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 1ugw_1_C DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHKSFITG DATA SEQUENCE FTPVKISLDF PSEYIMEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWLDYFSMY LSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.921 174.900 0.034 0.000 0.946 1 G CA 0.000 45.030 45.100 -0.117 0.000 0.502 2 K N 0.519 120.958 120.400 0.064 0.000 2.262 2 K HA 0.636 4.956 4.320 -0.000 0.000 0.282 2 K C 0.523 177.179 176.600 0.094 0.000 1.066 2 K CA -0.213 56.164 56.287 0.150 0.000 0.901 2 K CB 0.841 33.501 32.500 0.266 0.000 1.089 2 K HN 0.789 nan 8.250 nan 0.000 0.476 3 A N 4.142 127.006 122.820 0.073 0.000 2.386 3 A HA 0.435 4.755 4.320 -0.000 0.000 0.248 3 A C -0.489 177.164 177.584 0.115 0.000 1.082 3 A CA -0.270 51.778 52.037 0.019 0.000 0.789 3 A CB -0.093 18.926 19.000 0.031 0.000 1.025 3 A HN 0.733 nan 8.150 nan 0.000 0.490 4 F N -0.689 119.215 119.950 -0.076 0.000 2.626 4 F HA 0.777 5.304 4.527 -0.000 0.000 0.311 4 F C -1.119 174.680 175.800 -0.001 0.000 1.088 4 F CA -1.287 56.651 58.000 -0.102 0.000 0.949 4 F CB 1.962 40.656 39.000 -0.510 0.000 1.322 4 F HN 0.390 nan 8.300 nan 0.000 0.461 5 D N 1.540 122.086 120.400 0.243 0.000 2.365 5 D HA 0.208 4.848 4.640 -0.000 0.000 0.235 5 D C -0.474 176.046 176.300 0.367 0.000 1.368 5 D CA -0.228 53.913 54.000 0.235 0.000 1.001 5 D CB 1.187 42.084 40.800 0.162 0.000 1.364 5 D HN 0.597 nan 8.370 nan 0.000 0.577 6 D N 2.037 122.741 120.400 0.507 0.000 2.224 6 D HA 0.191 4.831 4.640 -0.000 0.000 0.205 6 D C 1.366 177.785 176.300 0.197 0.000 0.965 6 D CA 1.543 55.827 54.000 0.473 0.000 0.852 6 D CB 0.073 41.269 40.800 0.660 0.000 0.947 6 D HN 0.757 nan 8.370 nan 0.000 0.494 7 G N 0.012 108.772 108.800 -0.066 0.000 2.660 7 G HA2 0.120 4.080 3.960 -0.000 0.000 0.247 7 G HA3 0.120 4.080 3.960 -0.000 0.000 0.247 7 G C -0.560 173.741 174.900 -0.997 0.000 1.328 7 G CA -0.354 44.417 45.100 -0.549 0.000 0.884 7 G HN 0.511 nan 8.290 nan 0.000 0.531 8 A N -0.692 121.506 122.820 -1.037 0.000 2.312 8 A HA 0.948 5.268 4.320 -0.000 0.000 0.326 8 A C -0.471 176.593 177.584 -0.866 0.000 1.172 8 A CA -0.156 51.409 52.037 -0.786 0.000 0.821 8 A CB 0.825 19.530 19.000 -0.492 0.000 1.166 8 A HN 1.248 nan 8.150 nan 0.000 0.493 9 F N -0.381 119.351 119.950 -0.363 0.000 2.900 9 F HA 0.478 5.005 4.527 -0.000 0.000 0.375 9 F C 1.612 177.355 175.800 -0.094 0.000 1.258 9 F CA -0.185 57.658 58.000 -0.261 0.000 1.094 9 F CB 0.942 39.749 39.000 -0.320 0.000 1.505 9 F HN 0.449 nan 8.300 nan 0.000 0.510 10 T N -0.557 114.118 114.554 0.203 0.000 3.051 10 T HA 0.476 4.826 4.350 -0.000 0.000 0.255 10 T C 0.377 175.209 174.700 0.220 0.000 1.085 10 T CA 0.780 62.977 62.100 0.162 0.000 1.109 10 T CB 0.079 69.043 68.868 0.159 0.000 0.921 10 T HN 0.826 nan 8.240 nan 0.000 0.488 11 G N 0.261 109.199 108.800 0.230 0.000 2.321 11 G HA2 0.527 4.486 3.960 -0.000 0.000 0.296 11 G HA3 0.527 4.486 3.960 -0.000 0.000 0.296 11 G C -2.193 172.800 174.900 0.155 0.000 1.287 11 G CA -0.994 44.258 45.100 0.253 0.000 0.846 11 G HN 0.199 nan 8.290 nan 0.000 0.508 12 I N 0.308 120.948 120.570 0.117 0.000 2.465 12 I HA 0.461 4.631 4.170 -0.000 0.000 0.291 12 I C 0.897 176.936 176.117 -0.129 0.000 1.014 12 I CA -0.790 60.502 61.300 -0.012 0.000 1.093 12 I CB 2.549 40.612 38.000 0.106 0.000 1.267 12 I HN 0.604 nan 8.210 nan 0.000 0.431 13 R N 2.584 122.917 120.500 -0.278 0.000 2.191 13 R HA 0.258 4.598 4.340 -0.000 0.000 0.196 13 R C 0.147 176.329 176.300 -0.197 0.000 0.991 13 R CA 0.249 56.209 56.100 -0.234 0.000 1.075 13 R CB 0.867 30.981 30.300 -0.310 0.000 1.040 13 R HN 0.612 nan 8.270 nan 0.000 0.526 14 E N 0.511 120.536 120.200 -0.291 0.000 2.363 14 E HA 0.342 4.691 4.350 -0.000 0.000 0.281 14 E C -1.577 174.757 176.600 -0.443 0.000 0.953 14 E CA -0.479 55.726 56.400 -0.324 0.000 0.778 14 E CB 1.856 31.392 29.700 -0.274 0.000 1.220 14 E HN -0.040 nan 8.360 nan 0.000 0.431 15 I N 3.089 123.362 120.570 -0.496 0.000 2.465 15 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 15 I C -0.746 175.035 176.117 -0.560 0.000 1.014 15 I CA -0.973 59.943 61.300 -0.641 0.000 1.093 15 I CB 1.857 39.388 38.000 -0.783 0.000 1.267 15 I HN 0.343 nan 8.210 nan 0.000 0.431 16 N N 7.422 125.767 118.700 -0.592 0.000 2.442 16 N HA 0.627 5.367 4.740 -0.000 0.000 0.274 16 N C -1.211 174.034 175.510 -0.442 0.000 1.002 16 N CA -0.450 52.336 53.050 -0.440 0.000 0.910 16 N CB 2.515 40.784 38.487 -0.364 0.000 1.244 16 N HN 0.396 nan 8.380 nan 0.000 0.492 17 L N -0.571 120.470 121.223 -0.304 0.000 2.341 17 L HA 0.865 5.205 4.340 -0.000 0.000 0.254 17 L C -0.066 176.747 176.870 -0.094 0.000 1.040 17 L CA -0.904 53.840 54.840 -0.160 0.000 0.837 17 L CB 1.610 43.664 42.059 -0.008 0.000 1.425 17 L HN 0.409 nan 8.230 nan 0.000 0.414 18 S N -0.538 115.138 115.700 -0.041 0.000 2.569 18 S HA 0.913 5.383 4.470 -0.000 0.000 0.280 18 S C -1.155 173.519 174.600 0.124 0.000 1.111 18 S CA -0.460 57.739 58.200 -0.003 0.000 0.887 18 S CB 1.570 64.724 63.200 -0.077 0.000 1.095 18 S HN 1.358 nan 8.310 nan 0.000 0.476 19 Y N -0.322 120.085 120.300 0.178 0.000 2.655 19 Y HA 0.788 5.338 4.550 -0.000 0.000 0.336 19 Y C -1.240 174.932 175.900 0.454 0.000 1.154 19 Y CA -1.161 57.127 58.100 0.313 0.000 1.055 19 Y CB 1.020 39.613 38.460 0.221 0.000 1.295 19 Y HN 0.827 nan 8.280 nan 0.000 0.465 20 N N 0.547 119.542 118.700 0.491 0.000 2.346 20 N HA 0.243 4.983 4.740 -0.000 0.000 0.289 20 N C 0.062 175.748 175.510 0.293 0.000 1.027 20 N CA -0.806 52.378 53.050 0.223 0.000 0.864 20 N CB 1.616 40.187 38.487 0.139 0.000 1.370 20 N HN 0.791 nan 8.380 nan 0.000 0.481 21 K N 1.734 122.277 120.400 0.239 0.000 2.360 21 K HA -0.111 4.209 4.320 -0.000 0.000 0.201 21 K C 0.293 176.958 176.600 0.108 0.000 1.046 21 K CA 1.444 57.864 56.287 0.222 0.000 0.940 21 K CB 0.145 32.748 32.500 0.172 0.000 0.748 21 K HN 0.619 nan 8.250 nan 0.000 0.465 22 E N 0.299 120.543 120.200 0.072 0.000 2.473 22 E HA 0.002 4.351 4.350 -0.000 0.000 0.204 22 E C 0.953 177.543 176.600 -0.017 0.000 0.994 22 E CA 0.828 57.241 56.400 0.021 0.000 0.945 22 E CB 0.891 30.598 29.700 0.011 0.000 0.990 22 E HN 0.593 nan 8.360 nan 0.000 0.493 23 T N -1.630 112.920 114.554 -0.008 0.000 3.330 23 T HA 0.678 5.028 4.350 -0.000 0.000 0.185 23 T C 0.628 175.212 174.700 -0.194 0.000 0.874 23 T CA 0.226 62.221 62.100 -0.176 0.000 1.268 23 T CB 0.472 69.222 68.868 -0.195 0.000 1.866 23 T HN 0.062 nan 8.240 nan 0.000 0.395 24 A N -0.171 122.600 122.820 -0.083 0.000 2.588 24 A HA 0.644 4.964 4.320 -0.000 0.000 0.309 24 A C -1.461 176.318 177.584 0.324 0.000 1.173 24 A CA -0.872 51.193 52.037 0.047 0.000 0.631 24 A CB 0.097 19.015 19.000 -0.136 0.000 1.364 24 A HN 0.492 nan 8.150 nan 0.000 0.526 25 I N 1.355 122.079 120.570 0.258 0.000 2.529 25 I HA 0.359 4.529 4.170 -0.000 0.000 0.284 25 I C 1.263 177.430 176.117 0.084 0.000 1.082 25 I CA 1.142 62.565 61.300 0.205 0.000 1.406 25 I CB 0.373 38.450 38.000 0.129 0.000 1.405 25 I HN 0.878 nan 8.210 nan 0.000 0.548 26 G N 5.827 114.439 108.800 -0.313 0.000 2.495 26 G HA2 0.083 4.043 3.960 -0.000 0.000 0.219 26 G HA3 0.083 4.043 3.960 -0.000 0.000 0.219 26 G C 0.029 174.644 174.900 -0.476 0.000 1.875 26 G CA -0.099 44.471 45.100 -0.883 0.000 0.757 26 G HN 0.554 nan 8.290 nan 0.000 0.682 27 D N -0.101 120.032 120.400 -0.445 0.000 2.313 27 D HA 0.482 5.122 4.640 -0.000 0.000 0.247 27 D C -1.488 174.782 176.300 -0.051 0.000 1.094 27 D CA 0.293 54.167 54.000 -0.210 0.000 0.925 27 D CB 2.274 42.956 40.800 -0.197 0.000 1.188 27 D HN 0.034 nan 8.370 nan 0.000 0.430 28 F N 0.904 120.708 119.950 -0.243 0.000 2.630 28 F HA 0.192 4.719 4.527 -0.000 0.000 0.325 28 F C -1.162 174.469 175.800 -0.283 0.000 1.184 28 F CA -0.470 57.379 58.000 -0.252 0.000 1.011 28 F CB 1.635 40.497 39.000 -0.230 0.000 1.268 28 F HN 0.159 nan 8.300 nan 0.000 0.480 29 Q N 5.220 124.563 119.800 -0.761 0.000 2.340 29 Q HA 0.749 5.089 4.340 -0.000 0.000 0.276 29 Q C -2.284 173.252 176.000 -0.773 0.000 1.048 29 Q CA -0.775 54.653 55.803 -0.624 0.000 0.832 29 Q CB 2.890 31.353 28.738 -0.459 0.000 1.373 29 Q HN 0.550 nan 8.270 nan 0.000 0.409 30 V N 2.520 122.063 119.914 -0.619 0.000 2.656 30 V HA 0.473 4.593 4.120 -0.000 0.000 0.307 30 V C -0.601 175.078 176.094 -0.692 0.000 1.051 30 V CA -0.803 61.047 62.300 -0.750 0.000 0.893 30 V CB 2.032 33.299 31.823 -0.927 0.000 0.999 30 V HN 0.634 nan 8.190 nan 0.000 0.426 31 V N 5.048 124.594 119.914 -0.612 0.000 2.333 31 V HA 0.423 4.543 4.120 -0.000 0.000 0.274 31 V C -0.603 175.179 176.094 -0.520 0.000 1.028 31 V CA -0.421 61.613 62.300 -0.444 0.000 0.851 31 V CB 0.583 32.217 31.823 -0.316 0.000 1.000 31 V HN 0.723 nan 8.190 nan 0.000 0.456 32 Y N 2.270 122.377 120.300 -0.321 0.000 2.480 32 Y HA 0.486 5.035 4.550 -0.000 0.000 0.323 32 Y C 0.405 176.121 175.900 -0.307 0.000 1.267 32 Y CA -0.687 57.192 58.100 -0.370 0.000 1.336 32 Y CB 0.917 38.912 38.460 -0.776 0.000 1.361 32 Y HN 0.610 nan 8.280 nan 0.000 0.518 33 D N 0.534 120.872 120.400 -0.104 0.000 2.256 33 D HA 0.406 5.046 4.640 -0.000 0.000 0.246 33 D C -1.814 174.531 176.300 0.076 0.000 1.042 33 D CA -0.468 53.419 54.000 -0.187 0.000 0.841 33 D CB 1.211 41.661 40.800 -0.583 0.000 1.223 33 D HN 0.334 nan 8.370 nan 0.000 0.470 34 L N 3.925 125.221 121.223 0.122 0.000 2.401 34 L HA 0.457 4.797 4.340 -0.000 0.000 0.263 34 L C -0.691 176.248 176.870 0.115 0.000 1.004 34 L CA -0.243 54.696 54.840 0.166 0.000 0.881 34 L CB -0.085 42.095 42.059 0.203 0.000 1.219 34 L HN 0.701 nan 8.230 nan 0.000 0.441 35 N N 3.812 122.576 118.700 0.107 0.000 2.740 35 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 35 N C 0.934 176.511 175.510 0.113 0.000 1.062 35 N CA 0.877 53.985 53.050 0.097 0.000 0.704 35 N CB -1.058 37.466 38.487 0.062 0.000 0.968 35 N HN 1.169 nan 8.380 nan 0.000 0.547 36 G N -2.460 106.432 108.800 0.152 0.000 2.194 36 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.236 36 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.236 36 G C -0.018 174.955 174.900 0.122 0.000 0.987 36 G CA 0.254 45.454 45.100 0.167 0.000 0.635 36 G HN 0.486 nan 8.290 nan 0.000 0.520 37 S N 1.779 117.535 115.700 0.093 0.000 2.482 37 S HA 0.677 5.147 4.470 -0.000 0.000 0.303 37 S C -2.634 171.998 174.600 0.053 0.000 1.091 37 S CA -1.076 57.167 58.200 0.073 0.000 1.057 37 S CB 2.658 65.909 63.200 0.086 0.000 1.031 37 S HN 0.136 nan 8.310 nan 0.000 0.485 38 P HA 0.204 nan 4.420 nan 0.000 0.268 38 P C -1.392 175.933 177.300 0.041 0.000 1.205 38 P CA -0.025 63.058 63.100 -0.029 0.000 0.771 38 P CB 0.194 31.855 31.700 -0.065 0.000 0.858 39 Y N 2.744 122.987 120.300 -0.094 0.000 2.322 39 Y HA 0.356 4.906 4.550 -0.000 0.000 0.324 39 Y C -1.019 174.809 175.900 -0.121 0.000 1.027 39 Y CA -0.930 57.131 58.100 -0.065 0.000 1.179 39 Y CB 1.235 39.692 38.460 -0.006 0.000 1.136 39 Y HN 0.017 nan 8.280 nan 0.000 0.449 40 V N 6.520 126.222 119.914 -0.355 0.000 2.427 40 V HA 0.392 4.512 4.120 -0.000 0.000 0.268 40 V C 0.940 176.934 176.094 -0.168 0.000 1.046 40 V CA 0.103 62.250 62.300 -0.255 0.000 0.970 40 V CB 0.493 32.158 31.823 -0.264 0.000 1.001 40 V HN 0.961 nan 8.190 nan 0.000 0.476 41 G N 4.031 112.805 108.800 -0.044 0.000 2.539 41 G HA2 0.316 4.276 3.960 -0.000 0.000 0.258 41 G HA3 0.316 4.276 3.960 -0.000 0.000 0.258 41 G C -0.121 174.723 174.900 -0.093 0.000 1.202 41 G CA -0.498 44.657 45.100 0.091 0.000 0.851 41 G HN 0.587 nan 8.290 nan 0.000 0.556 42 Q N 0.302 120.057 119.800 -0.076 0.000 2.361 42 Q HA 0.004 4.343 4.340 -0.000 0.000 0.276 42 Q C 0.162 175.781 176.000 -0.634 0.000 1.022 42 Q CA -0.173 55.477 55.803 -0.254 0.000 0.898 42 Q CB 0.687 29.355 28.738 -0.117 0.000 1.246 42 Q HN 0.568 nan 8.270 nan 0.000 0.410 43 N N 2.341 120.758 118.700 -0.471 0.000 2.430 43 N HA -0.010 4.730 4.740 -0.000 0.000 0.265 43 N C -1.134 174.063 175.510 -0.522 0.000 1.100 43 N CA 0.061 52.825 53.050 -0.477 0.000 0.961 43 N CB 0.417 38.742 38.487 -0.270 0.000 1.075 43 N HN 0.282 nan 8.380 nan 0.000 0.478 44 H N 3.293 122.219 119.070 -0.239 0.000 2.685 44 H HA 0.264 4.820 4.556 -0.000 0.000 0.286 44 H C -0.095 175.120 175.328 -0.189 0.000 1.102 44 H CA -0.253 55.634 56.048 -0.268 0.000 1.254 44 H CB 0.500 29.885 29.762 -0.628 0.000 1.397 44 H HN 0.347 nan 8.280 nan 0.000 0.473 45 K N 1.335 121.716 120.400 -0.031 0.000 2.123 45 K HA 0.286 4.606 4.320 -0.000 0.000 0.259 45 K C 0.582 177.160 176.600 -0.037 0.000 0.960 45 K CA -0.692 55.568 56.287 -0.046 0.000 0.872 45 K CB 2.159 34.650 32.500 -0.015 0.000 1.079 45 K HN 0.375 nan 8.250 nan 0.000 0.440 46 S N 0.874 116.515 115.700 -0.098 0.000 2.584 46 S HA 0.070 4.540 4.470 -0.000 0.000 0.270 46 S C 0.776 175.443 174.600 0.113 0.000 1.346 46 S CA -0.455 57.672 58.200 -0.122 0.000 1.018 46 S CB 0.195 63.306 63.200 -0.147 0.000 0.899 46 S HN 0.444 nan 8.310 nan 0.000 0.542 47 F N 2.052 122.022 119.950 0.034 0.000 2.604 47 F HA 0.219 4.746 4.527 -0.000 0.000 0.298 47 F C 0.993 176.795 175.800 0.004 0.000 1.131 47 F CA -0.161 57.874 58.000 0.058 0.000 1.457 47 F CB -1.093 38.011 39.000 0.174 0.000 1.095 47 F HN 0.515 nan 8.300 nan 0.000 0.574 48 I N -3.334 117.322 120.570 0.143 0.000 3.445 48 I HA 0.717 4.887 4.170 -0.000 0.000 0.303 48 I C 0.166 176.357 176.117 0.124 0.000 1.129 48 I CA -0.880 60.427 61.300 0.013 0.000 0.989 48 I CB 1.885 39.737 38.000 -0.246 0.000 1.314 48 I HN -0.155 nan 8.210 nan 0.000 0.488 49 T N -2.678 111.876 114.554 -0.001 0.000 2.762 49 T HA 0.727 5.077 4.350 -0.000 0.000 0.272 49 T C 0.591 175.154 174.700 -0.228 0.000 0.982 49 T CA -0.363 61.748 62.100 0.018 0.000 1.013 49 T CB 1.027 69.895 68.868 0.000 0.000 1.309 49 T HN 1.898 nan 8.240 nan 0.000 0.572 50 G N -0.187 108.504 108.800 -0.181 0.000 2.134 50 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.209 50 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.209 50 G C -0.309 174.362 174.900 -0.381 0.000 0.993 50 G CA -0.431 44.499 45.100 -0.283 0.000 0.669 50 G HN 0.630 nan 8.290 nan 0.000 0.519 51 F N 0.774 120.688 119.950 -0.060 0.000 2.403 51 F HA 0.675 5.202 4.527 -0.000 0.000 0.326 51 F C 1.003 176.694 175.800 -0.181 0.000 1.081 51 F CA -0.408 57.530 58.000 -0.103 0.000 1.041 51 F CB 1.606 40.574 39.000 -0.054 0.000 1.234 51 F HN -0.074 nan 8.300 nan 0.000 0.503 52 T N 4.279 118.750 114.554 -0.139 0.000 2.744 52 T HA 0.305 4.655 4.350 -0.000 0.000 0.291 52 T C -2.573 172.010 174.700 -0.196 0.000 0.957 52 T CA -1.328 60.610 62.100 -0.269 0.000 1.002 52 T CB 0.981 69.511 68.868 -0.562 0.000 0.919 52 T HN 0.214 nan 8.240 nan 0.000 0.468 53 P HA 0.395 nan 4.420 nan 0.000 0.279 53 P C -1.096 176.173 177.300 -0.053 0.000 1.239 53 P CA -0.414 62.645 63.100 -0.067 0.000 0.789 53 P CB 1.029 32.690 31.700 -0.065 0.000 0.933 54 V N 3.370 123.224 119.914 -0.099 0.000 2.638 54 V HA 0.401 4.521 4.120 -0.000 0.000 0.306 54 V C 0.082 176.049 176.094 -0.211 0.000 1.052 54 V CA -0.604 61.599 62.300 -0.162 0.000 0.885 54 V CB 2.109 33.692 31.823 -0.399 0.000 0.999 54 V HN 0.525 nan 8.190 nan 0.000 0.424 55 K N 4.867 125.170 120.400 -0.163 0.000 2.358 55 K HA 0.661 4.981 4.320 -0.000 0.000 0.260 55 K C -1.338 175.151 176.600 -0.184 0.000 0.956 55 K CA -0.571 55.604 56.287 -0.186 0.000 0.834 55 K CB 1.281 33.699 32.500 -0.136 0.000 1.102 55 K HN 0.683 nan 8.250 nan 0.000 0.431 56 I N 3.315 123.709 120.570 -0.293 0.000 2.337 56 I HA 0.089 4.259 4.170 -0.000 0.000 0.285 56 I C -0.194 175.707 176.117 -0.360 0.000 1.041 56 I CA -0.499 60.568 61.300 -0.389 0.000 1.199 56 I CB 1.680 39.321 38.000 -0.599 0.000 1.370 56 I HN 0.477 nan 8.210 nan 0.000 0.470 57 S N 7.804 123.368 115.700 -0.227 0.000 2.404 57 S HA 0.545 5.014 4.470 -0.000 0.000 0.309 57 S C -0.297 174.243 174.600 -0.099 0.000 1.076 57 S CA -0.611 57.500 58.200 -0.148 0.000 1.095 57 S CB 0.179 63.335 63.200 -0.072 0.000 0.972 57 S HN 0.412 nan 8.310 nan 0.000 0.484 58 L N 3.543 124.708 121.223 -0.097 0.000 2.375 58 L HA 0.395 4.735 4.340 -0.000 0.000 0.271 58 L C 0.416 177.340 176.870 0.090 0.000 1.107 58 L CA -0.741 54.102 54.840 0.004 0.000 0.806 58 L CB 0.721 42.793 42.059 0.023 0.000 1.146 58 L HN 0.558 nan 8.230 nan 0.000 0.447 59 D N 2.014 122.484 120.400 0.116 0.000 2.688 59 D HA 0.057 4.697 4.640 -0.000 0.000 0.228 59 D C -0.269 176.124 176.300 0.153 0.000 1.116 59 D CA -0.318 53.752 54.000 0.117 0.000 1.023 59 D CB -0.331 40.520 40.800 0.085 0.000 1.100 59 D HN 0.182 nan 8.370 nan 0.000 0.487 60 F N 2.784 122.763 119.950 0.047 0.000 2.572 60 F HA 0.230 4.757 4.527 -0.000 0.000 0.370 60 F C -1.181 174.657 175.800 0.063 0.000 1.103 60 F CA -1.453 56.586 58.000 0.066 0.000 1.286 60 F CB 0.983 40.011 39.000 0.048 0.000 1.105 60 F HN 0.238 nan 8.300 nan 0.000 0.583 61 P HA 0.053 nan 4.420 nan 0.000 0.275 61 P C 0.766 177.934 177.300 -0.221 0.000 1.310 61 P CA 0.551 63.084 63.100 -0.944 0.000 0.904 61 P CB 0.202 31.136 31.700 -1.276 0.000 1.381 62 S N -0.647 115.008 115.700 -0.075 0.000 2.428 62 S HA -0.078 4.391 4.470 -0.000 0.000 0.230 62 S C 0.895 175.572 174.600 0.129 0.000 1.014 62 S CA 0.291 58.518 58.200 0.045 0.000 0.957 62 S CB -0.501 62.712 63.200 0.023 0.000 0.784 62 S HN 0.315 nan 8.310 nan 0.000 0.499 63 E N 0.292 120.564 120.200 0.119 0.000 2.166 63 E HA 0.506 4.856 4.350 -0.000 0.000 0.275 63 E C -1.378 175.342 176.600 0.201 0.000 0.941 63 E CA -1.085 55.363 56.400 0.080 0.000 0.784 63 E CB 0.924 30.677 29.700 0.088 0.000 1.115 63 E HN 0.571 nan 8.360 nan 0.000 0.399 64 Y N 1.974 122.354 120.300 0.134 0.000 2.597 64 Y HA 0.449 4.999 4.550 -0.000 0.000 0.340 64 Y C -0.801 175.207 175.900 0.180 0.000 1.097 64 Y CA -1.581 56.616 58.100 0.163 0.000 1.037 64 Y CB 0.489 39.039 38.460 0.149 0.000 1.305 64 Y HN 0.227 nan 8.280 nan 0.000 0.463 65 I N 3.657 124.433 120.570 0.343 0.000 2.618 65 I HA 0.052 4.221 4.170 -0.000 0.000 0.284 65 I C 0.557 176.872 176.117 0.329 0.000 1.146 65 I CA 0.518 62.010 61.300 0.320 0.000 1.425 65 I CB 0.708 38.953 38.000 0.408 0.000 1.383 65 I HN 0.976 nan 8.210 nan 0.000 0.562 66 M N 3.935 123.671 119.600 0.226 0.000 2.379 66 M HA 0.206 4.686 4.480 -0.000 0.000 0.265 66 M C 0.328 176.736 176.300 0.181 0.000 1.095 66 M CA 0.350 55.772 55.300 0.204 0.000 1.075 66 M CB 0.860 33.527 32.600 0.112 0.000 1.443 66 M HN 0.598 nan 8.290 nan 0.000 0.519 67 E N 0.585 120.899 120.200 0.190 0.000 2.354 67 E HA 0.441 4.791 4.350 -0.000 0.000 0.283 67 E C -1.836 174.863 176.600 0.165 0.000 0.938 67 E CA -0.470 56.023 56.400 0.155 0.000 0.777 67 E CB 2.782 32.536 29.700 0.091 0.000 1.222 67 E HN -0.117 nan 8.360 nan 0.000 0.423 68 V N 3.189 123.194 119.914 0.151 0.000 2.487 68 V HA 0.615 4.735 4.120 -0.000 0.000 0.298 68 V C -0.373 175.731 176.094 0.016 0.000 1.028 68 V CA -0.368 61.981 62.300 0.081 0.000 0.860 68 V CB 1.447 33.437 31.823 0.278 0.000 0.991 68 V HN 0.748 nan 8.190 nan 0.000 0.427 69 S N 2.896 118.478 115.700 -0.196 0.000 2.661 69 S HA 1.041 5.511 4.470 -0.000 0.000 0.285 69 S C -0.286 173.878 174.600 -0.726 0.000 1.138 69 S CA -0.098 57.824 58.200 -0.464 0.000 0.855 69 S CB 2.494 65.495 63.200 -0.331 0.000 1.136 69 S HN 1.491 nan 8.310 nan 0.000 0.484 70 G N -0.388 107.647 108.800 -1.275 0.000 2.348 70 G HA2 0.525 4.485 3.960 -0.000 0.000 0.296 70 G HA3 0.525 4.485 3.960 -0.000 0.000 0.296 70 G C -2.598 171.865 174.900 -0.728 0.000 1.258 70 G CA -0.644 43.981 45.100 -0.792 0.000 0.868 70 G HN 0.666 nan 8.290 nan 0.000 0.488 71 Y N -0.086 120.157 120.300 -0.095 0.000 2.492 71 Y HA 0.670 5.219 4.550 -0.000 0.000 0.346 71 Y C 0.419 176.480 175.900 0.268 0.000 0.997 71 Y CA -0.340 57.815 58.100 0.092 0.000 1.025 71 Y CB 2.742 41.214 38.460 0.019 0.000 1.263 71 Y HN 0.761 nan 8.280 nan 0.000 0.454 72 T N -0.562 114.232 114.554 0.401 0.000 2.885 72 T HA 0.968 5.318 4.350 -0.000 0.000 0.285 72 T C -0.137 174.689 174.700 0.210 0.000 1.019 72 T CA -0.626 61.648 62.100 0.289 0.000 1.010 72 T CB 1.967 70.971 68.868 0.225 0.000 1.022 72 T HN 1.056 nan 8.240 nan 0.000 0.466 73 G N 1.096 109.986 108.800 0.151 0.000 2.506 73 G HA2 0.391 4.351 3.960 -0.000 0.000 0.292 73 G HA3 0.391 4.351 3.960 -0.000 0.000 0.292 73 G C -1.704 173.239 174.900 0.072 0.000 1.425 73 G CA -0.985 44.177 45.100 0.103 0.000 0.788 73 G HN 0.844 nan 8.290 nan 0.000 0.490 74 N N -0.255 118.474 118.700 0.048 0.000 2.488 74 N HA 0.454 5.194 4.740 -0.000 0.000 0.274 74 N C -0.924 174.581 175.510 -0.008 0.000 1.111 74 N CA 0.017 53.091 53.050 0.039 0.000 0.974 74 N CB 1.578 40.083 38.487 0.029 0.000 1.089 74 N HN 0.246 nan 8.380 nan 0.000 0.465 75 V N 2.401 122.309 119.914 -0.011 0.000 2.488 75 V HA 0.184 4.304 4.120 -0.000 0.000 0.293 75 V C 0.346 176.467 176.094 0.045 0.000 1.027 75 V CA -0.707 61.517 62.300 -0.127 0.000 0.862 75 V CB 1.160 32.684 31.823 -0.500 0.000 1.008 75 V HN 0.862 nan 8.190 nan 0.000 0.428 76 S N 3.666 119.405 115.700 0.065 0.000 3.641 76 S HA -0.205 4.265 4.470 -0.000 0.000 0.346 76 S C 1.434 176.027 174.600 -0.010 0.000 1.074 76 S CA 1.598 59.889 58.200 0.151 0.000 1.026 76 S CB -1.237 62.224 63.200 0.435 0.000 0.908 76 S HN 2.305 nan 8.310 nan 0.000 0.479 77 G N -1.447 107.306 108.800 -0.078 0.000 2.176 77 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.253 77 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.253 77 G C -0.267 174.453 174.900 -0.300 0.000 0.979 77 G CA 0.397 45.360 45.100 -0.228 0.000 0.641 77 G HN 0.702 nan 8.290 nan 0.000 0.530 78 Y N -0.379 120.002 120.300 0.136 0.000 2.377 78 Y HA 0.597 5.146 4.550 -0.000 0.000 0.339 78 Y C 0.538 176.509 175.900 0.118 0.000 1.011 78 Y CA -1.175 57.015 58.100 0.150 0.000 1.093 78 Y CB 2.109 40.716 38.460 0.245 0.000 1.201 78 Y HN 0.053 nan 8.280 nan 0.000 0.455 79 V N 5.328 125.406 119.914 0.273 0.000 2.432 79 V HA 0.482 4.602 4.120 -0.000 0.000 0.271 79 V C 0.017 176.241 176.094 0.216 0.000 1.046 79 V CA -0.376 62.038 62.300 0.189 0.000 0.945 79 V CB 0.288 32.198 31.823 0.145 0.000 0.992 79 V HN 0.641 nan 8.190 nan 0.000 0.471 80 V N 3.333 123.359 119.914 0.186 0.000 3.167 80 V HA 0.669 4.789 4.120 -0.000 0.000 0.310 80 V C -0.464 175.740 176.094 0.183 0.000 1.207 80 V CA -0.977 61.441 62.300 0.197 0.000 1.059 80 V CB 2.166 34.125 31.823 0.227 0.000 1.079 80 V HN 0.305 nan 8.190 nan 0.000 0.446 81 V N 2.253 122.287 119.914 0.200 0.000 2.389 81 V HA 0.395 4.515 4.120 -0.000 0.000 0.264 81 V C 1.340 177.548 176.094 0.190 0.000 1.049 81 V CA -0.091 62.353 62.300 0.239 0.000 0.932 81 V CB 0.258 32.226 31.823 0.242 0.000 1.011 81 V HN 0.901 nan 8.190 nan 0.000 0.475 82 R N 2.334 122.946 120.500 0.188 0.000 2.210 82 R HA 0.183 4.523 4.340 -0.000 0.000 0.203 82 R C 0.730 177.108 176.300 0.130 0.000 1.010 82 R CA 0.389 56.559 56.100 0.117 0.000 1.008 82 R CB 0.453 30.794 30.300 0.068 0.000 0.923 82 R HN 0.587 nan 8.270 nan 0.000 0.469 83 S N -0.112 115.694 115.700 0.176 0.000 2.550 83 S HA 0.583 5.052 4.470 -0.000 0.000 0.270 83 S C -1.675 172.996 174.600 0.118 0.000 1.145 83 S CA -0.755 57.523 58.200 0.130 0.000 0.852 83 S CB 1.287 64.543 63.200 0.093 0.000 1.119 83 S HN 0.054 nan 8.310 nan 0.000 0.465 84 L N 2.229 123.494 121.223 0.070 0.000 2.409 84 L HA 0.678 5.018 4.340 -0.000 0.000 0.262 84 L C -0.912 175.911 176.870 -0.077 0.000 0.992 84 L CA -0.570 54.246 54.840 -0.039 0.000 0.817 84 L CB 2.775 44.828 42.059 -0.011 0.000 1.350 84 L HN 0.670 nan 8.230 nan 0.000 0.411 85 T N 1.582 115.974 114.554 -0.270 0.000 2.921 85 T HA 0.614 4.964 4.350 -0.000 0.000 0.297 85 T C -1.165 173.370 174.700 -0.274 0.000 1.013 85 T CA -0.404 61.593 62.100 -0.172 0.000 0.990 85 T CB 1.184 69.964 68.868 -0.146 0.000 1.023 85 T HN 0.121 nan 8.240 nan 0.000 0.447 86 F N 2.296 122.361 119.950 0.193 0.000 2.477 86 F HA 0.553 5.080 4.527 -0.000 0.000 0.335 86 F C 0.359 176.312 175.800 0.256 0.000 1.130 86 F CA -0.950 57.196 58.000 0.243 0.000 0.948 86 F CB 1.739 40.899 39.000 0.266 0.000 1.154 86 F HN 0.225 nan 8.300 nan 0.000 0.439 87 K N 2.829 123.426 120.400 0.329 0.000 2.307 87 K HA 0.549 4.869 4.320 -0.000 0.000 0.263 87 K C -0.291 176.440 176.600 0.219 0.000 0.973 87 K CA -0.388 56.032 56.287 0.221 0.000 0.846 87 K CB 1.258 33.822 32.500 0.106 0.000 1.100 87 K HN 0.801 nan 8.250 nan 0.000 0.438 88 T N -0.260 114.411 114.554 0.196 0.000 2.889 88 T HA 0.187 4.537 4.350 -0.000 0.000 0.278 88 T C 1.095 175.770 174.700 -0.043 0.000 0.995 88 T CA -0.709 61.444 62.100 0.089 0.000 0.966 88 T CB 0.765 69.729 68.868 0.159 0.000 1.237 88 T HN 0.661 nan 8.240 nan 0.000 0.591 89 N N -0.067 118.507 118.700 -0.211 0.000 2.571 89 N HA -0.020 4.720 4.740 -0.000 0.000 0.189 89 N C 0.970 176.420 175.510 -0.102 0.000 1.154 89 N CA 0.422 53.349 53.050 -0.205 0.000 0.907 89 N CB -0.120 38.133 38.487 -0.391 0.000 0.977 89 N HN 0.647 nan 8.380 nan 0.000 0.449 90 K N -0.370 119.995 120.400 -0.058 0.000 2.367 90 K HA 0.131 4.451 4.320 -0.000 0.000 0.198 90 K C 0.438 177.008 176.600 -0.049 0.000 1.132 90 K CA 0.415 56.684 56.287 -0.030 0.000 0.941 90 K CB 0.581 33.085 32.500 0.006 0.000 1.052 90 K HN 0.243 nan 8.250 nan 0.000 0.507 91 K N 0.028 120.389 120.400 -0.065 0.000 2.614 91 K HA 0.251 4.571 4.320 -0.000 0.000 0.293 91 K C -1.398 175.077 176.600 -0.209 0.000 1.045 91 K CA -0.672 55.507 56.287 -0.180 0.000 0.880 91 K CB 1.349 33.660 32.500 -0.316 0.000 1.552 91 K HN -0.260 nan 8.250 nan 0.000 0.404 92 T N 1.523 115.910 114.554 -0.279 0.000 2.797 92 T HA 0.502 4.852 4.350 -0.000 0.000 0.279 92 T C -1.389 173.138 174.700 -0.289 0.000 0.991 92 T CA -0.350 61.652 62.100 -0.164 0.000 0.979 92 T CB 0.107 68.918 68.868 -0.094 0.000 0.943 92 T HN 0.337 nan 8.240 nan 0.000 0.444 93 Y N 1.816 122.172 120.300 0.092 0.000 2.356 93 Y HA 0.624 5.174 4.550 -0.000 0.000 0.334 93 Y C 0.937 176.777 175.900 -0.100 0.000 0.958 93 Y CA -0.194 57.982 58.100 0.126 0.000 1.196 93 Y CB 1.467 40.121 38.460 0.324 0.000 1.137 93 Y HN 1.097 nan 8.280 nan 0.000 0.485 94 G N 3.426 111.936 108.800 -0.485 0.000 2.362 94 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.517 94 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.517 94 G C -3.066 171.539 174.900 -0.492 0.000 1.256 94 G CA -1.402 43.076 45.100 -1.036 0.000 1.027 94 G HN 0.455 nan 8.290 nan 0.000 0.491 95 P HA 0.514 nan 4.420 nan 0.000 0.275 95 P C -1.489 175.469 177.300 -0.569 0.000 1.228 95 P CA 0.089 62.948 63.100 -0.401 0.000 0.786 95 P CB 0.482 32.066 31.700 -0.194 0.000 0.927 96 Y N 0.460 120.641 120.300 -0.199 0.000 2.341 96 Y HA 0.559 5.109 4.550 -0.000 0.000 0.338 96 Y C 1.262 176.918 175.900 -0.407 0.000 0.965 96 Y CA 0.510 58.305 58.100 -0.509 0.000 1.108 96 Y CB 1.717 39.960 38.460 -0.362 0.000 1.180 96 Y HN 0.936 nan 8.280 nan 0.000 0.458 97 G N 0.605 109.176 108.800 -0.383 0.000 2.416 97 G HA2 -0.062 3.897 3.960 -0.000 0.000 0.203 97 G HA3 -0.062 3.897 3.960 -0.000 0.000 0.203 97 G C -1.814 173.086 174.900 0.001 0.000 1.227 97 G CA -0.758 44.358 45.100 0.027 0.000 1.041 97 G HN 0.549 nan 8.290 nan 0.000 0.546 98 V N 1.459 121.374 119.914 0.002 0.000 2.370 98 V HA 0.548 4.668 4.120 -0.000 0.000 0.283 98 V C 1.052 177.018 176.094 -0.214 0.000 1.023 98 V CA 0.400 62.653 62.300 -0.079 0.000 0.857 98 V CB 1.185 32.974 31.823 -0.058 0.000 0.985 98 V HN 1.420 nan 8.190 nan 0.000 0.443 99 T N 0.618 114.961 114.554 -0.353 0.000 4.058 99 T HA 0.358 4.708 4.350 -0.000 0.000 0.252 99 T C 0.120 174.212 174.700 -1.013 0.000 1.264 99 T CA -0.216 61.385 62.100 -0.832 0.000 1.094 99 T CB -0.013 68.521 68.868 -0.556 0.000 1.316 99 T HN 0.528 nan 8.240 nan 0.000 0.872 100 S N 0.451 115.704 115.700 -0.745 0.000 2.540 100 S HA 0.825 5.295 4.470 -0.000 0.000 0.275 100 S C 0.207 174.771 174.600 -0.059 0.000 1.123 100 S CA 0.443 58.430 58.200 -0.355 0.000 0.907 100 S CB 1.209 64.303 63.200 -0.176 0.000 1.081 100 S HN 1.427 nan 8.310 nan 0.000 0.476 101 G N 2.134 111.005 108.800 0.118 0.000 2.358 101 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.198 101 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.198 101 G C -0.813 174.264 174.900 0.295 0.000 1.220 101 G CA -0.186 45.035 45.100 0.202 0.000 1.187 101 G HN 1.007 nan 8.290 nan 0.000 0.544 102 T N 4.456 119.154 114.554 0.240 0.000 2.744 102 T HA 0.646 4.996 4.350 -0.000 0.000 0.291 102 T C -2.201 172.522 174.700 0.038 0.000 0.957 102 T CA -0.485 61.699 62.100 0.139 0.000 1.002 102 T CB 2.011 70.942 68.868 0.105 0.000 0.919 102 T HN 0.567 nan 8.240 nan 0.000 0.468 103 P HA 0.517 nan 4.420 nan 0.000 0.276 103 P C -1.073 176.121 177.300 -0.177 0.000 1.244 103 P CA -0.560 62.194 63.100 -0.577 0.000 0.801 103 P CB 0.722 31.974 31.700 -0.746 0.000 1.006 104 F N -1.023 118.773 119.950 -0.256 0.000 2.645 104 F HA 0.694 5.221 4.527 -0.000 0.000 0.310 104 F C -1.488 174.246 175.800 -0.109 0.000 1.102 104 F CA -0.990 56.932 58.000 -0.130 0.000 0.952 104 F CB 1.808 40.765 39.000 -0.072 0.000 1.326 104 F HN 0.390 nan 8.300 nan 0.000 0.456 105 N N 2.032 120.796 118.700 0.106 0.000 2.555 105 N HA 0.455 5.194 4.740 -0.000 0.000 0.265 105 N C -2.630 172.955 175.510 0.126 0.000 1.135 105 N CA -0.542 52.522 53.050 0.023 0.000 0.925 105 N CB 2.153 40.585 38.487 -0.092 0.000 1.662 105 N HN 1.019 nan 8.380 nan 0.000 0.489 106 L N 1.779 123.089 121.223 0.145 0.000 2.401 106 L HA 0.623 4.963 4.340 -0.000 0.000 0.263 106 L C -2.871 174.065 176.870 0.111 0.000 1.004 106 L CA -1.245 53.671 54.840 0.127 0.000 0.881 106 L CB 1.443 43.594 42.059 0.155 0.000 1.219 106 L HN 0.433 nan 8.230 nan 0.000 0.441 107 P HA 0.476 nan 4.420 nan 0.000 0.286 107 P C -1.009 176.343 177.300 0.088 0.000 1.261 107 P CA -0.177 62.972 63.100 0.081 0.000 0.821 107 P CB 1.342 33.075 31.700 0.054 0.000 1.013 108 I N 2.042 122.677 120.570 0.109 0.000 2.418 108 I HA 0.249 4.419 4.170 -0.000 0.000 0.287 108 I C 1.172 177.354 176.117 0.107 0.000 1.008 108 I CA -0.291 61.074 61.300 0.109 0.000 1.104 108 I CB 2.051 40.136 38.000 0.141 0.000 1.264 108 I HN 0.342 nan 8.210 nan 0.000 0.438 109 E N 3.712 123.961 120.200 0.081 0.000 2.140 109 E HA 0.052 4.402 4.350 -0.000 0.000 0.191 109 E C 0.420 177.066 176.600 0.076 0.000 0.973 109 E CA 0.570 57.015 56.400 0.074 0.000 0.829 109 E CB 0.420 30.151 29.700 0.051 0.000 0.781 109 E HN 0.552 nan 8.360 nan 0.000 0.466 110 N N -0.601 118.137 118.700 0.063 0.000 2.425 110 N HA 0.355 5.094 4.740 -0.000 0.000 0.289 110 N C -0.908 174.626 175.510 0.039 0.000 1.074 110 N CA 0.171 53.249 53.050 0.046 0.000 0.905 110 N CB 1.860 40.365 38.487 0.030 0.000 1.586 110 N HN 0.193 nan 8.380 nan 0.000 0.490 111 G N 1.506 110.319 108.800 0.023 0.000 2.354 111 G HA2 0.111 4.070 3.960 -0.000 0.000 0.582 111 G HA3 0.111 4.070 3.960 -0.000 0.000 0.582 111 G C -2.086 172.832 174.900 0.031 0.000 1.316 111 G CA -0.914 44.199 45.100 0.021 0.000 0.995 111 G HN 0.478 nan 8.290 nan 0.000 0.573 112 L N -0.495 120.757 121.223 0.047 0.000 2.434 112 L HA 0.628 4.968 4.340 -0.000 0.000 0.260 112 L C 0.042 176.983 176.870 0.118 0.000 0.983 112 L CA -1.022 53.869 54.840 0.086 0.000 0.820 112 L CB 2.389 44.480 42.059 0.054 0.000 1.361 112 L HN 0.568 nan 8.230 nan 0.000 0.410 113 I N 2.291 122.957 120.570 0.159 0.000 2.416 113 I HA 0.111 4.281 4.170 -0.000 0.000 0.288 113 I C 0.800 177.007 176.117 0.150 0.000 1.051 113 I CA -0.171 61.205 61.300 0.125 0.000 1.375 113 I CB 1.363 39.446 38.000 0.139 0.000 1.407 113 I HN 0.468 nan 8.210 nan 0.000 0.516 114 V N 2.301 122.296 119.914 0.135 0.000 3.330 114 V HA 0.687 4.807 4.120 -0.000 0.000 0.309 114 V C 0.317 176.523 176.094 0.187 0.000 1.481 114 V CA 0.036 62.447 62.300 0.184 0.000 1.068 114 V CB 0.011 31.907 31.823 0.122 0.000 0.935 114 V HN 0.853 nan 8.190 nan 0.000 0.453 115 G N -0.313 108.580 108.800 0.154 0.000 2.387 115 G HA2 0.589 4.549 3.960 -0.000 0.000 0.294 115 G HA3 0.589 4.549 3.960 -0.000 0.000 0.294 115 G C -1.940 173.094 174.900 0.223 0.000 1.509 115 G CA -0.581 44.640 45.100 0.201 0.000 0.806 115 G HN 0.084 nan 8.290 nan 0.000 0.546 116 F N 0.191 120.551 119.950 0.682 0.000 2.588 116 F HA 0.789 5.316 4.527 -0.000 0.000 0.314 116 F C 0.300 176.449 175.800 0.583 0.000 1.069 116 F CA -0.667 57.748 58.000 0.693 0.000 0.931 116 F CB 3.075 42.575 39.000 0.833 0.000 1.260 116 F HN 0.698 nan 8.300 nan 0.000 0.465 117 K N 0.658 121.345 120.400 0.477 0.000 2.556 117 K HA 0.962 5.282 4.320 -0.000 0.000 0.274 117 K C -0.875 175.418 176.600 -0.512 0.000 0.966 117 K CA -1.047 55.173 56.287 -0.112 0.000 0.865 117 K CB 2.650 35.187 32.500 0.061 0.000 1.444 117 K HN 0.886 nan 8.250 nan 0.000 0.433 118 G N -0.032 108.041 108.800 -1.211 0.000 2.399 118 G HA2 0.374 4.334 3.960 -0.000 0.000 0.256 118 G HA3 0.374 4.334 3.960 -0.000 0.000 0.256 118 G C -1.686 172.629 174.900 -0.975 0.000 1.236 118 G CA -0.144 44.453 45.100 -0.838 0.000 0.914 118 G HN 0.758 nan 8.290 nan 0.000 0.482 119 S N -1.018 114.191 115.700 -0.819 0.000 2.533 119 S HA 0.755 5.225 4.470 -0.000 0.000 0.271 119 S C -1.567 172.879 174.600 -0.257 0.000 1.143 119 S CA -0.641 57.254 58.200 -0.509 0.000 0.891 119 S CB 1.192 63.900 63.200 -0.820 0.000 1.105 119 S HN 0.803 nan 8.310 nan 0.000 0.468 120 I N 3.711 124.200 120.570 -0.134 0.000 2.534 120 I HA 0.521 4.691 4.170 -0.000 0.000 0.288 120 I C 0.762 176.564 176.117 -0.526 0.000 1.077 120 I CA -0.705 60.462 61.300 -0.222 0.000 1.051 120 I CB 2.005 39.925 38.000 -0.133 0.000 1.234 120 I HN 0.806 nan 8.210 nan 0.000 0.425 121 G N 3.677 112.069 108.800 -0.680 0.000 3.110 121 G HA2 0.158 4.118 3.960 -0.000 0.000 0.207 121 G HA3 0.158 4.118 3.960 -0.000 0.000 0.207 121 G C 0.751 175.007 174.900 -1.073 0.000 1.841 121 G CA 0.187 44.480 45.100 -1.344 0.000 0.751 121 G HN 0.560 nan 8.290 nan 0.000 0.771 122 Y N -1.063 118.736 120.300 -0.834 0.000 2.314 122 Y HA 0.049 4.599 4.550 -0.000 0.000 0.293 122 Y C 0.875 176.168 175.900 -1.012 0.000 1.129 122 Y CA 0.199 57.720 58.100 -0.966 0.000 1.201 122 Y CB 0.269 37.799 38.460 -1.549 0.000 0.999 122 Y HN 0.149 nan 8.280 nan 0.000 0.541 123 W N -1.045 120.279 121.300 0.039 0.000 3.040 123 W HA 0.306 4.966 4.660 -0.000 0.000 0.344 123 W C -1.185 175.274 176.519 -0.100 0.000 1.201 123 W CA -1.653 55.695 57.345 0.005 0.000 1.119 123 W CB 0.512 30.046 29.460 0.123 0.000 1.478 123 W HN -0.437 nan 8.180 nan 0.000 0.586 124 L N 2.961 124.282 121.223 0.163 0.000 2.565 124 L HA 0.071 4.411 4.340 -0.000 0.000 0.275 124 L C 1.019 177.931 176.870 0.071 0.000 1.137 124 L CA 0.922 55.784 54.840 0.037 0.000 0.915 124 L CB -0.240 41.818 42.059 -0.003 0.000 1.232 124 L HN 0.240 nan 8.230 nan 0.000 0.473 125 D N 4.477 124.852 120.400 -0.042 0.000 2.103 125 D HA -0.065 4.575 4.640 -0.000 0.000 0.199 125 D C -0.307 176.068 176.300 0.125 0.000 0.978 125 D CA 1.800 55.806 54.000 0.010 0.000 0.829 125 D CB 0.058 40.794 40.800 -0.107 0.000 0.981 125 D HN 0.620 nan 8.370 nan 0.000 0.464 126 Y N -1.424 118.924 120.300 0.079 0.000 2.741 126 Y HA 0.471 5.020 4.550 -0.000 0.000 0.339 126 Y C -1.554 174.432 175.900 0.143 0.000 1.226 126 Y CA -2.168 55.978 58.100 0.077 0.000 1.072 126 Y CB 0.452 38.894 38.460 -0.030 0.000 1.331 126 Y HN -0.128 nan 8.280 nan 0.000 0.453 127 F N -0.998 119.019 119.950 0.113 0.000 2.693 127 F HA 0.915 5.442 4.527 -0.000 0.000 0.309 127 F C -1.544 174.283 175.800 0.045 0.000 1.129 127 F CA -1.210 56.809 58.000 0.032 0.000 0.948 127 F CB 1.629 40.614 39.000 -0.023 0.000 1.315 127 F HN 0.603 nan 8.300 nan 0.000 0.447 128 S N 1.859 117.521 115.700 -0.064 0.000 2.632 128 S HA 0.842 5.312 4.470 -0.000 0.000 0.289 128 S C -1.119 173.496 174.600 0.026 0.000 1.115 128 S CA -0.938 57.138 58.200 -0.207 0.000 0.889 128 S CB 2.014 65.100 63.200 -0.189 0.000 1.116 128 S HN 0.694 nan 8.310 nan 0.000 0.486 129 M N 1.697 121.248 119.600 -0.081 0.000 2.457 129 M HA 0.464 4.943 4.480 -0.000 0.000 0.300 129 M C -1.814 174.442 176.300 -0.072 0.000 1.141 129 M CA -0.506 54.770 55.300 -0.039 0.000 0.901 129 M CB 1.739 34.321 32.600 -0.031 0.000 1.687 129 M HN 0.591 nan 8.290 nan 0.000 0.449 130 Y N 2.883 123.126 120.300 -0.094 0.000 2.316 130 Y HA 0.560 5.110 4.550 -0.000 0.000 0.331 130 Y C -0.326 175.549 175.900 -0.041 0.000 1.083 130 Y CA -0.193 57.876 58.100 -0.051 0.000 1.206 130 Y CB 0.722 39.164 38.460 -0.031 0.000 1.195 130 Y HN 0.452 nan 8.280 nan 0.000 0.497 131 L N 2.693 123.977 121.223 0.102 0.000 2.362 131 L HA 0.744 5.084 4.340 -0.000 0.000 0.271 131 L C -0.195 176.716 176.870 0.068 0.000 1.002 131 L CA -0.677 54.207 54.840 0.073 0.000 0.818 131 L CB 2.118 44.200 42.059 0.038 0.000 1.298 131 L HN 0.607 nan 8.230 nan 0.000 0.420 132 S N 1.358 117.095 115.700 0.061 0.000 2.588 132 S HA 0.671 5.141 4.470 -0.000 0.000 0.269 132 S C -0.970 173.647 174.600 0.029 0.000 1.157 132 S CA -0.592 57.633 58.200 0.042 0.000 0.824 132 S CB 1.371 64.597 63.200 0.045 0.000 1.126 132 S HN 0.471 nan 8.310 nan 0.000 0.464 133 L N 0.000 121.233 121.223 0.016 0.000 2.949 133 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 133 L CA 0.000 54.842 54.840 0.003 0.000 0.813 133 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502