA 0.319 4.789 4.470 0.000 0.000 0.265 52 S C -0.096 174.584 174.600 0.134 0.000 1.043 52 S CA 0.492 58.790 58.200 0.162 0.000 1.245 52 S CB 0.061 63.342 63.200 0.134 0.000 1.187 52 S HN 0.662 nan 8.310 nan 0.000 0.673 53 E N 3.390 123.683 120.200 0.155 0.000 2.290 53 E HA 0.364 4.714 4.350 0.000 0.000 0.277 53 E C -0.126 176.536 176.600 0.102 0.000 1.035 53 E CA -0.186 56.289 56.400 0.125 0.000 0.873 53 E CB 1.025 30.815 29.700 0.149 0.000 1.029 53 E HN 0.559 nan 8.360 nan 0.000 0.419 54 S N 3.377 119.122 115.700 0.076 0.000 2.585 54 S HA 0.318 4.788 4.470 0.000 0.000 0.273 54 S C 0.255 174.881 174.600 0.042 0.000 1.339 54 S CA -0.728 57.507 58.200 0.059 0.000 1.028 54 S CB 0.775 64.009 63.200 0.056 0.000 0.906 54 S HN 0.326 nan 8.310 nan 0.000 0.528 55 I N 1.990 122.573 120.570 0.022 0.000 2.493 55 I HA 0.325 4.495 4.170 0.000 0.000 0.298 55 I C 0.688 176.809 176.117 0.005 0.000 0.998 55 I CA -0.620 60.684 61.300 0.005 0.000 1.137 55 I CB 1.579 39.564 38.000 -0.024 0.000 1.310 55 I HN 0.954 nan 8.210 nan 0.000 0.445 56 S N 2.761 118.465 115.700 0.007 0.000 2.549 56 S HA 0.510 4.981 4.470 0.000 0.000 0.279 56 S C 0.982 175.583 174.600 0.002 0.000 1.321 56 S CA 0.349 58.554 58.200 0.009 0.000 1.054 56 S CB 1.155 64.361 63.200 0.010 0.000 0.899 56 S HN 1.321 nan 8.310 nan 0.000 0.497 57 G N 1.990 110.795 108.800 0.008 0.000 2.232 57 G HA2 -0.192 3.768 3.960 0.000 0.000 0.226 57 G HA3 -0.192 3.768 3.960 0.000 0.000 0.226 57 G C -0.030 174.872 174.900 0.002 0.000 0.996 57 G CA -0.063 45.040 45.100 0.004 0.000 0.626 57 G HN 0.689 nan 8.290 nan 0.000 0.509 58 I N 2.661 123.228 120.570 -0.004 0.000 2.342 58 I HA 0.350 4.520 4.170 0.000 0.000 0.291 58 I C -1.587 174.579 176.117 0.081 0.000 1.010 58 I CA -2.858 58.432 61.300 -0.016 0.000 1.308 58 I CB 0.437 38.385 38.000 -0.086 0.000 1.400 58 I HN -0.102 nan 8.210 nan 0.000 0.488 59 P HA 0.046 nan 4.420 nan 0.000 0.266 59 P C 0.897 178.337 177.300 0.232 0.000 1.186 59 P CA 0.312 63.544 63.100 0.220 0.000 0.767 59 P CB 0.610 32.499 31.700 0.315 0.000 0.820 60 S N 2.843 118.620 115.700 0.127 0.000 2.474 60 S HA -0.173 4.297 4.470 0.000 0.000 0.235 60 S C 1.569 176.207 174.600 0.063 0.000 0.997 60 S CA 0.984 59.237 58.200 0.089 0.000 0.949 60 S CB -0.685 62.544 63.200 0.047 0.000 0.766 60 S HN 0.600 nan 8.310 nan 0.000 0.517 61 R N -0.751 119.763 120.500 0.024 0.000 2.316 61 R HA 0.177 4.517 4.340 0.000 0.000 0.202 61 R C -0.680 175.500 176.300 -0.199 0.000 1.029 61 R CA 0.066 56.099 56.100 -0.112 0.000 1.018 61 R CB -0.525 29.654 30.300 -0.201 0.000 0.888 61 R HN 0.331 nan 8.270 nan 0.000 0.471 62 F N 1.957 121.899 119.950 -0.013 0.000 2.410 62 F HA 0.315 4.842 4.527 0.000 0.000 0.349 62 F C 0.378 176.157 175.800 -0.037 0.000 1.117 62 F CA -0.184 57.799 58.000 -0.028 0.000 1.104 62 F CB 1.668 40.664 39.000 -0.008 0.000 1.122 62 F HN 0.107 nan 8.300 nan 0.000 0.483 63 S N 1.694 117.453 115.700 0.098 0.000 2.579 63 S HA 0.941 5.411 4.470 0.000 0.000 0.272 63 S C -0.739 173.853 174.600 -0.013 0.000 1.141 63 S CA -0.788 57.439 58.200 0.045 0.000 0.843 63 S CB 1.767 64.977 63.200 0.016 0.000 1.122 63 S HN 0.895 nan 8.310 nan 0.000 0.468 64 G N 0.100 108.909 108.800 0.015 0.000 2.605 64 G HA2 0.804 4.764 3.960 0.000 0.000 0.296 64 G HA3 0.804 4.764 3.960 0.000 0.000 0.296 64 G C -0.782 174.172 174.900 0.091 0.000 1.304 64 G CA -0.367 44.741 45.100 0.014 0.000 0.941 64 G HN 1.735 nan 8.290 nan 0.000 0.475 65 S N -1.405 114.379 115.700 0.139 0.000 2.643 65 S HA 0.938 5.409 4.470 0.000 0.000 0.270 65 S C -0.067 174.628 174.600 0.159 0.000 1.166 65 S CA 0.196 58.472 58.200 0.126 0.000 0.815 65 S CB 1.507 64.738 63.200 0.052 0.000 1.139 65 S HN 2.741 nan 8.310 nan 0.000 0.472 66 G N -0.072 108.756 108.800 0.046 0.000 2.555 66 G HA2 0.448 4.408 3.960 0.000 0.000 0.686 66 G HA3 0.448 4.408 3.960 0.000 0.000 0.686 66 G C -0.497 174.274 174.900 -0.215 0.000 1.275 66 G CA 0.146 45.156 45.100 -0.149 0.000 0.871 66 G HN 2.468 nan 8.290 nan 0.000 0.603 67 S N -0.718 114.689 115.700 -0.487 0.000 2.578 67 S HA 0.997 5.467 4.470 0.000 0.000 0.272 67 S C 0.944 175.320 174.600 -0.373 0.000 1.145 67 S CA 0.766 58.794 58.200 -0.287 0.000 0.835 67 S CB 1.351 64.528 63.200 -0.038 0.000 1.104 67 S HN 3.216 nan 8.310 nan 0.000 0.458 68 G N 1.595 110.340 108.800 -0.092 0.000 2.972 68 G HA2 -0.268 3.692 3.960 0.000 0.000 0.265 68 G HA3 -0.268 3.692 3.960 0.000 0.000 0.265 68 G C 0.857 175.779 174.900 0.038 0.000 1.506 68 G CA 1.177 46.258 45.100 -0.032 0.000 1.016 68 G HN 2.249 nan 8.290 nan 0.000 0.563 69 T N -2.440 112.071 114.554 -0.072 0.000 2.959 69 T HA 0.393 4.743 4.350 0.000 0.000 0.254 69 T C 0.170 174.879 174.700 0.014 0.000 1.003 69 T CA 1.102 63.245 62.100 0.072 0.000 0.950 69 T CB 0.746 69.642 68.868 0.046 0.000 1.090 69 T HN 0.463 nan 8.240 nan 0.000 0.503 70 D N 0.940 121.142 120.400 -0.329 0.000 2.308 70 D HA 0.556 5.196 4.640 0.000 0.000 0.242 70 D C -1.432 174.508 176.300 -0.600 0.000 1.059 70 D CA -0.259 53.590 54.000 -0.252 0.000 0.830 70 D CB 1.586 42.312 40.800 -0.124 0.000 1.161 70 D HN 0.203 nan 8.370 nan 0.000 0.494 71 F N 0.129 120.165 119.950 0.144 0.000 2.588 71 F HA 0.441 4.968 4.527 0.000 0.000 0.314 71 F C 0.475 176.477 175.800 0.337 0.000 1.069 71 F CA -0.613 57.529 58.000 0.237 0.000 0.931 71 F CB 2.270 41.435 39.000 0.276 0.000 1.260 71 F HN -0.079 nan 8.300 nan 0.000 0.465 72 T N 2.737 117.562 114.554 0.451 0.000 2.916 72 T HA 0.545 4.895 4.350 0.000 0.000 0.298 72 T C -1.719 172.937 174.700 -0.074 0.000 1.031 72 T CA -0.465 61.764 62.100 0.214 0.000 0.993 72 T CB 1.855 70.767 68.868 0.074 0.000 1.045 72 T HN 0.463 nan 8.240 nan 0.000 0.454 73 L N 2.758 123.684 121.223 -0.495 0.000 2.305 73 L HA 0.766 5.106 4.340 0.000 0.000 0.284 73 L C -0.556 176.167 176.870 -0.245 0.000 1.013 73 L CA 0.122 54.477 54.840 -0.810 0.000 0.819 73 L CB 1.349 42.350 42.059 -1.763 0.000 1.227 73 L HN 0.604 nan 8.230 nan 0.000 0.417 74 S N 5.516 121.114 115.700 -0.170 0.000 2.532 74 S HA 0.712 5.182 4.470 0.000 0.000 0.301 74 S C -0.566 173.942 174.600 -0.154 0.000 1.083 74 S CA -0.471 57.650 58.200 -0.132 0.000 1.025 74 S CB 1.449 64.578 63.200 -0.120 0.000 1.056 74 S HN 0.524 nan 8.310 nan 0.000 0.494 75 I N 2.757 123.193 120.570 -0.223 0.000 2.418 75 I HA 0.313 4.483 4.170 0.000 0.000 0.287 75 I C -0.634 175.314 176.117 -0.282 0.000 1.008 75 I CA -0.664 60.405 61.300 -0.386 0.000 1.104 75 I CB 1.740 39.474 38.000 -0.444 0.000 1.264 75 I HN 0.460 nan 8.210 nan 0.000 0.438 76 N N 3.860 122.406 118.700 -0.257 0.000 2.408 76 N HA 0.178 4.918 4.740 0.000 0.000 0.257 76 N C -0.190 175.219 175.510 -0.168 0.000 1.064 76 N CA 0.650 53.596 53.050 -0.173 0.000 0.952 76 N CB 0.684 39.096 38.487 -0.125 0.000 1.093 76 N HN 0.590 nan 8.380 nan 0.000 0.490 77 S N 1.294 116.910 115.700 -0.140 0.000 3.590 77 S HA -0.167 4.303 4.470 0.000 0.000 0.527 77 S C -0.198 174.323 174.600 -0.131 0.000 0.745 77 S CA 0.189 58.320 58.200 -0.115 0.000 1.392 77 S CB -1.844 61.303 63.200 -0.089 0.000 0.906 77 S HN 0.671 nan 8.310 nan 0.000 0.760 78 V N 3.898 123.735 119.914 -0.129 0.000 2.715 78 V HA 0.685 4.805 4.120 0.000 0.000 0.299 78 V C 0.455 176.509 176.094 -0.067 0.000 1.054 78 V CA 0.883 63.115 62.300 -0.113 0.000 1.077 78 V CB 0.631 32.397 31.823 -0.096 0.000 0.972 78 V HN 0.868 nan 8.190 nan 0.000 0.484 79 E N 2.268 122.445 120.200 -0.038 0.000 2.423 79 E HA 0.523 4.873 4.350 0.000 0.000 0.269 79 E C 0.517 177.122 176.600 0.010 0.000 0.948 79 E CA -0.054 56.336 56.400 -0.018 0.000 0.802 79 E CB 1.576 31.268 29.700 -0.013 0.000 1.339 79 E HN 0.391 nan 8.360 nan 0.000 0.445 80 S N 0.376 116.075 115.700 -0.000 0.000 2.380 80 S HA -0.285 4.185 4.470 0.000 0.000 0.229 80 S C 1.581 176.200 174.600 0.032 0.000 1.043 80 S CA 2.143 60.344 58.200 0.002 0.000 1.038 80 S CB -0.591 62.597 63.200 -0.020 0.000 0.872 80 S HN 0.730 nan 8.310 nan 0.000 0.456 81 E N 1.120 121.348 120.200 0.047 0.000 2.333 81 E HA -0.168 4.182 4.350 0.000 0.000 0.198 81 E C 0.611 177.292 176.600 0.135 0.000 1.007 81 E CA 1.237 57.680 56.400 0.072 0.000 0.845 81 E CB -0.208 29.537 29.700 0.075 0.000 0.766 81 E HN 0.368 nan 8.360 nan 0.000 0.507 82 D N 0.916 121.418 120.400 0.170 0.000 2.347 82 D HA 0.063 4.703 4.640 0.000 0.000 0.213 82 D C 0.518 177.009 176.300 0.318 0.000 0.985 82 D CA 0.257 54.440 54.000 0.305 0.000 0.879 82 D CB 0.030 40.975 40.800 0.241 0.000 0.919 82 D HN 0.309 nan 8.370 nan 0.000 0.526 83 I N 1.436 122.115 120.570 0.182 0.000 2.664 83 I HA 0.145 4.315 4.170 0.000 0.000 0.284 83 I C 0.674 176.867 176.117 0.127 0.000 1.154 83 I CA 0.218 61.613 61.300 0.158 0.000 1.402 83 I CB 0.155 38.192 38.000 0.061 0.000 1.395 83 I HN -0.053 nan 8.210 nan 0.000 0.545 84 A N 5.813 128.729 122.820 0.159 0.000 2.375 84 A HA 0.387 4.707 4.320 0.000 0.000 0.299 84 A C -1.453 176.119 177.584 -0.021 0.000 1.044 84 A CA -0.831 51.201 52.037 -0.008 0.000 0.585 84 A CB 0.683 19.572 19.000 -0.184 0.000 1.438 84 A HN 0.647 nan 8.150 nan 0.000 0.574 85 N N -0.663 117.933 118.700 -0.174 0.000 2.443 85 N HA 0.635 5.375 4.740 0.000 0.000 0.295 85 N C -1.905 173.344 175.510 -0.435 0.000 1.076 85 N CA -0.082 52.865 53.050 -0.171 0.000 0.919 85 N CB 1.086 39.496 38.487 -0.127 0.000 1.176 85 N HN 0.475 nan 8.380 nan 0.000 0.487 86 Y N 1.640 121.774 120.300 -0.277 0.000 2.350 86 Y HA 0.366 4.916 4.550 0.000 0.000 0.338 86 Y C -0.965 174.839 175.900 -0.160 0.000 0.961 86 Y CA -0.630 57.352 58.100 -0.196 0.000 1.100 86 Y CB 0.839 38.974 38.460 -0.542 0.000 1.179 86 Y HN 0.435 nan 8.280 nan 0.000 0.454 87 Y N 1.777 122.239 120.300 0.271 0.000 2.429 87 Y HA 0.602 5.152 4.550 0.000 0.000 0.342 87 Y C 0.212 176.189 175.900 0.129 0.000 1.004 87 Y CA -1.361 56.864 58.100 0.208 0.000 1.075 87 Y CB 1.407 39.958 38.460 0.151 0.000 1.214 87 Y HN 0.716 nan 8.280 nan 0.000 0.455 88 C N 1.492 120.767 119.300 -0.041 0.000 2.399 88 C HA 0.840 5.300 4.460 0.000 0.000 0.348 88 C C -0.699 174.187 174.990 -0.174 0.000 1.183 88 C CA -0.677 57.999 59.018 -0.569 0.000 2.023 88 C CB 1.510 28.547 27.740 -1.171 0.000 2.361 88 C HN 0.860 nan 8.230 nan 0.000 0.521 89 Q N 1.414 121.021 119.800 -0.322 0.000 2.320 89 Q HA 0.466 4.806 4.340 0.000 0.000 0.272 89 Q C -1.698 174.001 176.000 -0.501 0.000 1.023 89 Q CA 0.002 55.574 55.803 -0.386 0.000 0.855 89 Q CB 2.421 30.940 28.738 -0.365 0.000 1.367 89 Q HN 1.011 nan 8.270 nan 0.000 0.406 90 Q N 0.654 120.156 119.800 -0.496 0.000 2.266 90 Q HA 0.626 4.966 4.340 0.000 0.000 0.261 90 Q C -0.550 175.150 176.000 -0.500 0.000 0.985 90 Q CA -0.388 55.121 55.803 -0.490 0.000 0.873 90 Q CB 1.925 30.451 28.738 -0.353 0.000 1.306 90 Q HN 0.533 nan 8.270 nan 0.000 0.447 91 S N 0.525 115.920 115.700 -0.508 0.000 2.952 91 S HA 0.177 4.647 4.470 0.000 0.000 0.251 91 S C 0.319 174.871 174.600 -0.080 0.000 1.021 91 S CA -0.126 57.737 58.200 -0.562 0.000 1.067 91 S CB -0.263 62.436 63.200 -0.835 0.000 1.002 91 S HN 0.701 nan 8.310 nan 0.000 0.574 92 N N 2.020 120.687 118.700 -0.054 0.000 2.207 92 N HA 0.107 4.847 4.740 0.000 0.000 0.182 92 N C 0.422 176.003 175.510 0.119 0.000 1.020 92 N CA 0.820 53.894 53.050 0.041 0.000 0.858 92 N CB 0.222 38.713 38.487 0.006 0.000 0.991 92 N HN 0.407 nan 8.380 nan 0.000 0.427 93 R N -1.434 119.143 120.500 0.127 0.000 2.795 93 R HA 0.209 4.549 4.340 0.000 0.000 0.275 93 R C -1.633 174.792 176.300 0.208 0.000 0.981 93 R CA -0.884 55.315 56.100 0.166 0.000 0.917 93 R CB 1.184 31.549 30.300 0.108 0.000 1.202 93 R HN 0.117 nan 8.270 nan 0.000 0.469 94 W N 5.141 126.472 121.300 0.053 0.000 2.272 94 W HA 0.286 4.947 4.660 0.000 0.000 0.318 94 W C -1.795 174.716 176.519 -0.013 0.000 1.255 94 W CA -0.916 56.418 57.345 -0.018 0.000 1.200 94 W CB 0.709 30.123 29.460 -0.077 0.000 1.170 94 W HN 0.376 nan 8.180 nan 0.000 0.549 95 P HA 0.291 nan 4.420 nan 0.000 0.281 95 P C -0.846 176.145 177.300 -0.514 0.000 1.264 95 P CA -0.426 61.815 63.100 -1.432 0.000 0.824 95 P CB 0.960 31.616 31.700 -1.740 0.000 1.092 96 F N 0.473 120.073 119.950 -0.583 0.000 2.553 96 F HA 0.160 4.687 4.527 0.000 0.000 0.356 96 F C 1.403 176.941 175.800 -0.437 0.000 1.142 96 F CA 0.220 57.970 58.000 -0.417 0.000 1.322 96 F CB 0.704 39.478 39.000 -0.378 0.000 1.126 96 F HN 0.328 nan 8.300 nan 0.000 0.599 97 T N -0.369 114.036 114.554 -0.248 0.000 2.896 97 T HA 0.628 4.978 4.350 0.000 0.000 0.297 97 T C -1.089 173.388 174.700 -0.372 0.000 1.108 97 T CA -0.887 61.071 62.100 -0.238 0.000 1.004 97 T CB 1.951 70.739 68.868 -0.134 0.000 1.159 97 T HN 0.248 nan 8.240 nan 0.000 0.499 98 F N 0.091 119.986 119.950 -0.091 0.000 2.522 98 F HA 0.716 5.243 4.527 0.000 0.000 0.324 98 F C 1.103 176.888 175.800 -0.025 0.000 1.077 98 F CA -0.506 57.448 58.000 -0.077 0.000 0.944 98 F CB 1.977 40.914 39.000 -0.106 0.000 1.175 98 F HN 1.031 nan 8.300 nan 0.000 0.468 99 G N -0.124 108.810 108.800 0.223 0.000 2.562 99 G HA2 0.342 4.302 3.960 0.000 0.000 0.275 99 G HA3 0.342 4.302 3.960 0.000 0.000 0.275 99 G C 0.635 175.682 174.900 0.246 0.000 1.196 99 G CA -0.125 45.066 45.100 0.151 0.000 0.908 99 G HN 0.744 nan 8.290 nan 0.000 0.524 100 S N -0.831 114.965 115.700 0.160 0.000 2.515 100 S HA 0.332 4.802 4.470 0.000 0.000 0.231 100 S C 1.306 175.960 174.600 0.091 0.000 0.987 100 S CA 0.622 58.913 58.200 0.153 0.000 0.936 100 S CB -0.615 62.641 63.200 0.093 0.000 0.766 100 S HN 2.391 nan 8.310 nan 0.000 0.528 101 G N -0.318 108.460 108.800 -0.036 0.000 2.777 101 G HA2 0.014 3.974 3.960 0.000 0.000 0.686 101 G HA3 0.014 3.974 3.960 0.000 0.000 0.686 101 G C -0.624 174.188 174.900 -0.148 0.000 1.177 101 G CA -0.497 44.350 45.100 -0.422 0.000 0.775 101 G HN 0.464 nan 8.290 nan 0.000 0.613 102 T N 1.924 116.446 114.554 -0.052 0.000 2.824 102 T HA 0.814 5.164 4.350 0.000 0.000 0.282 102 T C 0.558 175.381 174.700 0.204 0.000 0.993 102 T CA 0.240 62.432 62.100 0.152 0.000 0.967 102 T CB 1.563 70.660 68.868 0.382 0.000 0.960 102 T HN 1.323 nan 8.240 nan 0.000 0.441 103 K N 2.133 122.645 120.400 0.187 0.000 2.172 103 K HA 0.699 5.019 4.320 0.000 0.000 0.276 103 K C -0.596 176.188 176.600 0.306 0.000 1.013 103 K CA -0.709 55.706 56.287 0.213 0.000 0.913 103 K CB 0.658 33.237 32.500 0.131 0.000 1.055 103 K HN 0.556 nan 8.250 nan 0.000 0.461 104 L N 2.026 123.472 121.223 0.371 0.000 2.272 104 L HA 0.413 4.753 4.340 0.000 0.000 0.289 104 L C -0.325 176.667 176.870 0.204 0.000 1.032 104 L CA -0.085 54.951 54.840 0.326 0.000 0.810 104 L CB 1.272 43.605 42.059 0.457 0.000 1.205 104 L HN 0.831 nan 8.230 nan 0.000 0.422 105 E N 5.377 125.664 120.200 0.144 0.000 2.195 105 E HA 0.510 4.860 4.350 0.000 0.000 0.271 105 E C -1.085 175.576 176.600 0.103 0.000 0.923 105 E CA -0.642 55.840 56.400 0.138 0.000 0.790 105 E CB 2.409 32.205 29.700 0.160 0.000 1.155 105 E HN 0.534 nan 8.360 nan 0.000 0.402 106 I N 2.099 122.728 120.570 0.099 0.000 2.406 106 I HA 0.259 4.429 4.170 0.000 0.000 0.290 106 I C 0.205 176.350 176.117 0.048 0.000 0.999 106 I CA -0.657 60.668 61.300 0.042 0.000 1.124 106 I CB 1.452 39.449 38.000 -0.005 0.000 1.289 106 I HN 0.427 nan 8.210 nan 0.000 0.441 107 K N 7.286 127.700 120.400 0.023 0.000 2.206 107 K HA 0.386 4.706 4.320 0.000 0.000 0.268 107 K C 0.115 176.594 176.600 -0.201 0.000 1.111 107 K CA -0.622 55.674 56.287 0.015 0.000 0.955 107 K CB -0.106 32.448 32.500 0.089 0.000 1.406 107 K HN 0.784 nan 8.250 nan 0.000 0.427 108 R N 0.597 120.756 120.500 -0.569 0.000 2.527 108 R HA 0.784 5.124 4.340 0.000 0.000 0.243 108 R C 0.434 176.455 176.300 -0.465 0.000 1.206 108 R CA -0.144 55.661 56.100 -0.491 0.000 1.134 108 R CB 0.743 30.756 30.300 -0.478 0.000 1.347 108 R HN 0.391 nan 8.270 nan 0.000 0.580 109 A N 0.920 123.600 122.820 -0.233 0.000 2.386 109 A HA 0.137 4.457 4.320 0.000 0.000 0.248 109 A C -0.708 176.893 177.584 0.027 0.000 1.082 109 A CA -0.422 51.572 52.037 -0.070 0.000 0.789 109 A CB -0.079 18.907 19.000 -0.024 0.000 1.025 109 A HN 0.734 nan 8.150 nan 0.000 0.490 110 D N 0.421 120.925 120.400 0.173 0.000 2.455 110 D HA 0.448 5.088 4.640 0.000 0.000 0.241 110 D C 0.074 176.528 176.300 0.257 0.000 1.138 110 D CA 1.550 55.740 54.000 0.318 0.000 0.877 110 D CB 0.830 41.777 40.800 0.245 0.000 1.187 110 D HN 0.762 nan 8.370 nan 0.000 0.451 111 A N 1.358 124.383 122.820 0.341 0.000 2.408 111 A HA 0.689 5.009 4.320 0.000 0.000 0.295 111 A C -0.353 177.366 177.584 0.224 0.000 1.040 111 A CA -0.719 51.460 52.037 0.238 0.000 0.707 111 A CB 1.325 20.441 19.000 0.193 0.000 1.235 111 A HN 0.576 nan 8.150 nan 0.000 0.418 112 A N 3.975 126.886 122.820 0.151 0.000 2.445 112 A HA 0.656 4.976 4.320 0.000 0.000 0.242 112 A C -2.114 175.484 177.584 0.024 0.000 1.075 112 A CA -0.981 51.096 52.037 0.067 0.000 0.777 112 A CB -0.362 18.685 19.000 0.078 0.000 1.013 112 A HN 0.610 nan 8.150 nan 0.000 0.493 113 P HA 0.213 nan 4.420 nan 0.000 0.277 113 P C -0.564 176.767 177.300 0.052 0.000 1.240 113 P CA -0.052 63.074 63.100 0.043 0.000 0.798 113 P CB 0.808 32.417 31.700 -0.152 0.000 0.979 114 T N 1.850 116.466 114.554 0.104 0.000 2.738 114 T HA 0.284 4.634 4.350 0.000 0.000 0.298 114 T C 0.146 174.900 174.700 0.091 0.000 0.962 114 T CA -0.282 61.867 62.100 0.081 0.000 0.972 114 T CB 0.118 69.041 68.868 0.091 0.000 0.928 114 T HN 0.085 nan 8.240 nan 0.000 0.474 115 V N 3.650 123.588 119.914 0.040 0.000 2.481 115 V HA 0.571 4.691 4.120 0.000 0.000 0.286 115 V C 0.214 176.301 176.094 -0.011 0.000 1.042 115 V CA -0.558 61.754 62.300 0.020 0.000 0.928 115 V CB 1.627 33.424 31.823 -0.044 0.000 0.986 115 V HN 0.889 nan 8.190 nan 0.000 0.462 116 S N 4.791 120.480 115.700 -0.018 0.000 2.614 116 S HA 0.616 5.086 4.470 0.000 0.000 0.288 116 S C -0.676 173.679 174.600 -0.407 0.000 1.137 116 S CA -0.362 57.705 58.200 -0.222 0.000 0.992 116 S CB 1.680 64.811 63.200 -0.114 0.000 1.026 116 S HN 0.687 nan 8.310 nan 0.000 0.486 117 I N 3.204 123.464 120.570 -0.516 0.000 2.460 117 I HA 0.654 4.824 4.170 0.000 0.000 0.298 117 I C -1.790 173.937 176.117 -0.650 0.000 0.989 117 I CA -1.012 60.078 61.300 -0.350 0.000 1.173 117 I CB 0.778 38.751 38.000 -0.045 0.000 1.338 117 I HN 0.539 nan 8.210 nan 0.000 0.456 118 F N 6.976 126.846 119.950 -0.133 0.000 2.518 118 F HA 0.549 5.076 4.527 0.000 0.000 0.323 118 F C -2.339 173.249 175.800 -0.353 0.000 1.129 118 F CA -2.227 55.618 58.000 -0.258 0.000 0.920 118 F CB 1.403 40.240 39.000 -0.271 0.000 1.160 118 F HN 0.263 nan 8.300 nan 0.000 0.440 119 P HA 0.209 nan 4.420 nan 0.000 0.276 119 P C -2.478 174.643 177.300 -0.299 0.000 1.244 119 P CA -1.211 61.471 63.100 -0.695 0.000 0.801 119 P CB 0.102 31.226 31.700 -0.961 0.000 1.006 120 P HA 0.013 nan 4.420 nan 0.000 0.269 120 P C -0.254 176.936 177.300 -0.183 0.000 1.215 120 P CA 0.072 63.004 63.100 -0.281 0.000 0.780 120 P CB 0.354 31.773 31.700 -0.469 0.000 0.898 121 S N 0.068 115.684 115.700 -0.140 0.000 2.603 121 S HA 0.062 4.532 4.470 0.000 0.000 0.268 121 S C 1.560 176.120 174.600 -0.066 0.000 1.317 121 S CA -0.063 58.083 58.200 -0.091 0.000 1.012 121 S CB 0.693 63.845 63.200 -0.081 0.000 0.926 121 S HN 0.523 nan 8.310 nan 0.000 0.539 122 S N 0.845 116.522 115.700 -0.038 0.000 2.383 122 S HA -0.126 4.344 4.470 0.000 0.000 0.227 122 S C 1.573 176.160 174.600 -0.021 0.000 1.026 122 S CA 1.570 59.760 58.200 -0.017 0.000 0.981 122 S CB -0.792 62.404 63.200 -0.007 0.000 0.818 122 S HN 0.806 nan 8.310 nan 0.000 0.472 123 E N 1.081 121.263 120.200 -0.030 0.000 2.077 123 E HA -0.174 4.176 4.350 0.000 0.000 0.193 123 E C 2.176 178.755 176.600 -0.034 0.000 0.989 123 E CA 1.409 57.792 56.400 -0.028 0.000 0.800 123 E CB -0.301 29.380 29.700 -0.031 0.000 0.746 123 E HN 0.664 nan 8.360 nan 0.000 0.452 124 Q N 0.503 120.272 119.800 -0.052 0.000 2.046 124 Q HA -0.159 4.182 4.340 0.000 0.000 0.200 124 Q C 2.149 178.118 176.000 -0.052 0.000 0.975 124 Q CA 1.150 56.916 55.803 -0.061 0.000 0.836 124 Q CB -0.124 28.558 28.738 -0.093 0.000 0.896 124 Q HN 0.289 nan 8.270 nan 0.000 0.428 125 L N 0.301 121.494 121.223 -0.049 0.000 2.043 125 L HA -0.244 4.096 4.340 0.000 0.000 0.212 125 L C 2.472 179.342 176.870 -0.000 0.000 1.075 125 L CA 1.750 56.580 54.840 -0.017 0.000 0.752 125 L CB -0.800 41.268 42.059 0.016 0.000 0.891 125 L HN 0.302 nan 8.230 nan 0.000 0.432 126 T N -0.947 113.604 114.554 -0.004 0.000 2.822 126 T HA -0.160 4.190 4.350 0.000 0.000 0.270 126 T C 1.763 176.462 174.700 -0.003 0.000 1.064 126 T CA 1.564 63.664 62.100 -0.000 0.000 1.131 126 T CB -0.269 68.597 68.868 -0.004 0.000 0.858 126 T HN 0.558 nan 8.240 nan 0.000 0.483 127 S N 0.026 115.720 115.700 -0.010 0.000 2.597 127 S HA 0.439 4.909 4.470 0.000 0.000 0.224 127 S C 1.574 176.169 174.600 -0.007 0.000 0.955 127 S CA 0.254 58.448 58.200 -0.011 0.000 0.933 127 S CB -0.040 63.149 63.200 -0.018 0.000 0.788 127 S HN 0.666 nan 8.310 nan 0.000 0.488 128 G N -0.207 108.593 108.800 -0.001 0.000 2.147 128 G HA2 -0.009 3.951 3.960 0.000 0.000 0.244 128 G HA3 -0.009 3.951 3.960 0.000 0.000 0.244 128 G C 0.255 175.155 174.900 0.001 0.000 1.005 128 G CA -0.213 44.892 45.100 0.008 0.000 0.713 128 G HN 1.237 nan 8.290 nan 0.000 0.515 129 G N -1.408 107.381 108.800 -0.019 0.000 2.574 129 G HA2 0.964 4.924 3.960 0.000 0.000 0.299 129 G HA3 0.964 4.924 3.960 0.000 0.000 0.299 129 G C -0.628 174.216 174.900 -0.093 0.000 1.298 129 G CA -0.033 45.042 45.100 -0.043 0.000 0.952 129 G HN 1.714 nan 8.290 nan 0.000 0.477 130 A N 0.512 123.248 122.820 -0.140 0.000 2.429 130 A HA 0.767 5.087 4.320 0.000 0.000 0.289 130 A C -0.485 176.925 177.584 -0.291 0.000 1.043 130 A CA -0.498 51.359 52.037 -0.301 0.000 0.722 130 A CB 1.521 20.225 19.000 -0.495 0.000 1.243 130 A HN 0.864 nan 8.150 nan 0.000 0.415 131 S N 1.061 116.591 115.700 -0.284 0.000 2.498 131 S HA 0.556 5.026 4.470 0.000 0.000 0.317 131 S C -0.408 174.049 174.600 -0.238 0.000 1.090 131 S CA -0.498 57.564 58.200 -0.231 0.000 1.089 131 S CB 1.500 64.604 63.200 -0.160 0.000 0.997 131 S HN 0.674 nan 8.310 nan 0.000 0.470 132 V N 4.170 123.947 119.914 -0.228 0.000 2.350 132 V HA 0.394 4.514 4.120 0.000 0.000 0.276 132 V C -0.093 176.032 176.094 0.051 0.000 1.028 132 V CA -0.617 61.639 62.300 -0.074 0.000 0.860 132 V CB 1.137 32.958 31.823 -0.003 0.000 0.990 132 V HN 0.663 nan 8.190 nan 0.000 0.453 133 V N 4.239 124.221 119.914 0.114 0.000 2.472 133 V HA 0.485 4.605 4.120 0.000 0.000 0.290 133 V C -0.023 176.191 176.094 0.200 0.000 1.037 133 V CA -0.416 61.949 62.300 0.108 0.000 0.908 133 V CB 1.728 33.469 31.823 -0.136 0.000 0.985 133 V HN 1.005 nan 8.190 nan 0.000 0.454 134 C N 6.146 125.559 119.300 0.188 0.000 2.482 134 C HA 0.770 5.230 4.460 0.000 0.000 0.317 134 C C -1.150 173.912 174.990 0.121 0.000 1.197 134 C CA -0.616 58.449 59.018 0.079 0.000 1.432 134 C CB 0.493 28.229 27.740 -0.007 0.000 2.062 134 C HN 0.658 nan 8.230 nan 0.000 0.471 135 F N 5.551 125.617 119.950 0.194 0.000 2.469 135 F HA 0.624 5.151 4.527 0.000 0.000 0.332 135 F C 0.130 175.986 175.800 0.094 0.000 1.103 135 F CA -1.306 56.788 58.000 0.157 0.000 0.979 135 F CB 1.419 40.552 39.000 0.222 0.000 1.137 135 F HN 0.355 nan 8.300 nan 0.000 0.463 136 L N 4.233 125.643 121.223 0.313 0.000 2.356 136 L HA 0.409 4.749 4.340 0.000 0.000 0.264 136 L C -0.531 176.570 176.870 0.384 0.000 1.029 136 L CA -0.241 54.734 54.840 0.225 0.000 0.897 136 L CB 0.420 42.528 42.059 0.081 0.000 1.256 136 L HN 0.608 nan 8.230 nan 0.000 0.444 137 N N 2.959 121.831 118.700 0.287 0.000 2.487 137 N HA 0.268 5.008 4.740 0.000 0.000 0.292 137 N C -0.241 175.379 175.510 0.184 0.000 1.108 137 N CA -0.802 52.367 53.050 0.197 0.000 0.956 137 N CB 0.803 39.350 38.487 0.101 0.000 1.176 137 N HN 0.474 nan 8.380 nan 0.000 0.484 138 N N 1.340 120.062 118.700 0.036 0.000 2.688 138 N HA -0.195 4.545 4.740 0.000 0.000 0.258 138 N C -1.245 174.307 175.510 0.071 0.000 1.016 138 N CA 0.899 53.942 53.050 -0.011 0.000 0.747 138 N CB -1.144 37.354 38.487 0.019 0.000 0.895 138 N HN 0.388 nan 8.380 nan 0.000 0.543 139 F N -0.982 119.017 119.950 0.083 0.000 2.557 139 F HA 0.825 5.352 4.527 0.000 0.000 0.336 139 F C -0.370 175.584 175.800 0.258 0.000 1.058 139 F CA -1.359 56.659 58.000 0.031 0.000 0.988 139 F CB 1.113 39.950 39.000 -0.270 0.000 1.275 139 F HN 0.035 nan 8.300 nan 0.000 0.488 140 Y N 0.936 121.486 120.300 0.416 0.000 2.424 140 Y HA 0.470 5.020 4.550 0.000 0.000 0.323 140 Y C -3.100 173.083 175.900 0.471 0.000 1.174 140 Y CA -2.507 55.841 58.100 0.414 0.000 1.060 140 Y CB 2.022 40.636 38.460 0.258 0.000 1.314 140 Y HN 0.423 nan 8.280 nan 0.000 0.439 141 P HA 0.178 nan 4.420 nan 0.000 0.271 141 P C 0.215 177.467 177.300 -0.080 0.000 1.238 141 P CA 0.905 63.680 63.100 -0.543 0.000 0.794 141 P CB 0.688 32.182 31.700 -0.343 0.000 0.959 142 K N 0.316 120.435 120.400 -0.470 0.000 2.288 142 K HA -0.064 4.256 4.320 0.000 0.000 0.201 142 K C 0.524 177.171 176.600 0.079 0.000 1.048 142 K CA 1.314 57.363 56.287 -0.397 0.000 0.956 142 K CB -1.155 30.632 32.500 -1.189 0.000 0.746 142 K HN 0.541 nan 8.250 nan 0.000 0.461 143 D N -0.121 120.261 120.400 -0.030 0.000 2.425 143 D HA 0.374 5.014 4.640 0.000 0.000 0.247 143 D C -0.289 176.053 176.300 0.070 0.000 1.147 143 D CA 0.447 54.439 54.000 -0.014 0.000 0.879 143 D CB 0.892 41.635 40.800 -0.096 0.000 1.179 143 D HN 0.430 nan 8.370 nan 0.000 0.456 144 I N 0.215 120.829 120.570 0.074 0.000 2.800 144 I HA 0.276 4.446 4.170 0.000 0.000 0.294 144 I C -1.458 174.697 176.117 0.064 0.000 1.538 144 I CA -0.292 61.022 61.300 0.022 0.000 1.010 144 I CB 1.727 39.573 38.000 -0.256 0.000 1.381 144 I HN 0.420 nan 8.210 nan 0.000 0.462 145 N N 4.468 123.180 118.700 0.019 0.000 2.284 145 N HA 0.771 5.511 4.740 0.000 0.000 0.300 145 N C -1.904 173.609 175.510 0.005 0.000 1.047 145 N CA -0.370 52.709 53.050 0.049 0.000 0.821 145 N CB 2.730 41.236 38.487 0.031 0.000 1.337 145 N HN 0.452 nan 8.380 nan 0.000 0.482 146 V N 0.073 120.006 119.914 0.032 0.000 2.540 146 V HA 0.945 5.065 4.120 0.000 0.000 0.302 146 V C -0.084 176.003 176.094 -0.012 0.000 1.035 146 V CA -0.368 61.909 62.300 -0.038 0.000 0.873 146 V CB 1.006 32.805 31.823 -0.039 0.000 0.992 146 V HN 1.246 nan 8.190 nan 0.000 0.428 147 K N 5.090 125.429 120.400 -0.102 0.000 2.397 147 K HA 0.695 5.015 4.320 0.000 0.000 0.253 147 K C -1.421 175.102 176.600 -0.130 0.000 0.932 147 K CA -0.521 55.749 56.287 -0.028 0.000 0.795 147 K CB 1.483 33.975 32.500 -0.013 0.000 1.159 147 K HN 0.780 nan 8.250 nan 0.000 0.424 148 W N 1.319 122.621 121.300 0.004 0.000 2.512 148 W HA 0.636 5.296 4.660 0.000 0.000 0.335 148 W C 0.364 176.868 176.519 -0.025 0.000 1.088 148 W CA -0.311 57.036 57.345 0.002 0.000 1.236 148 W CB 1.842 31.314 29.460 0.020 0.000 1.307 148 W HN 0.526 nan 8.180 nan 0.000 0.567 149 K N 3.124 123.641 120.400 0.196 0.000 2.513 149 K HA 0.514 4.834 4.320 0.000 0.000 0.251 149 K C -1.269 175.317 176.600 -0.023 0.000 0.939 149 K CA -0.760 55.558 56.287 0.051 0.000 0.793 149 K CB 2.106 34.598 32.500 -0.013 0.000 1.241 149 K HN 0.345 nan 8.250 nan 0.000 0.431 150 I N 2.954 123.439 120.570 -0.141 0.000 2.382 150 I HA 0.123 4.293 4.170 0.000 0.000 0.286 150 I C -0.428 175.509 176.117 -0.300 0.000 1.002 150 I CA -0.393 60.682 61.300 -0.375 0.000 1.135 150 I CB 1.517 39.180 38.000 -0.562 0.000 1.288 150 I HN 0.697 nan 8.210 nan 0.000 0.448 151 D N 5.597 125.822 120.400 -0.292 0.000 2.708 151 D HA -0.201 4.439 4.640 0.000 0.000 0.236 151 D C 1.126 177.363 176.300 -0.105 0.000 1.146 151 D CA 1.522 55.424 54.000 -0.163 0.000 0.662 151 D CB -0.817 39.929 40.800 -0.090 0.000 1.059 151 D HN 1.155 nan 8.370 nan 0.000 0.428 152 G N -1.427 107.312 108.800 -0.102 0.000 2.225 152 G HA2 -0.311 3.649 3.960 0.000 0.000 0.254 152 G HA3 -0.311 3.649 3.960 0.000 0.000 0.254 152 G C 0.380 175.248 174.900 -0.053 0.000 0.988 152 G CA 0.512 45.572 45.100 -0.066 0.000 0.625 152 G HN 0.571 nan 8.290 nan 0.000 0.527 153 S N 0.602 116.264 115.700 -0.063 0.000 2.451 153 S HA 0.511 4.981 4.470 0.000 0.000 0.301 153 S C 0.047 174.626 174.600 -0.034 0.000 1.116 153 S CA -0.429 57.745 58.200 -0.044 0.000 1.093 153 S CB 2.015 65.191 63.200 -0.041 0.000 1.017 153 S HN 0.535 nan 8.310 nan 0.000 0.482 154 E N 1.866 122.061 120.200 -0.008 0.000 2.502 154 E HA -0.006 4.344 4.350 0.000 0.000 0.261 154 E C -0.078 176.537 176.600 0.027 0.000 0.974 154 E CA 0.089 56.502 56.400 0.022 0.000 0.936 154 E CB 0.453 30.168 29.700 0.026 0.000 0.926 154 E HN 0.315 nan 8.360 nan 0.000 0.459 155 R N 2.862 123.404 120.500 0.070 0.000 2.599 155 R HA 0.190 4.530 4.340 0.000 0.000 0.295 155 R C -0.236 176.113 176.300 0.081 0.000 0.963 155 R CA -0.086 56.043 56.100 0.049 0.000 0.883 155 R CB 1.209 31.524 30.300 0.025 0.000 1.171 155 R HN 0.695 nan 8.270 nan 0.000 0.450 156 Q N 1.261 121.084 119.800 0.039 0.000 2.384 156 Q HA 0.238 4.578 4.340 0.000 0.000 0.264 156 Q C 0.106 176.110 176.000 0.007 0.000 0.825 156 Q CA 0.443 56.274 55.803 0.045 0.000 0.984 156 Q CB 0.430 29.198 28.738 0.050 0.000 1.183 156 Q HN 0.761 nan 8.270 nan 0.000 0.537 157 N N 0.489 119.184 118.700 -0.008 0.000 2.518 157 N HA 0.378 5.118 4.740 0.000 0.000 0.266 157 N C 0.961 176.438 175.510 -0.057 0.000 1.196 157 N CA 0.515 53.553 53.050 -0.019 0.000 0.947 157 N CB 0.023 38.505 38.487 -0.008 0.000 1.098 157 N HN 0.399 nan 8.380 nan 0.000 0.450 158 G N -0.867 107.899 108.800 -0.057 0.000 2.179 158 G HA2 -0.151 3.809 3.960 0.000 0.000 0.260 158 G HA3 -0.151 3.809 3.960 0.000 0.000 0.260 158 G C 0.113 174.923 174.900 -0.150 0.000 0.977 158 G CA 0.500 45.545 45.100 -0.092 0.000 0.641 158 G HN 1.387 nan 8.290 nan 0.000 0.533 159 V N 1.533 121.366 119.914 -0.135 0.000 2.407 159 V HA 0.690 4.810 4.120 0.000 0.000 0.278 159 V C 0.535 176.602 176.094 -0.045 0.000 1.037 159 V CA -0.381 61.825 62.300 -0.156 0.000 0.900 159 V CB 1.596 33.353 31.823 -0.109 0.000 0.983 159 V HN 0.304 nan 8.190 nan 0.000 0.459 160 L N 5.327 126.524 121.223 -0.043 0.000 2.381 160 L HA 0.600 4.940 4.340 0.000 0.000 0.274 160 L C -0.518 176.339 176.870 -0.021 0.000 0.988 160 L CA -0.552 54.287 54.840 -0.003 0.000 0.824 160 L CB 2.072 44.125 42.059 -0.009 0.000 1.263 160 L HN 0.566 nan 8.230 nan 0.000 0.410 161 N N 1.273 119.938 118.700 -0.058 0.000 2.430 161 N HA 0.536 5.276 4.740 0.000 0.000 0.298 161 N C -1.001 174.236 175.510 -0.455 0.000 1.130 161 N CA -0.444 52.405 53.050 -0.336 0.000 0.894 161 N CB 2.299 40.441 38.487 -0.575 0.000 1.209 161 N HN 0.426 nan 8.380 nan 0.000 0.503 162 S N 0.512 115.837 115.700 -0.625 0.000 2.575 162 S HA 0.571 5.041 4.470 0.000 0.000 0.278 162 S C -1.774 172.626 174.600 -0.333 0.000 1.139 162 S CA -0.753 57.287 58.200 -0.267 0.000 0.954 162 S CB 0.622 63.796 63.200 -0.045 0.000 1.054 162 S HN 0.410 nan 8.310 nan 0.000 0.483 163 W N 3.379 124.753 121.300 0.124 0.000 2.632 163 W HA 0.358 5.018 4.660 0.000 0.000 0.328 163 W C 0.603 177.190 176.519 0.114 0.000 1.044 163 W CA -0.854 56.577 57.345 0.144 0.000 1.225 163 W CB 1.720 31.271 29.460 0.151 0.000 1.396 163 W HN 0.763 nan 8.180 nan 0.000 0.499 164 T N -1.139 113.592 114.554 0.294 0.000 2.816 164 T HA 0.257 4.607 4.350 0.000 0.000 0.282 164 T C -0.288 174.546 174.700 0.224 0.000 0.993 164 T CA -0.323 61.883 62.100 0.176 0.000 0.994 164 T CB 1.601 70.504 68.868 0.059 0.000 1.025 164 T HN 0.184 nan 8.240 nan 0.000 0.529 165 D N -0.033 120.440 120.400 0.122 0.000 2.387 165 D HA 0.248 4.888 4.640 0.000 0.000 0.251 165 D C 0.101 176.346 176.300 -0.091 0.000 1.141 165 D CA -0.369 53.697 54.000 0.111 0.000 0.987 165 D CB 0.650 41.491 40.800 0.068 0.000 1.116 165 D HN 0.692 nan 8.370 nan 0.000 0.491 166 Q N 0.956 120.588 119.800 -0.279 0.000 2.310 166 Q HA -0.089 4.251 4.340 0.000 0.000 0.315 166 Q C -0.622 175.172 176.000 -0.343 0.000 1.081 166 Q CA 0.226 55.588 55.803 -0.734 0.000 0.981 166 Q CB 0.520 28.937 28.738 -0.534 0.000 1.184 166 Q HN 0.336 nan 8.270 nan 0.000 0.389 167 D N 1.760 121.952 120.400 -0.347 0.000 2.343 167 D HA -0.018 4.623 4.640 0.000 0.000 0.255 167 D C 0.441 176.670 176.300 -0.119 0.000 1.187 167 D CA 0.190 54.081 54.000 -0.183 0.000 0.875 167 D CB 0.947 41.647 40.800 -0.167 0.000 1.136 167 D HN 0.658 nan 8.370 nan 0.000 0.469 168 S N 2.179 117.836 115.700 -0.071 0.000 2.603 168 S HA -0.057 4.413 4.470 0.000 0.000 0.229 168 S C 1.597 176.180 174.600 -0.027 0.000 0.972 168 S CA 0.773 58.953 58.200 -0.032 0.000 0.935 168 S CB 0.040 63.234 63.200 -0.009 0.000 0.769 168 S HN 0.525 nan 8.310 nan 0.000 0.536 169 K N 1.895 122.268 120.400 -0.044 0.000 2.168 169 K HA 0.140 4.460 4.320 0.000 0.000 0.201 169 K C 1.236 177.813 176.600 -0.037 0.000 1.049 169 K CA 1.074 57.341 56.287 -0.034 0.000 0.974 169 K CB -0.597 31.881 32.500 -0.037 0.000 0.792 169 K HN 0.737 nan 8.250 nan 0.000 0.463 170 D N -3.154 117.214 120.400 -0.054 0.000 2.563 170 D HA 0.164 4.804 4.640 0.000 0.000 0.256 170 D C -0.025 176.231 176.300 -0.073 0.000 1.400 170 D CA 0.557 54.525 54.000 -0.053 0.000 0.800 170 D CB 0.012 40.787 40.800 -0.041 0.000 1.145 170 D HN 0.056 nan 8.370 nan 0.000 0.501 171 S N -0.790 114.854 115.700 -0.093 0.000 3.490 171 S HA -0.182 4.288 4.470 0.000 0.000 0.301 171 S C 0.636 175.180 174.600 -0.093 0.000 1.233 171 S CA 1.210 59.343 58.200 -0.112 0.000 0.914 171 S CB -2.474 60.662 63.200 -0.107 0.000 1.047 171 S HN 0.887 nan 8.310 nan 0.000 0.602 172 T N -1.533 112.952 114.554 -0.115 0.000 2.910 172 T HA 0.787 5.137 4.350 0.000 0.000 0.279 172 T C -0.347 174.168 174.700 -0.309 0.000 0.989 172 T CA -0.613 61.465 62.100 -0.037 0.000 0.968 172 T CB 1.076 69.926 68.868 -0.030 0.000 1.135 172 T HN 0.151 nan 8.240 nan 0.000 0.562 173 Y N -1.019 119.071 120.300 -0.349 0.000 2.602 173 Y HA 0.716 5.266 4.550 0.000 0.000 0.342 173 Y C 0.369 175.772 175.900 -0.828 0.000 1.029 173 Y CA -0.893 56.912 58.100 -0.493 0.000 1.080 173 Y CB 2.623 40.791 38.460 -0.487 0.000 1.284 173 Y HN 0.832 nan 8.280 nan 0.000 0.485 174 S N 1.995 117.537 115.700 -0.264 0.000 2.588 174 S HA 0.729 5.199 4.470 0.000 0.000 0.275 174 S C -1.499 173.214 174.600 0.188 0.000 1.130 174 S CA -0.892 57.270 58.200 -0.063 0.000 0.855 174 S CB 2.208 65.374 63.200 -0.055 0.000 1.116 174 S HN 0.624 nan 8.310 nan 0.000 0.472 175 M N 2.321 122.093 119.600 0.287 0.000 2.470 175 M HA 0.530 5.010 4.480 0.000 0.000 0.285 175 M C -1.714 174.627 176.300 0.068 0.000 1.213 175 M CA -0.425 54.922 55.300 0.077 0.000 0.901 175 M CB 2.098 34.705 32.600 0.012 0.000 1.718 175 M HN 0.806 nan 8.290 nan 0.000 0.469 176 S N 1.776 117.458 115.700 -0.030 0.000 2.513 176 S HA 0.738 5.208 4.470 0.000 0.000 0.299 176 S C -0.969 173.648 174.600 0.028 0.000 1.087 176 S CA -0.633 57.664 58.200 0.163 0.000 1.012 176 S CB 1.941 65.300 63.200 0.265 0.000 1.044 176 S HN 0.668 nan 8.310 nan 0.000 0.485 177 S N 1.613 117.414 115.700 0.168 0.000 2.659 177 S HA 0.628 5.098 4.470 0.000 0.000 0.312 177 S C -1.092 173.714 174.600 0.344 0.000 1.114 177 S CA -0.434 57.915 58.200 0.248 0.000 1.063 177 S CB 0.852 64.294 63.200 0.405 0.000 0.996 177 S HN 0.804 nan 8.310 nan 0.000 0.478 178 T N 5.401 120.024 114.554 0.115 0.000 2.791 178 T HA 0.414 4.764 4.350 0.000 0.000 0.288 178 T C -0.832 173.703 174.700 -0.275 0.000 0.999 178 T CA -0.413 61.666 62.100 -0.034 0.000 0.952 178 T CB 0.952 69.801 68.868 -0.031 0.000 0.938 178 T HN 0.535 nan 8.240 nan 0.000 0.444 179 L N 4.458 125.332 121.223 -0.581 0.000 2.257 179 L HA 0.585 4.926 4.340 0.000 0.000 0.290 179 L C -0.343 176.304 176.870 -0.370 0.000 1.044 179 L CA 0.255 54.684 54.840 -0.684 0.000 0.810 179 L CB 0.612 41.936 42.059 -1.224 0.000 1.193 179 L HN 0.554 nan 8.230 nan 0.000 0.425 180 T N 6.857 121.266 114.554 -0.242 0.000 2.792 180 T HA 0.779 5.129 4.350 0.000 0.000 0.280 180 T C -0.891 173.749 174.700 -0.101 0.000 0.990 180 T CA -0.370 61.634 62.100 -0.159 0.000 0.960 180 T CB 1.164 69.961 68.868 -0.117 0.000 0.939 180 T HN 0.523 nan 8.240 nan 0.000 0.439 181 L N -0.209 120.973 121.223 -0.069 0.000 2.540 181 L HA 0.771 5.111 4.340 0.000 0.000 0.256 181 L C 0.359 177.239 176.870 0.017 0.000 1.001 181 L CA -1.285 53.553 54.840 -0.002 0.000 0.843 181 L CB 0.123 42.216 42.059 0.057 0.000 1.436 181 L HN 0.618 nan 8.230 nan 0.000 0.410 182 T N -2.822 111.757 114.554 0.042 0.000 2.855 182 T HA 0.342 4.692 4.350 0.000 0.000 0.322 182 T C 1.324 176.081 174.700 0.096 0.000 1.088 182 T CA 0.449 62.578 62.100 0.048 0.000 1.104 182 T CB 0.286 69.183 68.868 0.049 0.000 0.996 182 T HN 1.130 nan 8.240 nan 0.000 0.549 183 K N 1.345 121.796 120.400 0.085 0.000 2.103 183 K HA -0.153 4.167 4.320 0.000 0.000 0.207 183 K C 1.810 178.518 176.600 0.181 0.000 1.048 183 K CA 2.202 58.577 56.287 0.147 0.000 0.930 183 K CB -1.435 31.123 32.500 0.098 0.000 0.716 183 K HN 0.848 nan 8.250 nan 0.000 0.444 184 D N -0.063 120.405 120.400 0.112 0.000 2.087 184 D HA -0.160 4.480 4.640 0.000 0.000 0.192 184 D C 1.982 178.341 176.300 0.098 0.000 0.993 184 D CA 1.661 55.711 54.000 0.083 0.000 0.828 184 D CB -0.161 40.671 40.800 0.052 0.000 0.968 184 D HN 0.727 nan 8.370 nan 0.000 0.448 185 E N -1.215 119.064 120.200 0.132 0.000 2.204 185 E HA -0.223 4.127 4.350 0.000 0.000 0.195 185 E C 1.857 178.642 176.600 0.308 0.000 0.990 185 E CA 0.524 57.031 56.400 0.177 0.000 0.821 185 E CB -0.100 29.713 29.700 0.189 0.000 0.750 185 E HN 0.381 nan 8.360 nan 0.000 0.477 186 Y N 1.524 121.935 120.300 0.185 0.000 2.242 186 Y HA -0.133 4.417 4.550 0.000 0.000 0.291 186 Y C 1.826 177.875 175.900 0.247 0.000 1.137 186 Y CA 1.517 59.767 58.100 0.250 0.000 1.181 186 Y CB 0.094 38.613 38.460 0.098 0.000 0.989 186 Y HN 0.007 nan 8.280 nan 0.000 0.527 187 E N 0.831 121.034 120.200 0.005 0.000 2.274 187 E HA -0.139 4.211 4.350 0.000 0.000 0.194 187 E C 1.272 177.805 176.600 -0.112 0.000 0.996 187 E CA 0.994 57.331 56.400 -0.106 0.000 0.840 187 E CB -0.282 29.416 29.700 -0.004 0.000 0.772 187 E HN 0.689 nan 8.360 nan 0.000 0.491 188 R N 0.557 120.984 120.500 -0.121 0.000 2.978 188 R HA 0.178 4.518 4.340 0.000 0.000 0.298 188 R C -0.170 175.807 176.300 -0.539 0.000 1.296 188 R CA -0.039 55.900 56.100 -0.268 0.000 1.181 188 R CB 0.000 30.136 30.300 -0.275 0.000 1.348 188 R HN -0.053 nan 8.270 nan 0.000 0.585 189 H N -1.363 117.653 119.070 -0.089 0.000 3.046 189 H HA 0.229 4.785 4.556 0.000 0.000 0.363 189 H C 0.023 175.250 175.328 -0.168 0.000 1.203 189 H CA -0.067 55.886 56.048 -0.158 0.000 1.169 189 H CB 1.878 31.501 29.762 -0.232 0.000 1.851 189 H HN 0.205 nan 8.280 nan 0.000 0.546 190 N N 1.208 119.867 118.700 -0.069 0.000 2.418 190 N HA -0.012 4.728 4.740 0.000 0.000 0.199 190 N C 0.794 176.232 175.510 -0.120 0.000 1.044 190 N CA 0.868 53.876 53.050 -0.069 0.000 0.943 190 N CB 0.048 38.501 38.487 -0.057 0.000 1.154 190 N HN 0.501 nan 8.380 nan 0.000 0.467 191 S N -0.528 115.033 115.700 -0.232 0.000 2.508 191 S HA 0.658 5.129 4.470 0.000 0.000 0.284 191 S C -1.393 172.911 174.600 -0.493 0.000 1.192 191 S CA -0.551 57.486 58.200 -0.272 0.000 1.070 191 S CB 0.460 63.560 63.200 -0.168 0.000 1.004 191 S HN 0.425 nan 8.310 nan 0.000 0.493 192 Y N 0.872 120.903 120.300 -0.449 0.000 2.376 192 Y HA 0.647 5.197 4.550 0.000 0.000 0.340 192 Y C 0.594 176.381 175.900 -0.189 0.000 0.965 192 Y CA -0.558 57.366 58.100 -0.294 0.000 1.078 192 Y CB 2.388 40.611 38.460 -0.394 0.000 1.193 192 Y HN 0.852 nan 8.280 nan 0.000 0.452 193 T N 2.434 117.029 114.554 0.069 0.000 2.893 193 T HA 0.516 4.866 4.350 0.000 0.000 0.293 193 T C -1.549 173.026 174.700 -0.208 0.000 1.027 193 T CA -0.481 61.592 62.100 -0.045 0.000 0.988 193 T CB 0.854 69.677 68.868 -0.074 0.000 1.043 193 T HN 0.818 nan 8.240 nan 0.000 0.461 194 C N 4.924 123.984 119.300 -0.401 0.000 2.345 194 C HA 0.742 5.202 4.460 0.000 0.000 0.323 194 C C -0.635 174.109 174.990 -0.410 0.000 1.276 194 C CA -0.352 58.216 59.018 -0.749 0.000 1.543 194 C CB 0.002 27.144 27.740 -0.996 0.000 2.211 194 C HN 0.965 nan 8.230 nan 0.000 0.493 195 E N 4.074 124.060 120.200 -0.357 0.000 2.199 195 E HA 0.611 4.962 4.350 0.000 0.000 0.265 195 E C -0.838 175.655 176.600 -0.178 0.000 0.882 195 E CA -0.429 55.847 56.400 -0.207 0.000 0.759 195 E CB 1.933 31.550 29.700 -0.139 0.000 1.148 195 E HN 0.786 nan 8.360 nan 0.000 0.412 196 A N 2.549 125.285 122.820 -0.140 0.000 2.288 196 A HA 0.531 4.851 4.320 0.000 0.000 0.320 196 A C -0.358 177.181 177.584 -0.075 0.000 1.217 196 A CA -0.583 51.381 52.037 -0.122 0.000 0.840 196 A CB 1.009 19.922 19.000 -0.146 0.000 1.179 196 A HN 0.486 nan 8.150 nan 0.000 0.504 197 T N 3.351 117.873 114.554 -0.053 0.000 2.772 197 T HA 0.469 4.819 4.350 0.000 0.000 0.288 197 T C -0.600 174.111 174.700 0.018 0.000 0.994 197 T CA -0.046 62.043 62.100 -0.019 0.000 0.951 197 T CB 0.108 68.962 68.868 -0.023 0.000 0.933 197 T HN 0.702 nan 8.240 nan 0.000 0.447 198 H N 1.951 120.966 119.070 -0.092 0.000 2.851 198 H HA 0.316 4.872 4.556 0.000 0.000 0.372 198 H C 0.890 176.192 175.328 -0.043 0.000 1.158 198 H CA -0.728 55.263 56.048 -0.095 0.000 1.159 198 H CB 1.925 31.610 29.762 -0.130 0.000 1.757 198 H HN 0.586 nan 8.280 nan 0.000 0.546 199 K N 1.204 121.265 120.400 -0.566 0.000 2.173 199 K HA -0.164 4.156 4.320 0.000 0.000 0.207 199 K C 1.260 177.783 176.600 -0.129 0.000 1.046 199 K CA 2.290 58.371 56.287 -0.343 0.000 0.929 199 K CB -0.081 32.164 32.500 -0.426 0.000 0.720 199 K HN 0.661 nan 8.250 nan 0.000 0.453 200 T N -2.284 112.281 114.554 0.018 0.000 3.098 200 T HA -0.002 4.348 4.350 0.000 0.000 0.266 200 T C 0.698 175.455 174.700 0.095 0.000 1.145 200 T CA 0.425 62.617 62.100 0.153 0.000 1.092 200 T CB 0.069 69.131 68.868 0.322 0.000 0.908 200 T HN 0.105 nan 8.240 nan 0.000 0.526 201 S N -1.169 114.569 115.700 0.063 0.000 2.543 201 S HA 0.396 4.866 4.470 0.000 0.000 0.273 201 S C 0.740 175.348 174.600 0.014 0.000 1.152 201 S CA -0.498 57.724 58.200 0.038 0.000 0.910 201 S CB 1.461 64.688 63.200 0.044 0.000 1.105 201 S HN 0.139 nan 8.310 nan 0.000 0.465 202 T N 2.519 117.077 114.554 0.006 0.000 2.746 202 T HA 0.029 4.379 4.350 0.000 0.000 0.267 202 T C 0.770 175.467 174.700 -0.005 0.000 1.039 202 T CA 1.239 63.337 62.100 -0.003 0.000 1.142 202 T CB -0.146 68.720 68.868 -0.003 0.000 0.866 202 T HN 0.564 nan 8.240 nan 0.000 0.444 203 S N 2.400 118.099 115.700 -0.002 0.000 2.585 203 S HA 0.395 4.865 4.470 0.000 0.000 0.277 203 S C -2.295 172.300 174.600 -0.008 0.000 1.241 203 S CA -1.252 56.944 58.200 -0.007 0.000 1.041 203 S CB 1.206 64.403 63.200 -0.006 0.000 0.987 203 S HN 0.271 nan 8.310 nan 0.000 0.512 204 P HA 0.319 nan 4.420 nan 0.000 0.277 204 P C -0.923 176.357 177.300 -0.033 0.000 1.240 204 P CA -0.404 62.679 63.100 -0.028 0.000 0.798 204 P CB 0.583 32.259 31.700 -0.040 0.000 0.979 205 I N 1.855 122.400 120.570 -0.042 0.000 2.325 205 I HA 0.249 4.419 4.170 0.000 0.000 0.291 205 I C 0.485 176.558 176.117 -0.072 0.000 1.019 205 I CA -0.614 60.658 61.300 -0.046 0.000 1.302 205 I CB 1.504 39.477 38.000 -0.044 0.000 1.401 205 I HN 0.082 nan 8.210 nan 0.000 0.485 206 V N 7.860 127.734 119.914 -0.067 0.000 2.656 206 V HA 0.576 4.696 4.120 0.000 0.000 0.307 206 V C -0.941 175.106 176.094 -0.078 0.000 1.051 206 V CA -0.436 61.812 62.300 -0.087 0.000 0.893 206 V CB 1.911 33.689 31.823 -0.074 0.000 0.999 206 V HN 0.587 nan 8.190 nan 0.000 0.426 207 K N 4.230 124.570 120.400 -0.099 0.000 2.443 207 K HA 0.727 5.047 4.320 0.000 0.000 0.252 207 K C -1.127 175.444 176.600 -0.048 0.000 0.933 207 K CA -0.443 55.800 56.287 -0.072 0.000 0.792 207 K CB 2.198 34.640 32.500 -0.096 0.000 1.185 207 K HN 0.775 nan 8.250 nan 0.000 0.425 208 S N 1.238 116.944 115.700 0.011 0.000 2.697 208 S HA 0.814 5.284 4.470 0.000 0.000 0.289 208 S C -1.234 173.475 174.600 0.182 0.000 1.149 208 S CA -0.905 57.324 58.200 0.049 0.000 0.850 208 S CB 1.347 64.536 63.200 -0.018 0.000 1.151 208 S HN 0.555 nan 8.310 nan 0.000 0.491 209 F N -0.737 119.262 119.950 0.082 0.000 2.672 209 F HA 0.607 5.134 4.527 0.000 0.000 0.311 209 F C -1.828 174.063 175.800 0.152 0.000 1.113 209 F CA -0.917 57.136 58.000 0.088 0.000 0.996 209 F CB 0.836 39.881 39.000 0.074 0.000 1.286 209 F HN 0.366 nan 8.300 nan 0.000 0.441 210 N N 3.451 122.278 118.700 0.212 0.000 2.421 210 N HA 0.342 5.082 4.740 0.000 0.000 0.285 210 N C -0.283 175.407 175.510 0.299 0.000 1.027 210 N CA -0.692 52.428 53.050 0.118 0.000 0.918 210 N CB 2.270 40.803 38.487 0.076 0.000 1.152 210 N HN 0.835 nan 8.380 nan 0.000 0.485 211 R N 0.000 120.652 120.500 0.254 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.272 56.100 0.286 0.000 0.921 211 R CB 0.000 30.342 30.300 0.070 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535