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 2wba_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKAFDLVVIG AGSGGLEAGW NAATLYGKRV AVVDVQTSHG PPFYAALGGT DATA SEQUENCE cVNVGcVPKK LMVTGAQYMD HLRESAGFGW EFDGSSVKAN WKKLIAAKNE DATA SEQUENCE AVLDINKSYE GMFNDTEGLD FFLGWGSLES KNVVVVRETA DPKSAVKERL DATA SEQUENCE QADHILLATG SWPQMPAIPG IEHCISSNEA FYLPEPPRRV LTVGGGFISV DATA SEQUENCE EFAGIFNAYK PPGGKVTLCY RNNLILRGFD ETIREEVTKQ LTANGIEIMT DATA SEQUENCE NENPAKVSLN TDGSKHVTFE SGKTLDVDVV MMAIGRIPRT NDLQLGNVGV DATA SEQUENCE KLTPKGGVQV DEFSRTNVPN IYAIGDITDR LMLTPVAINE GAALVDTVFG DATA SEQUENCE NKPRKTDHTR VASAVFSIPP IGTCGLIEEV AAKEFEKVAV YMSSFTPLMH DATA SEQUENCE NISGSKYKKF VAKIVTNHSD GTVLGVHLLG DGAPEIIQAV GVCLRLNAKI DATA SEQUENCE SDFYNTIGVH PTSAEELCSM RTPSYYYVKG EKMEKLPDS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 3 K N 2.178 122.582 120.400 0.007 0.000 2.316 3 K HA 0.808 5.111 4.320 -0.030 0.000 0.251 3 K C -0.661 175.878 176.600 -0.101 0.000 0.934 3 K CA -0.790 55.472 56.287 -0.043 0.000 0.802 3 K CB 2.040 34.596 32.500 0.093 0.000 1.171 3 K HN 0.630 nan 8.250 nan 0.000 0.426 4 A N 2.950 125.578 122.820 -0.320 0.000 2.305 4 A HA 0.777 5.080 4.320 -0.030 0.000 0.322 4 A C -1.201 176.071 177.584 -0.521 0.000 1.187 4 A CA -0.435 51.458 52.037 -0.241 0.000 0.825 4 A CB 0.068 18.984 19.000 -0.139 0.000 1.164 4 A HN 0.587 nan 8.150 nan 0.000 0.498 5 F N 0.378 120.357 119.950 0.048 0.000 2.601 5 F HA 0.315 4.824 4.527 -0.030 0.000 0.309 5 F C 0.733 176.599 175.800 0.111 0.000 1.089 5 F CA -0.704 57.342 58.000 0.077 0.000 0.940 5 F CB 2.117 41.169 39.000 0.088 0.000 1.273 5 F HN 0.650 nan 8.300 nan 0.000 0.450 6 D N 0.865 121.448 120.400 0.306 0.000 2.117 6 D HA -0.061 4.561 4.640 -0.030 0.000 0.198 6 D C 0.084 176.674 176.300 0.483 0.000 0.982 6 D CA 1.688 55.892 54.000 0.340 0.000 0.828 6 D CB 0.407 41.310 40.800 0.173 0.000 0.967 6 D HN 0.165 nan 8.370 nan 0.000 0.464 7 L N 0.517 121.964 121.223 0.374 0.000 2.438 7 L HA 0.318 4.640 4.340 -0.030 0.000 0.270 7 L C -1.386 175.607 176.870 0.204 0.000 0.972 7 L CA -0.640 54.412 54.840 0.353 0.000 0.831 7 L CB 2.450 44.707 42.059 0.330 0.000 1.273 7 L HN -0.358 nan 8.230 nan 0.000 0.405 8 V N 5.632 125.642 119.914 0.160 0.000 2.384 8 V HA 0.542 4.644 4.120 -0.030 0.000 0.287 8 V C -0.442 175.691 176.094 0.063 0.000 1.020 8 V CA -0.669 61.644 62.300 0.022 0.000 0.850 8 V CB 1.780 33.583 31.823 -0.033 0.000 0.987 8 V HN 0.515 nan 8.190 nan 0.000 0.436 9 V N 6.559 126.499 119.914 0.044 0.000 2.370 9 V HA 0.471 4.573 4.120 -0.030 0.000 0.283 9 V C -0.030 176.080 176.094 0.028 0.000 1.023 9 V CA -0.406 61.937 62.300 0.071 0.000 0.857 9 V CB 1.653 33.537 31.823 0.103 0.000 0.985 9 V HN 0.679 nan 8.190 nan 0.000 0.443 10 I N 4.657 125.243 120.570 0.027 0.000 2.291 10 I HA 0.681 4.833 4.170 -0.030 0.000 0.290 10 I C 0.732 176.852 176.117 0.004 0.000 1.050 10 I CA -0.035 61.261 61.300 -0.006 0.000 1.245 10 I CB 1.051 39.046 38.000 -0.009 0.000 1.405 10 I HN 0.875 nan 8.210 nan 0.000 0.478 11 G N 4.575 113.368 108.800 -0.011 0.000 3.373 11 G HA2 0.108 4.050 3.960 -0.030 0.000 0.685 11 G HA3 0.108 4.050 3.960 -0.030 0.000 0.685 11 G C -0.311 174.617 174.900 0.046 0.000 1.166 11 G CA -0.418 44.684 45.100 0.004 0.000 1.063 11 G HN 0.900 nan 8.290 nan 0.000 0.481 12 A N 1.746 124.603 122.820 0.062 0.000 3.258 12 A HA 0.771 5.073 4.320 -0.030 0.000 0.275 12 A C 1.330 178.918 177.584 0.007 0.000 1.452 12 A CA 1.126 53.216 52.037 0.088 0.000 1.120 12 A CB -0.250 18.866 19.000 0.192 0.000 1.107 12 A HN 1.974 nan 8.150 nan 0.000 0.651 13 G N -0.741 108.070 108.800 0.018 0.000 2.890 13 G HA2 0.394 4.336 3.960 -0.030 0.000 0.189 13 G HA3 0.394 4.336 3.960 -0.030 0.000 0.189 13 G C 1.084 175.986 174.900 0.004 0.000 1.342 13 G CA 0.512 45.618 45.100 0.011 0.000 1.026 13 G HN 0.254 nan 8.290 nan 0.000 0.579 14 S N -0.216 115.505 115.700 0.035 0.000 2.359 14 S HA -0.144 4.308 4.470 -0.030 0.000 0.223 14 S C 2.399 177.026 174.600 0.046 0.000 1.039 14 S CA 1.898 60.124 58.200 0.042 0.000 1.042 14 S CB -0.702 62.534 63.200 0.061 0.000 0.915 14 S HN 0.772 nan 8.310 nan 0.000 0.439 15 G N 0.737 109.574 108.800 0.060 0.000 2.396 15 G HA2 0.109 4.051 3.960 -0.030 0.000 0.214 15 G HA3 0.109 4.051 3.960 -0.030 0.000 0.214 15 G C 1.453 176.398 174.900 0.076 0.000 1.166 15 G CA 0.725 45.867 45.100 0.070 0.000 0.793 15 G HN 0.563 nan 8.290 nan 0.000 0.533 16 G N 0.975 109.819 108.800 0.073 0.000 2.440 16 G HA2 -0.162 3.780 3.960 -0.030 0.000 0.218 16 G HA3 -0.162 3.780 3.960 -0.030 0.000 0.218 16 G C 1.785 176.742 174.900 0.094 0.000 1.154 16 G CA 0.721 45.873 45.100 0.086 0.000 0.767 16 G HN 0.405 nan 8.290 nan 0.000 0.552 17 L N -0.143 121.113 121.223 0.056 0.000 2.109 17 L HA 0.023 4.345 4.340 -0.030 0.000 0.207 17 L C 2.755 179.683 176.870 0.098 0.000 1.086 17 L CA 1.274 56.137 54.840 0.037 0.000 0.760 17 L CB -0.282 41.709 42.059 -0.114 0.000 0.910 17 L HN 0.261 nan 8.230 nan 0.000 0.437 18 E N 0.755 121.010 120.200 0.090 0.000 2.031 18 E HA -0.224 4.108 4.350 -0.030 0.000 0.193 18 E C 2.132 178.842 176.600 0.183 0.000 0.994 18 E CA 1.702 58.181 56.400 0.133 0.000 0.800 18 E CB -0.116 29.640 29.700 0.094 0.000 0.752 18 E HN 0.349 nan 8.360 nan 0.000 0.447 19 A N 0.269 123.175 122.820 0.144 0.000 1.877 19 A HA -0.065 4.237 4.320 -0.030 0.000 0.216 19 A C 2.498 180.176 177.584 0.156 0.000 1.186 19 A CA 1.969 54.093 52.037 0.144 0.000 0.620 19 A CB -1.481 17.590 19.000 0.119 0.000 0.822 19 A HN 0.437 nan 8.150 nan 0.000 0.443 20 G N -1.285 107.609 108.800 0.156 0.000 2.459 20 G HA2 -0.304 3.638 3.960 -0.030 0.000 0.217 20 G HA3 -0.304 3.638 3.960 -0.030 0.000 0.217 20 G C 1.543 176.522 174.900 0.133 0.000 1.183 20 G CA 0.990 46.177 45.100 0.145 0.000 0.776 20 G HN 0.690 nan 8.290 nan 0.000 0.552 21 W N 1.782 123.070 121.300 -0.020 0.000 2.335 21 W HA -0.147 4.497 4.660 -0.027 0.000 0.311 21 W C 2.042 178.554 176.519 -0.011 0.000 1.213 21 W CA 1.560 58.878 57.345 -0.046 0.000 1.274 21 W CB -0.338 29.091 29.460 -0.052 0.000 1.148 21 W HN 0.174 nan 8.180 nan 0.000 0.498 22 N N 0.917 119.695 118.700 0.130 0.000 2.084 22 N HA -0.145 4.577 4.740 -0.030 0.000 0.190 22 N C 1.986 177.509 175.510 0.022 0.000 1.030 22 N CA 2.563 55.647 53.050 0.055 0.000 0.849 22 N CB -1.165 37.444 38.487 0.203 0.000 1.012 22 N HN 0.189 nan 8.380 nan 0.000 0.423 23 A N 0.612 123.464 122.820 0.053 0.000 1.902 23 A HA 0.019 4.321 4.320 -0.030 0.000 0.217 23 A C 2.298 179.788 177.584 -0.156 0.000 1.181 23 A CA 2.004 54.016 52.037 -0.042 0.000 0.623 23 A CB -0.898 18.012 19.000 -0.150 0.000 0.818 23 A HN 0.328 nan 8.150 nan 0.000 0.443 24 A N -0.590 122.123 122.820 -0.178 0.000 1.872 24 A HA -0.044 4.258 4.320 -0.030 0.000 0.214 24 A C 2.443 179.845 177.584 -0.303 0.000 1.187 24 A CA 2.476 54.386 52.037 -0.213 0.000 0.614 24 A CB -1.127 17.760 19.000 -0.189 0.000 0.826 24 A HN 0.743 nan 8.150 nan 0.000 0.442 25 T N -2.698 111.564 114.554 -0.487 0.000 3.031 25 T HA 0.208 4.540 4.350 -0.030 0.000 0.254 25 T C 1.688 176.149 174.700 -0.398 0.000 1.060 25 T CA 0.995 62.757 62.100 -0.564 0.000 1.135 25 T CB -0.238 68.002 68.868 -1.046 0.000 0.896 25 T HN 0.236 nan 8.240 nan 0.000 0.472 26 L N -1.664 119.333 121.223 -0.377 0.000 2.354 26 L HA 0.324 4.646 4.340 -0.030 0.000 0.212 26 L C 1.557 178.055 176.870 -0.620 0.000 1.091 26 L CA 0.630 55.184 54.840 -0.477 0.000 0.828 26 L CB -0.055 41.681 42.059 -0.537 0.000 0.973 26 L HN 0.191 nan 8.230 nan 0.000 0.461 27 Y N -0.450 119.762 120.300 -0.147 0.000 2.500 27 Y HA 0.357 4.890 4.550 -0.030 0.000 0.246 27 Y C 1.614 177.420 175.900 -0.156 0.000 1.146 27 Y CA 0.017 58.041 58.100 -0.126 0.000 1.230 27 Y CB 0.559 38.949 38.460 -0.118 0.000 1.214 27 Y HN 0.142 nan 8.280 nan 0.000 0.526 28 G N 1.054 109.804 108.800 -0.083 0.000 2.221 28 G HA2 -0.260 3.683 3.960 -0.030 0.000 0.265 28 G HA3 -0.260 3.683 3.960 -0.030 0.000 0.265 28 G C 0.080 174.923 174.900 -0.094 0.000 1.041 28 G CA -0.033 45.012 45.100 -0.092 0.000 0.807 28 G HN 0.055 nan 8.290 nan 0.000 0.502 29 K N -0.371 119.933 120.400 -0.159 0.000 2.098 29 K HA 0.422 4.724 4.320 -0.030 0.000 0.257 29 K C 0.635 177.184 176.600 -0.085 0.000 0.999 29 K CA -0.852 55.316 56.287 -0.199 0.000 0.924 29 K CB 0.976 33.154 32.500 -0.536 0.000 1.028 29 K HN 0.292 nan 8.250 nan 0.000 0.466 30 R N 1.335 121.837 120.500 0.003 0.000 2.221 30 R HA 0.297 4.619 4.340 -0.030 0.000 0.327 30 R C -0.953 175.536 176.300 0.315 0.000 1.033 30 R CA -0.347 55.840 56.100 0.147 0.000 0.887 30 R CB 0.537 30.901 30.300 0.107 0.000 1.057 30 R HN 0.230 nan 8.270 nan 0.000 0.455 31 V N 3.013 123.126 119.914 0.333 0.000 2.656 31 V HA 0.613 4.715 4.120 -0.030 0.000 0.307 31 V C -0.456 175.706 176.094 0.114 0.000 1.051 31 V CA -0.925 61.508 62.300 0.221 0.000 0.893 31 V CB 1.799 33.693 31.823 0.118 0.000 0.999 31 V HN 0.888 nan 8.190 nan 0.000 0.426 32 A N 4.034 126.710 122.820 -0.239 0.000 2.342 32 A HA 0.924 5.226 4.320 -0.030 0.000 0.323 32 A C -0.956 176.601 177.584 -0.044 0.000 1.125 32 A CA -0.573 51.266 52.037 -0.330 0.000 0.785 32 A CB 1.664 20.008 19.000 -1.093 0.000 1.221 32 A HN 0.724 nan 8.150 nan 0.000 0.463 33 V N 2.335 122.308 119.914 0.098 0.000 2.604 33 V HA 0.553 4.655 4.120 -0.030 0.000 0.305 33 V C -0.512 175.548 176.094 -0.056 0.000 1.043 33 V CA -0.579 61.788 62.300 0.111 0.000 0.888 33 V CB 1.712 33.743 31.823 0.347 0.000 0.995 33 V HN 0.670 nan 8.190 nan 0.000 0.429 34 V N 3.342 123.199 119.914 -0.096 0.000 2.448 34 V HA 0.632 4.734 4.120 -0.030 0.000 0.295 34 V C -0.594 175.393 176.094 -0.178 0.000 1.025 34 V CA -0.335 61.818 62.300 -0.246 0.000 0.859 34 V CB 1.749 33.460 31.823 -0.187 0.000 0.988 34 V HN 0.940 nan 8.190 nan 0.000 0.431 35 D N 1.649 121.910 120.400 -0.232 0.000 2.570 35 D HA 0.377 4.999 4.640 -0.030 0.000 0.244 35 D C 0.579 176.776 176.300 -0.172 0.000 1.178 35 D CA -0.311 53.637 54.000 -0.086 0.000 0.881 35 D CB 3.046 43.953 40.800 0.177 0.000 1.453 35 D HN 0.382 nan 8.370 nan 0.000 0.447 36 V N -0.958 118.774 119.914 -0.304 0.000 3.235 36 V HA 0.248 4.350 4.120 -0.030 0.000 0.259 36 V C 0.452 176.529 176.094 -0.030 0.000 1.133 36 V CA 0.928 62.969 62.300 -0.431 0.000 1.128 36 V CB -0.102 31.073 31.823 -1.080 0.000 0.757 36 V HN 0.375 nan 8.190 nan 0.000 0.469 37 Q N -0.147 119.693 119.800 0.067 0.000 2.456 37 Q HA 0.446 4.768 4.340 -0.030 0.000 0.284 37 Q C 0.329 176.390 176.000 0.100 0.000 1.061 37 Q CA 0.236 56.106 55.803 0.112 0.000 0.799 37 Q CB 2.255 31.057 28.738 0.106 0.000 1.445 37 Q HN 0.389 nan 8.270 nan 0.000 0.411 38 T N -3.378 111.203 114.554 0.045 0.000 3.044 38 T HA 0.138 4.470 4.350 -0.030 0.000 0.250 38 T C 0.666 175.349 174.700 -0.029 0.000 1.081 38 T CA 0.368 62.439 62.100 -0.049 0.000 1.040 38 T CB 0.149 68.978 68.868 -0.065 0.000 0.962 38 T HN 0.496 nan 8.240 nan 0.000 0.506 39 S N 1.051 116.747 115.700 -0.007 0.000 2.607 39 S HA 0.525 4.977 4.470 -0.030 0.000 0.273 39 S C -0.648 173.945 174.600 -0.012 0.000 1.148 39 S CA -1.171 57.034 58.200 0.009 0.000 0.833 39 S CB 0.879 64.059 63.200 -0.033 0.000 1.130 39 S HN 0.661 nan 8.310 nan 0.000 0.470 40 H N -0.204 118.894 119.070 0.047 0.000 2.790 40 H HA 0.656 5.195 4.556 -0.028 0.000 0.358 40 H C 0.743 176.088 175.328 0.028 0.000 1.103 40 H CA 0.461 56.561 56.048 0.087 0.000 1.426 40 H CB -0.056 29.790 29.762 0.140 0.000 1.424 40 H HN 1.589 nan 8.280 nan 0.000 0.599 41 G N 1.343 110.114 108.800 -0.050 0.000 2.384 41 G HA2 -0.060 3.882 3.960 -0.030 0.000 0.668 41 G HA3 -0.060 3.882 3.960 -0.030 0.000 0.668 41 G C -3.015 171.405 174.900 -0.801 0.000 1.280 41 G CA -0.878 43.896 45.100 -0.543 0.000 0.992 41 G HN 0.742 nan 8.290 nan 0.000 0.512 42 P HA 0.183 nan 4.420 nan 0.000 0.267 42 P C -1.550 175.359 177.300 -0.652 0.000 1.201 42 P CA -0.463 62.010 63.100 -1.046 0.000 0.775 42 P CB 0.473 31.779 31.700 -0.656 0.000 0.854 43 P HA 0.082 nan 4.420 nan 0.000 0.239 43 P C 0.358 177.384 177.300 -0.457 0.000 1.188 43 P CA 1.061 63.750 63.100 -0.684 0.000 0.794 43 P CB 0.163 31.392 31.700 -0.785 0.000 0.937 44 F N -2.696 117.239 119.950 -0.024 0.000 2.678 44 F HA 0.257 4.766 4.527 -0.030 0.000 0.305 44 F C 1.263 177.326 175.800 0.439 0.000 1.090 44 F CA -0.752 57.409 58.000 0.268 0.000 1.272 44 F CB -0.677 38.438 39.000 0.191 0.000 1.060 44 F HN -0.251 nan 8.300 nan 0.000 0.576 45 Y N -1.146 119.339 120.300 0.309 0.000 2.739 45 Y HA -0.405 4.127 4.550 -0.031 0.000 0.479 45 Y C 1.671 177.727 175.900 0.261 0.000 1.139 45 Y CA 0.327 58.586 58.100 0.264 0.000 2.846 45 Y CB -1.873 36.772 38.460 0.307 0.000 1.043 45 Y HN 0.035 nan 8.280 nan 0.000 0.581 46 A N 1.616 124.719 122.820 0.473 0.000 2.346 46 A HA 0.735 5.037 4.320 -0.030 0.000 0.252 46 A C 0.498 178.211 177.584 0.214 0.000 1.089 46 A CA 0.721 52.941 52.037 0.305 0.000 0.797 46 A CB 0.353 19.536 19.000 0.305 0.000 1.047 46 A HN 1.437 nan 8.150 nan 0.000 0.494 47 A N -0.438 122.470 122.820 0.147 0.000 2.506 47 A HA 0.564 4.866 4.320 -0.030 0.000 0.305 47 A C -0.715 176.909 177.584 0.067 0.000 1.166 47 A CA -0.541 51.557 52.037 0.100 0.000 0.638 47 A CB -0.214 18.846 19.000 0.100 0.000 1.336 47 A HN 1.992 nan 8.150 nan 0.000 0.493 48 L N 0.997 122.239 121.223 0.033 0.000 2.640 48 L HA 0.378 4.700 4.340 -0.030 0.000 0.280 48 L C 1.314 178.165 176.870 -0.032 0.000 1.229 48 L CA 2.894 57.709 54.840 -0.042 0.000 0.919 48 L CB -0.181 41.758 42.059 -0.199 0.000 1.168 48 L HN 2.244 nan 8.230 nan 0.000 0.496 49 G N 1.885 110.574 108.800 -0.185 0.000 2.313 49 G HA2 0.160 4.102 3.960 -0.030 0.000 0.215 49 G HA3 0.160 4.102 3.960 -0.030 0.000 0.215 49 G C 1.137 176.027 174.900 -0.016 0.000 1.023 49 G CA 0.124 45.141 45.100 -0.139 0.000 0.626 49 G HN 2.224 nan 8.290 nan 0.000 0.503 50 G N -1.801 107.016 108.800 0.028 0.000 2.566 50 G HA2 0.228 4.171 3.960 -0.030 0.000 0.599 50 G HA3 0.228 4.171 3.960 -0.030 0.000 0.599 50 G C 0.617 175.576 174.900 0.099 0.000 1.292 50 G CA 0.669 45.807 45.100 0.064 0.000 0.922 50 G HN 1.199 nan 8.290 nan 0.000 0.514 51 T N -0.506 114.120 114.554 0.120 0.000 2.746 51 T HA -0.197 4.135 4.350 -0.030 0.000 0.267 51 T C 2.475 177.228 174.700 0.089 0.000 1.039 51 T CA 2.654 64.834 62.100 0.133 0.000 1.142 51 T CB -0.511 68.454 68.868 0.162 0.000 0.866 51 T HN 1.061 nan 8.240 nan 0.000 0.444 52 c N 0.951 119.603 118.600 0.086 0.000 2.453 52 c HA -0.012 4.540 4.570 -0.030 0.000 0.277 52 c C 2.757 176.861 174.090 0.023 0.000 1.262 52 c CA 0.458 56.827 56.329 0.067 0.000 1.718 52 c CB -1.201 41.355 42.510 0.077 0.000 2.031 52 c HN 0.368 nan 8.230 nan 0.000 0.480 53 V N 2.055 121.994 119.914 0.042 0.000 2.343 53 V HA -0.180 3.922 4.120 -0.030 0.000 0.247 53 V C 2.311 178.387 176.094 -0.029 0.000 1.051 53 V CA 2.439 64.757 62.300 0.030 0.000 1.036 53 V CB -0.666 31.229 31.823 0.120 0.000 0.654 53 V HN 0.605 nan 8.190 nan 0.000 0.451 54 N N 0.093 118.792 118.700 -0.001 0.000 2.349 54 N HA 0.011 4.734 4.740 -0.030 0.000 0.180 54 N C 0.937 176.353 175.510 -0.156 0.000 1.024 54 N CA 1.683 54.734 53.050 0.003 0.000 0.869 54 N CB 0.731 39.305 38.487 0.145 0.000 1.022 54 N HN 0.519 nan 8.380 nan 0.000 0.433 55 V N -2.390 117.415 119.914 -0.181 0.000 2.724 55 V HA 0.733 4.835 4.120 -0.030 0.000 0.341 55 V C 0.250 176.192 176.094 -0.253 0.000 1.254 55 V CA -0.484 61.525 62.300 -0.484 0.000 1.261 55 V CB 0.566 32.379 31.823 -0.018 0.000 1.445 55 V HN 0.199 nan 8.190 nan 0.000 0.652 56 G N -0.255 108.436 108.800 -0.183 0.000 3.111 56 G HA2 0.264 4.206 3.960 -0.030 0.000 0.158 56 G HA3 0.264 4.206 3.960 -0.030 0.000 0.158 56 G C 0.823 175.787 174.900 0.107 0.000 1.161 56 G CA 0.578 45.744 45.100 0.110 0.000 1.025 56 G HN 0.320 nan 8.290 nan 0.000 0.619 57 c N 0.065 118.733 118.600 0.114 0.000 2.376 57 c HA -0.061 4.491 4.570 -0.030 0.000 0.275 57 c C 2.806 176.885 174.090 -0.018 0.000 1.200 57 c CA 1.090 57.468 56.329 0.081 0.000 1.756 57 c CB -1.598 40.960 42.510 0.080 0.000 2.050 57 c HN 0.289 nan 8.230 nan 0.000 0.460 58 V N 3.002 122.887 119.914 -0.048 0.000 2.223 58 V HA -0.142 3.961 4.120 -0.030 0.000 0.244 58 V C 0.394 176.412 176.094 -0.127 0.000 1.045 58 V CA 2.763 65.005 62.300 -0.095 0.000 1.000 58 V CB -1.974 29.797 31.823 -0.087 0.000 0.635 58 V HN 0.383 nan 8.190 nan 0.000 0.445 59 P HA -0.187 nan 4.420 nan 0.000 0.217 59 P C 1.613 178.903 177.300 -0.016 0.000 1.150 59 P CA 1.450 64.457 63.100 -0.154 0.000 0.832 59 P CB -0.130 31.369 31.700 -0.335 0.000 0.787 60 K N 1.184 121.634 120.400 0.084 0.000 2.032 60 K HA -0.198 4.104 4.320 -0.030 0.000 0.209 60 K C 2.118 178.634 176.600 -0.141 0.000 1.048 60 K CA 1.858 58.172 56.287 0.045 0.000 0.927 60 K CB -0.505 32.068 32.500 0.121 0.000 0.712 60 K HN -0.110 nan 8.250 nan 0.000 0.441 61 K N 1.108 121.393 120.400 -0.193 0.000 2.097 61 K HA -0.028 4.274 4.320 -0.030 0.000 0.206 61 K C 2.226 178.680 176.600 -0.244 0.000 1.049 61 K CA 1.075 57.157 56.287 -0.343 0.000 0.933 61 K CB -0.282 31.940 32.500 -0.464 0.000 0.717 61 K HN 0.203 nan 8.250 nan 0.000 0.442 62 L N -0.268 120.848 121.223 -0.178 0.000 2.083 62 L HA -0.134 4.188 4.340 -0.030 0.000 0.209 62 L C 2.455 179.251 176.870 -0.123 0.000 1.083 62 L CA 1.339 56.096 54.840 -0.137 0.000 0.752 62 L CB -0.324 41.656 42.059 -0.133 0.000 0.899 62 L HN 0.251 nan 8.230 nan 0.000 0.433 63 M N -1.292 118.213 119.600 -0.159 0.000 2.254 63 M HA -0.136 4.327 4.480 -0.030 0.000 0.265 63 M C 2.215 178.443 176.300 -0.121 0.000 1.066 63 M CA 1.054 56.240 55.300 -0.190 0.000 1.123 63 M CB -0.125 32.309 32.600 -0.277 0.000 1.388 63 M HN 0.033 nan 8.290 nan 0.000 0.425 64 V N -0.121 119.705 119.914 -0.147 0.000 2.358 64 V HA -0.225 3.877 4.120 -0.030 0.000 0.246 64 V C 2.277 178.335 176.094 -0.061 0.000 1.047 64 V CA 2.141 64.382 62.300 -0.098 0.000 1.035 64 V CB -1.005 30.758 31.823 -0.099 0.000 0.658 64 V HN 0.477 nan 8.190 nan 0.000 0.452 65 T N 0.595 115.096 114.554 -0.088 0.000 2.665 65 T HA -0.194 4.138 4.350 -0.030 0.000 0.268 65 T C 1.929 176.620 174.700 -0.015 0.000 1.035 65 T CA 1.786 63.834 62.100 -0.087 0.000 1.151 65 T CB -0.793 68.034 68.868 -0.069 0.000 0.862 65 T HN 0.627 nan 8.240 nan 0.000 0.438 66 G N 0.994 109.887 108.800 0.154 0.000 2.442 66 G HA2 -0.087 3.855 3.960 -0.030 0.000 0.219 66 G HA3 -0.087 3.855 3.960 -0.030 0.000 0.219 66 G C 1.801 176.946 174.900 0.409 0.000 1.141 66 G CA 0.969 46.315 45.100 0.411 0.000 0.763 66 G HN 0.612 nan 8.290 nan 0.000 0.554 67 A N 0.223 123.216 122.820 0.288 0.000 1.969 67 A HA -0.039 4.264 4.320 -0.030 0.000 0.218 67 A C 2.273 179.860 177.584 0.006 0.000 1.169 67 A CA 2.082 54.233 52.037 0.191 0.000 0.635 67 A CB -0.385 18.706 19.000 0.152 0.000 0.810 67 A HN 0.435 nan 8.150 nan 0.000 0.445 68 Q N -1.140 118.594 119.800 -0.109 0.000 2.226 68 Q HA -0.183 4.139 4.340 -0.030 0.000 0.204 68 Q C 1.360 177.138 176.000 -0.369 0.000 0.975 68 Q CA 1.749 57.374 55.803 -0.296 0.000 0.866 68 Q CB -0.658 27.850 28.738 -0.384 0.000 0.915 68 Q HN 0.726 nan 8.270 nan 0.000 0.440 69 Y N -0.438 119.845 120.300 -0.029 0.000 2.333 69 Y HA -0.180 4.347 4.550 -0.039 0.000 0.290 69 Y C 2.155 178.050 175.900 -0.009 0.000 1.144 69 Y CA 1.398 59.520 58.100 0.036 0.000 1.228 69 Y CB -0.421 38.059 38.460 0.033 0.000 0.985 69 Y HN 0.256 nan 8.280 nan 0.000 0.542 70 M N -0.018 119.616 119.600 0.057 0.000 2.108 70 M HA -0.254 4.208 4.480 -0.030 0.000 0.261 70 M C 1.223 177.552 176.300 0.048 0.000 1.066 70 M CA 2.112 57.431 55.300 0.032 0.000 1.107 70 M CB -0.077 32.514 32.600 -0.016 0.000 1.356 70 M HN 0.113 nan 8.290 nan 0.000 0.406 71 D N -0.523 119.863 120.400 -0.024 0.000 2.097 71 D HA -0.169 4.453 4.640 -0.030 0.000 0.197 71 D C 1.935 178.260 176.300 0.042 0.000 0.984 71 D CA 1.265 55.251 54.000 -0.023 0.000 0.826 71 D CB -0.660 40.069 40.800 -0.118 0.000 0.973 71 D HN 0.440 nan 8.370 nan 0.000 0.460 72 H N 0.497 119.602 119.070 0.059 0.000 2.289 72 H HA -0.074 4.468 4.556 -0.023 0.000 0.296 72 H C 2.403 177.796 175.328 0.107 0.000 1.091 72 H CA 0.807 56.889 56.048 0.057 0.000 1.274 72 H CB -0.718 29.063 29.762 0.031 0.000 1.364 72 H HN 0.170 nan 8.280 nan 0.000 0.490 73 L N 0.066 121.454 121.223 0.276 0.000 2.042 73 L HA -0.193 4.129 4.340 -0.030 0.000 0.210 73 L C 2.818 179.907 176.870 0.366 0.000 1.076 73 L CA 1.478 56.510 54.840 0.321 0.000 0.749 73 L CB -0.427 41.819 42.059 0.312 0.000 0.893 73 L HN 0.190 nan 8.230 nan 0.000 0.432 74 R N 0.626 121.273 120.500 0.244 0.000 2.075 74 R HA -0.156 4.167 4.340 -0.030 0.000 0.232 74 R C 2.059 178.481 176.300 0.204 0.000 1.126 74 R CA 1.478 57.689 56.100 0.185 0.000 0.963 74 R CB -0.008 30.373 30.300 0.136 0.000 0.858 74 R HN 0.378 nan 8.270 nan 0.000 0.435 75 E N 0.086 120.424 120.200 0.231 0.000 2.285 75 E HA -0.105 4.227 4.350 -0.030 0.000 0.194 75 E C 1.874 178.698 176.600 0.374 0.000 0.997 75 E CA 1.075 57.643 56.400 0.280 0.000 0.845 75 E CB 0.161 30.034 29.700 0.288 0.000 0.782 75 E HN 0.450 nan 8.360 nan 0.000 0.491 76 S N 1.076 116.977 115.700 0.334 0.000 2.400 76 S HA -0.200 4.252 4.470 -0.030 0.000 0.232 76 S C 2.215 177.137 174.600 0.538 0.000 1.025 76 S CA 0.948 59.386 58.200 0.396 0.000 0.993 76 S CB -0.247 63.095 63.200 0.235 0.000 0.808 76 S HN 0.283 nan 8.310 nan 0.000 0.478 77 A N 1.948 124.991 122.820 0.371 0.000 1.940 77 A HA 0.177 4.479 4.320 -0.030 0.000 0.219 77 A C 2.422 180.124 177.584 0.197 0.000 1.176 77 A CA 1.534 53.722 52.037 0.252 0.000 0.631 77 A CB -1.782 17.287 19.000 0.115 0.000 0.814 77 A HN 0.705 nan 8.150 nan 0.000 0.446 78 G N -1.861 107.048 108.800 0.182 0.000 2.479 78 G HA2 -0.103 3.839 3.960 -0.030 0.000 0.220 78 G HA3 -0.103 3.839 3.960 -0.030 0.000 0.220 78 G C 0.907 175.702 174.900 -0.175 0.000 1.115 78 G CA 0.894 45.976 45.100 -0.029 0.000 0.757 78 G HN 0.481 nan 8.290 nan 0.000 0.560 79 F N -0.070 119.976 119.950 0.160 0.000 2.639 79 F HA 0.409 4.922 4.527 -0.022 0.000 0.302 79 F C 1.754 177.600 175.800 0.076 0.000 1.097 79 F CA 0.163 58.256 58.000 0.155 0.000 1.294 79 F CB 0.879 40.029 39.000 0.251 0.000 1.027 79 F HN 0.200 nan 8.300 nan 0.000 0.550 80 G N -1.045 107.852 108.800 0.162 0.000 2.176 80 G HA2 -0.280 3.662 3.960 -0.030 0.000 0.232 80 G HA3 -0.280 3.662 3.960 -0.030 0.000 0.232 80 G C -0.192 174.665 174.900 -0.072 0.000 0.986 80 G CA -0.762 44.326 45.100 -0.021 0.000 0.643 80 G HN 0.228 nan 8.290 nan 0.000 0.522 81 W N 1.605 123.001 121.300 0.160 0.000 2.304 81 W HA 0.630 5.274 4.660 -0.026 0.000 0.313 81 W C 0.624 177.252 176.519 0.183 0.000 1.323 81 W CA -0.278 57.182 57.345 0.191 0.000 1.223 81 W CB 0.610 30.218 29.460 0.246 0.000 1.237 81 W HN 0.151 nan 8.180 nan 0.000 0.535 82 E N 3.343 123.769 120.200 0.376 0.000 2.222 82 E HA 0.650 4.982 4.350 -0.030 0.000 0.267 82 E C -0.894 175.936 176.600 0.384 0.000 0.884 82 E CA -0.929 55.600 56.400 0.215 0.000 0.764 82 E CB 1.755 31.513 29.700 0.097 0.000 1.169 82 E HN 0.295 nan 8.360 nan 0.000 0.413 83 F N -1.309 118.714 119.950 0.122 0.000 2.807 83 F HA 0.312 4.825 4.527 -0.023 0.000 0.316 83 F C -1.087 174.754 175.800 0.069 0.000 1.162 83 F CA -1.478 56.580 58.000 0.096 0.000 0.910 83 F CB 0.596 39.658 39.000 0.104 0.000 1.314 83 F HN 0.154 nan 8.300 nan 0.000 0.454 84 D N 1.298 121.846 120.400 0.246 0.000 2.357 84 D HA 0.258 4.880 4.640 -0.030 0.000 0.265 84 D C 1.315 177.698 176.300 0.138 0.000 1.334 84 D CA 0.893 54.968 54.000 0.125 0.000 0.984 84 D CB 1.109 41.989 40.800 0.133 0.000 1.077 84 D HN 0.867 nan 8.370 nan 0.000 0.514 85 G N 2.226 110.989 108.800 -0.062 0.000 2.443 85 G HA2 -0.238 3.704 3.960 -0.030 0.000 0.219 85 G HA3 -0.238 3.704 3.960 -0.030 0.000 0.219 85 G C 1.448 176.379 174.900 0.053 0.000 1.131 85 G CA 0.881 45.950 45.100 -0.051 0.000 0.775 85 G HN 0.538 nan 8.290 nan 0.000 0.547 86 S N 0.746 116.472 115.700 0.043 0.000 2.522 86 S HA -0.023 4.429 4.470 -0.030 0.000 0.227 86 S C 2.207 176.846 174.600 0.065 0.000 0.986 86 S CA 1.238 59.466 58.200 0.046 0.000 0.929 86 S CB -0.198 63.020 63.200 0.030 0.000 0.769 86 S HN 0.465 nan 8.310 nan 0.000 0.529 87 S N 0.541 116.297 115.700 0.093 0.000 2.558 87 S HA 0.230 4.682 4.470 -0.030 0.000 0.217 87 S C 0.462 175.119 174.600 0.096 0.000 0.975 87 S CA -0.312 57.943 58.200 0.091 0.000 0.912 87 S CB -0.515 62.746 63.200 0.102 0.000 0.776 87 S HN 0.278 nan 8.310 nan 0.000 0.526 88 V N 3.010 122.998 119.914 0.122 0.000 2.529 88 V HA 0.327 4.429 4.120 -0.030 0.000 0.292 88 V C 0.223 176.358 176.094 0.068 0.000 1.028 88 V CA 0.225 62.592 62.300 0.113 0.000 1.074 88 V CB 0.628 32.550 31.823 0.166 0.000 0.958 88 V HN 0.365 nan 8.190 nan 0.000 0.481 89 K N 3.858 124.286 120.400 0.047 0.000 2.468 89 K HA 0.683 4.985 4.320 -0.030 0.000 0.252 89 K C -0.892 175.728 176.600 0.033 0.000 0.932 89 K CA -0.611 55.703 56.287 0.045 0.000 0.794 89 K CB 2.236 34.769 32.500 0.055 0.000 1.241 89 K HN 0.672 nan 8.250 nan 0.000 0.428 90 A N 4.077 126.917 122.820 0.034 0.000 2.366 90 A HA 0.232 4.535 4.320 -0.030 0.000 0.322 90 A C -0.178 177.551 177.584 0.240 0.000 1.397 90 A CA -0.559 51.492 52.037 0.022 0.000 0.984 90 A CB -0.102 18.759 19.000 -0.231 0.000 1.149 90 A HN 0.627 nan 8.150 nan 0.000 0.540 91 N N 3.369 122.220 118.700 0.252 0.000 2.508 91 N HA -0.040 4.682 4.740 -0.030 0.000 0.253 91 N C 0.936 176.666 175.510 0.366 0.000 1.145 91 N CA -0.461 52.751 53.050 0.270 0.000 0.973 91 N CB 0.100 38.676 38.487 0.148 0.000 1.305 91 N HN 0.890 nan 8.380 nan 0.000 0.506 92 W N 4.870 126.317 121.300 0.244 0.000 2.338 92 W HA -0.182 4.462 4.660 -0.027 0.000 0.304 92 W C 0.770 177.298 176.519 0.015 0.000 1.212 92 W CA 1.121 58.522 57.345 0.093 0.000 1.264 92 W CB 0.240 29.771 29.460 0.118 0.000 1.142 92 W HN 0.487 nan 8.180 nan 0.000 0.512 93 K N 0.312 120.808 120.400 0.159 0.000 2.097 93 K HA -0.239 4.063 4.320 -0.030 0.000 0.206 93 K C 1.975 178.534 176.600 -0.067 0.000 1.049 93 K CA 1.831 58.138 56.287 0.034 0.000 0.933 93 K CB -0.321 32.256 32.500 0.128 0.000 0.717 93 K HN -0.091 nan 8.250 nan 0.000 0.442 94 K N 1.553 121.938 120.400 -0.025 0.000 2.026 94 K HA -0.141 4.161 4.320 -0.030 0.000 0.208 94 K C 1.966 178.494 176.600 -0.120 0.000 1.048 94 K CA 0.885 57.146 56.287 -0.044 0.000 0.929 94 K CB -0.360 32.143 32.500 0.005 0.000 0.713 94 K HN 0.014 nan 8.250 nan 0.000 0.439 95 L N 0.585 121.695 121.223 -0.189 0.000 2.012 95 L HA -0.154 4.168 4.340 -0.030 0.000 0.210 95 L C 1.899 178.529 176.870 -0.400 0.000 1.073 95 L CA 1.676 56.326 54.840 -0.315 0.000 0.748 95 L CB -0.465 41.264 42.059 -0.551 0.000 0.891 95 L HN 0.236 nan 8.230 nan 0.000 0.431 96 I N 0.036 120.285 120.570 -0.533 0.000 2.252 96 I HA -0.209 3.943 4.170 -0.030 0.000 0.245 96 I C 2.693 178.673 176.117 -0.228 0.000 1.102 96 I CA 1.422 62.450 61.300 -0.453 0.000 1.385 96 I CB -2.051 35.655 38.000 -0.490 0.000 1.064 96 I HN 0.386 nan 8.210 nan 0.000 0.414 97 A N 0.883 123.609 122.820 -0.156 0.000 1.898 97 A HA -0.072 4.230 4.320 -0.030 0.000 0.216 97 A C 2.572 180.107 177.584 -0.082 0.000 1.181 97 A CA 1.862 53.855 52.037 -0.074 0.000 0.620 97 A CB -0.733 18.242 19.000 -0.042 0.000 0.819 97 A HN 0.397 nan 8.150 nan 0.000 0.442 98 A N -0.188 122.567 122.820 -0.109 0.000 1.898 98 A HA -0.143 4.159 4.320 -0.030 0.000 0.216 98 A C 2.174 179.682 177.584 -0.126 0.000 1.181 98 A CA 1.918 53.894 52.037 -0.102 0.000 0.620 98 A CB -0.412 18.530 19.000 -0.098 0.000 0.819 98 A HN 0.412 nan 8.150 nan 0.000 0.442 99 K N 0.228 120.525 120.400 -0.173 0.000 2.026 99 K HA -0.196 4.106 4.320 -0.030 0.000 0.208 99 K C 1.551 178.017 176.600 -0.224 0.000 1.048 99 K CA 1.848 58.011 56.287 -0.205 0.000 0.929 99 K CB -0.485 31.864 32.500 -0.252 0.000 0.713 99 K HN 0.419 nan 8.250 nan 0.000 0.439 100 N N 1.474 120.065 118.700 -0.183 0.000 2.069 100 N HA -0.178 4.544 4.740 -0.030 0.000 0.191 100 N C 1.768 177.238 175.510 -0.068 0.000 1.031 100 N CA 1.349 54.315 53.050 -0.139 0.000 0.852 100 N CB -0.401 38.149 38.487 0.104 0.000 1.018 100 N HN 0.303 nan 8.380 nan 0.000 0.423 101 E N 0.831 121.007 120.200 -0.039 0.000 2.110 101 E HA 0.020 4.353 4.350 -0.030 0.000 0.193 101 E C 1.755 178.322 176.600 -0.054 0.000 0.988 101 E CA 1.153 57.541 56.400 -0.020 0.000 0.804 101 E CB -0.360 29.327 29.700 -0.023 0.000 0.745 101 E HN 0.328 nan 8.360 nan 0.000 0.458 102 A N -0.128 122.636 122.820 -0.094 0.000 1.902 102 A HA -0.133 4.169 4.320 -0.030 0.000 0.217 102 A C 2.478 179.990 177.584 -0.121 0.000 1.181 102 A CA 1.632 53.606 52.037 -0.106 0.000 0.623 102 A CB -0.742 18.187 19.000 -0.118 0.000 0.818 102 A HN 0.185 nan 8.150 nan 0.000 0.443 103 V N -0.288 119.515 119.914 -0.185 0.000 2.295 103 V HA -0.228 3.874 4.120 -0.030 0.000 0.246 103 V C 2.478 178.536 176.094 -0.061 0.000 1.049 103 V CA 1.899 64.078 62.300 -0.202 0.000 1.024 103 V CB -0.850 30.695 31.823 -0.464 0.000 0.648 103 V HN 0.560 nan 8.190 nan 0.000 0.447 104 L N 0.540 121.767 121.223 0.008 0.000 2.079 104 L HA -0.208 4.114 4.340 -0.030 0.000 0.210 104 L C 2.060 178.949 176.870 0.032 0.000 1.081 104 L CA 2.064 56.975 54.840 0.118 0.000 0.752 104 L CB -0.956 41.191 42.059 0.146 0.000 0.896 104 L HN 0.315 nan 8.230 nan 0.000 0.433 105 D N -0.490 119.900 120.400 -0.016 0.000 2.149 105 D HA -0.193 4.429 4.640 -0.030 0.000 0.198 105 D C 2.298 178.553 176.300 -0.075 0.000 0.990 105 D CA 1.750 55.722 54.000 -0.046 0.000 0.839 105 D CB -0.099 40.664 40.800 -0.062 0.000 0.948 105 D HN 0.443 nan 8.370 nan 0.000 0.460 106 I N 0.585 121.105 120.570 -0.083 0.000 2.286 106 I HA -0.211 3.941 4.170 -0.030 0.000 0.245 106 I C 1.846 177.921 176.117 -0.071 0.000 1.104 106 I CA 0.736 61.952 61.300 -0.141 0.000 1.397 106 I CB -0.294 37.637 38.000 -0.115 0.000 1.072 106 I HN -0.023 nan 8.210 nan 0.000 0.417 107 N N 1.027 119.756 118.700 0.048 0.000 2.061 107 N HA -0.239 4.483 4.740 -0.030 0.000 0.193 107 N C 1.773 177.316 175.510 0.055 0.000 1.030 107 N CA 1.416 54.530 53.050 0.107 0.000 0.856 107 N CB -0.095 38.455 38.487 0.104 0.000 1.023 107 N HN 0.308 nan 8.380 nan 0.000 0.424 108 K N 0.355 120.759 120.400 0.006 0.000 2.097 108 K HA -0.073 4.229 4.320 -0.030 0.000 0.205 108 K C 2.390 178.975 176.600 -0.026 0.000 1.050 108 K CA 1.433 57.714 56.287 -0.010 0.000 0.938 108 K CB -0.076 32.414 32.500 -0.017 0.000 0.718 108 K HN 0.252 nan 8.250 nan 0.000 0.442 109 S N 0.026 115.672 115.700 -0.090 0.000 2.402 109 S HA -0.143 4.309 4.470 -0.030 0.000 0.229 109 S C 1.855 176.385 174.600 -0.117 0.000 1.021 109 S CA 0.697 58.810 58.200 -0.143 0.000 0.974 109 S CB -0.467 62.582 63.200 -0.251 0.000 0.800 109 S HN 0.210 nan 8.310 nan 0.000 0.484 110 Y N 2.415 122.696 120.300 -0.031 0.000 2.352 110 Y HA 0.074 4.608 4.550 -0.027 0.000 0.292 110 Y C 2.531 178.497 175.900 0.111 0.000 1.136 110 Y CA 0.752 58.855 58.100 0.004 0.000 1.227 110 Y CB -0.513 37.959 38.460 0.020 0.000 0.991 110 Y HN 0.450 nan 8.280 nan 0.000 0.545 111 E N -1.076 119.237 120.200 0.187 0.000 2.107 111 E HA -0.122 4.210 4.350 -0.030 0.000 0.191 111 E C 2.505 179.194 176.600 0.148 0.000 0.982 111 E CA 0.852 57.332 56.400 0.134 0.000 0.809 111 E CB -0.410 29.298 29.700 0.012 0.000 0.756 111 E HN 0.521 nan 8.360 nan 0.000 0.459 112 G N 1.489 110.342 108.800 0.088 0.000 2.408 112 G HA2 -0.263 3.680 3.960 -0.030 0.000 0.217 112 G HA3 -0.263 3.680 3.960 -0.030 0.000 0.217 112 G C 1.528 176.480 174.900 0.087 0.000 1.150 112 G CA 0.555 45.695 45.100 0.066 0.000 0.776 112 G HN 0.120 nan 8.290 nan 0.000 0.542 113 M N -0.528 119.121 119.600 0.082 0.000 2.080 113 M HA -0.046 4.416 4.480 -0.030 0.000 0.260 113 M C 2.268 178.609 176.300 0.067 0.000 1.068 113 M CA 1.600 56.936 55.300 0.060 0.000 1.109 113 M CB -0.239 32.355 32.600 -0.010 0.000 1.342 113 M HN 0.215 nan 8.290 nan 0.000 0.405 114 F N 0.838 120.864 119.950 0.125 0.000 2.171 114 F HA -0.208 4.301 4.527 -0.030 0.000 0.300 114 F C 2.321 178.168 175.800 0.078 0.000 1.090 114 F CA 1.406 59.470 58.000 0.107 0.000 1.293 114 F CB -0.786 38.257 39.000 0.072 0.000 1.013 114 F HN 0.312 nan 8.300 nan 0.000 0.486 115 N N 0.109 118.945 118.700 0.227 0.000 2.188 115 N HA -0.132 4.590 4.740 -0.030 0.000 0.184 115 N C 1.100 176.671 175.510 0.102 0.000 1.018 115 N CA 1.416 54.549 53.050 0.138 0.000 0.858 115 N CB -0.377 38.169 38.487 0.097 0.000 0.989 115 N HN 0.252 nan 8.380 nan 0.000 0.426 116 D N -0.355 120.104 120.400 0.098 0.000 2.349 116 D HA 0.030 4.652 4.640 -0.030 0.000 0.215 116 D C -0.049 176.292 176.300 0.068 0.000 1.016 116 D CA 0.595 54.641 54.000 0.075 0.000 0.870 116 D CB 0.125 40.969 40.800 0.075 0.000 0.917 116 D HN 0.033 nan 8.370 nan 0.000 0.524 117 T N 1.099 115.699 114.554 0.077 0.000 2.788 117 T HA 0.223 4.555 4.350 -0.030 0.000 0.296 117 T C -0.037 174.675 174.700 0.021 0.000 1.009 117 T CA -0.675 61.441 62.100 0.026 0.000 0.949 117 T CB 1.906 70.785 68.868 0.019 0.000 0.946 117 T HN -0.159 nan 8.240 nan 0.000 0.453 118 E N 2.242 122.438 120.200 -0.007 0.000 2.415 118 E HA 0.368 4.701 4.350 -0.030 0.000 0.263 118 E C 1.299 177.903 176.600 0.007 0.000 0.995 118 E CA 1.153 57.557 56.400 0.006 0.000 0.915 118 E CB -0.149 29.543 29.700 -0.012 0.000 0.951 118 E HN 0.868 nan 8.360 nan 0.000 0.449 119 G N 3.488 112.323 108.800 0.059 0.000 2.153 119 G HA2 -0.258 3.684 3.960 -0.030 0.000 0.252 119 G HA3 -0.258 3.684 3.960 -0.030 0.000 0.252 119 G C -0.380 174.601 174.900 0.135 0.000 0.994 119 G CA 0.336 45.492 45.100 0.093 0.000 0.698 119 G HN 0.538 nan 8.290 nan 0.000 0.521 120 L N 1.180 122.493 121.223 0.150 0.000 2.377 120 L HA 0.699 5.021 4.340 -0.030 0.000 0.270 120 L C -1.221 175.891 176.870 0.403 0.000 0.991 120 L CA -1.060 53.908 54.840 0.214 0.000 0.851 120 L CB 1.458 43.556 42.059 0.066 0.000 1.218 120 L HN 0.077 nan 8.230 nan 0.000 0.420 121 D N 3.985 124.630 120.400 0.409 0.000 2.481 121 D HA 0.326 4.948 4.640 -0.030 0.000 0.244 121 D C -1.318 174.954 176.300 -0.046 0.000 1.057 121 D CA -0.053 54.075 54.000 0.212 0.000 0.848 121 D CB 2.459 43.324 40.800 0.107 0.000 1.388 121 D HN 0.308 nan 8.370 nan 0.000 0.475 122 F N 1.915 121.448 119.950 -0.694 0.000 2.443 122 F HA 0.556 5.066 4.527 -0.028 0.000 0.335 122 F C -1.412 173.878 175.800 -0.850 0.000 1.104 122 F CA -0.710 56.732 58.000 -0.931 0.000 1.013 122 F CB 0.714 38.824 39.000 -1.483 0.000 1.136 122 F HN 0.113 nan 8.300 nan 0.000 0.470 123 F N 6.776 126.024 119.950 -1.170 0.000 2.493 123 F HA 0.435 4.945 4.527 -0.029 0.000 0.329 123 F C -0.810 174.283 175.800 -1.178 0.000 1.126 123 F CA -1.038 56.444 58.000 -0.864 0.000 0.937 123 F CB 1.660 40.381 39.000 -0.464 0.000 1.146 123 F HN 0.332 nan 8.300 nan 0.000 0.442 124 L N 3.696 124.591 121.223 -0.548 0.000 2.319 124 L HA 0.835 5.157 4.340 -0.030 0.000 0.280 124 L C 0.128 176.919 176.870 -0.131 0.000 1.099 124 L CA 0.587 55.263 54.840 -0.273 0.000 0.828 124 L CB 0.131 42.209 42.059 0.031 0.000 1.150 124 L HN 0.780 nan 8.230 nan 0.000 0.442 125 G N 3.148 111.855 108.800 -0.154 0.000 2.362 125 G HA2 0.000 3.942 3.960 -0.030 0.000 0.288 125 G HA3 0.000 3.942 3.960 -0.030 0.000 0.288 125 G C -2.135 172.647 174.900 -0.196 0.000 1.305 125 G CA -0.828 44.232 45.100 -0.067 0.000 0.910 125 G HN 0.488 nan 8.290 nan 0.000 0.518 126 W N 1.198 122.431 121.300 -0.112 0.000 2.308 126 W HA 0.581 5.223 4.660 -0.029 0.000 0.311 126 W C 0.770 177.220 176.519 -0.116 0.000 1.088 126 W CA 0.341 57.605 57.345 -0.136 0.000 1.309 126 W CB 1.648 31.009 29.460 -0.166 0.000 1.229 126 W HN 0.861 nan 8.180 nan 0.000 0.427 127 G N 2.311 111.125 108.800 0.023 0.000 2.390 127 G HA2 0.530 4.472 3.960 -0.030 0.000 0.270 127 G HA3 0.530 4.472 3.960 -0.030 0.000 0.270 127 G C -0.410 174.506 174.900 0.027 0.000 1.211 127 G CA -0.317 44.777 45.100 -0.009 0.000 0.842 127 G HN 0.438 nan 8.290 nan 0.000 0.519 128 S N 0.774 116.478 115.700 0.007 0.000 2.625 128 S HA 0.598 5.050 4.470 -0.030 0.000 0.271 128 S C -1.258 173.335 174.600 -0.011 0.000 1.161 128 S CA -0.938 57.266 58.200 0.006 0.000 0.820 128 S CB 1.488 64.694 63.200 0.010 0.000 1.137 128 S HN 0.349 nan 8.310 nan 0.000 0.470 129 L N 2.313 123.529 121.223 -0.011 0.000 2.278 129 L HA 0.476 4.798 4.340 -0.030 0.000 0.287 129 L C 1.579 178.438 176.870 -0.019 0.000 1.072 129 L CA 0.308 55.138 54.840 -0.016 0.000 0.819 129 L CB 0.488 42.538 42.059 -0.015 0.000 1.176 129 L HN 1.045 nan 8.230 nan 0.000 0.435 130 E N 1.866 122.053 120.200 -0.022 0.000 2.060 130 E HA -0.011 4.321 4.350 -0.030 0.000 0.189 130 E C 0.234 176.821 176.600 -0.021 0.000 0.974 130 E CA 0.871 57.258 56.400 -0.022 0.000 0.808 130 E CB 0.540 30.226 29.700 -0.023 0.000 0.768 130 E HN 0.706 nan 8.360 nan 0.000 0.453 131 S N -1.759 113.927 115.700 -0.022 0.000 2.776 131 S HA 0.322 4.774 4.470 -0.030 0.000 0.292 131 S C 0.276 174.860 174.600 -0.027 0.000 1.187 131 S CA -0.858 57.328 58.200 -0.024 0.000 0.834 131 S CB 1.193 64.379 63.200 -0.022 0.000 1.199 131 S HN 0.040 nan 8.310 nan 0.000 0.514 132 K N 0.432 120.812 120.400 -0.033 0.000 2.218 132 K HA -0.051 4.251 4.320 -0.030 0.000 0.205 132 K C 0.566 177.142 176.600 -0.040 0.000 1.046 132 K CA 1.949 58.211 56.287 -0.043 0.000 0.933 132 K CB -0.410 32.060 32.500 -0.049 0.000 0.728 132 K HN 0.574 nan 8.250 nan 0.000 0.454 133 N N -0.905 117.777 118.700 -0.030 0.000 2.177 133 N HA 0.076 4.798 4.740 -0.030 0.000 0.218 133 N C -1.552 173.954 175.510 -0.006 0.000 1.182 133 N CA -0.155 52.883 53.050 -0.021 0.000 0.882 133 N CB 1.560 40.032 38.487 -0.024 0.000 1.052 133 N HN -0.188 nan 8.380 nan 0.000 0.519 134 V N 1.092 120.999 119.914 -0.011 0.000 2.577 134 V HA 0.398 4.500 4.120 -0.030 0.000 0.303 134 V C -0.427 175.655 176.094 -0.020 0.000 1.042 134 V CA -0.933 61.360 62.300 -0.011 0.000 0.872 134 V CB 2.188 34.001 31.823 -0.016 0.000 0.998 134 V HN -0.262 nan 8.190 nan 0.000 0.423 135 V N 5.190 125.086 119.914 -0.029 0.000 2.407 135 V HA 0.424 4.526 4.120 -0.030 0.000 0.278 135 V C 0.060 176.113 176.094 -0.068 0.000 1.037 135 V CA -0.485 61.786 62.300 -0.048 0.000 0.900 135 V CB 1.830 33.615 31.823 -0.063 0.000 0.983 135 V HN 0.651 nan 8.190 nan 0.000 0.459 136 V N 7.073 126.955 119.914 -0.054 0.000 2.481 136 V HA 0.557 4.659 4.120 -0.030 0.000 0.286 136 V C -0.306 175.755 176.094 -0.055 0.000 1.042 136 V CA -0.088 62.179 62.300 -0.055 0.000 0.928 136 V CB 1.975 33.778 31.823 -0.035 0.000 0.986 136 V HN 0.628 nan 8.190 nan 0.000 0.462 137 V N 8.166 128.039 119.914 -0.068 0.000 2.384 137 V HA 0.618 4.721 4.120 -0.030 0.000 0.287 137 V C 0.179 176.273 176.094 -0.001 0.000 1.020 137 V CA -0.626 61.646 62.300 -0.047 0.000 0.850 137 V CB 1.408 33.170 31.823 -0.102 0.000 0.987 137 V HN 0.934 nan 8.190 nan 0.000 0.436 138 R N 2.323 122.853 120.500 0.050 0.000 2.902 138 R HA 0.493 4.815 4.340 -0.030 0.000 0.258 138 R C 0.586 176.957 176.300 0.119 0.000 1.071 138 R CA -0.889 55.245 56.100 0.056 0.000 1.024 138 R CB 1.719 32.033 30.300 0.022 0.000 1.184 138 R HN 0.581 nan 8.270 nan 0.000 0.492 139 E N 0.514 120.764 120.200 0.083 0.000 2.106 139 E HA -0.091 4.241 4.350 -0.030 0.000 0.192 139 E C 0.827 177.530 176.600 0.172 0.000 0.984 139 E CA 1.628 58.099 56.400 0.119 0.000 0.806 139 E CB 0.182 29.922 29.700 0.066 0.000 0.750 139 E HN 0.690 nan 8.360 nan 0.000 0.458 140 T N -4.462 110.076 114.554 -0.027 0.000 2.804 140 T HA 0.607 4.939 4.350 -0.030 0.000 0.290 140 T C 0.959 175.126 174.700 -0.889 0.000 1.099 140 T CA -0.179 61.667 62.100 -0.423 0.000 1.011 140 T CB 1.610 70.308 68.868 -0.283 0.000 1.291 140 T HN -0.109 nan 8.240 nan 0.000 0.523 141 A N -0.006 121.855 122.820 -1.598 0.000 2.070 141 A HA 0.121 4.424 4.320 -0.030 0.000 0.220 141 A C 1.006 178.257 177.584 -0.555 0.000 1.159 141 A CA 1.117 52.382 52.037 -1.288 0.000 0.656 141 A CB -1.129 16.932 19.000 -1.566 0.000 0.800 141 A HN 0.871 nan 8.150 nan 0.000 0.453 142 D N 0.155 120.300 120.400 -0.425 0.000 2.382 142 D HA 0.127 4.749 4.640 -0.030 0.000 0.259 142 D C -1.349 174.850 176.300 -0.169 0.000 1.224 142 D CA -1.950 51.907 54.000 -0.239 0.000 0.894 142 D CB 0.953 41.644 40.800 -0.182 0.000 1.127 142 D HN 0.116 nan 8.370 nan 0.000 0.487 143 P HA -0.134 nan 4.420 nan 0.000 0.228 143 P C 0.524 177.785 177.300 -0.064 0.000 1.151 143 P CA 0.881 63.931 63.100 -0.083 0.000 0.770 143 P CB 0.289 31.948 31.700 -0.068 0.000 0.786 144 K N 0.046 120.405 120.400 -0.069 0.000 2.404 144 K HA 0.088 4.391 4.320 -0.030 0.000 0.194 144 K C 1.132 177.704 176.600 -0.048 0.000 1.023 144 K CA 0.075 56.331 56.287 -0.051 0.000 1.094 144 K CB 0.166 32.638 32.500 -0.048 0.000 0.841 144 K HN 0.237 nan 8.250 nan 0.000 0.523 145 S N 0.678 116.342 115.700 -0.060 0.000 2.600 145 S HA 0.368 4.820 4.470 -0.030 0.000 0.265 145 S C 0.334 174.919 174.600 -0.026 0.000 1.325 145 S CA -0.892 57.280 58.200 -0.047 0.000 1.002 145 S CB 1.233 64.394 63.200 -0.066 0.000 0.921 145 S HN 0.179 nan 8.310 nan 0.000 0.554 146 A N 1.370 124.184 122.820 -0.011 0.000 2.462 146 A HA 0.472 4.775 4.320 -0.030 0.000 0.243 146 A C 0.184 177.770 177.584 0.003 0.000 1.076 146 A CA -0.656 51.380 52.037 -0.002 0.000 0.773 146 A CB -0.260 18.744 19.000 0.005 0.000 1.010 146 A HN 0.877 nan 8.150 nan 0.000 0.493 147 V N 3.531 123.444 119.914 -0.001 0.000 2.555 147 V HA 0.069 4.171 4.120 -0.030 0.000 0.286 147 V C 1.069 177.167 176.094 0.006 0.000 1.044 147 V CA 0.347 62.646 62.300 -0.002 0.000 1.026 147 V CB 0.945 32.762 31.823 -0.010 0.000 0.981 147 V HN 1.064 nan 8.190 nan 0.000 0.480 148 K N 2.319 122.723 120.400 0.007 0.000 2.262 148 K HA 0.264 4.566 4.320 -0.030 0.000 0.200 148 K C 0.090 176.693 176.600 0.004 0.000 1.058 148 K CA 0.360 56.657 56.287 0.018 0.000 0.974 148 K CB 0.484 33.003 32.500 0.032 0.000 0.910 148 K HN 0.622 nan 8.250 nan 0.000 0.484 149 E N 0.569 120.747 120.200 -0.038 0.000 2.372 149 E HA 0.292 4.624 4.350 -0.030 0.000 0.279 149 E C -1.246 175.292 176.600 -0.104 0.000 0.946 149 E CA -0.495 55.853 56.400 -0.086 0.000 0.769 149 E CB 2.458 32.034 29.700 -0.207 0.000 1.230 149 E HN -0.007 nan 8.360 nan 0.000 0.442 150 R N 1.709 122.157 120.500 -0.087 0.000 2.360 150 R HA 0.486 4.808 4.340 -0.030 0.000 0.318 150 R C -0.544 175.712 176.300 -0.074 0.000 0.950 150 R CA -0.487 55.568 56.100 -0.074 0.000 0.837 150 R CB 0.920 31.197 30.300 -0.039 0.000 1.165 150 R HN 0.280 nan 8.270 nan 0.000 0.458 151 L N 3.883 125.053 121.223 -0.089 0.000 2.276 151 L HA 0.327 4.649 4.340 -0.030 0.000 0.286 151 L C 0.144 177.045 176.870 0.052 0.000 1.024 151 L CA -0.832 53.998 54.840 -0.018 0.000 0.826 151 L CB 1.371 43.332 42.059 -0.163 0.000 1.211 151 L HN 0.331 nan 8.230 nan 0.000 0.422 152 Q N 3.177 123.031 119.800 0.091 0.000 2.286 152 Q HA 0.474 4.797 4.340 -0.030 0.000 0.267 152 Q C -0.259 175.821 176.000 0.134 0.000 1.028 152 Q CA -0.030 55.816 55.803 0.071 0.000 0.901 152 Q CB 1.937 30.695 28.738 0.032 0.000 1.183 152 Q HN 0.714 nan 8.270 nan 0.000 0.392 153 A N 3.278 126.157 122.820 0.098 0.000 2.353 153 A HA 0.339 4.641 4.320 -0.030 0.000 0.299 153 A C 0.087 177.716 177.584 0.076 0.000 1.089 153 A CA -0.685 51.434 52.037 0.136 0.000 0.736 153 A CB 0.847 19.920 19.000 0.122 0.000 1.195 153 A HN 0.556 nan 8.150 nan 0.000 0.447 154 D N 0.811 121.268 120.400 0.095 0.000 2.097 154 D HA -0.048 4.575 4.640 -0.030 0.000 0.195 154 D C 0.219 176.381 176.300 -0.231 0.000 0.989 154 D CA 1.806 55.775 54.000 -0.052 0.000 0.827 154 D CB 0.033 40.862 40.800 0.050 0.000 0.966 154 D HN 0.694 nan 8.370 nan 0.000 0.456 155 H N -1.047 118.144 119.070 0.201 0.000 2.637 155 H HA 0.498 5.036 4.556 -0.030 0.000 0.363 155 H C -0.327 175.134 175.328 0.221 0.000 1.131 155 H CA -0.617 55.577 56.048 0.244 0.000 1.183 155 H CB 2.078 32.040 29.762 0.333 0.000 1.637 155 H HN -0.123 nan 8.280 nan 0.000 0.531 156 I N 3.332 124.079 120.570 0.295 0.000 2.436 156 I HA 0.118 4.270 4.170 -0.030 0.000 0.289 156 I C -0.844 175.429 176.117 0.260 0.000 1.010 156 I CA -0.832 60.585 61.300 0.196 0.000 1.098 156 I CB 2.252 40.295 38.000 0.072 0.000 1.266 156 I HN 0.149 nan 8.210 nan 0.000 0.434 157 L N 7.950 129.309 121.223 0.226 0.000 2.305 157 L HA 0.545 4.867 4.340 -0.030 0.000 0.284 157 L C -1.094 175.856 176.870 0.135 0.000 1.013 157 L CA -0.225 54.748 54.840 0.222 0.000 0.819 157 L CB 1.241 43.423 42.059 0.204 0.000 1.227 157 L HN 0.430 nan 8.230 nan 0.000 0.417 158 L N 6.179 127.476 121.223 0.122 0.000 2.260 158 L HA 0.701 5.023 4.340 -0.030 0.000 0.289 158 L C 0.429 177.352 176.870 0.089 0.000 1.057 158 L CA -0.194 54.696 54.840 0.084 0.000 0.811 158 L CB 1.204 43.304 42.059 0.068 0.000 1.184 158 L HN 0.858 nan 8.230 nan 0.000 0.429 159 A N 1.102 123.967 122.820 0.074 0.000 3.292 159 A HA 0.264 4.566 4.320 -0.030 0.000 0.231 159 A C 0.748 178.371 177.584 0.065 0.000 0.952 159 A CA -0.235 51.848 52.037 0.077 0.000 1.044 159 A CB -0.080 18.970 19.000 0.083 0.000 1.236 159 A HN 0.705 nan 8.150 nan 0.000 0.525 160 T N -2.903 111.687 114.554 0.061 0.000 3.107 160 T HA 0.450 4.782 4.350 -0.030 0.000 0.249 160 T C 1.380 176.133 174.700 0.088 0.000 1.096 160 T CA 1.010 63.140 62.100 0.049 0.000 1.012 160 T CB -0.145 68.743 68.868 0.032 0.000 0.977 160 T HN 2.037 nan 8.240 nan 0.000 0.527 161 G N 1.952 110.816 108.800 0.106 0.000 2.564 161 G HA2 -0.142 3.800 3.960 -0.030 0.000 0.273 161 G HA3 -0.142 3.800 3.960 -0.030 0.000 0.273 161 G C 0.007 175.009 174.900 0.170 0.000 1.242 161 G CA 0.196 45.380 45.100 0.140 0.000 0.951 161 G HN 1.542 nan 8.290 nan 0.000 0.564 162 S N -1.565 114.268 115.700 0.222 0.000 2.740 162 S HA 0.801 5.253 4.470 -0.030 0.000 0.300 162 S C -0.904 173.943 174.600 0.412 0.000 1.147 162 S CA 0.074 58.430 58.200 0.260 0.000 0.871 162 S CB 2.666 65.986 63.200 0.201 0.000 1.173 162 S HN 1.619 nan 8.310 nan 0.000 0.510 163 W N 0.737 122.095 121.300 0.097 0.000 3.217 163 W HA 0.435 5.077 4.660 -0.030 0.000 0.323 163 W C -3.332 173.234 176.519 0.077 0.000 1.216 163 W CA -2.313 55.091 57.345 0.098 0.000 1.194 163 W CB 1.905 31.427 29.460 0.104 0.000 1.397 163 W HN 0.484 nan 8.180 nan 0.000 0.537 164 P HA -0.029 nan 4.420 nan 0.000 0.268 164 P C -0.838 176.430 177.300 -0.054 0.000 1.205 164 P CA 0.537 63.493 63.100 -0.239 0.000 0.771 164 P CB 0.603 32.056 31.700 -0.412 0.000 0.858 165 Q N 2.756 122.555 119.800 -0.002 0.000 2.267 165 Q HA 0.377 4.699 4.340 -0.030 0.000 0.255 165 Q C -0.978 175.029 176.000 0.011 0.000 0.923 165 Q CA -0.304 55.523 55.803 0.040 0.000 0.925 165 Q CB 0.436 29.202 28.738 0.047 0.000 1.195 165 Q HN 0.323 nan 8.270 nan 0.000 0.417 166 M N 5.525 125.144 119.600 0.031 0.000 2.253 166 M HA 0.426 4.888 4.480 -0.030 0.000 0.314 166 M C -2.298 174.013 176.300 0.017 0.000 1.019 166 M CA -2.373 52.934 55.300 0.012 0.000 0.932 166 M CB 1.089 33.700 32.600 0.017 0.000 1.606 166 M HN 0.553 nan 8.290 nan 0.000 0.430 167 P HA 0.284 nan 4.420 nan 0.000 0.272 167 P C -0.672 176.628 177.300 -0.000 0.000 1.223 167 P CA -0.402 62.701 63.100 0.005 0.000 0.784 167 P CB 0.571 32.270 31.700 -0.001 0.000 0.923 168 A N 4.064 126.886 122.820 0.002 0.000 2.915 168 A HA 0.453 4.755 4.320 -0.030 0.000 0.292 168 A C 0.663 178.241 177.584 -0.010 0.000 1.632 168 A CA -0.534 51.501 52.037 -0.002 0.000 1.337 168 A CB -1.448 17.554 19.000 0.003 0.000 1.111 168 A HN 0.566 nan 8.150 nan 0.000 0.569 169 I N -1.397 119.161 120.570 -0.019 0.000 2.740 169 I HA 0.655 4.807 4.170 -0.030 0.000 0.303 169 I C -2.866 173.232 176.117 -0.031 0.000 1.044 169 I CA -3.195 58.090 61.300 -0.026 0.000 1.064 169 I CB 1.959 39.938 38.000 -0.035 0.000 1.249 169 I HN 0.060 nan 8.210 nan 0.000 0.433 170 P HA 0.194 nan 4.420 nan 0.000 0.262 170 P C 0.662 177.947 177.300 -0.024 0.000 1.199 170 P CA 0.760 63.847 63.100 -0.022 0.000 0.763 170 P CB 0.587 32.282 31.700 -0.008 0.000 0.790 171 G N 3.254 112.020 108.800 -0.056 0.000 2.141 171 G HA2 -0.300 3.643 3.960 -0.030 0.000 0.231 171 G HA3 -0.300 3.643 3.960 -0.030 0.000 0.231 171 G C 0.733 175.554 174.900 -0.131 0.000 0.984 171 G CA 0.055 45.106 45.100 -0.080 0.000 0.660 171 G HN 0.541 nan 8.290 nan 0.000 0.525 172 I N 1.719 122.222 120.570 -0.113 0.000 2.423 172 I HA -0.079 4.073 4.170 -0.030 0.000 0.254 172 I C 2.559 178.609 176.117 -0.112 0.000 1.151 172 I CA 2.298 63.547 61.300 -0.085 0.000 1.421 172 I CB -0.049 37.919 38.000 -0.053 0.000 1.079 172 I HN 0.493 nan 8.210 nan 0.000 0.431 173 E N -0.529 119.543 120.200 -0.212 0.000 2.338 173 E HA -0.254 4.078 4.350 -0.030 0.000 0.197 173 E C 1.216 177.706 176.600 -0.184 0.000 1.007 173 E CA 1.306 57.580 56.400 -0.210 0.000 0.849 173 E CB -0.875 28.673 29.700 -0.253 0.000 0.774 173 E HN 0.603 nan 8.360 nan 0.000 0.506 174 H N -0.034 119.028 119.070 -0.013 0.000 2.539 174 H HA 0.195 4.733 4.556 -0.030 0.000 0.267 174 H C 0.486 175.793 175.328 -0.035 0.000 0.982 174 H CA -0.086 55.949 56.048 -0.021 0.000 1.146 174 H CB -0.200 29.547 29.762 -0.025 0.000 1.382 174 H HN 0.141 nan 8.280 nan 0.000 0.577 175 C N 1.663 120.982 119.300 0.032 0.000 2.358 175 C HA 0.590 5.032 4.460 -0.030 0.000 0.354 175 C C 1.211 176.185 174.990 -0.027 0.000 1.183 175 C CA -0.906 58.105 59.018 -0.012 0.000 2.150 175 C CB 1.155 28.874 27.740 -0.035 0.000 2.361 175 C HN 0.419 nan 8.230 nan 0.000 0.535 176 I N 0.196 120.733 120.570 -0.056 0.000 3.237 176 I HA 0.867 5.019 4.170 -0.030 0.000 0.308 176 I C 0.061 176.101 176.117 -0.130 0.000 1.093 176 I CA -0.213 61.040 61.300 -0.078 0.000 1.001 176 I CB 1.892 39.852 38.000 -0.068 0.000 1.245 176 I HN 0.692 nan 8.210 nan 0.000 0.485 177 S N 0.204 115.794 115.700 -0.184 0.000 2.801 177 S HA 0.362 4.814 4.470 -0.030 0.000 0.312 177 S C 1.013 175.416 174.600 -0.329 0.000 1.112 177 S CA 0.038 58.088 58.200 -0.250 0.000 0.943 177 S CB 1.023 64.046 63.200 -0.295 0.000 1.269 177 S HN 0.911 nan 8.310 nan 0.000 0.558 178 S N 1.325 116.794 115.700 -0.386 0.000 2.383 178 S HA -0.210 4.242 4.470 -0.030 0.000 0.229 178 S C 1.503 175.967 174.600 -0.227 0.000 1.030 178 S CA 1.450 59.342 58.200 -0.513 0.000 1.002 178 S CB -1.186 61.837 63.200 -0.295 0.000 0.829 178 S HN 0.674 nan 8.310 nan 0.000 0.467 179 N N 2.265 120.846 118.700 -0.199 0.000 2.037 179 N HA -0.138 4.585 4.740 -0.030 0.000 0.196 179 N C 1.697 177.170 175.510 -0.062 0.000 1.034 179 N CA 2.072 54.986 53.050 -0.227 0.000 0.861 179 N CB -0.643 37.302 38.487 -0.904 0.000 1.039 179 N HN 0.610 nan 8.380 nan 0.000 0.427 180 E N 0.405 120.505 120.200 -0.168 0.000 2.208 180 E HA 0.113 4.445 4.350 -0.030 0.000 0.193 180 E C 1.868 178.597 176.600 0.215 0.000 0.988 180 E CA 0.746 57.216 56.400 0.117 0.000 0.828 180 E CB -0.245 29.480 29.700 0.042 0.000 0.763 180 E HN 0.371 nan 8.360 nan 0.000 0.478 181 A N 0.282 123.108 122.820 0.010 0.000 1.978 181 A HA -0.168 4.134 4.320 -0.030 0.000 0.220 181 A C 1.592 179.269 177.584 0.154 0.000 1.170 181 A CA 1.023 53.066 52.037 0.010 0.000 0.636 181 A CB -0.742 17.969 19.000 -0.481 0.000 0.810 181 A HN 0.240 nan 8.150 nan 0.000 0.448 182 F N -2.176 117.886 119.950 0.188 0.000 2.546 182 F HA -0.042 4.466 4.527 -0.031 0.000 0.298 182 F C 1.087 176.675 175.800 -0.353 0.000 1.120 182 F CA 1.004 58.969 58.000 -0.059 0.000 1.456 182 F CB -0.264 38.626 39.000 -0.183 0.000 1.088 182 F HN 0.357 nan 8.300 nan 0.000 0.572 183 Y N -1.447 119.107 120.300 0.423 0.000 2.626 183 Y HA 0.314 4.847 4.550 -0.028 0.000 0.248 183 Y C 0.387 176.492 175.900 0.342 0.000 1.147 183 Y CA -0.936 57.373 58.100 0.349 0.000 1.219 183 Y CB -0.213 38.448 38.460 0.335 0.000 1.279 183 Y HN -0.292 nan 8.280 nan 0.000 0.541 184 L N 3.146 124.671 121.223 0.502 0.000 2.601 184 L HA -0.052 4.270 4.340 -0.030 0.000 0.277 184 L C -1.343 175.819 176.870 0.487 0.000 1.219 184 L CA -0.827 54.262 54.840 0.415 0.000 0.915 184 L CB 0.471 42.713 42.059 0.305 0.000 1.160 184 L HN 0.025 nan 8.230 nan 0.000 0.494 185 P HA -0.122 nan 4.420 nan 0.000 0.217 185 P C -0.328 177.161 177.300 0.316 0.000 1.150 185 P CA 1.116 64.382 63.100 0.277 0.000 0.832 185 P CB 0.226 32.029 31.700 0.171 0.000 0.787 186 E N -1.251 119.059 120.200 0.184 0.000 2.369 186 E HA 0.473 4.805 4.350 -0.030 0.000 0.270 186 E C -2.946 173.429 176.600 -0.374 0.000 0.909 186 E CA -2.897 53.536 56.400 0.056 0.000 0.775 186 E CB 1.628 31.347 29.700 0.033 0.000 1.270 186 E HN -0.161 nan 8.360 nan 0.000 0.445 187 P HA 0.219 nan 4.420 nan 0.000 0.281 187 P C -2.427 174.635 177.300 -0.395 0.000 1.252 187 P CA -1.519 61.093 63.100 -0.813 0.000 0.778 187 P CB 0.386 31.825 31.700 -0.436 0.000 0.895 188 P HA 0.195 nan 4.420 nan 0.000 0.276 188 P C 0.916 178.086 177.300 -0.216 0.000 1.230 188 P CA -0.196 62.714 63.100 -0.317 0.000 0.776 188 P CB 1.252 32.677 31.700 -0.459 0.000 0.888 189 R N 3.191 123.606 120.500 -0.142 0.000 2.066 189 R HA -0.057 4.265 4.340 -0.030 0.000 0.232 189 R C 0.379 176.623 176.300 -0.093 0.000 1.131 189 R CA 1.190 57.237 56.100 -0.089 0.000 0.955 189 R CB 0.201 30.465 30.300 -0.060 0.000 0.851 189 R HN 0.486 nan 8.270 nan 0.000 0.432 190 R N -0.182 120.249 120.500 -0.115 0.000 2.534 190 R HA 0.439 4.761 4.340 -0.030 0.000 0.301 190 R C -1.621 174.579 176.300 -0.168 0.000 0.961 190 R CA -0.553 55.483 56.100 -0.106 0.000 0.871 190 R CB 2.805 33.065 30.300 -0.067 0.000 1.170 190 R HN -0.016 nan 8.270 nan 0.000 0.446 191 V N 4.492 124.302 119.914 -0.173 0.000 2.808 191 V HA 0.501 4.603 4.120 -0.030 0.000 0.308 191 V C -1.779 174.241 176.094 -0.123 0.000 1.099 191 V CA -0.972 61.181 62.300 -0.247 0.000 0.920 191 V CB 2.103 33.610 31.823 -0.528 0.000 1.014 191 V HN 0.612 nan 8.190 nan 0.000 0.425 192 L N 6.515 127.678 121.223 -0.101 0.000 2.287 192 L HA 0.787 5.109 4.340 -0.030 0.000 0.287 192 L C 0.204 177.064 176.870 -0.018 0.000 1.022 192 L CA 0.347 55.175 54.840 -0.019 0.000 0.814 192 L CB 1.814 43.881 42.059 0.013 0.000 1.217 192 L HN 0.904 nan 8.230 nan 0.000 0.420 193 T N 2.419 116.993 114.554 0.033 0.000 2.749 193 T HA 0.625 4.957 4.350 -0.030 0.000 0.287 193 T C -0.304 174.430 174.700 0.056 0.000 0.970 193 T CA -0.705 61.423 62.100 0.047 0.000 0.980 193 T CB 1.037 69.968 68.868 0.105 0.000 0.924 193 T HN 0.315 nan 8.240 nan 0.000 0.456 194 V N 3.517 123.454 119.914 0.037 0.000 2.350 194 V HA 0.814 4.917 4.120 -0.030 0.000 0.276 194 V C 0.881 177.015 176.094 0.067 0.000 1.028 194 V CA 0.216 62.555 62.300 0.064 0.000 0.860 194 V CB 0.137 31.983 31.823 0.038 0.000 0.990 194 V HN 1.503 nan 8.190 nan 0.000 0.453 195 G N 3.500 112.373 108.800 0.121 0.000 2.402 195 G HA2 0.342 4.284 3.960 -0.030 0.000 0.666 195 G HA3 0.342 4.284 3.960 -0.030 0.000 0.666 195 G C 0.099 175.050 174.900 0.086 0.000 1.402 195 G CA -0.338 44.844 45.100 0.137 0.000 0.920 195 G HN 1.025 nan 8.290 nan 0.000 0.651 196 G N -0.479 108.311 108.800 -0.018 0.000 3.453 196 G HA2 0.631 4.573 3.960 -0.030 0.000 0.263 196 G HA3 0.631 4.573 3.960 -0.030 0.000 0.263 196 G C 0.854 175.622 174.900 -0.220 0.000 1.060 196 G CA 1.160 46.062 45.100 -0.330 0.000 0.793 196 G HN 1.321 nan 8.290 nan 0.000 0.532 197 G N 0.087 108.845 108.800 -0.070 0.000 2.525 197 G HA2 0.399 4.341 3.960 -0.030 0.000 0.287 197 G HA3 0.399 4.341 3.960 -0.030 0.000 0.287 197 G C 0.849 175.774 174.900 0.041 0.000 1.350 197 G CA -0.296 44.828 45.100 0.041 0.000 1.039 197 G HN 0.240 nan 8.290 nan 0.000 0.513 198 F N -0.944 119.039 119.950 0.055 0.000 2.186 198 F HA 0.077 4.585 4.527 -0.031 0.000 0.299 198 F C 2.159 177.996 175.800 0.062 0.000 1.090 198 F CA 0.964 58.978 58.000 0.025 0.000 1.307 198 F CB -0.442 38.601 39.000 0.073 0.000 1.019 198 F HN 0.175 nan 8.300 nan 0.000 0.489 199 I N 0.280 120.384 120.570 -0.777 0.000 2.252 199 I HA -0.260 3.893 4.170 -0.030 0.000 0.245 199 I C 2.858 178.953 176.117 -0.036 0.000 1.102 199 I CA 1.544 62.593 61.300 -0.418 0.000 1.385 199 I CB -0.732 36.976 38.000 -0.487 0.000 1.064 199 I HN 0.392 nan 8.210 nan 0.000 0.414 200 S N 0.479 116.138 115.700 -0.068 0.000 2.368 200 S HA -0.134 4.319 4.470 -0.030 0.000 0.225 200 S C 2.088 176.722 174.600 0.057 0.000 1.030 200 S CA 1.399 59.611 58.200 0.020 0.000 0.999 200 S CB -0.210 62.989 63.200 -0.000 0.000 0.844 200 S HN 0.225 nan 8.310 nan 0.000 0.459 201 V N 1.710 121.632 119.914 0.014 0.000 2.358 201 V HA -0.118 3.985 4.120 -0.030 0.000 0.246 201 V C 2.469 178.573 176.094 0.017 0.000 1.047 201 V CA 2.039 64.342 62.300 0.005 0.000 1.035 201 V CB -0.765 31.035 31.823 -0.039 0.000 0.658 201 V HN 0.526 nan 8.190 nan 0.000 0.452 202 E N -0.519 119.695 120.200 0.024 0.000 2.051 202 E HA -0.202 4.130 4.350 -0.030 0.000 0.192 202 E C 2.099 178.605 176.600 -0.156 0.000 0.991 202 E CA 1.499 57.879 56.400 -0.033 0.000 0.799 202 E CB -0.212 29.490 29.700 0.003 0.000 0.748 202 E HN 0.575 nan 8.360 nan 0.000 0.449 203 F N 0.840 120.718 119.950 -0.120 0.000 2.186 203 F HA -0.107 4.404 4.527 -0.027 0.000 0.299 203 F C 2.395 178.124 175.800 -0.118 0.000 1.090 203 F CA 0.955 58.808 58.000 -0.245 0.000 1.307 203 F CB -0.432 38.418 39.000 -0.249 0.000 1.019 203 F HN -0.006 nan 8.300 nan 0.000 0.489 204 A N 0.245 123.181 122.820 0.193 0.000 1.917 204 A HA -0.188 4.114 4.320 -0.030 0.000 0.219 204 A C 2.555 180.213 177.584 0.124 0.000 1.182 204 A CA 2.043 54.194 52.037 0.191 0.000 0.633 204 A CB -1.637 17.431 19.000 0.114 0.000 0.819 204 A HN 0.419 nan 8.150 nan 0.000 0.448 205 G N -0.437 108.388 108.800 0.042 0.000 2.408 205 G HA2 -0.117 3.825 3.960 -0.030 0.000 0.217 205 G HA3 -0.117 3.825 3.960 -0.030 0.000 0.217 205 G C 1.528 176.448 174.900 0.033 0.000 1.150 205 G CA 1.016 46.130 45.100 0.023 0.000 0.776 205 G HN 0.489 nan 8.290 nan 0.000 0.542 206 I N -0.237 120.300 120.570 -0.055 0.000 2.202 206 I HA -0.082 4.070 4.170 -0.030 0.000 0.242 206 I C 2.355 178.557 176.117 0.142 0.000 1.091 206 I CA 0.816 62.088 61.300 -0.047 0.000 1.368 206 I CB -0.216 37.561 38.000 -0.372 0.000 1.058 206 I HN 0.037 nan 8.210 nan 0.000 0.410 207 F N 0.946 121.001 119.950 0.174 0.000 2.234 207 F HA -0.184 4.326 4.527 -0.028 0.000 0.299 207 F C 2.312 178.170 175.800 0.096 0.000 1.087 207 F CA 1.243 59.309 58.000 0.109 0.000 1.340 207 F CB -1.147 37.876 39.000 0.038 0.000 1.031 207 F HN 0.142 nan 8.300 nan 0.000 0.500 208 N N 0.420 119.274 118.700 0.256 0.000 2.223 208 N HA -0.135 4.588 4.740 -0.030 0.000 0.185 208 N C 1.781 177.362 175.510 0.119 0.000 1.016 208 N CA 1.340 54.478 53.050 0.147 0.000 0.863 208 N CB -0.224 38.319 38.487 0.092 0.000 0.983 208 N HN 0.173 nan 8.380 nan 0.000 0.429 209 A N -1.365 121.541 122.820 0.145 0.000 1.970 209 A HA 0.024 4.326 4.320 -0.030 0.000 0.216 209 A C 1.305 178.854 177.584 -0.058 0.000 1.170 209 A CA 0.754 52.811 52.037 0.033 0.000 0.645 209 A CB -0.538 18.474 19.000 0.020 0.000 0.816 209 A HN 0.453 nan 8.150 nan 0.000 0.447 210 Y N 0.802 121.208 120.300 0.175 0.000 2.457 210 Y HA 0.127 4.657 4.550 -0.033 0.000 0.263 210 Y C 0.867 176.839 175.900 0.119 0.000 1.164 210 Y CA -0.088 58.140 58.100 0.213 0.000 1.274 210 Y CB 0.193 38.913 38.460 0.433 0.000 1.097 210 Y HN 0.295 nan 8.280 nan 0.000 0.523 211 K N 2.260 122.763 120.400 0.172 0.000 2.448 211 K HA 0.116 4.418 4.320 -0.030 0.000 0.278 211 K C -2.658 173.975 176.600 0.054 0.000 1.009 211 K CA -1.381 54.951 56.287 0.074 0.000 0.995 211 K CB 0.047 32.575 32.500 0.047 0.000 0.917 211 K HN -0.036 nan 8.250 nan 0.000 0.481 212 P HA 0.186 nan 4.420 nan 0.000 0.275 212 P C -2.509 174.802 177.300 0.019 0.000 1.266 212 P CA -1.509 61.609 63.100 0.029 0.000 0.793 212 P CB -0.664 31.045 31.700 0.015 0.000 1.074 213 P HA 0.039 nan 4.420 nan 0.000 0.265 213 P C 0.908 178.212 177.300 0.006 0.000 1.187 213 P CA 1.387 64.496 63.100 0.015 0.000 0.766 213 P CB -0.333 31.378 31.700 0.017 0.000 0.820 214 G N 1.626 110.429 108.800 0.005 0.000 2.179 214 G HA2 -0.159 3.783 3.960 -0.030 0.000 0.257 214 G HA3 -0.159 3.783 3.960 -0.030 0.000 0.257 214 G C 0.607 175.503 174.900 -0.006 0.000 1.010 214 G CA -0.146 44.954 45.100 -0.001 0.000 0.736 214 G HN 0.895 nan 8.290 nan 0.000 0.513 215 G N -0.872 107.926 108.800 -0.004 0.000 2.476 215 G HA2 0.604 4.546 3.960 -0.030 0.000 0.269 215 G HA3 0.604 4.546 3.960 -0.030 0.000 0.269 215 G C -0.316 174.579 174.900 -0.009 0.000 1.195 215 G CA 0.076 45.169 45.100 -0.011 0.000 0.843 215 G HN 0.585 nan 8.290 nan 0.000 0.545 216 K N 0.549 120.939 120.400 -0.017 0.000 2.553 216 K HA 0.452 4.754 4.320 -0.030 0.000 0.250 216 K C -1.049 175.543 176.600 -0.014 0.000 0.953 216 K CA -0.527 55.753 56.287 -0.011 0.000 0.800 216 K CB 1.988 34.480 32.500 -0.012 0.000 1.243 216 K HN 0.288 nan 8.250 nan 0.000 0.435 217 V N 3.776 123.694 119.914 0.006 0.000 2.407 217 V HA 0.496 4.598 4.120 -0.030 0.000 0.278 217 V C -0.352 175.753 176.094 0.018 0.000 1.037 217 V CA -0.452 61.860 62.300 0.020 0.000 0.900 217 V CB 1.574 33.442 31.823 0.076 0.000 0.983 217 V HN 0.841 nan 8.190 nan 0.000 0.459 218 T N 6.474 121.038 114.554 0.017 0.000 2.807 218 T HA 0.595 4.927 4.350 -0.030 0.000 0.279 218 T C -0.573 174.154 174.700 0.045 0.000 0.993 218 T CA -0.301 61.814 62.100 0.025 0.000 0.970 218 T CB 1.483 70.368 68.868 0.029 0.000 0.950 218 T HN 0.516 nan 8.240 nan 0.000 0.441 219 L N 4.055 125.304 121.223 0.043 0.000 2.322 219 L HA 0.768 5.090 4.340 -0.030 0.000 0.281 219 L C -0.351 176.559 176.870 0.066 0.000 1.014 219 L CA -0.664 54.212 54.840 0.060 0.000 0.815 219 L CB 0.536 42.625 42.059 0.050 0.000 1.247 219 L HN 0.964 nan 8.230 nan 0.000 0.421 220 C N 2.908 122.270 119.300 0.104 0.000 2.507 220 C HA 0.718 5.160 4.460 -0.030 0.000 0.319 220 C C -0.888 174.218 174.990 0.195 0.000 1.208 220 C CA -0.935 58.154 59.018 0.118 0.000 1.619 220 C CB 0.892 28.729 27.740 0.162 0.000 2.230 220 C HN 0.818 nan 8.230 nan 0.000 0.492 221 Y N 3.106 123.415 120.300 0.015 0.000 2.470 221 Y HA 0.533 5.065 4.550 -0.029 0.000 0.341 221 Y C 1.227 177.137 175.900 0.016 0.000 1.021 221 Y CA -1.114 56.998 58.100 0.020 0.000 1.025 221 Y CB 1.474 39.943 38.460 0.014 0.000 1.266 221 Y HN 0.915 nan 8.280 nan 0.000 0.448 222 R N 1.986 122.150 120.500 -0.559 0.000 2.189 222 R HA 0.058 4.380 4.340 -0.030 0.000 0.223 222 R C -0.527 175.430 176.300 -0.571 0.000 1.092 222 R CA 1.188 57.026 56.100 -0.437 0.000 0.989 222 R CB -0.231 29.910 30.300 -0.266 0.000 0.876 222 R HN 0.612 nan 8.270 nan 0.000 0.457 223 N N -0.408 117.603 118.700 -1.149 0.000 2.776 223 N HA 0.209 4.931 4.740 -0.030 0.000 0.319 223 N C 0.005 175.373 175.510 -0.235 0.000 1.316 223 N CA -0.794 51.902 53.050 -0.589 0.000 0.890 223 N CB 0.666 38.923 38.487 -0.385 0.000 1.165 223 N HN 0.001 nan 8.380 nan 0.000 0.596 224 N N -0.485 118.224 118.700 0.016 0.000 2.290 224 N HA 0.023 4.745 4.740 -0.030 0.000 0.179 224 N C -0.626 174.989 175.510 0.174 0.000 1.016 224 N CA 0.724 53.820 53.050 0.077 0.000 0.871 224 N CB 0.405 38.921 38.487 0.049 0.000 0.987 224 N HN 0.193 nan 8.380 nan 0.000 0.431 225 L N 1.542 122.938 121.223 0.287 0.000 2.439 225 L HA 0.405 4.727 4.340 -0.030 0.000 0.270 225 L C -0.334 176.586 176.870 0.083 0.000 0.972 225 L CA -0.778 54.169 54.840 0.179 0.000 0.836 225 L CB 1.383 43.499 42.059 0.096 0.000 1.255 225 L HN 0.003 nan 8.230 nan 0.000 0.404 226 I N 2.250 122.758 120.570 -0.104 0.000 3.246 226 I HA 0.229 4.381 4.170 -0.030 0.000 0.280 226 I C 0.384 176.347 176.117 -0.257 0.000 1.239 226 I CA -0.535 60.508 61.300 -0.429 0.000 1.336 226 I CB 0.168 38.002 38.000 -0.277 0.000 1.383 226 I HN 0.764 nan 8.210 nan 0.000 0.617 227 L N 0.507 121.575 121.223 -0.259 0.000 3.608 227 L HA -0.182 4.140 4.340 -0.030 0.000 0.422 227 L C 0.706 177.673 176.870 0.161 0.000 1.260 227 L CA 0.345 55.177 54.840 -0.014 0.000 0.889 227 L CB -1.336 40.645 42.059 -0.131 0.000 1.821 227 L HN 0.768 nan 8.230 nan 0.000 0.884 228 R N 0.669 121.205 120.500 0.060 0.000 2.585 228 R HA 0.251 4.574 4.340 -0.030 0.000 0.275 228 R C 1.423 177.786 176.300 0.105 0.000 1.018 228 R CA 1.464 57.621 56.100 0.094 0.000 1.072 228 R CB 0.331 30.689 30.300 0.098 0.000 0.953 228 R HN 0.488 nan 8.270 nan 0.000 0.419 229 G N 3.007 111.822 108.800 0.025 0.000 2.232 229 G HA2 -0.262 3.680 3.960 -0.030 0.000 0.226 229 G HA3 -0.262 3.680 3.960 -0.030 0.000 0.226 229 G C -0.175 174.561 174.900 -0.273 0.000 0.996 229 G CA -0.205 44.816 45.100 -0.131 0.000 0.626 229 G HN 0.507 nan 8.290 nan 0.000 0.509 230 F N 1.277 121.198 119.950 -0.049 0.000 2.411 230 F HA 0.580 5.089 4.527 -0.030 0.000 0.324 230 F C 0.812 176.531 175.800 -0.135 0.000 1.086 230 F CA -0.248 57.704 58.000 -0.080 0.000 1.028 230 F CB 0.713 39.676 39.000 -0.063 0.000 1.284 230 F HN 0.086 nan 8.300 nan 0.000 0.501 231 D N 0.802 121.192 120.400 -0.017 0.000 2.525 231 D HA -0.068 4.554 4.640 -0.030 0.000 0.235 231 D C 1.044 177.328 176.300 -0.026 0.000 1.137 231 D CA 0.456 54.359 54.000 -0.161 0.000 0.868 231 D CB 0.728 41.370 40.800 -0.263 0.000 1.180 231 D HN 0.668 nan 8.370 nan 0.000 0.465 232 E N 1.507 121.698 120.200 -0.016 0.000 2.072 232 E HA -0.193 4.140 4.350 -0.030 0.000 0.191 232 E C 1.413 178.024 176.600 0.019 0.000 0.985 232 E CA 1.461 57.871 56.400 0.018 0.000 0.801 232 E CB 0.125 29.846 29.700 0.034 0.000 0.750 232 E HN 0.666 nan 8.360 nan 0.000 0.452 233 T N 1.092 115.662 114.554 0.027 0.000 2.759 233 T HA -0.153 4.179 4.350 -0.030 0.000 0.269 233 T C 1.871 176.573 174.700 0.002 0.000 1.042 233 T CA 1.354 63.470 62.100 0.027 0.000 1.140 233 T CB -0.188 68.712 68.868 0.054 0.000 0.864 233 T HN 0.191 nan 8.240 nan 0.000 0.455 234 I N 0.617 121.181 120.570 -0.011 0.000 2.252 234 I HA -0.134 4.018 4.170 -0.030 0.000 0.245 234 I C 2.791 178.874 176.117 -0.056 0.000 1.102 234 I CA 1.150 62.424 61.300 -0.043 0.000 1.385 234 I CB -0.267 37.707 38.000 -0.044 0.000 1.064 234 I HN 0.127 nan 8.210 nan 0.000 0.414 235 R N 0.579 121.059 120.500 -0.032 0.000 2.083 235 R HA -0.173 4.149 4.340 -0.030 0.000 0.237 235 R C 2.206 178.485 176.300 -0.035 0.000 1.137 235 R CA 1.334 57.410 56.100 -0.040 0.000 0.951 235 R CB -0.307 29.991 30.300 -0.002 0.000 0.851 235 R HN 0.376 nan 8.270 nan 0.000 0.434 236 E N 0.418 120.609 120.200 -0.016 0.000 2.072 236 E HA -0.157 4.175 4.350 -0.030 0.000 0.191 236 E C 1.952 178.542 176.600 -0.016 0.000 0.985 236 E CA 0.827 57.221 56.400 -0.010 0.000 0.801 236 E CB 0.014 29.716 29.700 0.003 0.000 0.750 236 E HN 0.289 nan 8.360 nan 0.000 0.452 237 E N 0.681 120.868 120.200 -0.020 0.000 2.072 237 E HA -0.092 4.241 4.350 -0.030 0.000 0.191 237 E C 2.359 178.939 176.600 -0.034 0.000 0.985 237 E CA 0.426 56.814 56.400 -0.020 0.000 0.801 237 E CB -0.225 29.459 29.700 -0.025 0.000 0.750 237 E HN 0.047 nan 8.360 nan 0.000 0.452 238 V N 1.267 121.144 119.914 -0.061 0.000 2.332 238 V HA -0.264 3.838 4.120 -0.030 0.000 0.248 238 V C 2.349 178.406 176.094 -0.062 0.000 1.055 238 V CA 2.144 64.398 62.300 -0.076 0.000 1.038 238 V CB -0.890 30.860 31.823 -0.121 0.000 0.651 238 V HN 0.283 nan 8.190 nan 0.000 0.450 239 T N -0.472 114.049 114.554 -0.054 0.000 2.684 239 T HA -0.243 4.090 4.350 -0.030 0.000 0.267 239 T C 1.949 176.621 174.700 -0.046 0.000 1.036 239 T CA 1.677 63.750 62.100 -0.045 0.000 1.148 239 T CB -0.227 68.623 68.868 -0.030 0.000 0.863 239 T HN 0.472 nan 8.240 nan 0.000 0.436 240 K N 0.693 121.070 120.400 -0.037 0.000 2.097 240 K HA -0.046 4.256 4.320 -0.030 0.000 0.205 240 K C 2.601 179.156 176.600 -0.075 0.000 1.050 240 K CA 1.133 57.396 56.287 -0.041 0.000 0.938 240 K CB -0.062 32.432 32.500 -0.009 0.000 0.718 240 K HN 0.431 nan 8.250 nan 0.000 0.442 241 Q N 0.244 120.017 119.800 -0.046 0.000 2.269 241 Q HA 0.022 4.345 4.340 -0.030 0.000 0.201 241 Q C 2.076 178.001 176.000 -0.125 0.000 0.946 241 Q CA 0.557 56.336 55.803 -0.039 0.000 0.877 241 Q CB 0.169 28.967 28.738 0.100 0.000 0.963 241 Q HN 0.272 nan 8.270 nan 0.000 0.472 242 L N -0.004 121.165 121.223 -0.090 0.000 2.027 242 L HA -0.145 4.178 4.340 -0.030 0.000 0.206 242 L C 2.359 179.158 176.870 -0.119 0.000 1.074 242 L CA 1.244 56.032 54.840 -0.085 0.000 0.745 242 L CB -0.766 41.261 42.059 -0.054 0.000 0.898 242 L HN 0.195 nan 8.230 nan 0.000 0.433 243 T N 0.304 114.787 114.554 -0.118 0.000 2.665 243 T HA -0.248 4.084 4.350 -0.030 0.000 0.268 243 T C 1.956 176.540 174.700 -0.193 0.000 1.035 243 T CA 1.564 63.590 62.100 -0.122 0.000 1.151 243 T CB -0.332 68.478 68.868 -0.096 0.000 0.862 243 T HN 0.458 nan 8.240 nan 0.000 0.438 244 A N 1.428 124.053 122.820 -0.324 0.000 2.070 244 A HA -0.055 4.247 4.320 -0.030 0.000 0.220 244 A C 2.054 179.316 177.584 -0.537 0.000 1.159 244 A CA 1.357 53.069 52.037 -0.541 0.000 0.656 244 A CB -0.511 17.867 19.000 -1.037 0.000 0.800 244 A HN 0.404 nan 8.150 nan 0.000 0.453 245 N N -1.233 117.233 118.700 -0.389 0.000 2.322 245 N HA 0.226 4.948 4.740 -0.030 0.000 0.194 245 N C 0.890 176.341 175.510 -0.098 0.000 1.126 245 N CA 1.037 53.972 53.050 -0.192 0.000 0.845 245 N CB 0.282 38.712 38.487 -0.094 0.000 0.976 245 N HN 0.533 nan 8.380 nan 0.000 0.475 246 G N -0.154 108.581 108.800 -0.107 0.000 2.179 246 G HA2 -0.221 3.721 3.960 -0.030 0.000 0.220 246 G HA3 -0.221 3.721 3.960 -0.030 0.000 0.220 246 G C -0.034 174.842 174.900 -0.039 0.000 0.990 246 G CA -0.199 44.865 45.100 -0.061 0.000 0.646 246 G HN 0.260 nan 8.290 nan 0.000 0.517 247 I N 1.547 122.091 120.570 -0.042 0.000 2.371 247 I HA 0.276 4.428 4.170 -0.030 0.000 0.290 247 I C 0.451 176.551 176.117 -0.029 0.000 1.028 247 I CA -0.517 60.771 61.300 -0.020 0.000 1.345 247 I CB 1.081 39.076 38.000 -0.008 0.000 1.407 247 I HN -0.034 nan 8.210 nan 0.000 0.501 248 E N 6.899 127.088 120.200 -0.019 0.000 2.223 248 E HA 0.334 4.666 4.350 -0.030 0.000 0.282 248 E C -0.644 175.945 176.600 -0.018 0.000 1.046 248 E CA -0.351 56.034 56.400 -0.025 0.000 0.857 248 E CB 1.245 30.929 29.700 -0.026 0.000 1.055 248 E HN 0.423 nan 8.360 nan 0.000 0.409 249 I N 4.816 125.372 120.570 -0.024 0.000 2.307 249 I HA 0.189 4.342 4.170 -0.030 0.000 0.289 249 I C 0.355 176.458 176.117 -0.023 0.000 1.021 249 I CA -0.193 61.100 61.300 -0.011 0.000 1.224 249 I CB 0.750 38.746 38.000 -0.007 0.000 1.376 249 I HN 0.286 nan 8.210 nan 0.000 0.470 250 M N 6.678 126.259 119.600 -0.031 0.000 2.151 250 M HA 0.236 4.698 4.480 -0.030 0.000 0.349 250 M C 0.148 176.427 176.300 -0.034 0.000 1.284 250 M CA -0.399 54.851 55.300 -0.084 0.000 1.173 250 M CB 0.691 33.179 32.600 -0.187 0.000 1.469 250 M HN 0.559 nan 8.290 nan 0.000 0.439 251 T N -0.798 113.742 114.554 -0.023 0.000 2.918 251 T HA 0.360 4.692 4.350 -0.030 0.000 0.283 251 T C 0.756 175.417 174.700 -0.066 0.000 1.001 251 T CA -0.814 61.292 62.100 0.009 0.000 1.041 251 T CB 0.903 69.803 68.868 0.052 0.000 1.028 251 T HN 0.739 nan 8.240 nan 0.000 0.511 252 N N 0.581 119.217 118.700 -0.107 0.000 2.725 252 N HA -0.142 4.580 4.740 -0.030 0.000 0.249 252 N C -0.681 174.760 175.510 -0.114 0.000 1.103 252 N CA 0.997 53.972 53.050 -0.125 0.000 0.707 252 N CB -0.776 37.659 38.487 -0.086 0.000 1.043 252 N HN 0.759 nan 8.380 nan 0.000 0.553 253 E N 0.362 120.493 120.200 -0.115 0.000 2.288 253 E HA 0.544 4.876 4.350 -0.030 0.000 0.268 253 E C -0.562 176.068 176.600 0.050 0.000 0.885 253 E CA -0.616 55.731 56.400 -0.089 0.000 0.767 253 E CB 2.213 31.720 29.700 -0.321 0.000 1.220 253 E HN 0.186 nan 8.360 nan 0.000 0.427 254 N N 1.438 120.258 118.700 0.200 0.000 2.406 254 N HA 0.341 5.063 4.740 -0.030 0.000 0.283 254 N C -3.017 172.635 175.510 0.238 0.000 1.074 254 N CA -1.678 51.495 53.050 0.205 0.000 0.916 254 N CB 2.035 40.561 38.487 0.065 0.000 1.639 254 N HN -0.004 nan 8.380 nan 0.000 0.485 255 P HA 0.140 nan 4.420 nan 0.000 0.267 255 P C -0.505 176.734 177.300 -0.101 0.000 1.209 255 P CA 0.087 63.068 63.100 -0.199 0.000 0.763 255 P CB 0.957 32.524 31.700 -0.222 0.000 0.816 256 A N 4.646 127.396 122.820 -0.118 0.000 2.014 256 A HA 0.130 4.432 4.320 -0.030 0.000 0.210 256 A C 0.552 178.092 177.584 -0.073 0.000 1.188 256 A CA 1.061 53.060 52.037 -0.062 0.000 0.731 256 A CB -0.178 18.804 19.000 -0.031 0.000 0.858 256 A HN 0.587 nan 8.150 nan 0.000 0.464 257 K N -2.067 118.264 120.400 -0.114 0.000 2.597 257 K HA 0.645 4.947 4.320 -0.030 0.000 0.282 257 K C -1.852 174.682 176.600 -0.111 0.000 0.975 257 K CA -0.780 55.458 56.287 -0.082 0.000 0.867 257 K CB 1.640 34.116 32.500 -0.039 0.000 1.465 257 K HN -0.089 nan 8.250 nan 0.000 0.417 258 V N 1.206 121.094 119.914 -0.042 0.000 2.638 258 V HA 0.576 4.678 4.120 -0.030 0.000 0.306 258 V C -0.824 175.335 176.094 0.109 0.000 1.052 258 V CA -0.573 61.722 62.300 -0.009 0.000 0.885 258 V CB 1.745 33.570 31.823 0.004 0.000 0.999 258 V HN 0.983 nan 8.190 nan 0.000 0.424 259 S N 4.163 119.913 115.700 0.083 0.000 2.568 259 S HA 0.819 5.271 4.470 -0.030 0.000 0.293 259 S C -1.086 173.456 174.600 -0.096 0.000 1.089 259 S CA -0.778 57.459 58.200 0.062 0.000 0.945 259 S CB 1.991 65.232 63.200 0.069 0.000 1.077 259 S HN 0.487 nan 8.310 nan 0.000 0.485 260 L N 3.046 124.091 121.223 -0.297 0.000 2.290 260 L HA 0.447 4.769 4.340 -0.030 0.000 0.284 260 L C 0.008 176.778 176.870 -0.167 0.000 1.078 260 L CA -0.052 54.576 54.840 -0.352 0.000 0.815 260 L CB 0.229 41.969 42.059 -0.532 0.000 1.162 260 L HN 0.711 nan 8.230 nan 0.000 0.435 261 N N 1.211 119.838 118.700 -0.120 0.000 2.399 261 N HA 0.091 4.813 4.740 -0.030 0.000 0.250 261 N C 1.119 176.576 175.510 -0.088 0.000 1.272 261 N CA 0.609 53.600 53.050 -0.097 0.000 0.928 261 N CB 0.879 39.322 38.487 -0.072 0.000 1.158 261 N HN 0.710 nan 8.380 nan 0.000 0.463 262 T N -2.803 111.706 114.554 -0.074 0.000 3.007 262 T HA -0.144 4.188 4.350 -0.030 0.000 0.270 262 T C 0.703 175.374 174.700 -0.048 0.000 1.107 262 T CA 0.932 62.997 62.100 -0.058 0.000 1.118 262 T CB -0.168 68.670 68.868 -0.050 0.000 0.889 262 T HN 0.581 nan 8.240 nan 0.000 0.506 263 D N 0.437 120.808 120.400 -0.049 0.000 2.340 263 D HA 0.270 4.892 4.640 -0.030 0.000 0.217 263 D C 1.619 177.893 176.300 -0.043 0.000 1.081 263 D CA 0.356 54.332 54.000 -0.039 0.000 0.842 263 D CB -0.581 40.199 40.800 -0.034 0.000 0.934 263 D HN 0.522 nan 8.370 nan 0.000 0.511 264 G N 0.297 109.063 108.800 -0.058 0.000 2.199 264 G HA2 -0.308 3.634 3.960 -0.030 0.000 0.254 264 G HA3 -0.308 3.634 3.960 -0.030 0.000 0.254 264 G C 0.538 175.394 174.900 -0.072 0.000 0.982 264 G CA 0.471 45.533 45.100 -0.064 0.000 0.632 264 G HN 0.816 nan 8.290 nan 0.000 0.529 265 S N -0.510 115.152 115.700 -0.064 0.000 2.617 265 S HA 0.688 5.140 4.470 -0.030 0.000 0.259 265 S C 0.008 174.567 174.600 -0.068 0.000 1.301 265 S CA 0.208 58.371 58.200 -0.060 0.000 0.984 265 S CB 1.497 64.671 63.200 -0.044 0.000 0.954 265 S HN 0.385 nan 8.310 nan 0.000 0.572 266 K N 0.434 120.803 120.400 -0.052 0.000 2.221 266 K HA 0.417 4.719 4.320 -0.030 0.000 0.258 266 K C -1.119 175.489 176.600 0.013 0.000 0.944 266 K CA -0.407 55.853 56.287 -0.044 0.000 0.823 266 K CB 1.132 33.600 32.500 -0.054 0.000 1.113 266 K HN 0.730 nan 8.250 nan 0.000 0.431 267 H N 1.600 120.616 119.070 -0.090 0.000 2.581 267 H HA 0.410 4.948 4.556 -0.030 0.000 0.308 267 H C -1.192 174.075 175.328 -0.102 0.000 1.040 267 H CA -0.660 55.342 56.048 -0.078 0.000 1.231 267 H CB 0.503 30.227 29.762 -0.064 0.000 1.396 267 H HN 0.246 nan 8.280 nan 0.000 0.467 268 V N 5.487 125.161 119.914 -0.401 0.000 2.394 268 V HA 0.308 4.410 4.120 -0.030 0.000 0.282 268 V C 0.188 175.918 176.094 -0.605 0.000 1.031 268 V CA -0.572 61.441 62.300 -0.478 0.000 0.881 268 V CB 1.541 33.036 31.823 -0.547 0.000 0.982 268 V HN 0.853 nan 8.190 nan 0.000 0.451 269 T N 5.702 119.965 114.554 -0.485 0.000 2.770 269 T HA 0.619 4.951 4.350 -0.030 0.000 0.283 269 T C -0.431 174.063 174.700 -0.344 0.000 0.988 269 T CA -0.102 61.804 62.100 -0.323 0.000 0.957 269 T CB 0.533 69.311 68.868 -0.149 0.000 0.930 269 T HN 0.275 nan 8.240 nan 0.000 0.443 270 F N 1.101 121.006 119.950 -0.074 0.000 2.370 270 F HA 0.306 4.815 4.527 -0.030 0.000 0.319 270 F C 1.955 177.731 175.800 -0.040 0.000 1.129 270 F CA -0.790 57.178 58.000 -0.053 0.000 1.109 270 F CB 0.644 39.613 39.000 -0.052 0.000 1.262 270 F HN 0.628 nan 8.300 nan 0.000 0.534 271 E N 0.160 120.454 120.200 0.156 0.000 2.219 271 E HA -0.206 4.126 4.350 -0.030 0.000 0.198 271 E C 2.003 178.642 176.600 0.064 0.000 0.998 271 E CA 1.661 58.106 56.400 0.074 0.000 0.818 271 E CB -0.118 29.612 29.700 0.050 0.000 0.741 271 E HN 0.639 nan 8.360 nan 0.000 0.477 272 S N -1.279 114.471 115.700 0.084 0.000 2.489 272 S HA 0.079 4.531 4.470 -0.030 0.000 0.228 272 S C 1.710 176.339 174.600 0.048 0.000 0.995 272 S CA 0.581 58.807 58.200 0.044 0.000 0.934 272 S CB 0.489 63.696 63.200 0.012 0.000 0.771 272 S HN 0.410 nan 8.310 nan 0.000 0.522 273 G N 0.892 109.740 108.800 0.080 0.000 2.213 273 G HA2 -0.223 3.719 3.960 -0.030 0.000 0.226 273 G HA3 -0.223 3.719 3.960 -0.030 0.000 0.226 273 G C 0.034 174.985 174.900 0.084 0.000 0.992 273 G CA -0.098 45.042 45.100 0.065 0.000 0.632 273 G HN 0.557 nan 8.290 nan 0.000 0.511 274 K N 1.563 122.028 120.400 0.110 0.000 2.440 274 K HA 0.432 4.735 4.320 -0.030 0.000 0.270 274 K C 0.754 177.504 176.600 0.250 0.000 0.980 274 K CA 1.193 57.556 56.287 0.128 0.000 0.953 274 K CB 0.392 32.906 32.500 0.023 0.000 0.925 274 K HN 0.493 nan 8.250 nan 0.000 0.497 275 T N -0.670 113.980 114.554 0.160 0.000 2.916 275 T HA 0.686 5.018 4.350 -0.030 0.000 0.292 275 T C -1.178 173.585 174.700 0.105 0.000 1.055 275 T CA -1.064 61.064 62.100 0.047 0.000 1.009 275 T CB 1.374 70.171 68.868 -0.118 0.000 1.118 275 T HN 0.334 nan 8.240 nan 0.000 0.497 276 L N 0.916 122.141 121.223 0.003 0.000 2.526 276 L HA 0.529 4.851 4.340 -0.030 0.000 0.263 276 L C -1.935 174.925 176.870 -0.017 0.000 0.943 276 L CA -0.391 54.488 54.840 0.066 0.000 0.859 276 L CB 2.288 44.481 42.059 0.224 0.000 1.313 276 L HN 0.771 nan 8.230 nan 0.000 0.406 277 D N 4.398 124.821 120.400 0.040 0.000 2.274 277 D HA 0.606 5.228 4.640 -0.030 0.000 0.239 277 D C -0.395 175.907 176.300 0.004 0.000 1.104 277 D CA 0.205 54.233 54.000 0.046 0.000 0.840 277 D CB 2.085 42.935 40.800 0.084 0.000 1.100 277 D HN 0.460 nan 8.370 nan 0.000 0.477 278 V N -0.661 119.239 119.914 -0.024 0.000 3.130 278 V HA 0.422 4.524 4.120 -0.030 0.000 0.310 278 V C 0.281 176.331 176.094 -0.073 0.000 1.158 278 V CA -0.780 61.488 62.300 -0.054 0.000 1.029 278 V CB 2.579 34.361 31.823 -0.069 0.000 1.057 278 V HN 0.264 nan 8.190 nan 0.000 0.436 279 D N 0.327 120.664 120.400 -0.104 0.000 2.271 279 D HA 0.184 4.807 4.640 -0.030 0.000 0.206 279 D C 0.246 176.464 176.300 -0.136 0.000 0.967 279 D CA 1.257 55.189 54.000 -0.114 0.000 0.867 279 D CB 1.317 42.041 40.800 -0.127 0.000 0.960 279 D HN 0.375 nan 8.370 nan 0.000 0.509 280 V N 1.201 121.007 119.914 -0.181 0.000 2.760 280 V HA 0.244 4.346 4.120 -0.030 0.000 0.309 280 V C -0.461 175.526 176.094 -0.177 0.000 1.077 280 V CA -0.806 61.375 62.300 -0.198 0.000 0.910 280 V CB 3.052 34.684 31.823 -0.318 0.000 1.008 280 V HN -0.266 nan 8.190 nan 0.000 0.424 281 V N 5.272 125.110 119.914 -0.127 0.000 2.326 281 V HA 0.437 4.539 4.120 -0.030 0.000 0.281 281 V C -0.026 176.006 176.094 -0.104 0.000 1.015 281 V CA -0.256 61.981 62.300 -0.105 0.000 0.823 281 V CB 1.406 33.181 31.823 -0.081 0.000 1.009 281 V HN 0.885 nan 8.190 nan 0.000 0.436 282 M N 6.092 125.626 119.600 -0.110 0.000 2.063 282 M HA 0.468 4.930 4.480 -0.030 0.000 0.348 282 M C -0.542 175.702 176.300 -0.094 0.000 1.180 282 M CA -0.447 54.783 55.300 -0.117 0.000 1.059 282 M CB 0.856 33.385 32.600 -0.120 0.000 1.544 282 M HN 0.459 nan 8.290 nan 0.000 0.447 283 M N 3.955 123.496 119.600 -0.099 0.000 2.188 283 M HA 0.252 4.715 4.480 -0.030 0.000 0.354 283 M C 0.015 176.254 176.300 -0.101 0.000 1.342 283 M CA 0.149 55.403 55.300 -0.077 0.000 1.117 283 M CB 0.534 33.094 32.600 -0.067 0.000 1.670 283 M HN 0.761 nan 8.290 nan 0.000 0.466 284 A N 4.963 127.742 122.820 -0.068 0.000 3.410 284 A HA 0.454 4.757 4.320 -0.030 0.000 0.276 284 A C 0.549 178.111 177.584 -0.037 0.000 0.995 284 A CA -0.495 51.491 52.037 -0.085 0.000 0.934 284 A CB -0.417 18.521 19.000 -0.103 0.000 1.191 284 A HN 0.930 nan 8.150 nan 0.000 0.511 285 I N -3.309 117.252 120.570 -0.015 0.000 3.956 285 I HA 0.644 4.796 4.170 -0.030 0.000 0.333 285 I C 0.632 176.770 176.117 0.035 0.000 1.302 285 I CA 0.233 61.550 61.300 0.028 0.000 1.122 285 I CB 0.568 38.591 38.000 0.037 0.000 1.013 285 I HN 0.472 nan 8.210 nan 0.000 0.405 286 G N 1.016 109.824 108.800 0.013 0.000 2.352 286 G HA2 0.327 4.269 3.960 -0.030 0.000 0.302 286 G HA3 0.327 4.269 3.960 -0.030 0.000 0.302 286 G C -1.619 173.301 174.900 0.033 0.000 1.370 286 G CA -1.166 43.958 45.100 0.039 0.000 0.918 286 G HN 0.168 nan 8.290 nan 0.000 0.610 287 R N -0.395 120.147 120.500 0.070 0.000 2.575 287 R HA 0.651 4.974 4.340 -0.030 0.000 0.293 287 R C -0.203 176.168 176.300 0.118 0.000 0.983 287 R CA -0.835 55.319 56.100 0.090 0.000 0.887 287 R CB 2.085 32.448 30.300 0.106 0.000 1.184 287 R HN 0.744 nan 8.270 nan 0.000 0.445 288 I N -0.673 119.985 120.570 0.147 0.000 2.530 288 I HA 0.598 4.750 4.170 -0.030 0.000 0.297 288 I C -2.577 173.641 176.117 0.168 0.000 1.011 288 I CA -3.243 58.143 61.300 0.143 0.000 1.107 288 I CB 2.048 40.127 38.000 0.131 0.000 1.285 288 I HN 0.244 nan 8.210 nan 0.000 0.436 289 P HA 0.091 nan 4.420 nan 0.000 0.266 289 P C -0.922 176.453 177.300 0.126 0.000 1.195 289 P CA 0.004 63.178 63.100 0.125 0.000 0.768 289 P CB 0.358 32.113 31.700 0.091 0.000 0.838 290 R N 1.907 122.483 120.500 0.127 0.000 2.608 290 R HA 0.157 4.479 4.340 -0.030 0.000 0.277 290 R C 0.956 177.291 176.300 0.058 0.000 1.341 290 R CA 0.140 56.294 56.100 0.090 0.000 1.199 290 R CB -0.299 30.052 30.300 0.086 0.000 1.156 290 R HN 0.570 nan 8.270 nan 0.000 0.558 291 T N -2.638 111.944 114.554 0.046 0.000 2.969 291 T HA 0.022 4.354 4.350 -0.030 0.000 0.250 291 T C 1.294 176.005 174.700 0.018 0.000 1.021 291 T CA -0.015 62.105 62.100 0.034 0.000 1.003 291 T CB 0.107 68.996 68.868 0.035 0.000 1.040 291 T HN 0.336 nan 8.240 nan 0.000 0.492 292 N N 2.091 120.795 118.700 0.007 0.000 2.069 292 N HA -0.120 4.602 4.740 -0.030 0.000 0.191 292 N C 0.998 176.493 175.510 -0.024 0.000 1.031 292 N CA 1.622 54.664 53.050 -0.013 0.000 0.852 292 N CB -0.147 38.323 38.487 -0.029 0.000 1.018 292 N HN 0.364 nan 8.380 nan 0.000 0.423 293 D N 0.344 120.734 120.400 -0.017 0.000 2.363 293 D HA -0.007 4.615 4.640 -0.030 0.000 0.226 293 D C 1.401 177.713 176.300 0.021 0.000 1.020 293 D CA 0.369 54.362 54.000 -0.013 0.000 0.892 293 D CB 0.058 40.881 40.800 0.039 0.000 0.900 293 D HN 0.350 nan 8.370 nan 0.000 0.531 294 L N 0.227 121.461 121.223 0.019 0.000 2.492 294 L HA -0.023 4.300 4.340 -0.030 0.000 0.223 294 L C 0.192 177.064 176.870 0.002 0.000 1.132 294 L CA 0.134 54.985 54.840 0.019 0.000 0.850 294 L CB -0.082 41.989 42.059 0.020 0.000 0.966 294 L HN -0.138 nan 8.230 nan 0.000 0.454 295 Q N 0.035 119.831 119.800 -0.008 0.000 2.452 295 Q HA -0.223 4.099 4.340 -0.030 0.000 0.318 295 Q C 0.944 176.937 176.000 -0.012 0.000 1.386 295 Q CA 0.645 56.439 55.803 -0.015 0.000 0.872 295 Q CB -2.096 26.631 28.738 -0.019 0.000 1.151 295 Q HN 0.518 nan 8.270 nan 0.000 0.417 296 L N -1.687 119.532 121.223 -0.008 0.000 2.291 296 L HA -0.080 4.242 4.340 -0.030 0.000 0.214 296 L C 2.216 179.080 176.870 -0.011 0.000 1.120 296 L CA 1.293 56.129 54.840 -0.007 0.000 0.799 296 L CB -0.281 41.777 42.059 -0.001 0.000 0.925 296 L HN 0.513 nan 8.230 nan 0.000 0.446 297 G N -0.046 108.747 108.800 -0.011 0.000 2.448 297 G HA2 -0.249 3.694 3.960 -0.030 0.000 0.219 297 G HA3 -0.249 3.694 3.960 -0.030 0.000 0.219 297 G C 1.307 176.198 174.900 -0.015 0.000 1.127 297 G CA 0.445 45.538 45.100 -0.013 0.000 0.766 297 G HN 0.327 nan 8.290 nan 0.000 0.552 298 N N 0.074 118.764 118.700 -0.017 0.000 2.205 298 N HA -0.095 4.628 4.740 -0.030 0.000 0.186 298 N C 1.943 177.441 175.510 -0.019 0.000 1.015 298 N CA 1.175 54.214 53.050 -0.018 0.000 0.862 298 N CB -0.081 38.394 38.487 -0.019 0.000 0.986 298 N HN 0.270 nan 8.380 nan 0.000 0.429 299 V N -2.010 117.892 119.914 -0.020 0.000 3.635 299 V HA 0.322 4.424 4.120 -0.030 0.000 0.266 299 V C 1.091 177.171 176.094 -0.024 0.000 1.316 299 V CA 0.587 62.872 62.300 -0.024 0.000 1.060 299 V CB 0.288 32.093 31.823 -0.029 0.000 0.820 299 V HN 0.343 nan 8.190 nan 0.000 0.447 300 G N 1.348 110.136 108.800 -0.019 0.000 2.171 300 G HA2 -0.204 3.738 3.960 -0.030 0.000 0.238 300 G HA3 -0.204 3.738 3.960 -0.030 0.000 0.238 300 G C 0.085 174.975 174.900 -0.018 0.000 1.039 300 G CA 0.149 45.239 45.100 -0.017 0.000 0.759 300 G HN 0.378 nan 8.290 nan 0.000 0.501 301 V N 0.659 120.563 119.914 -0.018 0.000 2.529 301 V HA 0.179 4.281 4.120 -0.030 0.000 0.292 301 V C 1.145 177.235 176.094 -0.007 0.000 1.028 301 V CA 0.347 62.637 62.300 -0.016 0.000 1.074 301 V CB 0.991 32.805 31.823 -0.016 0.000 0.958 301 V HN 0.390 nan 8.190 nan 0.000 0.481 302 K N 4.470 124.867 120.400 -0.005 0.000 2.249 302 K HA 0.424 4.727 4.320 -0.030 0.000 0.280 302 K C -0.748 175.856 176.600 0.007 0.000 1.033 302 K CA -0.608 55.679 56.287 0.001 0.000 0.946 302 K CB 0.886 33.387 32.500 0.001 0.000 1.005 302 K HN 0.305 nan 8.250 nan 0.000 0.469 303 L N 1.761 122.990 121.223 0.009 0.000 2.352 303 L HA 0.267 4.589 4.340 -0.030 0.000 0.269 303 L C 0.751 177.630 176.870 0.014 0.000 1.034 303 L CA -0.170 54.678 54.840 0.014 0.000 0.806 303 L CB 1.452 43.520 42.059 0.016 0.000 1.244 303 L HN 0.763 nan 8.230 nan 0.000 0.447 304 T N -1.181 113.382 114.554 0.016 0.000 2.788 304 T HA 0.288 4.620 4.350 -0.030 0.000 0.287 304 T C -1.784 172.926 174.700 0.015 0.000 1.007 304 T CA -1.268 60.841 62.100 0.014 0.000 1.005 304 T CB 0.504 69.380 68.868 0.014 0.000 1.012 304 T HN 0.453 nan 8.240 nan 0.000 0.530 305 P HA -0.063 nan 4.420 nan 0.000 0.216 305 P C 1.377 178.688 177.300 0.019 0.000 1.150 305 P CA 1.029 64.138 63.100 0.014 0.000 0.843 305 P CB 0.105 31.812 31.700 0.012 0.000 0.787 306 K N -1.972 118.441 120.400 0.022 0.000 2.444 306 K HA 0.176 4.478 4.320 -0.030 0.000 0.193 306 K C 1.246 177.868 176.600 0.035 0.000 1.024 306 K CA 0.835 57.140 56.287 0.029 0.000 1.077 306 K CB -0.139 32.380 32.500 0.030 0.000 0.833 306 K HN 0.253 nan 8.250 nan 0.000 0.517 307 G N 0.215 109.034 108.800 0.032 0.000 2.184 307 G HA2 -0.188 3.754 3.960 -0.030 0.000 0.206 307 G HA3 -0.188 3.754 3.960 -0.030 0.000 0.206 307 G C 0.464 175.389 174.900 0.041 0.000 0.995 307 G CA -0.159 44.964 45.100 0.037 0.000 0.651 307 G HN 0.481 nan 8.290 nan 0.000 0.511 308 G N -0.344 108.480 108.800 0.039 0.000 2.539 308 G HA2 0.570 4.512 3.960 -0.030 0.000 0.258 308 G HA3 0.570 4.512 3.960 -0.030 0.000 0.258 308 G C 0.388 175.309 174.900 0.035 0.000 1.202 308 G CA 0.162 45.287 45.100 0.042 0.000 0.851 308 G HN 0.919 nan 8.290 nan 0.000 0.556 309 V N 1.434 121.371 119.914 0.039 0.000 2.485 309 V HA 0.032 4.134 4.120 -0.030 0.000 0.287 309 V C 0.831 176.943 176.094 0.031 0.000 1.022 309 V CA 0.100 62.420 62.300 0.034 0.000 1.067 309 V CB 0.865 32.713 31.823 0.042 0.000 0.967 309 V HN 0.814 nan 8.190 nan 0.000 0.479 310 Q N 4.463 124.277 119.800 0.024 0.000 2.297 310 Q HA 0.456 4.778 4.340 -0.030 0.000 0.267 310 Q C -0.608 175.410 176.000 0.030 0.000 1.006 310 Q CA -0.269 55.547 55.803 0.021 0.000 0.896 310 Q CB 1.180 29.927 28.738 0.016 0.000 1.186 310 Q HN 0.784 nan 8.270 nan 0.000 0.392 311 V N 0.818 120.753 119.914 0.034 0.000 3.078 311 V HA 0.553 4.655 4.120 -0.030 0.000 0.311 311 V C -0.711 175.414 176.094 0.052 0.000 1.138 311 V CA -1.117 61.216 62.300 0.055 0.000 1.007 311 V CB 1.856 33.723 31.823 0.074 0.000 1.045 311 V HN 0.926 nan 8.190 nan 0.000 0.432 312 D N 1.180 121.631 120.400 0.085 0.000 2.478 312 D HA 0.176 4.798 4.640 -0.030 0.000 0.269 312 D C 1.069 177.410 176.300 0.067 0.000 1.232 312 D CA 0.095 54.149 54.000 0.090 0.000 1.059 312 D CB 0.490 41.378 40.800 0.148 0.000 1.104 312 D HN 0.781 nan 8.370 nan 0.000 0.566 313 E N -0.318 119.886 120.200 0.006 0.000 2.401 313 E HA -0.163 4.169 4.350 -0.030 0.000 0.199 313 E C 0.731 177.150 176.600 -0.302 0.000 1.023 313 E CA 0.745 57.048 56.400 -0.161 0.000 0.859 313 E CB -0.580 28.953 29.700 -0.277 0.000 0.780 313 E HN 0.500 nan 8.360 nan 0.000 0.523 314 F N 1.008 120.997 119.950 0.065 0.000 2.641 314 F HA 0.232 4.741 4.527 -0.030 0.000 0.302 314 F C 0.595 176.439 175.800 0.073 0.000 1.098 314 F CA 0.032 58.064 58.000 0.055 0.000 1.318 314 F CB 0.393 39.414 39.000 0.037 0.000 1.035 314 F HN -0.180 nan 8.300 nan 0.000 0.551 315 S N -0.060 115.758 115.700 0.196 0.000 3.490 315 S HA -0.226 4.226 4.470 -0.030 0.000 0.301 315 S C 0.338 175.092 174.600 0.258 0.000 1.233 315 S CA 0.257 58.569 58.200 0.187 0.000 0.914 315 S CB -1.541 61.755 63.200 0.160 0.000 1.047 315 S HN 0.463 nan 8.310 nan 0.000 0.602 316 R N 2.035 122.689 120.500 0.257 0.000 2.308 316 R HA 0.456 4.778 4.340 -0.030 0.000 0.305 316 R C 1.085 177.450 176.300 0.108 0.000 1.053 316 R CA 0.190 56.432 56.100 0.236 0.000 0.957 316 R CB 0.682 31.111 30.300 0.214 0.000 1.022 316 R HN 0.492 nan 8.270 nan 0.000 0.461 317 T N -1.170 113.400 114.554 0.028 0.000 2.771 317 T HA 0.001 4.334 4.350 -0.030 0.000 0.290 317 T C 1.329 176.017 174.700 -0.020 0.000 1.005 317 T CA -0.710 61.387 62.100 -0.005 0.000 0.944 317 T CB 0.525 69.370 68.868 -0.039 0.000 1.147 317 T HN 0.683 nan 8.240 nan 0.000 0.534 318 N N -0.379 118.309 118.700 -0.020 0.000 2.550 318 N HA -0.038 4.684 4.740 -0.030 0.000 0.186 318 N C -0.018 175.466 175.510 -0.044 0.000 1.110 318 N CA 0.152 53.189 53.050 -0.022 0.000 0.912 318 N CB -0.452 38.026 38.487 -0.014 0.000 0.968 318 N HN 0.398 nan 8.380 nan 0.000 0.448 319 V N 1.901 121.771 119.914 -0.074 0.000 2.384 319 V HA 0.228 4.331 4.120 -0.030 0.000 0.287 319 V C -1.479 174.518 176.094 -0.162 0.000 1.020 319 V CA -1.470 60.770 62.300 -0.100 0.000 0.850 319 V CB 1.838 33.602 31.823 -0.097 0.000 0.987 319 V HN -0.117 nan 8.190 nan 0.000 0.436 320 P HA -0.123 nan 4.420 nan 0.000 0.216 320 P C 0.892 178.043 177.300 -0.249 0.000 1.153 320 P CA 1.440 64.460 63.100 -0.133 0.000 0.858 320 P CB 0.181 31.836 31.700 -0.075 0.000 0.789 321 N N -1.021 117.512 118.700 -0.277 0.000 2.235 321 N HA 0.153 4.875 4.740 -0.030 0.000 0.209 321 N C 0.035 175.223 175.510 -0.536 0.000 1.122 321 N CA 0.134 52.994 53.050 -0.315 0.000 0.845 321 N CB 0.532 38.900 38.487 -0.200 0.000 1.004 321 N HN 0.223 nan 8.380 nan 0.000 0.499 322 I N 1.013 121.173 120.570 -0.683 0.000 2.406 322 I HA 0.324 4.476 4.170 -0.030 0.000 0.290 322 I C -1.004 174.722 176.117 -0.652 0.000 0.999 322 I CA -0.746 60.253 61.300 -0.501 0.000 1.124 322 I CB 0.976 38.851 38.000 -0.209 0.000 1.289 322 I HN -0.121 nan 8.210 nan 0.000 0.441 323 Y N 4.055 124.389 120.300 0.056 0.000 2.602 323 Y HA 0.854 5.386 4.550 -0.030 0.000 0.342 323 Y C 0.022 175.955 175.900 0.056 0.000 1.029 323 Y CA -1.179 56.954 58.100 0.055 0.000 1.080 323 Y CB 1.882 40.375 38.460 0.056 0.000 1.284 323 Y HN 0.537 nan 8.280 nan 0.000 0.485 324 A N 1.918 124.870 122.820 0.220 0.000 2.455 324 A HA 0.871 5.173 4.320 -0.030 0.000 0.300 324 A C -1.247 176.418 177.584 0.136 0.000 1.040 324 A CA -0.609 51.515 52.037 0.145 0.000 0.697 324 A CB 1.014 20.073 19.000 0.099 0.000 1.265 324 A HN 0.812 nan 8.150 nan 0.000 0.407 325 I N -1.034 119.607 120.570 0.119 0.000 3.191 325 I HA 0.949 5.102 4.170 -0.030 0.000 0.313 325 I C 0.470 176.648 176.117 0.102 0.000 1.193 325 I CA -0.297 61.069 61.300 0.110 0.000 0.968 325 I CB 1.996 40.059 38.000 0.104 0.000 1.262 325 I HN 2.015 nan 8.210 nan 0.000 0.456 326 G N 2.674 111.537 108.800 0.105 0.000 2.593 326 G HA2 -0.237 3.705 3.960 -0.030 0.000 0.237 326 G HA3 -0.237 3.705 3.960 -0.030 0.000 0.237 326 G C -0.041 174.921 174.900 0.102 0.000 1.312 326 G CA 0.580 45.742 45.100 0.103 0.000 0.896 326 G HN 0.851 nan 8.290 nan 0.000 0.574 327 D N -0.273 120.192 120.400 0.108 0.000 2.221 327 D HA -0.067 4.555 4.640 -0.030 0.000 0.204 327 D C 2.292 178.654 176.300 0.104 0.000 0.982 327 D CA 1.089 55.157 54.000 0.113 0.000 0.857 327 D CB -0.098 40.783 40.800 0.135 0.000 0.934 327 D HN 0.471 nan 8.370 nan 0.000 0.475 328 I N 0.838 121.467 120.570 0.099 0.000 2.700 328 I HA -0.225 3.927 4.170 -0.030 0.000 0.261 328 I C 1.583 177.744 176.117 0.074 0.000 1.219 328 I CA 1.325 62.678 61.300 0.088 0.000 1.463 328 I CB -0.005 38.044 38.000 0.082 0.000 1.092 328 I HN 0.082 nan 8.210 nan 0.000 0.452 329 T N -3.560 111.036 114.554 0.070 0.000 3.107 329 T HA 0.010 4.342 4.350 -0.030 0.000 0.249 329 T C 0.927 175.650 174.700 0.037 0.000 1.096 329 T CA 0.394 62.525 62.100 0.051 0.000 1.012 329 T CB -0.132 68.765 68.868 0.049 0.000 0.977 329 T HN 0.376 nan 8.240 nan 0.000 0.527 330 D N 0.890 121.322 120.400 0.053 0.000 2.751 330 D HA -0.172 4.450 4.640 -0.030 0.000 0.233 330 D C 0.735 177.049 176.300 0.024 0.000 1.149 330 D CA 0.654 54.684 54.000 0.050 0.000 0.682 330 D CB -0.907 39.922 40.800 0.048 0.000 1.068 330 D HN 0.630 nan 8.370 nan 0.000 0.429 331 R N -0.937 119.570 120.500 0.010 0.000 1.728 331 R HA 0.432 4.754 4.340 -0.030 0.000 0.126 331 R C 0.183 176.489 176.300 0.010 0.000 2.075 331 R CA -0.505 55.574 56.100 -0.035 0.000 1.805 331 R CB -0.091 30.126 30.300 -0.138 0.000 1.352 331 R HN 0.059 nan 8.270 nan 0.000 0.493 332 L N 2.188 123.437 121.223 0.044 0.000 2.259 332 L HA 0.285 4.607 4.340 -0.030 0.000 0.288 332 L C -0.428 176.494 176.870 0.087 0.000 1.051 332 L CA 0.516 55.401 54.840 0.075 0.000 0.824 332 L CB 1.143 43.280 42.059 0.130 0.000 1.206 332 L HN 0.340 nan 8.230 nan 0.000 0.429 333 M N 6.753 126.403 119.600 0.082 0.000 3.436 333 M HA 0.264 4.727 4.480 -0.030 0.000 0.240 333 M C -1.064 175.288 176.300 0.088 0.000 1.469 333 M CA 0.365 55.729 55.300 0.107 0.000 1.622 333 M CB -0.378 32.312 32.600 0.150 0.000 1.098 333 M HN 0.373 nan 8.290 nan 0.000 0.568 334 L N -0.483 120.783 121.223 0.071 0.000 2.401 334 L HA 0.407 4.729 4.340 -0.030 0.000 0.266 334 L C 1.206 178.115 176.870 0.064 0.000 0.991 334 L CA -0.561 54.308 54.840 0.049 0.000 0.818 334 L CB 2.180 44.248 42.059 0.015 0.000 1.321 334 L HN 0.245 nan 8.230 nan 0.000 0.413 335 T N 1.177 115.771 114.554 0.067 0.000 2.652 335 T HA -0.083 4.249 4.350 -0.030 0.000 0.267 335 T C -1.095 173.635 174.700 0.050 0.000 1.039 335 T CA 1.834 63.973 62.100 0.066 0.000 1.153 335 T CB -0.552 68.357 68.868 0.068 0.000 0.863 335 T HN 0.482 nan 8.240 nan 0.000 0.428 336 P HA 0.048 nan 4.420 nan 0.000 0.221 336 P C 1.545 178.853 177.300 0.014 0.000 1.150 336 P CA 0.429 63.543 63.100 0.024 0.000 0.800 336 P CB -0.154 31.556 31.700 0.017 0.000 0.787 337 V N 0.520 120.444 119.914 0.017 0.000 2.307 337 V HA -0.241 3.861 4.120 -0.030 0.000 0.245 337 V C 2.519 178.632 176.094 0.031 0.000 1.045 337 V CA 2.258 64.562 62.300 0.007 0.000 1.024 337 V CB -1.733 30.113 31.823 0.039 0.000 0.651 337 V HN 0.097 nan 8.190 nan 0.000 0.449 338 A N -0.103 122.752 122.820 0.058 0.000 1.908 338 A HA -0.213 4.089 4.320 -0.030 0.000 0.218 338 A C 2.191 179.810 177.584 0.058 0.000 1.181 338 A CA 2.101 54.180 52.037 0.070 0.000 0.627 338 A CB -0.594 18.453 19.000 0.078 0.000 0.818 338 A HN 0.521 nan 8.150 nan 0.000 0.445 339 I N -0.244 120.354 120.570 0.047 0.000 2.179 339 I HA -0.259 3.894 4.170 -0.030 0.000 0.242 339 I C 2.554 178.695 176.117 0.039 0.000 1.088 339 I CA 1.496 62.823 61.300 0.045 0.000 1.357 339 I CB -0.439 37.583 38.000 0.037 0.000 1.051 339 I HN 0.479 nan 8.210 nan 0.000 0.409 340 N N 1.055 119.766 118.700 0.018 0.000 2.166 340 N HA -0.213 4.510 4.740 -0.030 0.000 0.186 340 N C 1.720 177.232 175.510 0.003 0.000 1.019 340 N CA 1.506 54.557 53.050 0.000 0.000 0.856 340 N CB 0.061 38.525 38.487 -0.038 0.000 0.993 340 N HN 0.431 nan 8.380 nan 0.000 0.426 341 E N -0.350 119.856 120.200 0.010 0.000 2.077 341 E HA -0.117 4.215 4.350 -0.030 0.000 0.193 341 E C 1.982 178.611 176.600 0.048 0.000 0.989 341 E CA 1.058 57.478 56.400 0.033 0.000 0.800 341 E CB -0.323 29.420 29.700 0.071 0.000 0.746 341 E HN 0.451 nan 8.360 nan 0.000 0.452 342 G N 1.187 110.022 108.800 0.059 0.000 2.418 342 G HA2 -0.268 3.674 3.960 -0.030 0.000 0.217 342 G HA3 -0.268 3.674 3.960 -0.030 0.000 0.217 342 G C 1.690 176.634 174.900 0.074 0.000 1.158 342 G CA 0.904 46.046 45.100 0.069 0.000 0.771 342 G HN 0.352 nan 8.290 nan 0.000 0.545 343 A N 1.050 123.917 122.820 0.077 0.000 1.898 343 A HA 0.324 4.626 4.320 -0.030 0.000 0.216 343 A C 2.797 180.429 177.584 0.081 0.000 1.181 343 A CA 2.172 54.266 52.037 0.095 0.000 0.620 343 A CB -0.713 18.340 19.000 0.089 0.000 0.819 343 A HN 0.750 nan 8.150 nan 0.000 0.442 344 A N -0.350 122.502 122.820 0.054 0.000 1.898 344 A HA -0.011 4.291 4.320 -0.030 0.000 0.216 344 A C 2.137 179.741 177.584 0.034 0.000 1.181 344 A CA 1.408 53.475 52.037 0.051 0.000 0.620 344 A CB -0.559 18.464 19.000 0.037 0.000 0.819 344 A HN 0.500 nan 8.150 nan 0.000 0.442 345 L N 0.157 121.384 121.223 0.007 0.000 2.042 345 L HA -0.135 4.187 4.340 -0.030 0.000 0.210 345 L C 2.369 179.140 176.870 -0.166 0.000 1.076 345 L CA 2.035 56.824 54.840 -0.085 0.000 0.749 345 L CB -0.623 41.381 42.059 -0.092 0.000 0.893 345 L HN 0.269 nan 8.230 nan 0.000 0.432 346 V N 0.174 120.056 119.914 -0.053 0.000 2.379 346 V HA -0.231 3.871 4.120 -0.030 0.000 0.245 346 V C 2.300 178.329 176.094 -0.108 0.000 1.044 346 V CA 1.721 64.017 62.300 -0.006 0.000 1.036 346 V CB -0.510 31.412 31.823 0.164 0.000 0.664 346 V HN 0.414 nan 8.190 nan 0.000 0.453 347 D N 0.006 120.402 120.400 -0.005 0.000 2.123 347 D HA -0.154 4.469 4.640 -0.030 0.000 0.196 347 D C 2.236 178.460 176.300 -0.126 0.000 0.992 347 D CA 1.970 55.966 54.000 -0.007 0.000 0.833 347 D CB -0.379 40.485 40.800 0.107 0.000 0.954 347 D HN 0.400 nan 8.370 nan 0.000 0.455 348 T N 0.594 115.073 114.554 -0.125 0.000 2.674 348 T HA -0.084 4.248 4.350 -0.030 0.000 0.265 348 T C 2.293 176.813 174.700 -0.300 0.000 1.039 348 T CA 0.905 62.908 62.100 -0.161 0.000 1.150 348 T CB -0.394 68.410 68.868 -0.106 0.000 0.864 348 T HN -0.033 nan 8.240 nan 0.000 0.427 349 V N 0.233 119.860 119.914 -0.478 0.000 2.379 349 V HA -0.033 4.070 4.120 -0.030 0.000 0.245 349 V C 1.892 177.469 176.094 -0.862 0.000 1.044 349 V CA 1.607 63.441 62.300 -0.776 0.000 1.036 349 V CB -0.528 30.549 31.823 -1.244 0.000 0.664 349 V HN 0.409 nan 8.190 nan 0.000 0.453 350 F N 0.030 119.672 119.950 -0.513 0.000 2.717 350 F HA 0.362 4.871 4.527 -0.030 0.000 0.297 350 F C 2.085 177.443 175.800 -0.738 0.000 1.113 350 F CA 0.597 58.227 58.000 -0.617 0.000 1.319 350 F CB -0.359 38.208 39.000 -0.721 0.000 1.097 350 F HN 0.142 nan 8.300 nan 0.000 0.595 351 G N -1.057 107.406 108.800 -0.561 0.000 2.986 351 G HA2 -0.044 3.898 3.960 -0.030 0.000 0.213 351 G HA3 -0.044 3.898 3.960 -0.030 0.000 0.213 351 G C 0.581 175.445 174.900 -0.061 0.000 1.156 351 G CA -0.017 44.974 45.100 -0.181 0.000 0.763 351 G HN 0.200 nan 8.290 nan 0.000 0.547 352 N N 0.171 118.794 118.700 -0.128 0.000 2.696 352 N HA -0.153 4.569 4.740 -0.030 0.000 0.249 352 N C -0.129 175.348 175.510 -0.055 0.000 1.090 352 N CA 1.543 54.537 53.050 -0.093 0.000 0.716 352 N CB -0.974 37.478 38.487 -0.059 0.000 1.020 352 N HN 0.745 nan 8.380 nan 0.000 0.548 353 K N -0.810 119.566 120.400 -0.041 0.000 2.579 353 K HA 0.496 4.798 4.320 -0.030 0.000 0.225 353 K C -3.045 173.552 176.600 -0.005 0.000 0.992 353 K CA -1.670 54.611 56.287 -0.010 0.000 1.018 353 K CB 1.477 33.994 32.500 0.029 0.000 1.249 353 K HN -0.231 nan 8.250 nan 0.000 0.489 354 P HA -0.009 nan 4.420 nan 0.000 0.262 354 P C -0.754 176.643 177.300 0.162 0.000 1.182 354 P CA -0.150 62.940 63.100 -0.017 0.000 0.761 354 P CB 0.510 32.081 31.700 -0.216 0.000 0.795 355 R N 2.823 123.476 120.500 0.255 0.000 2.673 355 R HA 0.402 4.725 4.340 -0.030 0.000 0.281 355 R C -0.584 175.845 176.300 0.215 0.000 0.991 355 R CA -0.739 55.491 56.100 0.216 0.000 0.896 355 R CB 2.208 32.575 30.300 0.111 0.000 1.201 355 R HN 0.568 nan 8.270 nan 0.000 0.457 356 K N 0.498 120.917 120.400 0.033 0.000 2.435 356 K HA 0.473 4.775 4.320 -0.030 0.000 0.251 356 K C -0.864 175.657 176.600 -0.133 0.000 0.954 356 K CA -0.790 55.390 56.287 -0.177 0.000 0.820 356 K CB 1.895 34.018 32.500 -0.628 0.000 1.292 356 K HN 0.234 nan 8.250 nan 0.000 0.436 357 T N 1.628 116.090 114.554 -0.153 0.000 2.832 357 T HA 0.019 4.352 4.350 -0.030 0.000 0.296 357 T C -0.676 173.853 174.700 -0.285 0.000 0.968 357 T CA -0.005 61.955 62.100 -0.234 0.000 1.107 357 T CB 0.600 69.263 68.868 -0.342 0.000 0.916 357 T HN 0.534 nan 8.240 nan 0.000 0.517 358 D N 1.352 121.615 120.400 -0.227 0.000 2.339 358 D HA 0.119 4.741 4.640 -0.030 0.000 0.241 358 D C 0.461 176.634 176.300 -0.210 0.000 1.183 358 D CA -0.302 53.611 54.000 -0.145 0.000 0.859 358 D CB 0.576 41.333 40.800 -0.073 0.000 1.067 358 D HN 0.552 nan 8.370 nan 0.000 0.484 359 H N 0.896 119.948 119.070 -0.031 0.000 2.539 359 H HA 0.131 4.670 4.556 -0.030 0.000 0.267 359 H C 0.580 175.897 175.328 -0.019 0.000 0.982 359 H CA 0.327 56.361 56.048 -0.023 0.000 1.146 359 H CB 0.336 30.083 29.762 -0.025 0.000 1.382 359 H HN 0.329 nan 8.280 nan 0.000 0.577 360 T N -1.413 113.181 114.554 0.067 0.000 2.922 360 T HA 0.318 4.650 4.350 -0.030 0.000 0.285 360 T C 0.523 175.233 174.700 0.017 0.000 1.005 360 T CA -1.012 61.113 62.100 0.043 0.000 1.061 360 T CB 1.412 70.305 68.868 0.042 0.000 1.007 360 T HN 0.312 nan 8.240 nan 0.000 0.502 361 R N -0.704 119.805 120.500 0.015 0.000 3.516 361 R HA -0.097 4.225 4.340 -0.030 0.000 0.271 361 R C -0.390 175.905 176.300 -0.008 0.000 1.098 361 R CA 0.526 56.627 56.100 0.002 0.000 0.732 361 R CB -2.774 27.529 30.300 0.005 0.000 1.152 361 R HN 0.550 nan 8.270 nan 0.000 0.455 362 V N 0.871 120.779 119.914 -0.010 0.000 2.432 362 V HA 0.512 4.614 4.120 -0.030 0.000 0.271 362 V C 1.170 177.252 176.094 -0.019 0.000 1.046 362 V CA -0.111 62.179 62.300 -0.017 0.000 0.945 362 V CB 1.363 33.178 31.823 -0.014 0.000 0.992 362 V HN 0.429 nan 8.190 nan 0.000 0.471 363 A N 5.079 127.888 122.820 -0.018 0.000 2.425 363 A HA 0.711 5.013 4.320 -0.030 0.000 0.249 363 A C 0.459 178.030 177.584 -0.022 0.000 1.084 363 A CA 0.279 52.305 52.037 -0.019 0.000 0.781 363 A CB 0.395 19.389 19.000 -0.011 0.000 1.019 363 A HN 1.216 nan 8.150 nan 0.000 0.490 364 S N 0.055 115.738 115.700 -0.028 0.000 2.625 364 S HA 0.864 5.316 4.470 -0.030 0.000 0.271 364 S C -0.647 173.910 174.600 -0.071 0.000 1.161 364 S CA -0.146 58.027 58.200 -0.045 0.000 0.820 364 S CB 1.361 64.527 63.200 -0.055 0.000 1.137 364 S HN 2.265 nan 8.310 nan 0.000 0.470 365 A N 0.421 123.152 122.820 -0.150 0.000 2.469 365 A HA 0.847 5.149 4.320 -0.030 0.000 0.299 365 A C -1.285 176.086 177.584 -0.354 0.000 1.098 365 A CA -0.842 51.000 52.037 -0.325 0.000 0.737 365 A CB 1.764 20.385 19.000 -0.632 0.000 1.312 365 A HN 1.255 nan 8.150 nan 0.000 0.414 366 V N 1.190 120.865 119.914 -0.398 0.000 2.409 366 V HA 0.339 4.441 4.120 -0.030 0.000 0.291 366 V C -0.868 174.995 176.094 -0.386 0.000 1.020 366 V CA -0.084 62.040 62.300 -0.293 0.000 0.848 366 V CB 1.016 32.672 31.823 -0.278 0.000 0.990 366 V HN 0.753 nan 8.190 nan 0.000 0.430 367 F N 3.064 123.010 119.950 -0.007 0.000 2.913 367 F HA 0.189 4.699 4.527 -0.028 0.000 0.306 367 F C 1.572 177.340 175.800 -0.054 0.000 1.205 367 F CA -0.262 57.718 58.000 -0.032 0.000 1.359 367 F CB -0.265 38.717 39.000 -0.029 0.000 1.260 367 F HN 0.576 nan 8.300 nan 0.000 0.545 368 S N -0.195 115.509 115.700 0.006 0.000 2.626 368 S HA 0.498 4.950 4.470 -0.030 0.000 0.257 368 S C -0.158 174.434 174.600 -0.014 0.000 1.288 368 S CA -0.580 57.607 58.200 -0.022 0.000 0.980 368 S CB 1.200 64.351 63.200 -0.081 0.000 0.975 368 S HN 0.250 nan 8.310 nan 0.000 0.577 369 I N 1.909 122.465 120.570 -0.022 0.000 2.420 369 I HA 0.365 4.517 4.170 -0.030 0.000 0.282 369 I C -2.492 173.614 176.117 -0.018 0.000 1.019 369 I CA -2.148 59.140 61.300 -0.020 0.000 1.130 369 I CB 1.729 39.717 38.000 -0.019 0.000 1.262 369 I HN 0.476 nan 8.210 nan 0.000 0.454 370 P HA 0.345 nan 4.420 nan 0.000 0.276 370 P C -2.609 174.646 177.300 -0.076 0.000 1.252 370 P CA -1.534 61.539 63.100 -0.045 0.000 0.802 370 P CB 0.060 31.728 31.700 -0.053 0.000 1.035 371 P HA 0.290 nan 4.420 nan 0.000 0.279 371 P C -0.623 176.557 177.300 -0.201 0.000 1.252 371 P CA -0.017 63.000 63.100 -0.138 0.000 0.811 371 P CB 0.816 32.451 31.700 -0.108 0.000 1.035 372 I N 0.533 120.950 120.570 -0.256 0.000 2.412 372 I HA 0.545 4.697 4.170 -0.030 0.000 0.296 372 I C 0.818 176.811 176.117 -0.208 0.000 0.987 372 I CA -0.389 60.773 61.300 -0.229 0.000 1.180 372 I CB 1.829 39.673 38.000 -0.260 0.000 1.340 372 I HN 0.356 nan 8.210 nan 0.000 0.455 373 G N 2.622 111.345 108.800 -0.128 0.000 2.609 373 G HA2 0.589 4.531 3.960 -0.030 0.000 0.308 373 G HA3 0.589 4.531 3.960 -0.030 0.000 0.308 373 G C -1.125 173.770 174.900 -0.007 0.000 1.369 373 G CA -0.326 44.726 45.100 -0.080 0.000 0.958 373 G HN 0.477 nan 8.290 nan 0.000 0.499 374 T N -0.291 114.277 114.554 0.023 0.000 2.916 374 T HA 0.564 4.896 4.350 -0.030 0.000 0.305 374 T C -1.385 173.303 174.700 -0.021 0.000 1.119 374 T CA -0.510 61.620 62.100 0.050 0.000 1.008 374 T CB 1.526 70.538 68.868 0.241 0.000 1.129 374 T HN 1.007 nan 8.240 nan 0.000 0.480 375 C N 3.664 122.900 119.300 -0.107 0.000 2.642 375 C HA 0.874 5.316 4.460 -0.030 0.000 0.344 375 C C 0.778 175.694 174.990 -0.123 0.000 1.110 375 C CA 1.127 60.092 59.018 -0.088 0.000 1.298 375 C CB -0.038 27.662 27.740 -0.066 0.000 1.827 375 C HN 1.680 nan 8.230 nan 0.000 0.467 376 G N 4.538 113.311 108.800 -0.045 0.000 2.568 376 G HA2 -0.098 3.845 3.960 -0.030 0.000 0.222 376 G HA3 -0.098 3.845 3.960 -0.030 0.000 0.222 376 G C -0.949 173.987 174.900 0.061 0.000 1.321 376 G CA -0.220 44.873 45.100 -0.012 0.000 0.893 376 G HN 1.114 nan 8.290 nan 0.000 0.569 377 L N 1.114 122.391 121.223 0.090 0.000 2.350 377 L HA 0.576 4.898 4.340 -0.030 0.000 0.275 377 L C 1.451 178.465 176.870 0.239 0.000 1.099 377 L CA -0.760 54.158 54.840 0.130 0.000 0.808 377 L CB 1.032 43.159 42.059 0.113 0.000 1.149 377 L HN 0.734 nan 8.230 nan 0.000 0.442 378 I N -0.849 119.780 120.570 0.099 0.000 2.823 378 I HA 0.118 4.270 4.170 -0.030 0.000 0.290 378 I C 1.355 177.460 176.117 -0.021 0.000 1.091 378 I CA -0.510 60.756 61.300 -0.057 0.000 1.365 378 I CB 0.793 38.682 38.000 -0.185 0.000 1.427 378 I HN 0.839 nan 8.210 nan 0.000 0.583 379 E N 2.574 122.748 120.200 -0.045 0.000 2.110 379 E HA -0.242 4.091 4.350 -0.030 0.000 0.193 379 E C 1.315 177.738 176.600 -0.295 0.000 0.988 379 E CA 1.643 57.989 56.400 -0.090 0.000 0.804 379 E CB -0.268 29.459 29.700 0.045 0.000 0.745 379 E HN 0.849 nan 8.360 nan 0.000 0.458 380 E N 1.099 121.162 120.200 -0.229 0.000 2.153 380 E HA -0.113 4.219 4.350 -0.030 0.000 0.194 380 E C 2.175 178.683 176.600 -0.153 0.000 0.988 380 E CA 1.220 57.477 56.400 -0.238 0.000 0.811 380 E CB -0.066 29.569 29.700 -0.107 0.000 0.746 380 E HN 0.121 nan 8.360 nan 0.000 0.466 381 V N 0.874 120.735 119.914 -0.088 0.000 2.379 381 V HA -0.170 3.932 4.120 -0.030 0.000 0.245 381 V C 2.207 178.303 176.094 0.003 0.000 1.044 381 V CA 1.629 63.908 62.300 -0.036 0.000 1.036 381 V CB -0.657 31.157 31.823 -0.014 0.000 0.664 381 V HN 0.361 nan 8.190 nan 0.000 0.453 382 A N 0.184 123.024 122.820 0.033 0.000 1.933 382 A HA -0.085 4.217 4.320 -0.030 0.000 0.218 382 A C 2.324 180.001 177.584 0.155 0.000 1.175 382 A CA 1.833 53.972 52.037 0.171 0.000 0.628 382 A CB -0.670 18.415 19.000 0.142 0.000 0.814 382 A HN 0.571 nan 8.150 nan 0.000 0.444 383 A N -1.212 121.580 122.820 -0.046 0.000 2.172 383 A HA -0.018 4.284 4.320 -0.030 0.000 0.216 383 A C 1.943 179.533 177.584 0.010 0.000 1.154 383 A CA 1.893 53.897 52.037 -0.056 0.000 0.701 383 A CB -0.212 18.563 19.000 -0.374 0.000 0.789 383 A HN 0.383 nan 8.150 nan 0.000 0.465 384 K N -0.656 119.738 120.400 -0.009 0.000 2.242 384 K HA 0.101 4.403 4.320 -0.030 0.000 0.200 384 K C 1.821 178.388 176.600 -0.056 0.000 1.050 384 K CA 1.124 57.399 56.287 -0.021 0.000 0.981 384 K CB 0.050 32.530 32.500 -0.033 0.000 0.795 384 K HN 0.605 nan 8.250 nan 0.000 0.477 385 E N -1.042 119.100 120.200 -0.096 0.000 2.250 385 E HA 0.048 4.380 4.350 -0.030 0.000 0.192 385 E C -0.645 175.630 176.600 -0.542 0.000 0.986 385 E CA 0.356 56.545 56.400 -0.352 0.000 0.849 385 E CB 0.368 29.768 29.700 -0.499 0.000 0.797 385 E HN 0.037 nan 8.360 nan 0.000 0.482 386 F N -0.129 119.838 119.950 0.029 0.000 2.546 386 F HA 0.263 4.772 4.527 -0.030 0.000 0.320 386 F C 1.102 176.941 175.800 0.066 0.000 1.076 386 F CA -0.838 57.191 58.000 0.049 0.000 0.928 386 F CB 1.674 40.711 39.000 0.062 0.000 1.189 386 F HN -0.177 nan 8.300 nan 0.000 0.465 387 E N 1.406 121.762 120.200 0.260 0.000 2.072 387 E HA -0.066 4.266 4.350 -0.030 0.000 0.190 387 E C -0.331 176.387 176.600 0.197 0.000 0.982 387 E CA 0.928 57.435 56.400 0.177 0.000 0.803 387 E CB 0.305 30.087 29.700 0.136 0.000 0.755 387 E HN 0.563 nan 8.360 nan 0.000 0.453 388 K N 0.960 121.497 120.400 0.228 0.000 2.502 388 K HA 0.382 4.684 4.320 -0.030 0.000 0.254 388 K C -0.868 175.895 176.600 0.272 0.000 0.947 388 K CA -0.735 55.697 56.287 0.241 0.000 0.834 388 K CB 2.365 34.997 32.500 0.220 0.000 1.112 388 K HN -0.030 nan 8.250 nan 0.000 0.427 389 V N -0.148 119.938 119.914 0.286 0.000 2.628 389 V HA 0.886 4.989 4.120 -0.030 0.000 0.306 389 V C -0.690 175.528 176.094 0.207 0.000 1.045 389 V CA -0.490 61.951 62.300 0.234 0.000 0.905 389 V CB 1.378 33.318 31.823 0.195 0.000 0.997 389 V HN 0.940 nan 8.190 nan 0.000 0.436 390 A N 4.646 127.516 122.820 0.083 0.000 2.324 390 A HA 0.876 5.178 4.320 -0.030 0.000 0.330 390 A C -0.638 176.759 177.584 -0.311 0.000 1.165 390 A CA -0.677 51.198 52.037 -0.270 0.000 0.813 390 A CB 1.743 20.543 19.000 -0.334 0.000 1.197 390 A HN 1.428 nan 8.150 nan 0.000 0.484 391 V N 2.515 122.031 119.914 -0.664 0.000 2.409 391 V HA 0.330 4.432 4.120 -0.030 0.000 0.291 391 V C -1.405 174.265 176.094 -0.708 0.000 1.020 391 V CA -0.355 61.595 62.300 -0.582 0.000 0.848 391 V CB 0.779 32.108 31.823 -0.823 0.000 0.990 391 V HN 0.737 nan 8.190 nan 0.000 0.430 392 Y N 4.816 124.962 120.300 -0.258 0.000 2.335 392 Y HA 0.681 5.214 4.550 -0.030 0.000 0.339 392 Y C 0.207 176.049 175.900 -0.097 0.000 0.987 392 Y CA -0.505 57.494 58.100 -0.168 0.000 1.140 392 Y CB 1.527 39.927 38.460 -0.100 0.000 1.173 392 Y HN 0.542 nan 8.280 nan 0.000 0.486 393 M N 3.123 122.753 119.600 0.050 0.000 2.327 393 M HA 0.553 5.016 4.480 -0.030 0.000 0.298 393 M C -1.306 175.074 176.300 0.132 0.000 1.065 393 M CA -0.369 54.986 55.300 0.092 0.000 0.916 393 M CB 1.700 34.359 32.600 0.098 0.000 1.630 393 M HN 0.594 nan 8.290 nan 0.000 0.442 394 S N 2.471 118.276 115.700 0.174 0.000 2.594 394 S HA 0.666 5.118 4.470 -0.030 0.000 0.296 394 S C -1.551 173.219 174.600 0.284 0.000 1.124 394 S CA -0.426 57.920 58.200 0.244 0.000 1.011 394 S CB 1.640 65.013 63.200 0.290 0.000 1.016 394 S HN 0.717 nan 8.310 nan 0.000 0.485 395 S N 4.877 120.771 115.700 0.322 0.000 2.737 395 S HA 0.766 5.219 4.470 -0.030 0.000 0.269 395 S C -1.264 173.563 174.600 0.379 0.000 1.150 395 S CA -0.641 57.720 58.200 0.269 0.000 1.077 395 S CB -0.106 63.190 63.200 0.161 0.000 1.075 395 S HN 0.867 nan 8.310 nan 0.000 0.476 396 F N 0.213 120.242 119.950 0.130 0.000 2.693 396 F HA 0.606 5.116 4.527 -0.029 0.000 0.309 396 F C -0.603 175.273 175.800 0.127 0.000 1.129 396 F CA -0.941 57.122 58.000 0.106 0.000 0.948 396 F CB 0.601 39.651 39.000 0.084 0.000 1.315 396 F HN 0.179 nan 8.300 nan 0.000 0.447 397 T N 3.805 118.446 114.554 0.144 0.000 2.769 397 T HA 0.342 4.674 4.350 -0.030 0.000 0.293 397 T C -2.481 172.265 174.700 0.077 0.000 0.931 397 T CA -0.536 61.601 62.100 0.063 0.000 1.139 397 T CB 0.204 69.134 68.868 0.103 0.000 0.881 397 T HN 0.339 nan 8.240 nan 0.000 0.532 398 P HA 0.097 nan 4.420 nan 0.000 0.269 398 P C 1.059 178.417 177.300 0.098 0.000 1.215 398 P CA -0.632 62.462 63.100 -0.010 0.000 0.780 398 P CB 0.498 32.141 31.700 -0.095 0.000 0.898 399 L N 3.789 125.085 121.223 0.122 0.000 2.021 399 L HA -0.237 4.085 4.340 -0.030 0.000 0.215 399 L C 2.112 179.020 176.870 0.064 0.000 1.074 399 L CA 2.250 57.148 54.840 0.096 0.000 0.760 399 L CB -1.332 40.778 42.059 0.086 0.000 0.889 399 L HN 0.491 nan 8.230 nan 0.000 0.433 400 M N -2.753 116.870 119.600 0.038 0.000 2.202 400 M HA -0.189 4.273 4.480 -0.030 0.000 0.262 400 M C 1.835 178.166 176.300 0.051 0.000 1.063 400 M CA 1.917 57.268 55.300 0.085 0.000 1.097 400 M CB -0.923 31.688 32.600 0.018 0.000 1.382 400 M HN 0.189 nan 8.290 nan 0.000 0.413 401 H N 0.617 119.737 119.070 0.083 0.000 2.548 401 H HA 0.168 4.706 4.556 -0.030 0.000 0.268 401 H C 1.320 176.643 175.328 -0.008 0.000 0.975 401 H CA 0.662 56.724 56.048 0.023 0.000 1.195 401 H CB -0.225 29.507 29.762 -0.051 0.000 1.397 401 H HN 0.553 nan 8.280 nan 0.000 0.572 402 N N 0.514 119.278 118.700 0.107 0.000 2.270 402 N HA -0.042 4.680 4.740 -0.030 0.000 0.181 402 N C 1.975 177.487 175.510 0.003 0.000 1.016 402 N CA 0.458 53.539 53.050 0.053 0.000 0.870 402 N CB 0.215 38.733 38.487 0.052 0.000 0.979 402 N HN 0.361 nan 8.380 nan 0.000 0.431 403 I N 0.631 121.175 120.570 -0.044 0.000 2.406 403 I HA -0.165 3.987 4.170 -0.030 0.000 0.249 403 I C 2.299 178.315 176.117 -0.168 0.000 1.122 403 I CA 0.660 61.843 61.300 -0.195 0.000 1.431 403 I CB -0.184 37.557 38.000 -0.431 0.000 1.087 403 I HN 0.099 nan 8.210 nan 0.000 0.424 404 S N 0.509 116.225 115.700 0.026 0.000 2.419 404 S HA -0.047 4.405 4.470 -0.030 0.000 0.233 404 S C 1.821 176.502 174.600 0.136 0.000 1.016 404 S CA 1.097 59.423 58.200 0.210 0.000 0.974 404 S CB -0.124 63.319 63.200 0.404 0.000 0.786 404 S HN 0.625 nan 8.310 nan 0.000 0.492 405 G N -0.118 108.731 108.800 0.082 0.000 2.195 405 G HA2 -0.197 3.745 3.960 -0.030 0.000 0.224 405 G HA3 -0.197 3.745 3.960 -0.030 0.000 0.224 405 G C 0.319 175.240 174.900 0.036 0.000 0.990 405 G CA 0.086 45.222 45.100 0.061 0.000 0.639 405 G HN 0.699 nan 8.290 nan 0.000 0.514 406 S N 1.038 116.714 115.700 -0.039 0.000 3.548 406 S HA 0.314 4.766 4.470 -0.030 0.000 0.195 406 S C 1.367 175.665 174.600 -0.504 0.000 1.432 406 S CA -0.142 57.814 58.200 -0.406 0.000 1.087 406 S CB 0.702 63.549 63.200 -0.589 0.000 1.337 406 S HN 0.497 nan 8.310 nan 0.000 0.505 407 K N 0.582 120.869 120.400 -0.189 0.000 2.362 407 K HA -0.112 4.190 4.320 -0.030 0.000 0.200 407 K C 1.317 177.880 176.600 -0.063 0.000 1.046 407 K CA 1.019 57.266 56.287 -0.066 0.000 0.952 407 K CB -0.198 32.324 32.500 0.035 0.000 0.753 407 K HN 0.792 nan 8.250 nan 0.000 0.466 408 Y N 0.001 120.295 120.300 -0.012 0.000 2.561 408 Y HA 0.088 4.621 4.550 -0.030 0.000 0.291 408 Y C 0.294 176.162 175.900 -0.053 0.000 1.141 408 Y CA -0.026 58.059 58.100 -0.025 0.000 1.303 408 Y CB -0.315 38.125 38.460 -0.032 0.000 1.015 408 Y HN -0.260 nan 8.280 nan 0.000 0.547 409 K N 2.844 122.977 120.400 -0.445 0.000 2.449 409 K HA 0.078 4.380 4.320 -0.030 0.000 0.237 409 K C -0.387 176.146 176.600 -0.112 0.000 1.265 409 K CA 0.076 56.165 56.287 -0.331 0.000 1.193 409 K CB -0.083 31.981 32.500 -0.726 0.000 1.515 409 K HN 0.301 nan 8.250 nan 0.000 0.259 410 K N 1.536 121.921 120.400 -0.026 0.000 2.416 410 K HA 0.025 4.327 4.320 -0.030 0.000 0.283 410 K C -0.203 176.392 176.600 -0.009 0.000 1.037 410 K CA -0.095 56.194 56.287 0.004 0.000 0.995 410 K CB 0.376 32.900 32.500 0.040 0.000 0.938 410 K HN 0.200 nan 8.250 nan 0.000 0.475 411 F N 3.640 123.483 119.950 -0.179 0.000 2.438 411 F HA 0.133 4.641 4.527 -0.031 0.000 0.356 411 F C -0.253 175.477 175.800 -0.116 0.000 1.099 411 F CA -0.496 57.403 58.000 -0.168 0.000 1.185 411 F CB 0.745 39.589 39.000 -0.259 0.000 1.115 411 F HN 0.094 nan 8.300 nan 0.000 0.526 412 V N 5.847 125.571 119.914 -0.318 0.000 2.417 412 V HA 0.735 4.837 4.120 -0.030 0.000 0.291 412 V C -0.335 175.711 176.094 -0.081 0.000 1.024 412 V CA -0.715 61.528 62.300 -0.095 0.000 0.861 412 V CB 1.191 32.961 31.823 -0.089 0.000 0.985 412 V HN 0.922 nan 8.190 nan 0.000 0.436 413 A N 5.320 128.220 122.820 0.134 0.000 2.343 413 A HA 0.852 5.154 4.320 -0.030 0.000 0.308 413 A C -0.563 177.094 177.584 0.122 0.000 1.092 413 A CA -0.731 51.400 52.037 0.156 0.000 0.751 413 A CB 1.111 20.275 19.000 0.273 0.000 1.203 413 A HN 0.770 nan 8.150 nan 0.000 0.452 414 K N 2.244 122.702 120.400 0.097 0.000 2.507 414 K HA 0.615 4.918 4.320 -0.030 0.000 0.251 414 K C -1.522 175.114 176.600 0.060 0.000 0.943 414 K CA -0.258 56.095 56.287 0.109 0.000 0.794 414 K CB 2.343 34.940 32.500 0.161 0.000 1.188 414 K HN 0.672 nan 8.250 nan 0.000 0.428 415 I N 2.974 123.569 120.570 0.041 0.000 2.406 415 I HA 0.309 4.461 4.170 -0.030 0.000 0.290 415 I C -0.544 175.620 176.117 0.078 0.000 0.999 415 I CA -1.244 60.035 61.300 -0.036 0.000 1.124 415 I CB 1.904 39.784 38.000 -0.200 0.000 1.289 415 I HN 0.160 nan 8.210 nan 0.000 0.441 416 V N 4.719 124.658 119.914 0.041 0.000 2.398 416 V HA 0.518 4.620 4.120 -0.030 0.000 0.286 416 V C 0.292 176.403 176.094 0.027 0.000 1.026 416 V CA -0.403 61.935 62.300 0.064 0.000 0.868 416 V CB 1.571 33.453 31.823 0.098 0.000 0.982 416 V HN 0.881 nan 8.190 nan 0.000 0.443 417 T N 0.559 115.152 114.554 0.065 0.000 2.924 417 T HA 0.433 4.766 4.350 -0.030 0.000 0.291 417 T C -0.291 174.388 174.700 -0.036 0.000 1.045 417 T CA -0.860 61.257 62.100 0.029 0.000 1.015 417 T CB 1.684 70.646 68.868 0.157 0.000 1.103 417 T HN 0.438 nan 8.240 nan 0.000 0.496 418 N N 0.623 119.215 118.700 -0.181 0.000 2.406 418 N HA 0.049 4.771 4.740 -0.030 0.000 0.265 418 N C 0.625 176.145 175.510 0.018 0.000 1.203 418 N CA 0.055 52.970 53.050 -0.226 0.000 0.945 418 N CB 0.253 38.474 38.487 -0.444 0.000 1.165 418 N HN 0.858 nan 8.380 nan 0.000 0.485 419 H N 2.002 121.095 119.070 0.037 0.000 2.521 419 H HA 0.091 4.629 4.556 -0.030 0.000 0.286 419 H C 1.289 176.671 175.328 0.089 0.000 1.034 419 H CA 1.369 57.485 56.048 0.113 0.000 1.278 419 H CB 0.512 30.393 29.762 0.198 0.000 1.386 419 H HN 0.503 nan 8.280 nan 0.000 0.567 420 S N -0.180 115.530 115.700 0.017 0.000 2.383 420 S HA -0.121 4.331 4.470 -0.030 0.000 0.227 420 S C 1.228 175.792 174.600 -0.060 0.000 1.026 420 S CA 1.450 59.636 58.200 -0.022 0.000 0.981 420 S CB 0.026 63.256 63.200 0.049 0.000 0.818 420 S HN 0.836 nan 8.310 nan 0.000 0.472 421 D N -1.843 118.528 120.400 -0.049 0.000 2.525 421 D HA 0.242 4.865 4.640 -0.030 0.000 0.231 421 D C 1.066 177.344 176.300 -0.037 0.000 1.216 421 D CA 0.708 54.684 54.000 -0.040 0.000 0.813 421 D CB -0.307 40.483 40.800 -0.017 0.000 1.108 421 D HN 0.346 nan 8.370 nan 0.000 0.524 422 G N 0.381 109.164 108.800 -0.027 0.000 2.179 422 G HA2 -0.278 3.664 3.960 -0.030 0.000 0.260 422 G HA3 -0.278 3.664 3.960 -0.030 0.000 0.260 422 G C 0.405 175.301 174.900 -0.008 0.000 0.977 422 G CA 0.413 45.522 45.100 0.015 0.000 0.641 422 G HN 0.429 nan 8.290 nan 0.000 0.533 423 T N 1.344 115.874 114.554 -0.040 0.000 2.867 423 T HA 0.368 4.700 4.350 -0.030 0.000 0.297 423 T C 0.912 175.573 174.700 -0.065 0.000 0.989 423 T CA 0.147 62.216 62.100 -0.052 0.000 1.159 423 T CB 1.672 70.498 68.868 -0.070 0.000 0.928 423 T HN 0.461 nan 8.240 nan 0.000 0.538 424 V N 6.305 126.199 119.914 -0.032 0.000 2.479 424 V HA 0.093 4.195 4.120 -0.030 0.000 0.281 424 V C 1.245 177.303 176.094 -0.060 0.000 1.031 424 V CA 0.222 62.492 62.300 -0.050 0.000 1.038 424 V CB 0.527 32.335 31.823 -0.026 0.000 0.981 424 V HN 0.822 nan 8.190 nan 0.000 0.478 425 L N 3.974 125.150 121.223 -0.078 0.000 2.425 425 L HA 0.487 4.809 4.340 -0.030 0.000 0.215 425 L C 1.059 177.910 176.870 -0.031 0.000 1.065 425 L CA 0.710 55.516 54.840 -0.057 0.000 0.842 425 L CB 0.179 42.188 42.059 -0.084 0.000 1.033 425 L HN 0.775 nan 8.230 nan 0.000 0.474 426 G N -0.443 108.316 108.800 -0.068 0.000 2.742 426 G HA2 0.559 4.502 3.960 -0.030 0.000 0.296 426 G HA3 0.559 4.502 3.960 -0.030 0.000 0.296 426 G C -1.905 172.772 174.900 -0.372 0.000 1.436 426 G CA -0.271 44.723 45.100 -0.177 0.000 0.928 426 G HN -0.271 nan 8.290 nan 0.000 0.520 427 V N 2.590 122.129 119.914 -0.625 0.000 2.638 427 V HA 0.612 4.714 4.120 -0.030 0.000 0.306 427 V C -1.101 174.570 176.094 -0.704 0.000 1.052 427 V CA -0.889 61.096 62.300 -0.526 0.000 0.885 427 V CB 1.888 33.539 31.823 -0.288 0.000 0.999 427 V HN 0.825 nan 8.190 nan 0.000 0.424 428 H N 5.378 124.435 119.070 -0.022 0.000 2.782 428 H HA 0.677 5.215 4.556 -0.030 0.000 0.347 428 H C -1.262 174.040 175.328 -0.044 0.000 1.038 428 H CA -0.520 55.520 56.048 -0.013 0.000 1.255 428 H CB 2.335 32.104 29.762 0.011 0.000 1.623 428 H HN 0.426 nan 8.280 nan 0.000 0.525 429 L N 3.282 124.510 121.223 0.009 0.000 2.401 429 L HA 0.438 4.760 4.340 -0.030 0.000 0.266 429 L C -0.952 175.754 176.870 -0.274 0.000 0.991 429 L CA -1.002 53.746 54.840 -0.154 0.000 0.818 429 L CB 2.737 44.733 42.059 -0.105 0.000 1.321 429 L HN 0.251 nan 8.230 nan 0.000 0.413 430 L N 2.187 123.100 121.223 -0.517 0.000 2.406 430 L HA 1.003 5.325 4.340 -0.030 0.000 0.272 430 L C -0.244 176.151 176.870 -0.792 0.000 0.980 430 L CA 0.311 54.864 54.840 -0.478 0.000 0.831 430 L CB 1.627 43.507 42.059 -0.299 0.000 1.253 430 L HN 0.748 nan 8.230 nan 0.000 0.406 431 G N 2.717 111.230 108.800 -0.479 0.000 2.347 431 G HA2 0.086 4.028 3.960 -0.030 0.000 0.321 431 G HA3 0.086 4.028 3.960 -0.030 0.000 0.321 431 G C -1.823 173.127 174.900 0.083 0.000 1.412 431 G CA -0.968 44.006 45.100 -0.210 0.000 0.990 431 G HN 0.556 nan 8.290 nan 0.000 0.637 432 D N 0.353 120.889 120.400 0.227 0.000 2.531 432 D HA 0.406 5.028 4.640 -0.030 0.000 0.239 432 D C 1.512 177.948 176.300 0.226 0.000 1.144 432 D CA 2.228 56.342 54.000 0.190 0.000 0.869 432 D CB 0.836 41.747 40.800 0.186 0.000 1.160 432 D HN 1.923 nan 8.370 nan 0.000 0.484 433 G N 1.794 110.683 108.800 0.149 0.000 2.217 433 G HA2 -0.356 3.586 3.960 -0.030 0.000 0.246 433 G HA3 -0.356 3.586 3.960 -0.030 0.000 0.246 433 G C 1.276 176.255 174.900 0.131 0.000 0.990 433 G CA 0.776 45.956 45.100 0.134 0.000 0.627 433 G HN 0.722 nan 8.290 nan 0.000 0.522 434 A N 1.472 124.363 122.820 0.119 0.000 1.903 434 A HA 0.048 4.350 4.320 -0.030 0.000 0.219 434 A C 0.612 178.195 177.584 -0.001 0.000 1.191 434 A CA 2.819 54.882 52.037 0.044 0.000 0.638 434 A CB -1.294 17.646 19.000 -0.100 0.000 0.823 434 A HN 0.489 nan 8.150 nan 0.000 0.451 435 P HA -0.110 nan 4.420 nan 0.000 0.218 435 P C 1.220 178.538 177.300 0.030 0.000 1.149 435 P CA 1.144 64.207 63.100 -0.062 0.000 0.817 435 P CB 0.006 31.639 31.700 -0.111 0.000 0.785 436 E N -0.665 119.574 120.200 0.065 0.000 2.112 436 E HA -0.036 4.297 4.350 -0.030 0.000 0.190 436 E C 2.102 178.735 176.600 0.055 0.000 0.979 436 E CA 0.797 57.237 56.400 0.065 0.000 0.814 436 E CB -0.587 29.153 29.700 0.067 0.000 0.762 436 E HN 0.339 nan 8.360 nan 0.000 0.460 437 I N 0.661 121.271 120.570 0.067 0.000 2.252 437 I HA -0.221 3.932 4.170 -0.030 0.000 0.245 437 I C 2.381 178.537 176.117 0.064 0.000 1.102 437 I CA 0.604 61.950 61.300 0.076 0.000 1.385 437 I CB -0.112 37.959 38.000 0.118 0.000 1.064 437 I HN 0.012 nan 8.210 nan 0.000 0.414 438 I N 0.746 121.344 120.570 0.046 0.000 2.756 438 I HA -0.251 3.901 4.170 -0.030 0.000 0.262 438 I C 2.367 178.500 176.117 0.025 0.000 1.225 438 I CA 1.146 62.464 61.300 0.029 0.000 1.472 438 I CB -0.272 37.727 38.000 -0.001 0.000 1.094 438 I HN 0.203 nan 8.210 nan 0.000 0.454 439 Q N 1.176 120.992 119.800 0.027 0.000 2.020 439 Q HA -0.160 4.162 4.340 -0.030 0.000 0.202 439 Q C 2.172 178.183 176.000 0.018 0.000 0.982 439 Q CA 2.529 58.344 55.803 0.021 0.000 0.838 439 Q CB -0.530 28.222 28.738 0.023 0.000 0.899 439 Q HN 0.508 nan 8.270 nan 0.000 0.423 440 A N -0.649 122.184 122.820 0.022 0.000 2.119 440 A HA 0.004 4.306 4.320 -0.030 0.000 0.217 440 A C 2.188 179.786 177.584 0.023 0.000 1.153 440 A CA 1.051 53.095 52.037 0.012 0.000 0.692 440 A CB -0.418 18.583 19.000 0.002 0.000 0.799 440 A HN 0.274 nan 8.150 nan 0.000 0.458 441 V N -0.007 119.941 119.914 0.057 0.000 2.407 441 V HA -0.199 3.903 4.120 -0.030 0.000 0.248 441 V C 2.822 178.955 176.094 0.064 0.000 1.055 441 V CA 1.847 64.211 62.300 0.106 0.000 1.049 441 V CB -1.371 30.520 31.823 0.114 0.000 0.662 441 V HN 0.592 nan 8.190 nan 0.000 0.455 442 G N 0.160 108.977 108.800 0.028 0.000 2.469 442 G HA2 -0.247 3.695 3.960 -0.030 0.000 0.219 442 G HA3 -0.247 3.695 3.960 -0.030 0.000 0.219 442 G C 1.641 176.545 174.900 0.008 0.000 1.150 442 G CA 1.454 46.560 45.100 0.011 0.000 0.763 442 G HN 0.420 nan 8.290 nan 0.000 0.561 443 V N 0.436 120.351 119.914 0.002 0.000 2.407 443 V HA -0.209 3.893 4.120 -0.030 0.000 0.248 443 V C 3.030 179.114 176.094 -0.016 0.000 1.055 443 V CA 1.689 63.983 62.300 -0.011 0.000 1.049 443 V CB -0.790 31.021 31.823 -0.019 0.000 0.662 443 V HN 0.511 nan 8.190 nan 0.000 0.455 444 C N -0.097 119.195 119.300 -0.013 0.000 2.425 444 C HA -0.098 4.344 4.460 -0.030 0.000 0.277 444 C C 2.597 177.597 174.990 0.016 0.000 1.280 444 C CA 0.745 59.746 59.018 -0.028 0.000 1.744 444 C CB -1.112 26.610 27.740 -0.030 0.000 1.989 444 C HN 0.514 nan 8.230 nan 0.000 0.491 445 L N 0.361 121.608 121.223 0.039 0.000 2.240 445 L HA -0.047 4.276 4.340 -0.030 0.000 0.211 445 L C 2.791 179.668 176.870 0.013 0.000 1.106 445 L CA 0.970 55.830 54.840 0.033 0.000 0.793 445 L CB -0.845 41.229 42.059 0.026 0.000 0.927 445 L HN 0.395 nan 8.230 nan 0.000 0.446 446 R N 1.128 121.630 120.500 0.004 0.000 2.148 446 R HA -0.105 4.217 4.340 -0.030 0.000 0.227 446 R C 1.856 178.152 176.300 -0.005 0.000 1.103 446 R CA 1.024 57.123 56.100 -0.002 0.000 0.983 446 R CB -0.005 30.290 30.300 -0.007 0.000 0.874 446 R HN 0.347 nan 8.270 nan 0.000 0.451 447 L N 1.242 122.457 121.223 -0.013 0.000 2.612 447 L HA 0.095 4.417 4.340 -0.030 0.000 0.230 447 L C -0.185 176.674 176.870 -0.018 0.000 1.140 447 L CA -0.058 54.769 54.840 -0.022 0.000 0.896 447 L CB -0.074 41.961 42.059 -0.041 0.000 1.065 447 L HN 0.257 nan 8.230 nan 0.000 0.447 448 N N 0.192 118.889 118.700 -0.005 0.000 2.740 448 N HA -0.164 4.559 4.740 -0.030 0.000 0.248 448 N C 0.324 175.832 175.510 -0.004 0.000 1.062 448 N CA 0.832 53.882 53.050 0.000 0.000 0.704 448 N CB -1.099 37.388 38.487 0.000 0.000 0.968 448 N HN 0.374 nan 8.380 nan 0.000 0.547 449 A N 0.293 123.116 122.820 0.004 0.000 2.531 449 A HA 0.200 4.502 4.320 -0.030 0.000 0.236 449 A C 0.835 178.446 177.584 0.045 0.000 1.062 449 A CA 0.506 52.546 52.037 0.006 0.000 0.760 449 A CB 0.545 19.555 19.000 0.016 0.000 0.995 449 A HN 0.300 nan 8.150 nan 0.000 0.501 450 K N 1.130 121.534 120.400 0.006 0.000 2.168 450 K HA 0.365 4.667 4.320 -0.030 0.000 0.239 450 K C 1.055 177.662 176.600 0.012 0.000 0.999 450 K CA -0.790 55.492 56.287 -0.008 0.000 0.900 450 K CB 1.081 33.549 32.500 -0.053 0.000 1.111 450 K HN 0.556 nan 8.250 nan 0.000 0.452 451 I N 1.523 122.055 120.570 -0.065 0.000 2.264 451 I HA -0.303 3.849 4.170 -0.030 0.000 0.248 451 I C 1.966 177.839 176.117 -0.408 0.000 1.111 451 I CA 1.913 63.109 61.300 -0.173 0.000 1.382 451 I CB -0.313 37.519 38.000 -0.279 0.000 1.060 451 I HN 0.743 nan 8.210 nan 0.000 0.418 452 S N -0.528 114.817 115.700 -0.592 0.000 2.423 452 S HA -0.161 4.291 4.470 -0.030 0.000 0.231 452 S C 1.726 175.924 174.600 -0.669 0.000 1.014 452 S CA 1.122 58.619 58.200 -1.173 0.000 0.965 452 S CB -0.734 62.137 63.200 -0.549 0.000 0.785 452 S HN 0.504 nan 8.310 nan 0.000 0.495 453 D N 0.851 121.050 120.400 -0.336 0.000 2.178 453 D HA 0.009 4.631 4.640 -0.030 0.000 0.201 453 D C 1.344 177.457 176.300 -0.312 0.000 0.980 453 D CA 0.893 54.729 54.000 -0.273 0.000 0.842 453 D CB -0.323 40.333 40.800 -0.240 0.000 0.948 453 D HN 0.462 nan 8.370 nan 0.000 0.472 454 F N 0.550 120.338 119.950 -0.270 0.000 2.094 454 F HA -0.144 4.365 4.527 -0.031 0.000 0.291 454 F C 2.335 178.073 175.800 -0.103 0.000 1.109 454 F CA 0.751 58.652 58.000 -0.165 0.000 1.221 454 F CB -0.938 37.977 39.000 -0.143 0.000 1.014 454 F HN 0.011 nan 8.300 nan 0.000 0.473 455 Y N -0.646 119.722 120.300 0.112 0.000 2.509 455 Y HA 0.030 4.562 4.550 -0.030 0.000 0.293 455 Y C 1.137 177.048 175.900 0.018 0.000 1.133 455 Y CA 0.634 58.760 58.100 0.044 0.000 1.283 455 Y CB -2.029 36.436 38.460 0.009 0.000 1.001 455 Y HN 0.126 nan 8.280 nan 0.000 0.555 456 N N -0.414 118.320 118.700 0.057 0.000 2.336 456 N HA 0.029 4.751 4.740 -0.030 0.000 0.189 456 N C -0.332 175.179 175.510 0.002 0.000 1.113 456 N CA 0.191 53.276 53.050 0.058 0.000 0.858 456 N CB 0.166 38.644 38.487 -0.014 0.000 0.970 456 N HN 0.144 nan 8.380 nan 0.000 0.471 457 T N 1.319 115.861 114.554 -0.021 0.000 2.817 457 T HA 0.287 4.619 4.350 -0.030 0.000 0.293 457 T C 0.472 175.178 174.700 0.010 0.000 0.964 457 T CA -0.314 61.766 62.100 -0.034 0.000 1.085 457 T CB 1.299 70.112 68.868 -0.091 0.000 0.921 457 T HN 0.017 nan 8.240 nan 0.000 0.502 458 I N 2.790 123.362 120.570 0.003 0.000 2.556 458 I HA 0.236 4.389 4.170 -0.030 0.000 0.284 458 I C 1.448 177.577 176.117 0.021 0.000 1.114 458 I CA -0.190 61.119 61.300 0.014 0.000 1.418 458 I CB 0.445 38.449 38.000 0.007 0.000 1.394 458 I HN 0.658 nan 8.210 nan 0.000 0.552 459 G N 5.524 114.344 108.800 0.034 0.000 2.594 459 G HA2 0.376 4.319 3.960 -0.030 0.000 0.243 459 G HA3 0.376 4.319 3.960 -0.030 0.000 0.243 459 G C -0.357 174.578 174.900 0.057 0.000 1.229 459 G CA -0.436 44.695 45.100 0.051 0.000 0.843 459 G HN 0.411 nan 8.290 nan 0.000 0.578 460 V N 1.791 121.743 119.914 0.063 0.000 2.383 460 V HA 0.321 4.424 4.120 -0.030 0.000 0.275 460 V C -0.202 175.956 176.094 0.107 0.000 1.036 460 V CA -0.582 61.757 62.300 0.064 0.000 0.889 460 V CB 0.860 32.701 31.823 0.031 0.000 0.985 460 V HN 0.856 nan 8.190 nan 0.000 0.459 461 H N 5.679 124.748 119.070 -0.001 0.000 2.538 461 H HA 0.749 5.288 4.556 -0.028 0.000 0.353 461 H C -2.589 172.737 175.328 -0.002 0.000 1.109 461 H CA -1.776 54.272 56.048 -0.000 0.000 1.192 461 H CB 2.105 31.870 29.762 0.005 0.000 1.555 461 H HN 0.556 nan 8.280 nan 0.000 0.518 462 P HA 0.334 nan 4.420 nan 0.000 0.296 462 P C -1.222 175.962 177.300 -0.193 0.000 1.306 462 P CA -0.639 62.116 63.100 -0.574 0.000 0.818 462 P CB 1.522 32.838 31.700 -0.640 0.000 0.969 463 T N -2.320 112.181 114.554 -0.087 0.000 2.841 463 T HA 0.366 4.698 4.350 -0.030 0.000 0.296 463 T C 0.769 175.387 174.700 -0.137 0.000 1.166 463 T CA -0.550 61.495 62.100 -0.092 0.000 1.007 463 T CB 1.228 70.065 68.868 -0.052 0.000 1.253 463 T HN -0.007 nan 8.240 nan 0.000 0.511 464 S N 0.058 115.601 115.700 -0.263 0.000 2.387 464 S HA 0.089 4.541 4.470 -0.030 0.000 0.226 464 S C 2.428 176.826 174.600 -0.335 0.000 1.026 464 S CA 0.923 58.791 58.200 -0.553 0.000 0.972 464 S CB -0.811 61.723 63.200 -1.110 0.000 0.814 464 S HN 0.900 nan 8.310 nan 0.000 0.477 465 A N 2.180 124.918 122.820 -0.137 0.000 1.978 465 A HA -0.199 4.103 4.320 -0.030 0.000 0.220 465 A C 1.942 179.552 177.584 0.043 0.000 1.170 465 A CA 1.736 53.775 52.037 0.003 0.000 0.636 465 A CB -0.660 18.361 19.000 0.034 0.000 0.810 465 A HN 0.773 nan 8.150 nan 0.000 0.448 466 E N -0.422 119.797 120.200 0.032 0.000 2.333 466 E HA -0.210 4.123 4.350 -0.030 0.000 0.198 466 E C 1.179 177.835 176.600 0.092 0.000 1.007 466 E CA 1.005 57.449 56.400 0.074 0.000 0.845 466 E CB -0.247 29.508 29.700 0.092 0.000 0.766 466 E HN 0.499 nan 8.360 nan 0.000 0.507 467 E N 1.278 121.528 120.200 0.083 0.000 2.160 467 E HA -0.154 4.178 4.350 -0.030 0.000 0.195 467 E C 2.174 178.848 176.600 0.123 0.000 0.991 467 E CA 0.835 57.309 56.400 0.124 0.000 0.810 467 E CB -0.254 29.536 29.700 0.150 0.000 0.742 467 E HN 0.470 nan 8.360 nan 0.000 0.466 468 L N -0.424 120.872 121.223 0.121 0.000 2.265 468 L HA -0.150 4.172 4.340 -0.030 0.000 0.215 468 L C 1.804 178.772 176.870 0.163 0.000 1.117 468 L CA 0.569 55.470 54.840 0.102 0.000 0.782 468 L CB -0.080 42.067 42.059 0.146 0.000 0.914 468 L HN 0.123 nan 8.230 nan 0.000 0.441 469 C N -1.536 117.872 119.300 0.179 0.000 2.884 469 C HA 0.176 4.619 4.460 -0.030 0.000 0.287 469 C C 1.865 176.950 174.990 0.159 0.000 1.310 469 C CA -0.179 58.955 59.018 0.193 0.000 1.725 469 C CB -0.577 27.251 27.740 0.148 0.000 2.060 469 C HN 0.332 nan 8.230 nan 0.000 0.618 470 S N 0.176 115.952 115.700 0.126 0.000 2.730 470 S HA 0.330 4.782 4.470 -0.030 0.000 0.244 470 S C 0.191 174.837 174.600 0.077 0.000 1.022 470 S CA -0.025 58.230 58.200 0.091 0.000 1.014 470 S CB 0.007 63.252 63.200 0.075 0.000 0.963 470 S HN 0.532 nan 8.310 nan 0.000 0.540 471 M N 1.539 121.194 119.600 0.093 0.000 2.072 471 M HA 0.428 4.890 4.480 -0.030 0.000 0.331 471 M C 0.684 177.029 176.300 0.074 0.000 1.004 471 M CA -0.163 55.196 55.300 0.098 0.000 0.952 471 M CB 1.529 34.202 32.600 0.122 0.000 1.511 471 M HN 0.007 nan 8.290 nan 0.000 0.422 472 R N 0.035 120.558 120.500 0.037 0.000 2.316 472 R HA 0.202 4.524 4.340 -0.030 0.000 0.201 472 R C -0.139 176.266 176.300 0.175 0.000 0.888 472 R CA 0.500 56.514 56.100 -0.144 0.000 1.041 472 R CB 0.953 30.995 30.300 -0.429 0.000 1.115 472 R HN 0.483 nan 8.270 nan 0.000 0.559 473 T N 2.835 117.526 114.554 0.227 0.000 2.786 473 T HA 0.346 4.678 4.350 -0.030 0.000 0.283 473 T C -2.654 172.006 174.700 -0.067 0.000 0.992 473 T CA -1.614 60.563 62.100 0.129 0.000 0.954 473 T CB 2.249 71.136 68.868 0.032 0.000 0.934 473 T HN -0.163 nan 8.240 nan 0.000 0.440 474 P HA 0.182 nan 4.420 nan 0.000 0.266 474 P C 0.445 177.373 177.300 -0.621 0.000 1.195 474 P CA 0.027 62.480 63.100 -1.078 0.000 0.768 474 P CB 0.567 31.448 31.700 -1.365 0.000 0.838 475 S N 1.340 116.698 115.700 -0.570 0.000 2.414 475 S HA 0.034 4.486 4.470 -0.030 0.000 0.227 475 S C 0.292 174.804 174.600 -0.147 0.000 1.022 475 S CA 0.975 59.027 58.200 -0.246 0.000 0.958 475 S CB -0.546 62.597 63.200 -0.095 0.000 0.797 475 S HN 0.693 nan 8.310 nan 0.000 0.493 476 Y N -2.695 117.308 120.300 -0.494 0.000 2.818 476 Y HA 0.670 5.202 4.550 -0.030 0.000 0.341 476 Y C -1.712 173.784 175.900 -0.673 0.000 1.283 476 Y CA -2.120 55.712 58.100 -0.448 0.000 1.075 476 Y CB 0.527 38.830 38.460 -0.261 0.000 1.370 476 Y HN -0.098 nan 8.280 nan 0.000 0.448 477 Y N -0.712 119.537 120.300 -0.085 0.000 2.609 477 Y HA 0.660 5.192 4.550 -0.029 0.000 0.342 477 Y C -1.517 174.259 175.900 -0.206 0.000 1.058 477 Y CA -1.479 56.532 58.100 -0.149 0.000 1.055 477 Y CB 2.125 40.496 38.460 -0.148 0.000 1.292 477 Y HN 0.565 nan 8.280 nan 0.000 0.476 478 Y N 0.645 121.079 120.300 0.223 0.000 2.328 478 Y HA 0.627 5.159 4.550 -0.030 0.000 0.336 478 Y C -0.733 175.254 175.900 0.145 0.000 0.960 478 Y CA -1.069 57.133 58.100 0.171 0.000 1.134 478 Y CB 1.653 40.201 38.460 0.146 0.000 1.166 478 Y HN 0.193 nan 8.280 nan 0.000 0.464 479 V N 3.975 124.019 119.914 0.216 0.000 2.448 479 V HA 0.256 4.359 4.120 -0.030 0.000 0.295 479 V C -0.122 176.054 176.094 0.137 0.000 1.025 479 V CA -1.799 60.588 62.300 0.145 0.000 0.859 479 V CB 1.483 33.344 31.823 0.064 0.000 0.988 479 V HN 0.793 nan 8.190 nan 0.000 0.431 480 K N 3.757 124.233 120.400 0.126 0.000 3.078 480 K HA -0.267 4.035 4.320 -0.030 0.000 0.261 480 K C 1.132 177.800 176.600 0.113 0.000 0.947 480 K CA 0.757 57.104 56.287 0.101 0.000 0.702 480 K CB -1.414 31.129 32.500 0.070 0.000 1.318 480 K HN 1.541 nan 8.250 nan 0.000 0.473 481 G N -0.073 108.823 108.800 0.160 0.000 2.199 481 G HA2 -0.360 3.582 3.960 -0.030 0.000 0.254 481 G HA3 -0.360 3.582 3.960 -0.030 0.000 0.254 481 G C -0.182 174.870 174.900 0.254 0.000 0.982 481 G CA 0.597 45.796 45.100 0.165 0.000 0.632 481 G HN 0.672 nan 8.290 nan 0.000 0.529 482 E N 0.198 120.543 120.200 0.241 0.000 2.195 482 E HA 0.693 5.026 4.350 -0.030 0.000 0.271 482 E C -0.072 176.603 176.600 0.125 0.000 0.923 482 E CA -1.155 55.364 56.400 0.198 0.000 0.790 482 E CB 1.693 31.451 29.700 0.098 0.000 1.155 482 E HN 0.190 nan 8.360 nan 0.000 0.402 483 K N 4.085 124.478 120.400 -0.012 0.000 2.298 483 K HA 0.296 4.598 4.320 -0.030 0.000 0.280 483 K C -0.608 175.895 176.600 -0.163 0.000 1.032 483 K CA -0.234 55.851 56.287 -0.337 0.000 0.958 483 K CB 0.527 32.793 32.500 -0.391 0.000 0.978 483 K HN 0.772 nan 8.250 nan 0.000 0.472 484 M N 1.231 120.754 119.600 -0.129 0.000 2.426 484 M HA 0.192 4.654 4.480 -0.030 0.000 0.289 484 M C 0.058 176.392 176.300 0.057 0.000 1.168 484 M CA -0.799 54.481 55.300 -0.034 0.000 0.933 484 M CB 1.786 34.381 32.600 -0.007 0.000 1.750 484 M HN 0.608 nan 8.290 nan 0.000 0.494 485 E N 1.714 121.937 120.200 0.040 0.000 2.110 485 E HA 0.019 4.351 4.350 -0.030 0.000 0.193 485 E C -0.278 176.432 176.600 0.184 0.000 0.988 485 E CA 1.286 57.738 56.400 0.088 0.000 0.804 485 E CB 0.534 30.252 29.700 0.029 0.000 0.745 485 E HN 0.612 nan 8.360 nan 0.000 0.458 486 K N 0.069 120.550 120.400 0.134 0.000 2.385 486 K HA 0.381 4.683 4.320 -0.030 0.000 0.248 486 K C -0.825 175.717 176.600 -0.097 0.000 0.955 486 K CA -0.754 55.588 56.287 0.091 0.000 0.816 486 K CB 2.070 34.589 32.500 0.032 0.000 1.250 486 K HN -0.051 nan 8.250 nan 0.000 0.434 487 L N 3.546 124.551 121.223 -0.363 0.000 2.456 487 L HA 0.186 4.508 4.340 -0.030 0.000 0.272 487 L C -1.728 175.036 176.870 -0.177 0.000 1.189 487 L CA -1.507 53.084 54.840 -0.415 0.000 0.846 487 L CB 0.060 41.792 42.059 -0.544 0.000 1.111 487 L HN 0.416 nan 8.230 nan 0.000 0.475 488 P HA 0.104 nan 4.420 nan 0.000 0.275 488 P C -1.214 176.053 177.300 -0.054 0.000 1.228 488 P CA -0.538 62.523 63.100 -0.066 0.000 0.786 488 P CB 0.597 32.270 31.700 -0.044 0.000 0.927 489 D N 0.863 121.242 120.400 -0.035 0.000 2.767 489 D HA 0.239 4.861 4.640 -0.030 0.000 0.231 489 D C 0.266 176.556 176.300 -0.016 0.000 1.105 489 D CA 0.302 54.287 54.000 -0.024 0.000 1.024 489 D CB -0.503 40.287 40.800 -0.017 0.000 1.123 489 D HN 0.351 nan 8.370 nan 0.000 0.470 490 S N 0.000 115.690 115.700 -0.017 0.000 2.498 490 S HA 0.000 4.452 4.470 -0.030 0.000 0.327 490 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 490 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 490 S HN 0.000 nan 8.310 nan 0.000 0.517