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 1yhg_1_A DATA FIRST_RESID 4 DATA SEQUENCE GEELFTGVVP ILVELDGDVN GHKFSVSGEG EGDATYGKLT LKFICTTGKL DATA SEQUENCE PVPWPTLVTT LGSGGQCFSR YPDHMKQHDF FKSAMPEGYV QERTISFKDD DATA SEQUENCE GNYKTRAEVK FEGDTLVNRI ELKGIDFKED GNILGHKLEY NYNSHNVYIT DATA SEQUENCE ADKQKNGIKA NFKIRHNIED GSVQLADHYQ QNTPIGDGPV LLPDNHYLST DATA SEQUENCE QSALSKDPNE KRDHMVLLEF VTAAGI 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 4.059 3.960 0.166 0.000 0.244 4 G C 0.000 174.953 174.900 0.088 0.000 0.946 4 G CA 0.000 45.102 45.100 0.003 0.000 0.502 5 E N 0.618 120.836 120.200 0.029 0.000 2.482 5 E HA 0.017 4.466 4.350 0.166 0.000 0.196 5 E C 1.944 178.631 176.600 0.145 0.000 1.047 5 E CA 1.002 57.437 56.400 0.059 0.000 0.869 5 E CB 0.133 29.807 29.700 -0.043 0.000 0.836 5 E HN 0.691 nan 8.360 nan 0.000 0.520 6 E N 0.955 121.208 120.200 0.087 0.000 2.208 6 E HA -0.137 4.312 4.350 0.166 0.000 0.193 6 E C 1.795 178.422 176.600 0.045 0.000 0.988 6 E CA 0.628 57.058 56.400 0.050 0.000 0.828 6 E CB -0.227 29.471 29.700 -0.003 0.000 0.763 6 E HN 0.278 nan 8.360 nan 0.000 0.478 7 L N -0.254 120.992 121.223 0.037 0.000 2.478 7 L HA 0.055 4.494 4.340 0.166 0.000 0.223 7 L C 0.916 177.698 176.870 -0.147 0.000 1.140 7 L CA 0.407 55.146 54.840 -0.169 0.000 0.842 7 L CB 0.028 41.763 42.059 -0.539 0.000 0.953 7 L HN 0.069 nan 8.230 nan 0.000 0.452 8 F N -1.476 118.519 119.950 0.075 0.000 2.668 8 F HA 0.072 4.698 4.527 0.165 0.000 0.301 8 F C 2.177 178.067 175.800 0.149 0.000 1.106 8 F CA 0.107 58.199 58.000 0.152 0.000 1.289 8 F CB -0.437 38.616 39.000 0.088 0.000 1.006 8 F HN -0.005 nan 8.300 nan 0.000 0.535 9 T N -2.825 111.867 114.554 0.231 0.000 2.951 9 T HA 0.192 4.642 4.350 0.166 0.000 0.268 9 T C 1.347 176.145 174.700 0.163 0.000 1.073 9 T CA 0.895 63.097 62.100 0.170 0.000 1.134 9 T CB -0.285 68.646 68.868 0.105 0.000 0.884 9 T HN 0.209 nan 8.240 nan 0.000 0.479 10 G N 0.578 109.470 108.800 0.153 0.000 2.990 10 G HA2 0.551 4.610 3.960 0.166 0.000 0.208 10 G HA3 0.551 4.610 3.960 0.166 0.000 0.208 10 G C -1.064 173.929 174.900 0.154 0.000 1.334 10 G CA -0.738 44.442 45.100 0.133 0.000 1.024 10 G HN 0.233 nan 8.290 nan 0.000 0.574 11 V N 0.786 120.760 119.914 0.100 0.000 2.427 11 V HA 0.303 4.522 4.120 0.166 0.000 0.268 11 V C -0.062 176.067 176.094 0.058 0.000 1.046 11 V CA -0.335 62.002 62.300 0.061 0.000 0.970 11 V CB 0.771 32.600 31.823 0.009 0.000 1.001 11 V HN 0.353 nan 8.190 nan 0.000 0.476 12 V N 8.550 128.512 119.914 0.080 0.000 2.394 12 V HA 0.378 4.597 4.120 0.166 0.000 0.282 12 V C -1.967 174.121 176.094 -0.010 0.000 1.031 12 V CA -1.829 60.531 62.300 0.099 0.000 0.881 12 V CB 1.761 33.744 31.823 0.266 0.000 0.982 12 V HN 0.714 nan 8.190 nan 0.000 0.451 13 P HA 0.418 nan 4.420 nan 0.000 0.275 13 P C -0.881 176.376 177.300 -0.073 0.000 1.227 13 P CA -0.074 62.989 63.100 -0.062 0.000 0.781 13 P CB 1.317 32.993 31.700 -0.040 0.000 0.906 14 I N 2.642 123.155 120.570 -0.095 0.000 2.569 14 I HA 0.446 4.716 4.170 0.166 0.000 0.296 14 I C 0.003 176.079 176.117 -0.068 0.000 1.028 14 I CA -0.986 60.270 61.300 -0.074 0.000 1.082 14 I CB 1.989 39.953 38.000 -0.061 0.000 1.264 14 I HN 0.099 nan 8.210 nan 0.000 0.429 15 L N 5.923 127.121 121.223 -0.042 0.000 2.406 15 L HA 0.594 5.033 4.340 0.166 0.000 0.272 15 L C -1.126 175.760 176.870 0.026 0.000 0.980 15 L CA -0.734 54.095 54.840 -0.019 0.000 0.831 15 L CB 2.126 44.173 42.059 -0.019 0.000 1.253 15 L HN 0.268 nan 8.230 nan 0.000 0.406 16 V N 2.579 122.538 119.914 0.075 0.000 2.495 16 V HA 0.483 4.702 4.120 0.166 0.000 0.298 16 V C -0.450 175.737 176.094 0.155 0.000 1.031 16 V CA -0.622 61.770 62.300 0.154 0.000 0.871 16 V CB 2.117 34.138 31.823 0.330 0.000 0.988 16 V HN 0.684 nan 8.190 nan 0.000 0.432 17 E N 3.634 123.905 120.200 0.119 0.000 2.256 17 E HA 0.655 5.104 4.350 0.166 0.000 0.268 17 E C -1.469 175.175 176.600 0.074 0.000 0.877 17 E CA -0.617 55.840 56.400 0.095 0.000 0.757 17 E CB 2.950 32.684 29.700 0.057 0.000 1.183 17 E HN 0.575 nan 8.360 nan 0.000 0.418 18 L N 2.798 124.060 121.223 0.065 0.000 2.438 18 L HA 0.493 4.932 4.340 0.166 0.000 0.270 18 L C -1.617 175.206 176.870 -0.079 0.000 0.972 18 L CA -0.579 54.262 54.840 0.002 0.000 0.831 18 L CB 1.560 43.631 42.059 0.019 0.000 1.273 18 L HN 0.418 nan 8.230 nan 0.000 0.405 19 D N 4.061 124.376 120.400 -0.142 0.000 2.344 19 D HA 0.581 5.321 4.640 0.166 0.000 0.239 19 D C -0.274 175.789 176.300 -0.396 0.000 1.064 19 D CA 0.004 53.867 54.000 -0.230 0.000 0.829 19 D CB 2.250 42.969 40.800 -0.136 0.000 1.129 19 D HN 0.740 nan 8.370 nan 0.000 0.506 20 G N 0.629 108.959 108.800 -0.783 0.000 2.600 20 G HA2 0.494 4.554 3.960 0.166 0.000 0.303 20 G HA3 0.494 4.554 3.960 0.166 0.000 0.303 20 G C -1.207 173.235 174.900 -0.763 0.000 1.253 20 G CA -0.415 44.055 45.100 -1.050 0.000 0.974 20 G HN 0.308 nan 8.290 nan 0.000 0.483 21 D N 0.015 120.193 120.400 -0.370 0.000 2.318 21 D HA 0.263 5.002 4.640 0.166 0.000 0.233 21 D C -1.272 175.103 176.300 0.125 0.000 1.348 21 D CA -0.181 53.791 54.000 -0.048 0.000 0.983 21 D CB 1.571 42.349 40.800 -0.038 0.000 1.416 21 D HN 0.147 nan 8.370 nan 0.000 0.558 22 V N 4.135 124.221 119.914 0.287 0.000 2.357 22 V HA 0.300 4.519 4.120 0.166 0.000 0.284 22 V C 0.552 176.816 176.094 0.284 0.000 1.018 22 V CA -0.667 61.782 62.300 0.248 0.000 0.841 22 V CB 1.137 33.016 31.823 0.093 0.000 0.991 22 V HN 0.607 nan 8.190 nan 0.000 0.437 23 N N 4.228 123.107 118.700 0.299 0.000 2.708 23 N HA -0.226 4.613 4.740 0.166 0.000 0.249 23 N C 1.135 176.803 175.510 0.263 0.000 1.097 23 N CA 1.888 55.118 53.050 0.301 0.000 0.710 23 N CB -1.056 37.625 38.487 0.322 0.000 1.032 23 N HN 1.373 nan 8.380 nan 0.000 0.551 24 G N -2.330 106.585 108.800 0.191 0.000 2.284 24 G HA2 -0.326 3.734 3.960 0.166 0.000 0.230 24 G HA3 -0.326 3.734 3.960 0.166 0.000 0.230 24 G C -0.178 174.757 174.900 0.058 0.000 1.021 24 G CA 0.194 45.336 45.100 0.071 0.000 0.619 24 G HN 0.655 nan 8.290 nan 0.000 0.510 25 H N 1.804 120.919 119.070 0.076 0.000 2.899 25 H HA 0.569 5.225 4.556 0.166 0.000 0.303 25 H C 0.539 175.969 175.328 0.170 0.000 1.042 25 H CA 0.527 56.631 56.048 0.094 0.000 1.479 25 H CB 0.682 30.484 29.762 0.066 0.000 1.493 25 H HN 0.324 nan 8.280 nan 0.000 0.534 26 K N 3.572 124.110 120.400 0.229 0.000 2.159 26 K HA 0.460 4.880 4.320 0.166 0.000 0.266 26 K C -0.922 175.822 176.600 0.240 0.000 0.975 26 K CA -0.701 55.672 56.287 0.144 0.000 0.865 26 K CB 1.200 33.721 32.500 0.034 0.000 1.087 26 K HN 0.513 nan 8.250 nan 0.000 0.446 27 F N -2.034 117.904 119.950 -0.020 0.000 2.668 27 F HA 0.633 5.257 4.527 0.161 0.000 0.309 27 F C -0.973 174.812 175.800 -0.026 0.000 1.117 27 F CA -1.000 56.981 58.000 -0.032 0.000 0.951 27 F CB 1.497 40.450 39.000 -0.078 0.000 1.323 27 F HN 0.215 nan 8.300 nan 0.000 0.451 28 S N 0.891 116.670 115.700 0.130 0.000 2.536 28 S HA 0.833 5.402 4.470 0.166 0.000 0.287 28 S C -1.400 173.312 174.600 0.187 0.000 1.101 28 S CA -0.749 57.487 58.200 0.060 0.000 0.950 28 S CB 2.107 65.332 63.200 0.041 0.000 1.056 28 S HN 0.626 nan 8.310 nan 0.000 0.481 29 V N 2.108 122.132 119.914 0.182 0.000 2.638 29 V HA 0.605 4.825 4.120 0.166 0.000 0.306 29 V C -0.320 175.925 176.094 0.251 0.000 1.052 29 V CA -0.567 61.904 62.300 0.285 0.000 0.885 29 V CB 2.047 34.080 31.823 0.350 0.000 0.999 29 V HN 0.851 nan 8.190 nan 0.000 0.424 30 S N 1.968 117.830 115.700 0.269 0.000 2.578 30 S HA 0.929 5.498 4.470 0.166 0.000 0.301 30 S C 0.122 174.877 174.600 0.258 0.000 1.091 30 S CA -0.396 57.929 58.200 0.207 0.000 1.032 30 S CB 1.948 65.225 63.200 0.129 0.000 1.064 30 S HN 1.197 nan 8.310 nan 0.000 0.508 31 G N 1.135 110.039 108.800 0.173 0.000 2.733 31 G HA2 0.649 4.709 3.960 0.166 0.000 0.297 31 G HA3 0.649 4.709 3.960 0.166 0.000 0.297 31 G C -1.836 172.999 174.900 -0.108 0.000 1.422 31 G CA -0.848 44.249 45.100 -0.005 0.000 0.942 31 G HN 0.682 nan 8.290 nan 0.000 0.510 32 E N 0.068 120.127 120.200 -0.234 0.000 2.408 32 E HA 0.862 5.311 4.350 0.166 0.000 0.275 32 E C 0.028 176.483 176.600 -0.243 0.000 0.935 32 E CA -0.799 55.493 56.400 -0.179 0.000 0.775 32 E CB 2.486 32.116 29.700 -0.117 0.000 1.277 32 E HN 1.397 nan 8.360 nan 0.000 0.455 33 G N 0.774 109.459 108.800 -0.193 0.000 2.392 33 G HA2 0.399 4.459 3.960 0.166 0.000 0.260 33 G HA3 0.399 4.459 3.960 0.166 0.000 0.260 33 G C -1.754 173.029 174.900 -0.194 0.000 1.226 33 G CA -0.269 44.704 45.100 -0.211 0.000 0.913 33 G HN 0.851 nan 8.290 nan 0.000 0.483 34 E N -1.266 118.789 120.200 -0.242 0.000 2.372 34 E HA 0.612 5.061 4.350 0.166 0.000 0.279 34 E C -0.511 175.821 176.600 -0.446 0.000 0.946 34 E CA -0.927 55.305 56.400 -0.281 0.000 0.769 34 E CB 1.989 31.572 29.700 -0.196 0.000 1.230 34 E HN 1.207 nan 8.360 nan 0.000 0.442 35 G N 0.732 109.114 108.800 -0.696 0.000 2.524 35 G HA2 0.477 4.537 3.960 0.166 0.000 0.310 35 G HA3 0.477 4.537 3.960 0.166 0.000 0.310 35 G C -1.522 173.067 174.900 -0.519 0.000 1.279 35 G CA -0.482 43.952 45.100 -1.111 0.000 0.974 35 G HN 0.450 nan 8.290 nan 0.000 0.484 36 D N 1.156 121.457 120.400 -0.165 0.000 2.389 36 D HA 0.440 5.180 4.640 0.166 0.000 0.256 36 D C 1.076 177.585 176.300 0.349 0.000 1.239 36 D CA -0.237 53.862 54.000 0.165 0.000 0.925 36 D CB 1.578 42.452 40.800 0.123 0.000 1.145 36 D HN 0.359 nan 8.370 nan 0.000 0.542 37 A N 2.463 125.589 122.820 0.510 0.000 2.067 37 A HA -0.094 4.325 4.320 0.166 0.000 0.219 37 A C 1.895 179.643 177.584 0.274 0.000 1.158 37 A CA 1.365 53.661 52.037 0.433 0.000 0.661 37 A CB -0.135 19.127 19.000 0.438 0.000 0.801 37 A HN 0.537 nan 8.150 nan 0.000 0.452 38 T N -1.532 113.172 114.554 0.251 0.000 2.821 38 T HA -0.095 4.354 4.350 0.166 0.000 0.267 38 T C 1.332 176.027 174.700 -0.009 0.000 1.046 38 T CA 1.568 63.724 62.100 0.093 0.000 1.139 38 T CB -0.348 68.554 68.868 0.057 0.000 0.871 38 T HN 0.652 nan 8.240 nan 0.000 0.454 39 Y N 0.300 120.685 120.300 0.141 0.000 2.462 39 Y HA 0.381 5.028 4.550 0.161 0.000 0.261 39 Y C 1.850 177.874 175.900 0.208 0.000 1.146 39 Y CA -0.189 58.006 58.100 0.158 0.000 1.283 39 Y CB 0.192 38.754 38.460 0.169 0.000 1.090 39 Y HN 0.294 nan 8.280 nan 0.000 0.526 40 G N 1.424 110.415 108.800 0.317 0.000 2.198 40 G HA2 -0.340 3.719 3.960 0.166 0.000 0.260 40 G HA3 -0.340 3.719 3.960 0.166 0.000 0.260 40 G C 0.134 175.165 174.900 0.219 0.000 1.025 40 G CA 0.348 45.605 45.100 0.262 0.000 0.769 40 G HN 0.352 nan 8.290 nan 0.000 0.507 41 K N -0.661 119.828 120.400 0.148 0.000 2.110 41 K HA 0.812 5.231 4.320 0.166 0.000 0.263 41 K C -0.646 175.813 176.600 -0.235 0.000 0.975 41 K CA -1.036 55.151 56.287 -0.167 0.000 0.895 41 K CB 1.024 33.438 32.500 -0.142 0.000 1.060 41 K HN 0.359 nan 8.250 nan 0.000 0.448 42 L N 1.895 122.900 121.223 -0.363 0.000 2.505 42 L HA 0.415 4.854 4.340 0.166 0.000 0.266 42 L C -1.677 175.000 176.870 -0.323 0.000 0.954 42 L CA 0.029 54.666 54.840 -0.338 0.000 0.852 42 L CB 2.472 44.413 42.059 -0.196 0.000 1.282 42 L HN 0.601 nan 8.230 nan 0.000 0.403 43 T N 5.903 120.277 114.554 -0.300 0.000 2.840 43 T HA 0.710 5.159 4.350 0.166 0.000 0.287 43 T C -0.849 173.696 174.700 -0.259 0.000 0.991 43 T CA -0.320 61.628 62.100 -0.253 0.000 0.964 43 T CB 1.118 69.849 68.868 -0.228 0.000 0.954 43 T HN 0.446 nan 8.240 nan 0.000 0.438 44 L N 2.416 123.474 121.223 -0.275 0.000 2.434 44 L HA 0.618 5.058 4.340 0.166 0.000 0.260 44 L C -0.506 176.025 176.870 -0.565 0.000 0.983 44 L CA -0.910 53.659 54.840 -0.452 0.000 0.820 44 L CB 2.709 44.440 42.059 -0.547 0.000 1.361 44 L HN 0.374 nan 8.230 nan 0.000 0.410 45 K N 2.415 122.429 120.400 -0.643 0.000 2.450 45 K HA 0.578 4.997 4.320 0.166 0.000 0.257 45 K C -1.705 174.527 176.600 -0.614 0.000 0.953 45 K CA -0.404 55.593 56.287 -0.484 0.000 0.844 45 K CB 1.025 33.373 32.500 -0.254 0.000 1.103 45 K HN 0.299 nan 8.250 nan 0.000 0.429 46 F N 4.596 124.479 119.950 -0.111 0.000 2.450 46 F HA 0.527 5.148 4.527 0.156 0.000 0.332 46 F C 0.187 175.942 175.800 -0.075 0.000 1.093 46 F CA -0.876 57.082 58.000 -0.070 0.000 1.003 46 F CB 1.335 40.298 39.000 -0.063 0.000 1.151 46 F HN 0.226 nan 8.300 nan 0.000 0.474 47 I N 2.027 122.784 120.570 0.311 0.000 2.582 47 I HA 0.252 4.521 4.170 0.166 0.000 0.292 47 I C -1.103 175.291 176.117 0.461 0.000 1.066 47 I CA -0.716 60.776 61.300 0.320 0.000 1.053 47 I CB 2.091 40.192 38.000 0.168 0.000 1.241 47 I HN 0.594 nan 8.210 nan 0.000 0.421 48 C N 4.788 124.398 119.300 0.516 0.000 2.322 48 C HA 0.238 4.797 4.460 0.166 0.000 0.343 48 C C 1.770 176.899 174.990 0.233 0.000 1.190 48 C CA -0.178 59.061 59.018 0.369 0.000 1.704 48 C CB -0.777 27.131 27.740 0.280 0.000 2.293 48 C HN 0.961 nan 8.230 nan 0.000 0.523 49 T N 0.714 115.384 114.554 0.192 0.000 3.118 49 T HA -0.068 4.382 4.350 0.166 0.000 0.260 49 T C 1.147 175.910 174.700 0.104 0.000 1.139 49 T CA 1.306 63.485 62.100 0.131 0.000 1.085 49 T CB -0.418 68.515 68.868 0.109 0.000 0.934 49 T HN 0.839 nan 8.240 nan 0.000 0.518 50 T N -2.194 112.429 114.554 0.116 0.000 3.134 50 T HA 0.632 5.082 4.350 0.166 0.000 0.260 50 T C 1.251 175.999 174.700 0.081 0.000 1.027 50 T CA 0.070 62.227 62.100 0.094 0.000 0.913 50 T CB 0.168 69.103 68.868 0.112 0.000 1.046 50 T HN 0.787 nan 8.240 nan 0.000 0.553 51 G N 1.560 110.410 108.800 0.084 0.000 2.659 51 G HA2 -0.079 3.981 3.960 0.166 0.000 0.214 51 G HA3 -0.079 3.981 3.960 0.166 0.000 0.214 51 G C -1.047 173.889 174.900 0.061 0.000 1.191 51 G CA -0.532 44.607 45.100 0.065 0.000 1.141 51 G HN 0.509 nan 8.290 nan 0.000 0.581 52 K N 0.488 120.900 120.400 0.020 0.000 2.144 52 K HA 0.591 5.011 4.320 0.166 0.000 0.270 52 K C -0.603 175.930 176.600 -0.111 0.000 1.005 52 K CA -0.674 55.597 56.287 -0.026 0.000 0.932 52 K CB 1.415 33.885 32.500 -0.049 0.000 1.021 52 K HN 0.467 nan 8.250 nan 0.000 0.462 53 L N 6.920 128.006 121.223 -0.228 0.000 2.313 53 L HA 0.213 4.652 4.340 0.166 0.000 0.282 53 L C -1.596 175.008 176.870 -0.442 0.000 1.092 53 L CA -1.284 53.252 54.840 -0.506 0.000 0.831 53 L CB 1.084 42.620 42.059 -0.872 0.000 1.159 53 L HN 0.535 nan 8.230 nan 0.000 0.442 54 P HA -0.015 nan 4.420 nan 0.000 0.245 54 P C -0.432 176.586 177.300 -0.470 0.000 1.212 54 P CA 0.487 63.348 63.100 -0.398 0.000 0.774 54 P CB 0.017 31.457 31.700 -0.433 0.000 0.999 55 V N -5.010 114.527 119.914 -0.629 0.000 3.040 55 V HA 0.686 4.905 4.120 0.166 0.000 0.312 55 V C -3.207 172.525 176.094 -0.605 0.000 1.115 55 V CA -3.396 58.488 62.300 -0.693 0.000 0.998 55 V CB 1.589 33.041 31.823 -0.618 0.000 1.042 55 V HN -0.329 nan 8.190 nan 0.000 0.433 56 P HA 0.270 nan 4.420 nan 0.000 0.275 56 P C -0.180 177.037 177.300 -0.137 0.000 1.228 56 P CA 0.037 62.974 63.100 -0.271 0.000 0.786 56 P CB 0.514 32.082 31.700 -0.221 0.000 0.927 57 W N 2.973 124.313 121.300 0.067 0.000 2.342 57 W HA -0.109 4.646 4.660 0.157 0.000 0.297 57 W C -0.750 175.834 176.519 0.108 0.000 1.213 57 W CA 1.265 58.676 57.345 0.109 0.000 1.251 57 W CB -2.264 27.353 29.460 0.261 0.000 1.136 57 W HN 0.555 nan 8.180 nan 0.000 0.526 58 P HA -0.167 nan 4.420 nan 0.000 0.220 58 P C 1.625 179.197 177.300 0.453 0.000 1.148 58 P CA 2.519 65.849 63.100 0.383 0.000 0.803 58 P CB -0.421 31.488 31.700 0.350 0.000 0.782 59 T N -3.849 110.830 114.554 0.209 0.000 3.072 59 T HA -0.004 4.445 4.350 0.166 0.000 0.266 59 T C 1.412 176.420 174.700 0.513 0.000 1.127 59 T CA 0.825 63.123 62.100 0.330 0.000 1.107 59 T CB -0.855 68.084 68.868 0.118 0.000 0.910 59 T HN 0.078 nan 8.240 nan 0.000 0.513 60 L N 0.261 121.681 121.223 0.328 0.000 2.664 60 L HA 0.267 4.706 4.340 0.166 0.000 0.233 60 L C 2.377 179.340 176.870 0.154 0.000 1.113 60 L CA -0.121 54.856 54.840 0.227 0.000 0.896 60 L CB 0.004 42.117 42.059 0.092 0.000 1.163 60 L HN 0.106 nan 8.230 nan 0.000 0.497 61 V N 0.595 120.613 119.914 0.173 0.000 2.282 61 V HA -0.325 3.894 4.120 0.166 0.000 0.249 61 V C 2.746 178.878 176.094 0.062 0.000 1.057 61 V CA 2.779 65.081 62.300 0.002 0.000 1.032 61 V CB -1.045 30.598 31.823 -0.300 0.000 0.645 61 V HN 0.659 nan 8.190 nan 0.000 0.447 62 T N -3.086 111.600 114.554 0.221 0.000 2.915 62 T HA -0.150 4.299 4.350 0.166 0.000 0.269 62 T C 1.681 176.544 174.700 0.273 0.000 1.071 62 T CA 1.768 64.034 62.100 0.277 0.000 1.132 62 T CB -0.462 68.635 68.868 0.383 0.000 0.878 62 T HN 0.509 nan 8.240 nan 0.000 0.479 63 T N 1.962 116.659 114.554 0.238 0.000 2.852 63 T HA 0.292 4.742 4.350 0.166 0.000 0.256 63 T C 1.907 176.670 174.700 0.105 0.000 1.038 63 T CA 0.502 62.714 62.100 0.187 0.000 1.141 63 T CB -0.327 68.637 68.868 0.160 0.000 0.869 63 T HN 0.219 nan 8.240 nan 0.000 0.439 64 L N 0.631 121.847 121.223 -0.012 0.000 2.156 64 L HA 0.139 4.579 4.340 0.166 0.000 0.208 64 L C 2.260 179.149 176.870 0.031 0.000 1.095 64 L CA 0.938 55.671 54.840 -0.178 0.000 0.770 64 L CB -0.297 41.282 42.059 -0.801 0.000 0.914 64 L HN 0.343 nan 8.230 nan 0.000 0.439 65 G N -1.951 106.898 108.800 0.082 0.000 3.820 65 G HA2 0.005 4.064 3.960 0.166 0.000 0.293 65 G HA3 0.005 4.064 3.960 0.166 0.000 0.293 65 G C 1.137 176.141 174.900 0.175 0.000 1.152 65 G CA -0.031 45.189 45.100 0.200 0.000 0.921 65 G HN 0.109 nan 8.290 nan 0.000 0.544 66 S N -0.066 115.747 115.700 0.188 0.000 2.474 66 S HA -0.011 4.559 4.470 0.166 0.000 0.235 66 S C 2.468 177.187 174.600 0.199 0.000 0.997 66 S CA 1.258 59.580 58.200 0.204 0.000 0.949 66 S CB -0.115 63.232 63.200 0.245 0.000 0.766 66 S HN 0.476 nan 8.310 nan 0.000 0.517 67 G N 0.368 109.297 108.800 0.215 0.000 2.509 67 G HA2 -0.002 4.057 3.960 0.166 0.000 0.218 67 G HA3 -0.002 4.057 3.960 0.166 0.000 0.218 67 G C 1.307 176.400 174.900 0.323 0.000 1.124 67 G CA 0.624 45.880 45.100 0.259 0.000 0.776 67 G HN 0.553 nan 8.290 nan 0.000 0.547 68 G N 0.187 109.122 108.800 0.226 0.000 2.470 68 G HA2 -0.137 3.922 3.960 0.166 0.000 0.220 68 G HA3 -0.137 3.922 3.960 0.166 0.000 0.220 68 G C 1.656 176.591 174.900 0.058 0.000 1.121 68 G CA 0.594 45.805 45.100 0.186 0.000 0.766 68 G HN 0.519 nan 8.290 nan 0.000 0.553 69 Q N -0.799 118.944 119.800 -0.095 0.000 2.297 69 Q HA -0.020 4.420 4.340 0.166 0.000 0.204 69 Q C 2.297 177.958 176.000 -0.565 0.000 0.962 69 Q CA 0.675 56.195 55.803 -0.473 0.000 0.879 69 Q CB -0.072 28.213 28.738 -0.756 0.000 0.947 69 Q HN 0.523 nan 8.270 nan 0.000 0.462 70 C N -0.641 118.526 119.300 -0.221 0.000 2.563 70 C HA 0.069 4.628 4.460 0.166 0.000 0.268 70 C C 1.267 175.955 174.990 -0.504 0.000 1.365 70 C CA -0.076 58.780 59.018 -0.269 0.000 1.754 70 C CB -0.530 27.142 27.740 -0.113 0.000 1.932 70 C HN 0.377 nan 8.230 nan 0.000 0.536 71 F N 1.150 121.131 119.950 0.052 0.000 2.639 71 F HA 0.202 4.825 4.527 0.160 0.000 0.300 71 F C 1.207 177.050 175.800 0.072 0.000 1.109 71 F CA -0.059 58.009 58.000 0.113 0.000 1.335 71 F CB -0.380 38.706 39.000 0.143 0.000 1.014 71 F HN -0.067 nan 8.300 nan 0.000 0.537 72 S N 1.167 116.947 115.700 0.133 0.000 2.560 72 S HA 0.077 4.647 4.470 0.166 0.000 0.284 72 S C 0.555 175.270 174.600 0.191 0.000 1.327 72 S CA -0.526 57.751 58.200 0.129 0.000 1.055 72 S CB 0.597 63.864 63.200 0.111 0.000 0.868 72 S HN 0.299 nan 8.310 nan 0.000 0.506 73 R N 2.411 122.978 120.500 0.113 0.000 2.220 73 R HA 0.173 4.613 4.340 0.166 0.000 0.340 73 R C -1.526 174.798 176.300 0.040 0.000 1.076 73 R CA -0.169 55.995 56.100 0.107 0.000 0.920 73 R CB 0.062 30.406 30.300 0.074 0.000 1.062 73 R HN 0.591 nan 8.270 nan 0.000 0.469 74 Y N 5.865 126.151 120.300 -0.024 0.000 2.326 74 Y HA 0.304 4.937 4.550 0.139 0.000 0.337 74 Y C -1.689 174.176 175.900 -0.058 0.000 1.023 74 Y CA -2.087 55.979 58.100 -0.057 0.000 1.143 74 Y CB 1.381 39.804 38.460 -0.062 0.000 1.183 74 Y HN 0.591 nan 8.280 nan 0.000 0.485 75 P HA -0.040 nan 4.420 nan 0.000 0.271 75 P C 0.628 177.966 177.300 0.065 0.000 1.244 75 P CA -0.041 63.082 63.100 0.038 0.000 0.793 75 P CB 0.845 32.569 31.700 0.039 0.000 0.984 76 D N 0.018 120.491 120.400 0.123 0.000 2.123 76 D HA -0.193 4.546 4.640 0.166 0.000 0.196 76 D C 1.337 177.711 176.300 0.124 0.000 0.992 76 D CA 1.323 55.388 54.000 0.109 0.000 0.833 76 D CB -0.098 40.759 40.800 0.095 0.000 0.954 76 D HN 0.605 nan 8.370 nan 0.000 0.455 77 H N -0.812 118.277 119.070 0.031 0.000 2.553 77 H HA 0.120 4.778 4.556 0.170 0.000 0.269 77 H C 1.267 176.649 175.328 0.091 0.000 1.011 77 H CA 0.204 56.277 56.048 0.042 0.000 1.150 77 H CB -0.221 29.556 29.762 0.024 0.000 1.339 77 H HN 0.212 nan 8.280 nan 0.000 0.604 78 M N -0.068 119.414 119.600 -0.198 0.000 2.289 78 M HA 0.145 4.724 4.480 0.166 0.000 0.335 78 M C 1.170 177.552 176.300 0.136 0.000 0.961 78 M CA -0.028 55.259 55.300 -0.022 0.000 1.018 78 M CB 0.788 33.261 32.600 -0.212 0.000 1.678 78 M HN -0.020 nan 8.290 nan 0.000 0.589 79 K N 0.625 121.038 120.400 0.021 0.000 2.585 79 K HA -0.092 4.328 4.320 0.166 0.000 0.194 79 K C 1.267 177.745 176.600 -0.203 0.000 1.037 79 K CA 0.665 56.902 56.287 -0.084 0.000 0.964 79 K CB 0.143 32.611 32.500 -0.053 0.000 0.787 79 K HN 0.284 nan 8.250 nan 0.000 0.488 80 Q N -0.631 119.022 119.800 -0.245 0.000 2.319 80 Q HA 0.033 4.472 4.340 0.166 0.000 0.202 80 Q C 0.477 176.124 176.000 -0.589 0.000 0.896 80 Q CA 0.612 56.175 55.803 -0.401 0.000 0.942 80 Q CB 0.602 29.092 28.738 -0.413 0.000 1.083 80 Q HN 0.460 nan 8.270 nan 0.000 0.510 81 H N -0.896 118.049 119.070 -0.208 0.000 2.592 81 H HA 0.161 4.813 4.556 0.161 0.000 0.279 81 H C -0.382 174.776 175.328 -0.282 0.000 1.089 81 H CA -0.181 55.749 56.048 -0.198 0.000 1.150 81 H CB 1.055 30.647 29.762 -0.283 0.000 1.575 81 H HN 0.059 nan 8.280 nan 0.000 0.547 82 D N 0.976 121.082 120.400 -0.490 0.000 2.494 82 D HA -0.030 4.710 4.640 0.166 0.000 0.217 82 D C 0.844 176.964 176.300 -0.299 0.000 1.153 82 D CA -0.417 53.178 54.000 -0.674 0.000 0.954 82 D CB -0.144 40.088 40.800 -0.946 0.000 1.034 82 D HN 0.079 nan 8.370 nan 0.000 0.518 83 F N 3.455 123.191 119.950 -0.357 0.000 2.084 83 F HA -0.138 4.459 4.527 0.117 0.000 0.296 83 F C 1.437 177.012 175.800 -0.375 0.000 1.111 83 F CA 1.338 59.080 58.000 -0.431 0.000 1.224 83 F CB -0.274 38.330 39.000 -0.660 0.000 0.991 83 F HN 0.220 nan 8.300 nan 0.000 0.471 84 F N 1.150 121.042 119.950 -0.096 0.000 2.087 84 F HA -0.269 4.434 4.527 0.294 0.000 0.299 84 F C 2.385 178.095 175.800 -0.150 0.000 1.100 84 F CA 2.091 60.044 58.000 -0.078 0.000 1.226 84 F CB -1.152 37.866 39.000 0.029 0.000 0.983 84 F HN -0.072 nan 8.300 nan 0.000 0.479 85 K N 0.038 120.340 120.400 -0.163 0.000 2.167 85 K HA -0.069 4.350 4.320 0.166 0.000 0.203 85 K C 2.230 178.753 176.600 -0.129 0.000 1.052 85 K CA 1.354 57.446 56.287 -0.324 0.000 0.956 85 K CB -0.349 31.793 32.500 -0.597 0.000 0.735 85 K HN 0.335 nan 8.250 nan 0.000 0.451 86 S N 0.746 116.310 115.700 -0.227 0.000 2.453 86 S HA -0.011 4.559 4.470 0.166 0.000 0.231 86 S C 2.097 176.566 174.600 -0.218 0.000 1.005 86 S CA 0.721 58.794 58.200 -0.212 0.000 0.949 86 S CB -0.014 63.037 63.200 -0.249 0.000 0.774 86 S HN 0.247 nan 8.310 nan 0.000 0.510 87 A N 1.202 123.842 122.820 -0.301 0.000 2.167 87 A HA 0.358 4.778 4.320 0.166 0.000 0.214 87 A C 1.028 178.615 177.584 0.005 0.000 1.151 87 A CA 0.324 52.225 52.037 -0.226 0.000 0.735 87 A CB -0.377 18.429 19.000 -0.324 0.000 0.802 87 A HN 0.470 nan 8.150 nan 0.000 0.467 88 M N 0.097 119.751 119.600 0.090 0.000 2.255 88 M HA 0.213 4.792 4.480 0.166 0.000 0.336 88 M C -1.463 174.859 176.300 0.036 0.000 1.135 88 M CA -2.615 52.795 55.300 0.183 0.000 1.145 88 M CB 0.068 32.928 32.600 0.434 0.000 1.473 88 M HN -0.007 nan 8.290 nan 0.000 0.462 89 P HA -0.078 nan 4.420 nan 0.000 0.225 89 P C 0.637 178.020 177.300 0.138 0.000 1.156 89 P CA 1.218 64.344 63.100 0.043 0.000 0.787 89 P CB 0.209 31.850 31.700 -0.099 0.000 0.802 90 E N 0.101 120.347 120.200 0.077 0.000 2.153 90 E HA 0.044 4.493 4.350 0.166 0.000 0.194 90 E C 1.288 177.936 176.600 0.081 0.000 0.988 90 E CA 0.756 57.198 56.400 0.070 0.000 0.811 90 E CB -0.409 29.318 29.700 0.045 0.000 0.746 90 E HN 0.290 nan 8.360 nan 0.000 0.466 91 G N 0.651 109.512 108.800 0.101 0.000 2.632 91 G HA2 -0.265 3.795 3.960 0.166 0.000 0.224 91 G HA3 -0.265 3.795 3.960 0.166 0.000 0.224 91 G C -0.690 174.305 174.900 0.158 0.000 1.341 91 G CA -0.081 45.070 45.100 0.085 0.000 0.880 91 G HN 0.300 nan 8.290 nan 0.000 0.566 92 Y N -3.335 117.042 120.300 0.128 0.000 2.609 92 Y HA 0.775 5.353 4.550 0.047 0.000 0.342 92 Y C -0.169 175.835 175.900 0.173 0.000 1.058 92 Y CA -1.504 56.702 58.100 0.177 0.000 1.055 92 Y CB 1.180 39.822 38.460 0.302 0.000 1.292 92 Y HN 0.728 nan 8.280 nan 0.000 0.476 93 V N 2.542 122.686 119.914 0.384 0.000 2.472 93 V HA 0.409 4.628 4.120 0.166 0.000 0.290 93 V C -0.573 175.749 176.094 0.380 0.000 1.037 93 V CA -0.571 61.890 62.300 0.267 0.000 0.908 93 V CB 1.329 33.260 31.823 0.181 0.000 0.985 93 V HN 0.853 nan 8.190 nan 0.000 0.454 94 Q N 3.218 123.216 119.800 0.329 0.000 2.340 94 Q HA 0.559 4.998 4.340 0.166 0.000 0.268 94 Q C -1.120 175.012 176.000 0.220 0.000 1.031 94 Q CA -0.558 55.447 55.803 0.336 0.000 0.804 94 Q CB 2.123 31.124 28.738 0.438 0.000 1.286 94 Q HN 0.798 nan 8.270 nan 0.000 0.448 95 E N 2.947 123.260 120.200 0.188 0.000 2.256 95 E HA 0.484 4.934 4.350 0.166 0.000 0.268 95 E C -1.192 175.498 176.600 0.150 0.000 0.877 95 E CA -0.651 55.835 56.400 0.145 0.000 0.757 95 E CB 1.895 31.661 29.700 0.110 0.000 1.183 95 E HN 0.432 nan 8.360 nan 0.000 0.418 96 R N 1.125 121.710 120.500 0.142 0.000 2.837 96 R HA 0.572 5.011 4.340 0.166 0.000 0.271 96 R C -1.069 175.294 176.300 0.106 0.000 0.993 96 R CA -0.838 55.344 56.100 0.136 0.000 0.931 96 R CB 2.495 32.889 30.300 0.158 0.000 1.206 96 R HN 0.353 nan 8.270 nan 0.000 0.474 97 T N 2.468 117.076 114.554 0.090 0.000 2.965 97 T HA 0.437 4.886 4.350 0.166 0.000 0.306 97 T C -0.249 174.443 174.700 -0.013 0.000 0.991 97 T CA -0.477 61.666 62.100 0.072 0.000 1.001 97 T CB 0.615 69.519 68.868 0.060 0.000 0.984 97 T HN 0.312 nan 8.240 nan 0.000 0.446 98 I N 2.803 123.294 120.570 -0.132 0.000 2.321 98 I HA 0.381 4.650 4.170 0.166 0.000 0.291 98 I C 0.175 176.068 176.117 -0.373 0.000 0.998 98 I CA -0.549 60.459 61.300 -0.488 0.000 1.227 98 I CB 1.409 39.076 38.000 -0.556 0.000 1.368 98 I HN 0.467 nan 8.210 nan 0.000 0.466 99 S N 6.466 121.926 115.700 -0.400 0.000 2.498 99 S HA 0.519 5.089 4.470 0.166 0.000 0.324 99 S C -0.509 173.869 174.600 -0.370 0.000 1.071 99 S CA -0.539 57.509 58.200 -0.254 0.000 1.113 99 S CB 0.423 63.586 63.200 -0.061 0.000 0.976 99 S HN 0.250 nan 8.310 nan 0.000 0.462 100 F N 2.656 122.517 119.950 -0.149 0.000 2.424 100 F HA 0.334 4.962 4.527 0.169 0.000 0.356 100 F C 0.903 176.650 175.800 -0.088 0.000 1.110 100 F CA -0.712 57.232 58.000 -0.092 0.000 1.161 100 F CB 0.712 39.670 39.000 -0.070 0.000 1.115 100 F HN 0.379 nan 8.300 nan 0.000 0.507 101 K N 3.416 123.862 120.400 0.076 0.000 2.451 101 K HA -0.019 4.400 4.320 0.166 0.000 0.280 101 K C -0.092 176.535 176.600 0.045 0.000 1.020 101 K CA 0.202 56.510 56.287 0.035 0.000 1.008 101 K CB 0.243 32.755 32.500 0.020 0.000 0.917 101 K HN 0.728 nan 8.250 nan 0.000 0.478 102 D N 1.700 122.106 120.400 0.010 0.000 3.012 102 D HA -0.201 4.539 4.640 0.166 0.000 0.222 102 D C -0.508 175.788 176.300 -0.008 0.000 1.167 102 D CA 1.315 55.315 54.000 0.000 0.000 0.854 102 D CB -0.624 40.182 40.800 0.009 0.000 1.107 102 D HN 0.674 nan 8.370 nan 0.000 0.421 103 D N -2.173 118.211 120.400 -0.027 0.000 2.921 103 D HA 0.534 5.273 4.640 0.166 0.000 0.329 103 D C 0.744 176.873 176.300 -0.285 0.000 1.293 103 D CA 0.128 54.073 54.000 -0.091 0.000 0.964 103 D CB 0.769 41.573 40.800 0.008 0.000 1.435 103 D HN 0.013 nan 8.370 nan 0.000 0.548 104 G N -0.668 107.659 108.800 -0.787 0.000 2.553 104 G HA2 0.466 4.525 3.960 0.166 0.000 0.278 104 G HA3 0.466 4.525 3.960 0.166 0.000 0.278 104 G C -0.367 174.031 174.900 -0.837 0.000 1.349 104 G CA -0.196 44.143 45.100 -1.268 0.000 1.037 104 G HN 0.621 nan 8.290 nan 0.000 0.508 105 N N -3.019 115.325 118.700 -0.594 0.000 2.321 105 N HA 0.505 5.345 4.740 0.166 0.000 0.290 105 N C -1.915 173.768 175.510 0.287 0.000 1.212 105 N CA -0.849 52.163 53.050 -0.063 0.000 0.767 105 N CB 1.661 40.115 38.487 -0.055 0.000 1.494 105 N HN 0.325 nan 8.380 nan 0.000 0.479 106 Y N -0.109 120.360 120.300 0.282 0.000 2.352 106 Y HA 0.506 5.152 4.550 0.159 0.000 0.339 106 Y C -0.275 175.697 175.900 0.120 0.000 0.992 106 Y CA -1.077 57.178 58.100 0.257 0.000 1.100 106 Y CB 1.833 40.466 38.460 0.289 0.000 1.192 106 Y HN 0.436 nan 8.280 nan 0.000 0.458 107 K N 2.223 122.779 120.400 0.261 0.000 2.413 107 K HA 0.530 4.950 4.320 0.166 0.000 0.257 107 K C -0.304 176.366 176.600 0.117 0.000 0.946 107 K CA -0.637 55.738 56.287 0.147 0.000 0.823 107 K CB 1.870 34.430 32.500 0.101 0.000 1.109 107 K HN 0.765 nan 8.250 nan 0.000 0.427 108 T N -0.426 114.193 114.554 0.109 0.000 2.927 108 T HA 0.533 4.982 4.350 0.166 0.000 0.286 108 T C -0.396 174.355 174.700 0.084 0.000 1.040 108 T CA -0.998 61.155 62.100 0.088 0.000 1.010 108 T CB 1.870 70.802 68.868 0.107 0.000 1.177 108 T HN 0.396 nan 8.240 nan 0.000 0.546 109 R N 0.672 121.217 120.500 0.075 0.000 2.605 109 R HA 0.616 5.055 4.340 0.166 0.000 0.291 109 R C -1.589 174.758 176.300 0.078 0.000 1.226 109 R CA -0.305 55.842 56.100 0.078 0.000 0.981 109 R CB 1.286 31.619 30.300 0.055 0.000 1.215 109 R HN 1.057 nan 8.270 nan 0.000 0.428 110 A N 2.706 125.590 122.820 0.108 0.000 2.386 110 A HA 0.738 5.158 4.320 0.166 0.000 0.308 110 A C -1.172 176.468 177.584 0.094 0.000 1.128 110 A CA -0.608 51.490 52.037 0.101 0.000 0.789 110 A CB 1.850 20.931 19.000 0.135 0.000 1.325 110 A HN 0.637 nan 8.150 nan 0.000 0.437 111 E N 0.230 120.456 120.200 0.044 0.000 2.281 111 E HA 0.516 4.965 4.350 0.166 0.000 0.266 111 E C -1.947 174.595 176.600 -0.098 0.000 0.893 111 E CA -0.363 56.030 56.400 -0.011 0.000 0.798 111 E CB 2.038 31.743 29.700 0.008 0.000 1.245 111 E HN 0.390 nan 8.360 nan 0.000 0.410 112 V N 5.324 125.061 119.914 -0.294 0.000 2.378 112 V HA 0.479 4.698 4.120 0.166 0.000 0.288 112 V C -0.291 175.605 176.094 -0.330 0.000 1.016 112 V CA -0.450 61.626 62.300 -0.373 0.000 0.840 112 V CB 0.989 32.449 31.823 -0.606 0.000 0.994 112 V HN 0.647 nan 8.190 nan 0.000 0.431 113 K N 3.402 123.706 120.400 -0.160 0.000 2.507 113 K HA 0.711 5.130 4.320 0.166 0.000 0.284 113 K C -1.588 174.980 176.600 -0.052 0.000 1.038 113 K CA -0.950 55.313 56.287 -0.039 0.000 0.903 113 K CB 1.704 34.208 32.500 0.006 0.000 1.531 113 K HN 0.187 nan 8.250 nan 0.000 0.430 114 F N 0.962 120.897 119.950 -0.024 0.000 2.436 114 F HA 0.332 4.960 4.527 0.168 0.000 0.340 114 F C -0.440 175.347 175.800 -0.021 0.000 1.113 114 F CA -0.165 57.818 58.000 -0.029 0.000 1.022 114 F CB 2.057 41.030 39.000 -0.045 0.000 1.128 114 F HN 0.504 nan 8.300 nan 0.000 0.466 115 E N 2.885 123.178 120.200 0.155 0.000 2.873 115 E HA 0.469 4.919 4.350 0.166 0.000 0.232 115 E C 0.332 176.997 176.600 0.108 0.000 1.123 115 E CA -0.275 56.183 56.400 0.097 0.000 0.809 115 E CB 1.038 30.761 29.700 0.038 0.000 1.366 115 E HN 0.880 nan 8.360 nan 0.000 0.400 116 G N 2.535 111.414 108.800 0.132 0.000 2.496 116 G HA2 -0.283 3.776 3.960 0.166 0.000 0.243 116 G HA3 -0.283 3.776 3.960 0.166 0.000 0.243 116 G C 0.140 175.149 174.900 0.182 0.000 1.176 116 G CA -0.075 45.087 45.100 0.103 0.000 0.940 116 G HN 0.501 nan 8.290 nan 0.000 0.573 117 D N 1.498 121.981 120.400 0.139 0.000 2.328 117 D HA 0.231 4.971 4.640 0.166 0.000 0.226 117 D C 0.803 177.227 176.300 0.207 0.000 1.066 117 D CA 1.198 55.306 54.000 0.180 0.000 0.861 117 D CB 0.117 40.968 40.800 0.084 0.000 0.912 117 D HN 0.384 nan 8.370 nan 0.000 0.521 118 T N 1.306 115.936 114.554 0.126 0.000 2.771 118 T HA 0.355 4.805 4.350 0.166 0.000 0.281 118 T C -0.014 174.507 174.700 -0.298 0.000 0.982 118 T CA -0.678 61.394 62.100 -0.046 0.000 0.978 118 T CB 2.075 70.924 68.868 -0.031 0.000 0.930 118 T HN -0.071 nan 8.240 nan 0.000 0.447 119 L N 5.161 126.065 121.223 -0.532 0.000 2.319 119 L HA 0.563 5.002 4.340 0.166 0.000 0.280 119 L C -0.790 175.910 176.870 -0.283 0.000 1.099 119 L CA -0.039 54.359 54.840 -0.736 0.000 0.828 119 L CB 0.459 42.140 42.059 -0.630 0.000 1.150 119 L HN 0.430 nan 8.230 nan 0.000 0.442 120 V N 4.579 124.360 119.914 -0.220 0.000 2.555 120 V HA 0.506 4.725 4.120 0.166 0.000 0.302 120 V C -0.515 175.541 176.094 -0.063 0.000 1.038 120 V CA -0.754 61.490 62.300 -0.093 0.000 0.887 120 V CB 1.766 33.555 31.823 -0.058 0.000 0.991 120 V HN 0.817 nan 8.190 nan 0.000 0.434 121 N N 3.602 122.300 118.700 -0.004 0.000 2.531 121 N HA 0.409 5.249 4.740 0.166 0.000 0.268 121 N C -0.825 174.712 175.510 0.046 0.000 1.023 121 N CA -0.515 52.549 53.050 0.023 0.000 0.896 121 N CB 1.226 39.760 38.487 0.077 0.000 1.233 121 N HN 0.619 nan 8.380 nan 0.000 0.512 122 R N 3.129 123.646 120.500 0.029 0.000 2.343 122 R HA 0.555 4.994 4.340 0.166 0.000 0.320 122 R C -0.666 175.656 176.300 0.036 0.000 0.956 122 R CA -0.727 55.392 56.100 0.033 0.000 0.836 122 R CB 1.107 31.419 30.300 0.020 0.000 1.151 122 R HN 0.469 nan 8.270 nan 0.000 0.450 123 I N 0.963 121.553 120.570 0.033 0.000 2.646 123 I HA 0.302 4.572 4.170 0.166 0.000 0.299 123 I C -0.228 175.881 176.117 -0.014 0.000 1.036 123 I CA -0.559 60.756 61.300 0.025 0.000 1.074 123 I CB 2.178 40.200 38.000 0.037 0.000 1.258 123 I HN 0.388 nan 8.210 nan 0.000 0.430 124 E N 5.014 125.206 120.200 -0.013 0.000 2.155 124 E HA 0.589 5.038 4.350 0.166 0.000 0.264 124 E C -1.430 175.143 176.600 -0.045 0.000 0.886 124 E CA -0.589 55.785 56.400 -0.042 0.000 0.752 124 E CB 2.245 31.934 29.700 -0.018 0.000 1.133 124 E HN 0.450 nan 8.360 nan 0.000 0.414 125 L N 3.465 124.624 121.223 -0.107 0.000 2.346 125 L HA 0.535 4.974 4.340 0.166 0.000 0.276 125 L C -1.184 175.628 176.870 -0.096 0.000 1.006 125 L CA -0.546 54.232 54.840 -0.103 0.000 0.817 125 L CB 1.136 43.087 42.059 -0.180 0.000 1.272 125 L HN 0.302 nan 8.230 nan 0.000 0.421 126 K N 3.479 123.879 120.400 0.001 0.000 2.507 126 K HA 0.625 5.044 4.320 0.166 0.000 0.252 126 K C -0.956 175.758 176.600 0.189 0.000 0.943 126 K CA -0.582 55.742 56.287 0.061 0.000 0.808 126 K CB 1.809 34.344 32.500 0.058 0.000 1.142 126 K HN 0.782 nan 8.250 nan 0.000 0.426 127 G N 4.927 113.891 108.800 0.274 0.000 2.416 127 G HA2 0.633 4.692 3.960 0.166 0.000 0.324 127 G HA3 0.633 4.692 3.960 0.166 0.000 0.324 127 G C -0.547 174.625 174.900 0.454 0.000 1.194 127 G CA -0.763 44.675 45.100 0.563 0.000 0.922 127 G HN 0.674 nan 8.290 nan 0.000 0.467 128 I N -1.456 119.328 120.570 0.356 0.000 3.145 128 I HA 0.656 4.925 4.170 0.166 0.000 0.313 128 I C -0.442 175.669 176.117 -0.010 0.000 1.122 128 I CA -1.104 60.309 61.300 0.190 0.000 0.987 128 I CB 2.509 40.563 38.000 0.090 0.000 1.236 128 I HN 0.418 nan 8.210 nan 0.000 0.453 129 D N 0.736 121.134 120.400 -0.003 0.000 2.911 129 D HA -0.220 4.520 4.640 0.166 0.000 0.227 129 D C -0.672 175.512 176.300 -0.192 0.000 1.164 129 D CA 1.197 55.138 54.000 -0.099 0.000 0.782 129 D CB -1.421 39.298 40.800 -0.135 0.000 1.094 129 D HN 0.410 nan 8.370 nan 0.000 0.425 130 F N 0.811 120.762 119.950 0.001 0.000 2.412 130 F HA 0.217 4.841 4.527 0.161 0.000 0.348 130 F C 1.633 177.414 175.800 -0.032 0.000 1.102 130 F CA -0.320 57.654 58.000 -0.042 0.000 1.196 130 F CB 0.772 39.725 39.000 -0.080 0.000 1.144 130 F HN -0.414 nan 8.300 nan 0.000 0.541 131 K N 2.780 123.263 120.400 0.138 0.000 2.350 131 K HA 0.032 4.452 4.320 0.166 0.000 0.279 131 K C 0.938 177.581 176.600 0.072 0.000 1.027 131 K CA -0.096 56.236 56.287 0.074 0.000 0.969 131 K CB 0.748 33.271 32.500 0.038 0.000 0.954 131 K HN 0.689 nan 8.250 nan 0.000 0.474 132 E N 1.249 121.482 120.200 0.055 0.000 2.070 132 E HA -0.232 4.217 4.350 0.166 0.000 0.197 132 E C 0.512 177.126 176.600 0.024 0.000 1.004 132 E CA 1.247 57.674 56.400 0.045 0.000 0.805 132 E CB 0.106 29.831 29.700 0.041 0.000 0.744 132 E HN 0.477 nan 8.360 nan 0.000 0.451 133 D N 0.236 120.647 120.400 0.019 0.000 2.892 133 D HA 0.156 4.895 4.640 0.166 0.000 0.291 133 D C -0.177 176.125 176.300 0.003 0.000 1.341 133 D CA -0.029 53.976 54.000 0.009 0.000 0.844 133 D CB 0.099 40.906 40.800 0.011 0.000 1.093 133 D HN 0.082 nan 8.370 nan 0.000 0.480 134 G N 0.057 108.857 108.800 -0.001 0.000 2.543 134 G HA2 0.028 4.087 3.960 0.166 0.000 0.290 134 G HA3 0.028 4.087 3.960 0.166 0.000 0.290 134 G C 1.144 176.019 174.900 -0.041 0.000 1.310 134 G CA -0.343 44.754 45.100 -0.005 0.000 1.025 134 G HN 0.091 nan 8.290 nan 0.000 0.502 135 N N -0.795 117.876 118.700 -0.048 0.000 2.272 135 N HA -0.107 4.732 4.740 0.166 0.000 0.185 135 N C 2.008 177.403 175.510 -0.192 0.000 1.014 135 N CA 0.811 53.811 53.050 -0.083 0.000 0.870 135 N CB -0.089 38.367 38.487 -0.052 0.000 0.975 135 N HN 0.372 nan 8.380 nan 0.000 0.433 136 I N 0.426 120.834 120.570 -0.269 0.000 2.368 136 I HA -0.053 4.216 4.170 0.166 0.000 0.238 136 I C 2.055 177.848 176.117 -0.540 0.000 1.076 136 I CA 0.625 61.628 61.300 -0.495 0.000 1.397 136 I CB -0.350 37.228 38.000 -0.703 0.000 1.141 136 I HN -0.021 nan 8.210 nan 0.000 0.430 137 L N 0.153 121.157 121.223 -0.365 0.000 2.465 137 L HA 0.024 4.464 4.340 0.166 0.000 0.224 137 L C 2.069 178.901 176.870 -0.064 0.000 1.145 137 L CA 0.890 55.570 54.840 -0.265 0.000 0.834 137 L CB -0.780 41.177 42.059 -0.171 0.000 0.944 137 L HN 0.390 nan 8.230 nan 0.000 0.451 138 G N -2.857 105.903 108.800 -0.066 0.000 3.088 138 G HA2 -0.036 4.023 3.960 0.166 0.000 0.217 138 G HA3 -0.036 4.023 3.960 0.166 0.000 0.217 138 G C 0.441 175.396 174.900 0.092 0.000 1.159 138 G CA -0.267 44.847 45.100 0.023 0.000 0.760 138 G HN 0.542 nan 8.290 nan 0.000 0.550 139 H N -0.251 118.748 119.070 -0.117 0.000 2.692 139 H HA -0.125 4.531 4.556 0.167 0.000 0.316 139 H C 0.905 176.200 175.328 -0.055 0.000 1.176 139 H CA 1.152 57.139 56.048 -0.101 0.000 1.142 139 H CB -0.991 28.713 29.762 -0.098 0.000 1.475 139 H HN 0.472 nan 8.280 nan 0.000 0.423 140 K N 0.216 120.617 120.400 0.002 0.000 2.444 140 K HA 0.111 4.530 4.320 0.166 0.000 0.193 140 K C 0.618 177.228 176.600 0.018 0.000 1.024 140 K CA -0.036 56.260 56.287 0.014 0.000 1.077 140 K CB 0.543 33.043 32.500 0.001 0.000 0.833 140 K HN 0.021 nan 8.250 nan 0.000 0.517 141 L N 2.146 123.369 121.223 -0.001 0.000 2.397 141 L HA 0.045 4.484 4.340 0.166 0.000 0.271 141 L C 0.403 177.327 176.870 0.091 0.000 1.148 141 L CA 0.340 55.195 54.840 0.025 0.000 0.825 141 L CB 0.583 42.622 42.059 -0.032 0.000 1.117 141 L HN 0.043 nan 8.230 nan 0.000 0.456 142 E N 1.276 121.540 120.200 0.107 0.000 2.366 142 E HA -0.022 4.427 4.350 0.166 0.000 0.266 142 E C -1.007 175.712 176.600 0.199 0.000 1.051 142 E CA -0.418 56.066 56.400 0.140 0.000 0.884 142 E CB 0.591 30.357 29.700 0.110 0.000 1.006 142 E HN 0.362 nan 8.360 nan 0.000 0.417 143 Y N 4.826 125.187 120.300 0.102 0.000 2.532 143 Y HA 0.043 4.694 4.550 0.168 0.000 0.337 143 Y C -0.624 175.355 175.900 0.133 0.000 1.274 143 Y CA -0.148 58.025 58.100 0.122 0.000 1.817 143 Y CB -0.903 37.613 38.460 0.093 0.000 1.769 143 Y HN 0.500 nan 8.280 nan 0.000 0.447 144 N N 1.350 120.018 118.700 -0.053 0.000 3.308 144 N HA 0.397 5.237 4.740 0.166 0.000 0.276 144 N C -2.275 173.339 175.510 0.172 0.000 1.533 144 N CA -1.020 52.028 53.050 -0.002 0.000 0.878 144 N CB 1.339 39.861 38.487 0.057 0.000 1.566 144 N HN 0.182 nan 8.380 nan 0.000 0.546 145 Y N -1.343 118.952 120.300 -0.009 0.000 2.624 145 Y HA 0.498 5.145 4.550 0.162 0.000 0.334 145 Y C -1.416 174.500 175.900 0.028 0.000 1.155 145 Y CA -0.777 57.340 58.100 0.027 0.000 1.046 145 Y CB 1.956 40.434 38.460 0.029 0.000 1.316 145 Y HN 0.618 nan 8.280 nan 0.000 0.457 146 N N 0.503 119.168 118.700 -0.059 0.000 2.457 146 N HA 0.417 5.256 4.740 0.166 0.000 0.290 146 N C -1.248 174.329 175.510 0.111 0.000 1.232 146 N CA -0.704 52.347 53.050 0.000 0.000 0.852 146 N CB 2.021 40.450 38.487 -0.097 0.000 1.313 146 N HN 0.466 nan 8.380 nan 0.000 0.522 147 S N 0.325 116.080 115.700 0.092 0.000 2.593 147 S HA 0.177 4.746 4.470 0.166 0.000 0.269 147 S C -0.236 174.435 174.600 0.118 0.000 1.334 147 S CA -0.331 57.927 58.200 0.098 0.000 1.015 147 S CB 0.049 63.266 63.200 0.029 0.000 0.912 147 S HN 0.617 nan 8.310 nan 0.000 0.541 148 H N 0.357 119.404 119.070 -0.038 0.000 3.046 148 H HA 0.425 5.067 4.556 0.142 0.000 0.363 148 H C -1.826 173.392 175.328 -0.183 0.000 1.203 148 H CA -1.054 54.939 56.048 -0.092 0.000 1.169 148 H CB 0.747 30.471 29.762 -0.063 0.000 1.851 148 H HN 0.406 nan 8.280 nan 0.000 0.546 149 N N 1.699 120.290 118.700 -0.180 0.000 2.424 149 N HA 0.221 5.060 4.740 0.166 0.000 0.271 149 N C -0.532 174.664 175.510 -0.524 0.000 0.985 149 N CA -0.601 52.173 53.050 -0.460 0.000 0.921 149 N CB 2.585 40.583 38.487 -0.815 0.000 1.149 149 N HN 0.343 nan 8.380 nan 0.000 0.492 150 V N 3.974 123.561 119.914 -0.545 0.000 2.339 150 V HA 0.140 4.360 4.120 0.166 0.000 0.261 150 V C -0.465 175.443 176.094 -0.309 0.000 1.058 150 V CA -0.503 61.492 62.300 -0.508 0.000 0.897 150 V CB -0.982 30.476 31.823 -0.608 0.000 1.052 150 V HN 0.452 nan 8.190 nan 0.000 0.480 151 Y N 5.363 125.688 120.300 0.041 0.000 2.585 151 Y HA 0.392 5.046 4.550 0.172 0.000 0.354 151 Y C 0.572 176.479 175.900 0.012 0.000 1.024 151 Y CA -0.201 57.919 58.100 0.032 0.000 1.321 151 Y CB 0.051 38.532 38.460 0.034 0.000 1.151 151 Y HN 0.464 nan 8.280 nan 0.000 0.525 152 I N 2.617 123.186 120.570 -0.001 0.000 2.440 152 I HA 0.417 4.687 4.170 0.166 0.000 0.294 152 I C 0.357 176.471 176.117 -0.006 0.000 0.995 152 I CA -0.380 60.885 61.300 -0.058 0.000 1.306 152 I CB 1.745 39.595 38.000 -0.251 0.000 1.407 152 I HN 0.460 nan 8.210 nan 0.000 0.501 153 T N 4.057 118.619 114.554 0.015 0.000 2.923 153 T HA 0.678 5.127 4.350 0.166 0.000 0.311 153 T C -0.933 173.759 174.700 -0.013 0.000 1.183 153 T CA -0.516 61.603 62.100 0.033 0.000 1.020 153 T CB 1.401 70.296 68.868 0.045 0.000 1.165 153 T HN 0.687 nan 8.240 nan 0.000 0.482 154 A N 2.521 125.341 122.820 0.000 0.000 2.354 154 A HA 0.567 4.987 4.320 0.166 0.000 0.269 154 A C -0.141 177.417 177.584 -0.044 0.000 1.109 154 A CA -0.315 51.695 52.037 -0.044 0.000 0.800 154 A CB 0.355 19.353 19.000 -0.003 0.000 1.045 154 A HN 0.795 nan 8.150 nan 0.000 0.489 155 D N 1.268 121.621 120.400 -0.079 0.000 2.460 155 D HA 0.339 5.078 4.640 0.166 0.000 0.268 155 D C 0.762 177.040 176.300 -0.036 0.000 1.153 155 D CA -0.253 53.716 54.000 -0.051 0.000 0.929 155 D CB 0.475 41.237 40.800 -0.064 0.000 1.015 155 D HN 0.466 nan 8.370 nan 0.000 0.502 156 K N 0.806 121.198 120.400 -0.014 0.000 2.209 156 K HA -0.167 4.252 4.320 0.166 0.000 0.204 156 K C 1.741 178.344 176.600 0.005 0.000 1.048 156 K CA 1.215 57.502 56.287 0.000 0.000 0.940 156 K CB 0.208 32.712 32.500 0.008 0.000 0.729 156 K HN 0.466 nan 8.250 nan 0.000 0.451 157 Q N 0.582 120.383 119.800 0.002 0.000 2.084 157 Q HA -0.121 4.318 4.340 0.166 0.000 0.202 157 Q C 1.223 177.228 176.000 0.009 0.000 0.978 157 Q CA 1.303 57.109 55.803 0.006 0.000 0.844 157 Q CB 0.012 28.753 28.738 0.004 0.000 0.898 157 Q HN 0.224 nan 8.270 nan 0.000 0.426 158 K N -0.041 120.362 120.400 0.006 0.000 2.373 158 K HA 0.087 4.507 4.320 0.166 0.000 0.202 158 K C -0.044 176.572 176.600 0.026 0.000 1.025 158 K CA -0.016 56.280 56.287 0.015 0.000 1.115 158 K CB 0.456 32.962 32.500 0.010 0.000 0.858 158 K HN 0.078 nan 8.250 nan 0.000 0.525 159 N N 0.176 118.891 118.700 0.024 0.000 2.741 159 N HA -0.163 4.676 4.740 0.166 0.000 0.251 159 N C -0.311 175.245 175.510 0.077 0.000 1.112 159 N CA 1.072 54.153 53.050 0.053 0.000 0.750 159 N CB -0.854 37.676 38.487 0.071 0.000 1.119 159 N HN 0.446 nan 8.380 nan 0.000 0.561 160 G N -1.009 107.766 108.800 -0.042 0.000 3.257 160 G HA2 0.785 4.844 3.960 0.166 0.000 0.205 160 G HA3 0.785 4.844 3.960 0.166 0.000 0.205 160 G C -0.289 174.325 174.900 -0.477 0.000 1.234 160 G CA -0.278 44.660 45.100 -0.270 0.000 0.918 160 G HN 0.509 nan 8.290 nan 0.000 0.602 161 I N -3.254 116.907 120.570 -0.683 0.000 3.145 161 I HA 0.815 5.085 4.170 0.166 0.000 0.313 161 I C -1.137 174.821 176.117 -0.265 0.000 1.122 161 I CA -1.232 59.768 61.300 -0.501 0.000 0.987 161 I CB 2.583 40.154 38.000 -0.716 0.000 1.236 161 I HN 0.233 nan 8.210 nan 0.000 0.453 162 K N 1.725 122.044 120.400 -0.135 0.000 2.375 162 K HA 0.871 5.291 4.320 0.166 0.000 0.249 162 K C -1.396 175.228 176.600 0.040 0.000 0.942 162 K CA -0.888 55.387 56.287 -0.020 0.000 0.806 162 K CB 2.461 34.969 32.500 0.013 0.000 1.227 162 K HN 0.860 nan 8.250 nan 0.000 0.430 163 A N 2.556 125.449 122.820 0.122 0.000 2.455 163 A HA 0.568 4.987 4.320 0.166 0.000 0.300 163 A C -1.420 176.309 177.584 0.241 0.000 1.040 163 A CA -0.866 51.299 52.037 0.213 0.000 0.697 163 A CB 1.130 20.310 19.000 0.300 0.000 1.265 163 A HN 0.739 nan 8.150 nan 0.000 0.407 164 N N 1.227 120.093 118.700 0.275 0.000 2.352 164 N HA 0.744 5.583 4.740 0.166 0.000 0.291 164 N C -1.590 174.122 175.510 0.337 0.000 1.040 164 N CA -0.008 53.122 53.050 0.134 0.000 0.864 164 N CB 2.257 40.771 38.487 0.046 0.000 1.440 164 N HN 0.660 nan 8.380 nan 0.000 0.483 165 F N -0.859 119.066 119.950 -0.041 0.000 2.713 165 F HA 0.578 5.189 4.527 0.140 0.000 0.311 165 F C -1.250 174.490 175.800 -0.101 0.000 1.141 165 F CA -1.101 56.895 58.000 -0.006 0.000 0.939 165 F CB 1.333 40.339 39.000 0.010 0.000 1.325 165 F HN -0.024 nan 8.300 nan 0.000 0.453 166 K N 2.380 122.851 120.400 0.118 0.000 2.292 166 K HA 0.647 5.067 4.320 0.166 0.000 0.257 166 K C -1.390 175.172 176.600 -0.064 0.000 0.940 166 K CA -0.823 55.442 56.287 -0.037 0.000 0.811 166 K CB 2.324 34.805 32.500 -0.032 0.000 1.120 166 K HN 0.476 nan 8.250 nan 0.000 0.428 167 I N 3.106 123.559 120.570 -0.196 0.000 2.404 167 I HA 0.311 4.580 4.170 0.166 0.000 0.293 167 I C 0.008 175.883 176.117 -0.403 0.000 0.992 167 I CA -0.738 60.331 61.300 -0.384 0.000 1.149 167 I CB 1.557 39.245 38.000 -0.519 0.000 1.315 167 I HN 0.476 nan 8.210 nan 0.000 0.446 168 R N 5.647 125.886 120.500 -0.435 0.000 2.233 168 R HA 0.349 4.789 4.340 0.166 0.000 0.334 168 R C -0.704 175.374 176.300 -0.369 0.000 1.037 168 R CA -0.668 55.254 56.100 -0.296 0.000 0.920 168 R CB 0.804 31.002 30.300 -0.170 0.000 1.137 168 R HN 0.473 nan 8.270 nan 0.000 0.492 169 H N 2.404 121.408 119.070 -0.110 0.000 2.640 169 H HA 0.180 4.834 4.556 0.164 0.000 0.297 169 H C -0.141 175.171 175.328 -0.025 0.000 1.073 169 H CA -0.717 55.286 56.048 -0.074 0.000 1.305 169 H CB 0.922 30.698 29.762 0.023 0.000 1.404 169 H HN 0.286 nan 8.280 nan 0.000 0.459 170 N N 3.662 122.417 118.700 0.091 0.000 2.452 170 N HA 0.026 4.865 4.740 0.166 0.000 0.266 170 N C 0.355 175.910 175.510 0.075 0.000 1.209 170 N CA -0.123 52.967 53.050 0.065 0.000 0.929 170 N CB 0.790 39.306 38.487 0.049 0.000 1.063 170 N HN 0.423 nan 8.380 nan 0.000 0.472 171 I N 1.498 122.104 120.570 0.059 0.000 2.577 171 I HA 0.061 4.330 4.170 0.166 0.000 0.300 171 I C 1.901 178.044 176.117 0.044 0.000 0.990 171 I CA -0.520 60.809 61.300 0.048 0.000 1.283 171 I CB 0.982 39.005 38.000 0.038 0.000 1.411 171 I HN 0.636 nan 8.210 nan 0.000 0.515 172 E N 2.215 122.441 120.200 0.042 0.000 2.265 172 E HA -0.249 4.200 4.350 0.166 0.000 0.196 172 E C 0.520 177.139 176.600 0.032 0.000 0.996 172 E CA 1.400 57.825 56.400 0.041 0.000 0.832 172 E CB -0.112 29.613 29.700 0.042 0.000 0.756 172 E HN 0.720 nan 8.360 nan 0.000 0.491 173 D N -0.290 120.126 120.400 0.027 0.000 2.348 173 D HA 0.059 4.799 4.640 0.166 0.000 0.211 173 D C 1.473 177.786 176.300 0.021 0.000 0.998 173 D CA 0.867 54.881 54.000 0.022 0.000 0.873 173 D CB 0.552 41.363 40.800 0.019 0.000 0.925 173 D HN 0.375 nan 8.370 nan 0.000 0.524 174 G N -0.145 108.669 108.800 0.024 0.000 2.296 174 G HA2 -0.185 3.874 3.960 0.166 0.000 0.188 174 G HA3 -0.185 3.874 3.960 0.166 0.000 0.188 174 G C 0.387 175.299 174.900 0.021 0.000 1.000 174 G CA 0.177 45.291 45.100 0.022 0.000 0.672 174 G HN 0.715 nan 8.290 nan 0.000 0.483 175 S N -0.446 115.268 115.700 0.023 0.000 2.645 175 S HA 0.764 5.333 4.470 0.166 0.000 0.266 175 S C 0.007 174.625 174.600 0.030 0.000 1.258 175 S CA -0.115 58.099 58.200 0.023 0.000 0.990 175 S CB 2.331 65.545 63.200 0.023 0.000 0.967 175 S HN 1.022 nan 8.310 nan 0.000 0.556 176 V N 1.835 121.767 119.914 0.029 0.000 2.540 176 V HA 0.483 4.702 4.120 0.166 0.000 0.302 176 V C -0.503 175.623 176.094 0.053 0.000 1.035 176 V CA -0.667 61.654 62.300 0.036 0.000 0.873 176 V CB 1.534 33.364 31.823 0.012 0.000 0.992 176 V HN 0.961 nan 8.190 nan 0.000 0.428 177 Q N 3.531 123.389 119.800 0.097 0.000 2.340 177 Q HA 0.539 4.978 4.340 0.166 0.000 0.259 177 Q C -1.128 174.962 176.000 0.150 0.000 0.964 177 Q CA -0.258 55.629 55.803 0.140 0.000 0.900 177 Q CB 1.497 30.347 28.738 0.187 0.000 1.228 177 Q HN 0.684 nan 8.270 nan 0.000 0.449 178 L N 3.645 124.918 121.223 0.085 0.000 2.331 178 L HA 0.701 5.140 4.340 0.166 0.000 0.278 178 L C -0.936 175.923 176.870 -0.018 0.000 1.106 178 L CA 0.235 55.082 54.840 0.012 0.000 0.824 178 L CB 1.113 43.161 42.059 -0.017 0.000 1.142 178 L HN 0.771 nan 8.230 nan 0.000 0.443 179 A N 4.658 127.409 122.820 -0.116 0.000 2.483 179 A HA 0.399 4.818 4.320 0.166 0.000 0.308 179 A C -0.852 176.586 177.584 -0.243 0.000 1.291 179 A CA -0.724 51.107 52.037 -0.343 0.000 0.774 179 A CB -0.088 18.690 19.000 -0.371 0.000 1.134 179 A HN 0.688 nan 8.150 nan 0.000 0.471 180 D N 1.932 122.159 120.400 -0.289 0.000 2.348 180 D HA 0.243 4.982 4.640 0.166 0.000 0.253 180 D C -0.550 175.454 176.300 -0.494 0.000 1.161 180 D CA 0.896 54.706 54.000 -0.316 0.000 0.876 180 D CB 0.650 41.313 40.800 -0.228 0.000 1.160 180 D HN 0.568 nan 8.370 nan 0.000 0.459 181 H N 1.362 119.939 119.070 -0.821 0.000 2.466 181 H HA 0.330 4.981 4.556 0.159 0.000 0.338 181 H C -0.806 173.952 175.328 -0.951 0.000 1.091 181 H CA -0.331 55.180 56.048 -0.895 0.000 1.207 181 H CB 0.750 29.603 29.762 -1.515 0.000 1.466 181 H HN 0.289 nan 8.280 nan 0.000 0.493 182 Y N 1.195 121.389 120.300 -0.176 0.000 2.376 182 Y HA 0.368 5.018 4.550 0.166 0.000 0.340 182 Y C -0.054 175.844 175.900 -0.003 0.000 0.965 182 Y CA -0.693 57.367 58.100 -0.067 0.000 1.078 182 Y CB 1.846 40.270 38.460 -0.060 0.000 1.193 182 Y HN 0.513 nan 8.280 nan 0.000 0.452 183 Q N 3.578 123.482 119.800 0.174 0.000 2.359 183 Q HA 0.515 4.954 4.340 0.166 0.000 0.274 183 Q C -1.797 174.290 176.000 0.144 0.000 1.074 183 Q CA -0.968 54.950 55.803 0.190 0.000 0.810 183 Q CB 2.386 31.295 28.738 0.284 0.000 1.342 183 Q HN 0.813 nan 8.270 nan 0.000 0.427 184 Q N 1.849 121.722 119.800 0.121 0.000 2.331 184 Q HA 0.619 5.058 4.340 0.166 0.000 0.272 184 Q C -1.589 174.446 176.000 0.058 0.000 1.062 184 Q CA -0.927 54.909 55.803 0.055 0.000 0.806 184 Q CB 1.898 30.666 28.738 0.049 0.000 1.312 184 Q HN 0.531 nan 8.270 nan 0.000 0.431 185 N N 0.724 119.391 118.700 -0.054 0.000 2.238 185 N HA 0.693 5.532 4.740 0.166 0.000 0.302 185 N C -1.618 173.862 175.510 -0.050 0.000 1.072 185 N CA -0.611 52.424 53.050 -0.025 0.000 0.792 185 N CB 2.446 40.792 38.487 -0.234 0.000 1.425 185 N HN 0.759 nan 8.380 nan 0.000 0.478 186 T N -1.878 112.779 114.554 0.172 0.000 2.952 186 T HA 0.546 4.996 4.350 0.166 0.000 0.305 186 T C -3.145 171.764 174.700 0.348 0.000 1.064 186 T CA -1.856 60.369 62.100 0.208 0.000 1.008 186 T CB 2.242 71.187 68.868 0.129 0.000 1.078 186 T HN 0.169 nan 8.240 nan 0.000 0.459 187 P HA 0.365 nan 4.420 nan 0.000 0.274 187 P C 0.496 177.899 177.300 0.172 0.000 1.231 187 P CA -0.612 62.645 63.100 0.263 0.000 0.790 187 P CB 1.324 33.116 31.700 0.154 0.000 0.951 188 I N 0.237 120.891 120.570 0.140 0.000 2.400 188 I HA 0.029 4.298 4.170 0.166 0.000 0.248 188 I C 1.694 177.853 176.117 0.069 0.000 1.109 188 I CA 0.829 62.188 61.300 0.098 0.000 1.425 188 I CB -0.610 37.440 38.000 0.084 0.000 1.094 188 I HN 0.423 nan 8.210 nan 0.000 0.425 189 G N 0.770 109.605 108.800 0.058 0.000 2.562 189 G HA2 0.062 4.121 3.960 0.166 0.000 0.275 189 G HA3 0.062 4.121 3.960 0.166 0.000 0.275 189 G C 0.390 175.310 174.900 0.035 0.000 1.196 189 G CA -0.090 45.033 45.100 0.037 0.000 0.908 189 G HN 0.405 nan 8.290 nan 0.000 0.524 190 D N -0.441 119.973 120.400 0.024 0.000 2.367 190 D HA 0.053 4.792 4.640 0.166 0.000 0.207 190 D C 1.233 177.541 176.300 0.012 0.000 1.034 190 D CA 0.100 54.113 54.000 0.021 0.000 0.861 190 D CB 0.078 40.889 40.800 0.018 0.000 0.943 190 D HN 0.447 nan 8.370 nan 0.000 0.515 191 G N 2.621 111.423 108.800 0.004 0.000 2.544 191 G HA2 0.275 4.334 3.960 0.166 0.000 0.242 191 G HA3 0.275 4.334 3.960 0.166 0.000 0.242 191 G C -2.017 172.875 174.900 -0.013 0.000 1.247 191 G CA -0.746 44.350 45.100 -0.008 0.000 0.840 191 G HN 0.057 nan 8.290 nan 0.000 0.578 192 P HA 0.171 nan 4.420 nan 0.000 0.267 192 P C 0.051 177.322 177.300 -0.048 0.000 1.209 192 P CA 0.000 63.086 63.100 -0.023 0.000 0.763 192 P CB 0.971 32.657 31.700 -0.024 0.000 0.816 193 V N 1.776 121.664 119.914 -0.043 0.000 2.850 193 V HA 0.480 4.699 4.120 0.166 0.000 0.315 193 V C 0.138 176.204 176.094 -0.047 0.000 1.064 193 V CA -1.348 60.893 62.300 -0.097 0.000 0.979 193 V CB 1.444 33.184 31.823 -0.138 0.000 1.039 193 V HN 0.273 nan 8.190 nan 0.000 0.452 194 L N 2.984 124.158 121.223 -0.083 0.000 2.313 194 L HA 0.403 4.843 4.340 0.166 0.000 0.282 194 L C -0.359 176.555 176.870 0.072 0.000 1.092 194 L CA -0.123 54.687 54.840 -0.050 0.000 0.831 194 L CB 0.717 42.697 42.059 -0.132 0.000 1.159 194 L HN 0.509 nan 8.230 nan 0.000 0.442 195 L N 6.751 128.003 121.223 0.049 0.000 2.255 195 L HA 0.415 4.854 4.340 0.166 0.000 0.289 195 L C -1.791 175.120 176.870 0.068 0.000 1.046 195 L CA -1.725 53.157 54.840 0.071 0.000 0.816 195 L CB 0.886 42.972 42.059 0.046 0.000 1.197 195 L HN 0.423 nan 8.230 nan 0.000 0.427 196 P HA 0.249 nan 4.420 nan 0.000 0.278 196 P C -1.065 176.399 177.300 0.273 0.000 1.258 196 P CA -0.567 62.704 63.100 0.284 0.000 0.811 196 P CB 1.460 33.381 31.700 0.368 0.000 1.063 197 D N 0.174 120.783 120.400 0.348 0.000 2.432 197 D HA 0.185 4.925 4.640 0.166 0.000 0.258 197 D C 0.036 176.446 176.300 0.182 0.000 1.146 197 D CA -0.222 53.881 54.000 0.171 0.000 1.015 197 D CB 0.136 40.989 40.800 0.088 0.000 1.107 197 D HN 0.234 nan 8.370 nan 0.000 0.529 198 N N 1.365 120.143 118.700 0.129 0.000 2.434 198 N HA 0.076 4.916 4.740 0.166 0.000 0.268 198 N C -0.131 175.495 175.510 0.194 0.000 1.256 198 N CA 0.433 53.572 53.050 0.149 0.000 0.914 198 N CB 0.044 38.597 38.487 0.110 0.000 1.088 198 N HN 0.397 nan 8.380 nan 0.000 0.478 199 H N -0.123 118.989 119.070 0.070 0.000 2.933 199 H HA 0.415 5.069 4.556 0.165 0.000 0.310 199 H C -1.356 174.039 175.328 0.112 0.000 1.351 199 H CA -0.882 55.184 56.048 0.029 0.000 1.137 199 H CB 0.687 30.372 29.762 -0.128 0.000 1.853 199 H HN 0.455 nan 8.280 nan 0.000 0.539 200 Y N -0.209 119.996 120.300 -0.158 0.000 2.576 200 Y HA 0.660 5.304 4.550 0.156 0.000 0.346 200 Y C -1.630 174.093 175.900 -0.296 0.000 1.018 200 Y CA -1.508 56.376 58.100 -0.361 0.000 1.050 200 Y CB 1.642 39.766 38.460 -0.561 0.000 1.280 200 Y HN 0.493 nan 8.280 nan 0.000 0.474 201 L N 3.288 124.408 121.223 -0.172 0.000 2.276 201 L HA 0.379 4.819 4.340 0.166 0.000 0.286 201 L C 0.101 176.866 176.870 -0.175 0.000 1.024 201 L CA -0.812 53.895 54.840 -0.221 0.000 0.826 201 L CB 1.725 43.639 42.059 -0.242 0.000 1.211 201 L HN 0.850 nan 8.230 nan 0.000 0.422 202 S N 2.544 118.179 115.700 -0.107 0.000 2.405 202 S HA 0.299 4.869 4.470 0.166 0.000 0.291 202 S C -0.011 174.490 174.600 -0.165 0.000 1.137 202 S CA -0.399 57.763 58.200 -0.063 0.000 1.061 202 S CB -0.048 63.171 63.200 0.032 0.000 1.001 202 S HN 0.575 nan 8.310 nan 0.000 0.507 203 T N 5.906 120.271 114.554 -0.316 0.000 2.823 203 T HA 0.474 4.924 4.350 0.166 0.000 0.279 203 T C -0.670 173.895 174.700 -0.225 0.000 0.998 203 T CA -0.702 61.184 62.100 -0.357 0.000 0.994 203 T CB 1.474 69.903 68.868 -0.731 0.000 0.960 203 T HN 0.650 nan 8.240 nan 0.000 0.448 204 Q N 1.190 120.969 119.800 -0.035 0.000 2.375 204 Q HA 0.684 5.123 4.340 0.166 0.000 0.271 204 Q C -1.130 174.939 176.000 0.116 0.000 1.074 204 Q CA -0.870 54.984 55.803 0.086 0.000 0.808 204 Q CB 2.351 31.171 28.738 0.137 0.000 1.327 204 Q HN 0.595 nan 8.270 nan 0.000 0.441 205 S N 0.927 116.721 115.700 0.156 0.000 2.614 205 S HA 0.746 5.315 4.470 0.166 0.000 0.288 205 S C -1.323 173.320 174.600 0.071 0.000 1.137 205 S CA -0.744 57.488 58.200 0.053 0.000 0.992 205 S CB 1.715 64.829 63.200 -0.144 0.000 1.026 205 S HN 0.650 nan 8.310 nan 0.000 0.486 206 A N 3.664 126.499 122.820 0.025 0.000 2.318 206 A HA 0.811 5.231 4.320 0.166 0.000 0.317 206 A C -0.772 176.792 177.584 -0.033 0.000 1.159 206 A CA -0.636 51.419 52.037 0.029 0.000 0.799 206 A CB 0.473 19.515 19.000 0.070 0.000 1.194 206 A HN 0.794 nan 8.150 nan 0.000 0.479 207 L N 2.323 123.503 121.223 -0.072 0.000 2.325 207 L HA 0.771 5.210 4.340 0.166 0.000 0.278 207 L C 0.430 177.297 176.870 -0.005 0.000 1.023 207 L CA -0.433 54.322 54.840 -0.140 0.000 0.811 207 L CB 1.942 43.714 42.059 -0.479 0.000 1.249 207 L HN 0.917 nan 8.230 nan 0.000 0.431 208 S N 1.015 116.786 115.700 0.119 0.000 2.656 208 S HA 0.672 5.241 4.470 0.166 0.000 0.273 208 S C -1.275 173.435 174.600 0.184 0.000 1.168 208 S CA -1.157 57.164 58.200 0.201 0.000 0.817 208 S CB 2.542 65.800 63.200 0.097 0.000 1.146 208 S HN 0.346 nan 8.310 nan 0.000 0.475 209 K N 0.554 121.022 120.400 0.114 0.000 2.238 209 K HA 0.576 4.995 4.320 0.166 0.000 0.239 209 K C -1.493 175.222 176.600 0.191 0.000 0.987 209 K CA -0.590 55.749 56.287 0.086 0.000 0.857 209 K CB 1.331 33.825 32.500 -0.011 0.000 1.154 209 K HN 0.793 nan 8.250 nan 0.000 0.439 210 D N 2.310 122.937 120.400 0.379 0.000 2.460 210 D HA 0.209 4.948 4.640 0.166 0.000 0.232 210 D C -1.705 174.602 176.300 0.013 0.000 1.079 210 D CA -2.165 51.872 54.000 0.062 0.000 0.864 210 D CB 1.175 41.901 40.800 -0.123 0.000 1.048 210 D HN 0.058 nan 8.370 nan 0.000 0.523 211 P HA -0.049 nan 4.420 nan 0.000 0.236 211 P C 0.177 177.457 177.300 -0.032 0.000 1.172 211 P CA 0.440 63.544 63.100 0.006 0.000 0.759 211 P CB 0.465 32.170 31.700 0.009 0.000 0.843 212 N N -0.271 118.386 118.700 -0.072 0.000 2.184 212 N HA 0.033 4.873 4.740 0.166 0.000 0.206 212 N C 0.080 175.514 175.510 -0.127 0.000 1.151 212 N CA 0.155 53.157 53.050 -0.081 0.000 0.878 212 N CB 0.600 39.046 38.487 -0.069 0.000 1.014 212 N HN 0.203 nan 8.380 nan 0.000 0.512 213 E N 1.539 121.606 120.200 -0.221 0.000 2.092 213 E HA 0.133 4.582 4.350 0.166 0.000 0.271 213 E C 0.870 177.345 176.600 -0.208 0.000 0.919 213 E CA -0.425 55.788 56.400 -0.310 0.000 0.760 213 E CB 0.981 30.285 29.700 -0.661 0.000 1.106 213 E HN 0.125 nan 8.360 nan 0.000 0.408 214 K N 3.632 123.977 120.400 -0.092 0.000 2.228 214 K HA 0.096 4.515 4.320 0.166 0.000 0.202 214 K C 0.446 177.067 176.600 0.034 0.000 1.051 214 K CA 0.361 56.638 56.287 -0.017 0.000 0.960 214 K CB 0.219 32.713 32.500 -0.010 0.000 0.743 214 K HN 0.218 nan 8.250 nan 0.000 0.458 215 R N 1.386 121.905 120.500 0.030 0.000 2.726 215 R HA 0.049 4.488 4.340 0.166 0.000 0.272 215 R C -0.495 175.958 176.300 0.253 0.000 1.097 215 R CA -0.536 55.628 56.100 0.108 0.000 1.198 215 R CB 0.182 30.534 30.300 0.087 0.000 1.114 215 R HN 0.091 nan 8.270 nan 0.000 0.550 216 D N 1.681 122.247 120.400 0.276 0.000 2.358 216 D HA 0.018 4.758 4.640 0.166 0.000 0.258 216 D C -0.395 176.209 176.300 0.507 0.000 1.223 216 D CA 0.518 54.757 54.000 0.398 0.000 0.886 216 D CB 0.212 41.237 40.800 0.375 0.000 1.120 216 D HN 0.458 nan 8.370 nan 0.000 0.482 217 H N 1.571 120.678 119.070 0.062 0.000 2.943 217 H HA 0.673 5.328 4.556 0.165 0.000 0.323 217 H C -1.351 173.401 175.328 -0.961 0.000 1.296 217 H CA -1.254 54.576 56.048 -0.365 0.000 1.155 217 H CB 1.235 30.886 29.762 -0.185 0.000 1.882 217 H HN 0.394 nan 8.280 nan 0.000 0.553 218 M N 1.695 120.779 119.600 -0.861 0.000 2.325 218 M HA 0.389 4.968 4.480 0.166 0.000 0.285 218 M C -2.259 173.957 176.300 -0.139 0.000 1.119 218 M CA -0.642 54.307 55.300 -0.584 0.000 0.959 218 M CB 2.061 34.218 32.600 -0.739 0.000 1.737 218 M HN 0.366 nan 8.290 nan 0.000 0.486 219 V N 5.030 124.925 119.914 -0.032 0.000 2.398 219 V HA 0.553 4.772 4.120 0.166 0.000 0.286 219 V C -0.918 175.171 176.094 -0.008 0.000 1.026 219 V CA -0.703 61.579 62.300 -0.030 0.000 0.868 219 V CB 1.436 33.256 31.823 -0.004 0.000 0.982 219 V HN 0.743 nan 8.190 nan 0.000 0.443 220 L N 6.732 127.942 121.223 -0.021 0.000 2.325 220 L HA 0.687 5.126 4.340 0.166 0.000 0.281 220 L C -1.021 175.798 176.870 -0.085 0.000 1.004 220 L CA -0.177 54.662 54.840 -0.002 0.000 0.823 220 L CB 1.412 43.573 42.059 0.169 0.000 1.236 220 L HN 0.530 nan 8.230 nan 0.000 0.415 221 L N 5.012 126.173 121.223 -0.104 0.000 2.319 221 L HA 0.572 5.012 4.340 0.166 0.000 0.281 221 L C -0.337 176.404 176.870 -0.215 0.000 1.005 221 L CA 0.078 54.805 54.840 -0.188 0.000 0.828 221 L CB 1.639 43.618 42.059 -0.134 0.000 1.227 221 L HN 0.642 nan 8.230 nan 0.000 0.415 222 E N 2.501 122.501 120.200 -0.333 0.000 2.238 222 E HA 0.561 5.011 4.350 0.166 0.000 0.267 222 E C -1.639 174.678 176.600 -0.471 0.000 0.887 222 E CA -0.625 55.619 56.400 -0.260 0.000 0.769 222 E CB 1.594 31.217 29.700 -0.129 0.000 1.187 222 E HN 0.323 nan 8.360 nan 0.000 0.416 223 F N 2.685 122.624 119.950 -0.017 0.000 2.499 223 F HA 0.369 4.997 4.527 0.168 0.000 0.333 223 F C -0.765 175.010 175.800 -0.042 0.000 1.138 223 F CA -0.799 57.196 58.000 -0.009 0.000 0.945 223 F CB 1.640 40.638 39.000 -0.003 0.000 1.181 223 F HN 0.117 nan 8.300 nan 0.000 0.435 224 V N 2.390 122.378 119.914 0.124 0.000 2.487 224 V HA 0.657 4.876 4.120 0.166 0.000 0.298 224 V C -0.417 175.682 176.094 0.009 0.000 1.028 224 V CA -0.580 61.727 62.300 0.011 0.000 0.860 224 V CB 1.806 33.606 31.823 -0.039 0.000 0.991 224 V HN 0.751 nan 8.190 nan 0.000 0.427 225 T N 3.150 117.663 114.554 -0.068 0.000 2.893 225 T HA 0.766 5.216 4.350 0.166 0.000 0.293 225 T C -0.099 174.443 174.700 -0.262 0.000 1.027 225 T CA -0.393 61.636 62.100 -0.119 0.000 0.988 225 T CB 1.959 70.782 68.868 -0.075 0.000 1.043 225 T HN 0.976 nan 8.240 nan 0.000 0.461 226 A N 1.757 124.323 122.820 -0.424 0.000 2.303 226 A HA 0.990 5.409 4.320 0.166 0.000 0.317 226 A C 0.039 177.315 177.584 -0.513 0.000 1.149 226 A CA -0.398 51.271 52.037 -0.614 0.000 0.822 226 A CB 0.554 18.790 19.000 -1.272 0.000 1.131 226 A HN 1.331 nan 8.150 nan 0.000 0.493 227 A N -0.405 122.030 122.820 -0.642 0.000 2.536 227 A HA 0.823 5.243 4.320 0.166 0.000 0.293 227 A C 0.506 177.623 177.584 -0.778 0.000 1.119 227 A CA 0.042 51.688 52.037 -0.651 0.000 0.654 227 A CB 0.137 18.755 19.000 -0.635 0.000 1.291 227 A HN 2.599 nan 8.150 nan 0.000 0.439 228 G N -1.262 107.272 108.800 -0.444 0.000 2.391 228 G HA2 -0.084 3.976 3.960 0.166 0.000 0.204 228 G HA3 -0.084 3.976 3.960 0.166 0.000 0.204 228 G C 0.287 175.177 174.900 -0.018 0.000 1.012 228 G CA 0.181 45.205 45.100 -0.125 0.000 0.651 228 G HN 0.962 nan 8.290 nan 0.000 0.494 229 I N 0.000 120.518 120.570 -0.087 0.000 2.984 229 I HA 0.000 4.269 4.170 0.166 0.000 0.288 229 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 229 I CB 0.000 37.866 38.000 -0.224 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494