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 1b9c_1_B DATA FIRST_RESID 4 DATA SEQUENCE GEELFTGVVP ILVELDGDVN GHKFSVSGEG EGDATYGKLT LKFICTTGKL DATA SEQUENCE PVPWPTLVTT FXXXVQCFSR YPDHMKQHDF FKSAMPEGYV QERTISFKDD DATA SEQUENCE GNYKTRAEVK FEGDTLVNRI ELKGIDFKED GNILGHKLEY NYNSHNVYIT DATA SEQUENCE ADKQKNGIKA NFKIRHNIED GSVQLADHYQ QNTPIGDGPV LLPDNHYLST DATA SEQUENCE QSALSKDPNE KRDHMVLLEF VTAAGIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.961 174.900 0.101 0.000 0.946 4 G CA 0.000 45.100 45.100 0.001 0.000 0.502 5 E N 1.076 121.320 120.200 0.074 0.000 2.085 5 E HA -0.188 4.161 4.350 -0.000 0.000 0.194 5 E C 1.896 178.589 176.600 0.155 0.000 0.994 5 E CA 1.891 58.359 56.400 0.114 0.000 0.801 5 E CB 0.060 29.766 29.700 0.010 0.000 0.743 5 E HN 0.558 nan 8.360 nan 0.000 0.453 6 E N 0.138 120.369 120.200 0.051 0.000 2.511 6 E HA -0.073 4.277 4.350 -0.000 0.000 0.196 6 E C 1.639 178.212 176.600 -0.046 0.000 1.066 6 E CA 0.318 56.727 56.400 0.014 0.000 0.871 6 E CB -0.243 29.443 29.700 -0.023 0.000 0.863 6 E HN 0.359 nan 8.360 nan 0.000 0.520 7 L N -0.740 120.418 121.223 -0.108 0.000 2.341 7 L HA 0.120 4.459 4.340 -0.000 0.000 0.214 7 L C 0.737 177.393 176.870 -0.355 0.000 1.115 7 L CA 0.475 55.074 54.840 -0.403 0.000 0.820 7 L CB 0.003 41.566 42.059 -0.827 0.000 0.944 7 L HN 0.122 nan 8.230 nan 0.000 0.452 8 F N -0.993 119.004 119.950 0.078 0.000 2.668 8 F HA 0.060 4.587 4.527 -0.000 0.000 0.297 8 F C 2.086 177.957 175.800 0.118 0.000 1.124 8 F CA 0.170 58.249 58.000 0.132 0.000 1.353 8 F CB -0.420 38.611 39.000 0.052 0.000 0.992 8 F HN 0.010 nan 8.300 nan 0.000 0.524 9 T N -3.171 111.498 114.554 0.191 0.000 2.976 9 T HA 0.231 4.581 4.350 -0.000 0.000 0.257 9 T C 1.492 176.280 174.700 0.146 0.000 1.051 9 T CA 0.631 62.817 62.100 0.143 0.000 1.141 9 T CB -0.429 68.486 68.868 0.078 0.000 0.881 9 T HN 0.176 nan 8.240 nan 0.000 0.461 10 G N 1.081 109.962 108.800 0.135 0.000 2.510 10 G HA2 0.508 4.468 3.960 -0.000 0.000 0.280 10 G HA3 0.508 4.468 3.960 -0.000 0.000 0.280 10 G C -0.798 174.215 174.900 0.188 0.000 1.386 10 G CA -0.642 44.540 45.100 0.136 0.000 1.047 10 G HN 0.321 nan 8.290 nan 0.000 0.527 11 V N 0.097 120.098 119.914 0.145 0.000 2.406 11 V HA 0.330 4.450 4.120 -0.000 0.000 0.272 11 V C -0.033 176.134 176.094 0.121 0.000 1.043 11 V CA -0.428 61.947 62.300 0.125 0.000 0.915 11 V CB 1.103 32.965 31.823 0.065 0.000 0.988 11 V HN 0.348 nan 8.190 nan 0.000 0.466 12 V N 7.932 127.949 119.914 0.172 0.000 2.398 12 V HA 0.356 4.476 4.120 -0.000 0.000 0.286 12 V C -2.309 173.822 176.094 0.061 0.000 1.026 12 V CA -2.118 60.304 62.300 0.203 0.000 0.868 12 V CB 1.898 34.013 31.823 0.487 0.000 0.982 12 V HN 0.728 nan 8.190 nan 0.000 0.443 13 P HA 0.266 nan 4.420 nan 0.000 0.268 13 P C -0.584 176.683 177.300 -0.054 0.000 1.204 13 P CA 0.333 63.411 63.100 -0.037 0.000 0.768 13 P CB 0.488 32.177 31.700 -0.019 0.000 0.842 14 I N 3.096 123.597 120.570 -0.114 0.000 2.750 14 I HA 0.485 4.655 4.170 -0.000 0.000 0.308 14 I C -0.463 175.596 176.117 -0.096 0.000 1.016 14 I CA -0.961 60.284 61.300 -0.091 0.000 1.098 14 I CB 1.532 39.447 38.000 -0.141 0.000 1.279 14 I HN 0.072 nan 8.210 nan 0.000 0.454 15 L N 4.631 125.818 121.223 -0.060 0.000 2.470 15 L HA 0.576 4.916 4.340 -0.000 0.000 0.268 15 L C -0.926 175.939 176.870 -0.008 0.000 0.964 15 L CA -0.562 54.246 54.840 -0.054 0.000 0.839 15 L CB 2.064 44.099 42.059 -0.039 0.000 1.276 15 L HN 0.244 nan 8.230 nan 0.000 0.403 16 V N 3.697 123.615 119.914 0.006 0.000 2.680 16 V HA 0.647 4.767 4.120 -0.000 0.000 0.309 16 V C -0.628 175.511 176.094 0.076 0.000 1.052 16 V CA -0.701 61.656 62.300 0.095 0.000 0.908 16 V CB 2.483 34.447 31.823 0.235 0.000 1.001 16 V HN 0.656 nan 8.190 nan 0.000 0.431 17 E N 4.377 124.635 120.200 0.098 0.000 2.302 17 E HA 0.390 4.740 4.350 -0.000 0.000 0.263 17 E C -1.653 175.010 176.600 0.105 0.000 0.897 17 E CA -0.467 55.981 56.400 0.080 0.000 0.809 17 E CB 2.751 32.480 29.700 0.048 0.000 1.270 17 E HN 0.396 nan 8.360 nan 0.000 0.410 18 L N 2.375 123.675 121.223 0.130 0.000 2.334 18 L HA 0.574 4.914 4.340 -0.000 0.000 0.276 18 L C -1.170 175.681 176.870 -0.032 0.000 1.014 18 L CA -0.322 54.580 54.840 0.102 0.000 0.815 18 L CB 1.730 43.971 42.059 0.303 0.000 1.268 18 L HN 0.365 nan 8.230 nan 0.000 0.428 19 D N 3.543 123.864 120.400 -0.132 0.000 2.542 19 D HA 0.609 5.248 4.640 -0.000 0.000 0.252 19 D C -0.131 175.944 176.300 -0.375 0.000 1.222 19 D CA -0.006 53.864 54.000 -0.216 0.000 0.895 19 D CB 2.221 42.955 40.800 -0.111 0.000 1.207 19 D HN 0.793 nan 8.370 nan 0.000 0.558 20 G N 0.505 108.850 108.800 -0.758 0.000 2.685 20 G HA2 0.570 4.530 3.960 -0.000 0.000 0.298 20 G HA3 0.570 4.530 3.960 -0.000 0.000 0.298 20 G C -1.266 173.262 174.900 -0.619 0.000 1.277 20 G CA -0.443 44.056 45.100 -1.002 0.000 0.986 20 G HN 0.276 nan 8.290 nan 0.000 0.487 21 D N -0.218 120.038 120.400 -0.240 0.000 2.354 21 D HA 0.265 4.904 4.640 -0.000 0.000 0.230 21 D C -1.423 175.000 176.300 0.206 0.000 1.361 21 D CA -0.169 53.868 54.000 0.062 0.000 0.992 21 D CB 1.799 42.605 40.800 0.009 0.000 1.409 21 D HN 0.146 nan 8.370 nan 0.000 0.573 22 V N 4.388 124.505 119.914 0.340 0.000 2.326 22 V HA 0.309 4.429 4.120 -0.000 0.000 0.281 22 V C 0.220 176.431 176.094 0.195 0.000 1.015 22 V CA -0.646 61.819 62.300 0.276 0.000 0.823 22 V CB 1.082 32.998 31.823 0.154 0.000 1.009 22 V HN 0.631 nan 8.190 nan 0.000 0.436 23 N N 4.056 122.854 118.700 0.164 0.000 2.776 23 N HA -0.189 4.550 4.740 -0.000 0.000 0.249 23 N C 1.088 176.456 175.510 -0.237 0.000 1.111 23 N CA 1.787 54.849 53.050 0.020 0.000 0.711 23 N CB -1.336 37.190 38.487 0.064 0.000 1.065 23 N HN 1.404 nan 8.380 nan 0.000 0.556 24 G N -1.909 106.809 108.800 -0.137 0.000 2.217 24 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.246 24 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.246 24 G C -0.185 174.623 174.900 -0.153 0.000 0.990 24 G CA 0.254 45.254 45.100 -0.167 0.000 0.627 24 G HN 0.711 nan 8.290 nan 0.000 0.522 25 H N 1.824 120.951 119.070 0.095 0.000 3.004 25 H HA 0.463 5.019 4.556 -0.000 0.000 0.267 25 H C 0.469 175.928 175.328 0.217 0.000 1.165 25 H CA -0.085 56.029 56.048 0.110 0.000 1.450 25 H CB 0.514 30.310 29.762 0.056 0.000 1.488 25 H HN 0.188 nan 8.280 nan 0.000 0.478 26 K N 4.290 124.834 120.400 0.241 0.000 2.339 26 K HA 0.230 4.550 4.320 -0.000 0.000 0.286 26 K C -0.752 176.009 176.600 0.269 0.000 1.050 26 K CA -0.273 56.119 56.287 0.174 0.000 0.956 26 K CB 0.556 33.101 32.500 0.076 0.000 0.990 26 K HN 0.438 nan 8.250 nan 0.000 0.475 27 F N -1.728 118.225 119.950 0.006 0.000 2.626 27 F HA 0.614 5.140 4.527 -0.001 0.000 0.311 27 F C -0.901 174.905 175.800 0.010 0.000 1.088 27 F CA -1.050 56.947 58.000 -0.005 0.000 0.949 27 F CB 1.574 40.546 39.000 -0.047 0.000 1.322 27 F HN 0.159 nan 8.300 nan 0.000 0.461 28 S N 1.283 117.088 115.700 0.175 0.000 2.571 28 S HA 0.724 5.194 4.470 -0.000 0.000 0.284 28 S C -1.059 173.665 174.600 0.207 0.000 1.128 28 S CA -0.665 57.588 58.200 0.088 0.000 0.970 28 S CB 1.744 64.976 63.200 0.053 0.000 1.039 28 S HN 1.218 nan 8.310 nan 0.000 0.485 29 V N 0.750 120.799 119.914 0.225 0.000 2.769 29 V HA 0.906 5.026 4.120 -0.000 0.000 0.312 29 V C -0.650 175.543 176.094 0.166 0.000 1.061 29 V CA -0.398 62.067 62.300 0.275 0.000 0.931 29 V CB 2.100 34.182 31.823 0.431 0.000 1.010 29 V HN 0.715 nan 8.190 nan 0.000 0.433 30 S N 3.238 119.025 115.700 0.146 0.000 2.566 30 S HA 0.787 5.257 4.470 -0.000 0.000 0.324 30 S C 0.156 174.767 174.600 0.019 0.000 1.081 30 S CA -0.063 58.178 58.200 0.068 0.000 1.105 30 S CB 1.121 64.346 63.200 0.042 0.000 0.981 30 S HN 1.435 nan 8.310 nan 0.000 0.464 31 G N 2.113 110.898 108.800 -0.025 0.000 2.389 31 G HA2 0.696 4.656 3.960 -0.000 0.000 0.328 31 G HA3 0.696 4.656 3.960 -0.000 0.000 0.328 31 G C -0.952 173.760 174.900 -0.314 0.000 1.133 31 G CA -0.705 44.200 45.100 -0.325 0.000 0.891 31 G HN 0.598 nan 8.290 nan 0.000 0.485 32 E N -0.038 119.906 120.200 -0.427 0.000 2.352 32 E HA 0.757 5.107 4.350 -0.000 0.000 0.280 32 E C -0.019 176.382 176.600 -0.331 0.000 0.930 32 E CA -0.509 55.716 56.400 -0.292 0.000 0.765 32 E CB 1.455 31.041 29.700 -0.189 0.000 1.219 32 E HN 0.960 nan 8.360 nan 0.000 0.434 33 G N 1.055 109.698 108.800 -0.262 0.000 2.635 33 G HA2 0.644 4.604 3.960 -0.000 0.000 0.194 33 G HA3 0.644 4.604 3.960 -0.000 0.000 0.194 33 G C -1.493 173.278 174.900 -0.216 0.000 1.198 33 G CA -0.277 44.672 45.100 -0.252 0.000 0.972 33 G HN 0.846 nan 8.290 nan 0.000 0.520 34 E N -1.422 118.622 120.200 -0.261 0.000 2.380 34 E HA 0.568 4.918 4.350 -0.000 0.000 0.281 34 E C -0.708 175.633 176.600 -0.431 0.000 0.999 34 E CA -1.011 55.223 56.400 -0.278 0.000 0.800 34 E CB 1.660 31.259 29.700 -0.168 0.000 1.228 34 E HN 1.013 nan 8.360 nan 0.000 0.436 35 G N 0.562 108.996 108.800 -0.611 0.000 2.482 35 G HA2 0.516 4.475 3.960 -0.000 0.000 0.317 35 G HA3 0.516 4.475 3.960 -0.000 0.000 0.317 35 G C -1.422 173.379 174.900 -0.166 0.000 1.241 35 G CA -0.458 44.127 45.100 -0.859 0.000 0.967 35 G HN 0.433 nan 8.290 nan 0.000 0.482 36 D N 1.049 121.477 120.400 0.047 0.000 2.363 36 D HA 0.421 5.060 4.640 -0.000 0.000 0.258 36 D C 1.151 177.642 176.300 0.318 0.000 1.259 36 D CA -0.152 53.993 54.000 0.242 0.000 0.921 36 D CB 1.317 42.253 40.800 0.226 0.000 1.201 36 D HN 0.369 nan 8.370 nan 0.000 0.524 37 A N 1.835 124.918 122.820 0.439 0.000 2.070 37 A HA -0.127 4.192 4.320 -0.000 0.000 0.220 37 A C 1.999 179.693 177.584 0.184 0.000 1.159 37 A CA 1.515 53.746 52.037 0.324 0.000 0.656 37 A CB -0.225 18.955 19.000 0.300 0.000 0.800 37 A HN 0.495 nan 8.150 nan 0.000 0.453 38 T N -1.377 113.265 114.554 0.147 0.000 2.720 38 T HA -0.160 4.189 4.350 -0.000 0.000 0.268 38 T C 1.377 175.910 174.700 -0.277 0.000 1.037 38 T CA 1.897 63.947 62.100 -0.084 0.000 1.144 38 T CB -0.370 68.421 68.868 -0.130 0.000 0.864 38 T HN 0.654 nan 8.240 nan 0.000 0.444 39 Y N 0.020 120.399 120.300 0.131 0.000 2.478 39 Y HA 0.395 4.945 4.550 -0.000 0.000 0.261 39 Y C 1.879 177.885 175.900 0.176 0.000 1.127 39 Y CA -0.145 58.046 58.100 0.151 0.000 1.288 39 Y CB 0.180 38.735 38.460 0.158 0.000 1.084 39 Y HN 0.299 nan 8.280 nan 0.000 0.530 40 G N 1.286 110.235 108.800 0.248 0.000 2.147 40 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 40 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 40 G C -0.057 174.866 174.900 0.039 0.000 1.005 40 G CA 0.314 45.517 45.100 0.172 0.000 0.713 40 G HN 0.452 nan 8.290 nan 0.000 0.515 41 K N -0.365 119.994 120.400 -0.070 0.000 2.270 41 K HA 0.838 5.158 4.320 -0.000 0.000 0.255 41 K C -0.332 176.062 176.600 -0.342 0.000 0.936 41 K CA -1.233 54.780 56.287 -0.457 0.000 0.809 41 K CB 2.132 34.173 32.500 -0.765 0.000 1.131 41 K HN 0.119 nan 8.250 nan 0.000 0.427 42 L N 2.121 123.097 121.223 -0.411 0.000 2.334 42 L HA 0.448 4.788 4.340 -0.000 0.000 0.276 42 L C -0.621 176.066 176.870 -0.304 0.000 1.014 42 L CA -0.712 53.928 54.840 -0.333 0.000 0.815 42 L CB 2.358 44.286 42.059 -0.219 0.000 1.268 42 L HN 0.799 nan 8.230 nan 0.000 0.428 43 T N 4.356 118.749 114.554 -0.269 0.000 3.008 43 T HA 0.564 4.914 4.350 -0.000 0.000 0.328 43 T C -0.578 173.975 174.700 -0.246 0.000 1.020 43 T CA -0.314 61.656 62.100 -0.217 0.000 1.043 43 T CB 0.486 69.240 68.868 -0.192 0.000 1.010 43 T HN 0.249 nan 8.240 nan 0.000 0.466 44 L N 2.679 123.749 121.223 -0.254 0.000 2.381 44 L HA 0.646 4.986 4.340 -0.000 0.000 0.268 44 L C -0.216 176.277 176.870 -0.627 0.000 0.997 44 L CA -0.975 53.576 54.840 -0.480 0.000 0.818 44 L CB 2.564 44.326 42.059 -0.496 0.000 1.310 44 L HN 0.302 nan 8.230 nan 0.000 0.416 45 K N 2.684 122.635 120.400 -0.749 0.000 2.413 45 K HA 0.563 4.883 4.320 -0.000 0.000 0.257 45 K C -1.707 174.416 176.600 -0.795 0.000 0.946 45 K CA -0.457 55.479 56.287 -0.586 0.000 0.823 45 K CB 1.067 33.389 32.500 -0.296 0.000 1.109 45 K HN 0.277 nan 8.250 nan 0.000 0.427 46 F N 4.998 124.798 119.950 -0.250 0.000 2.427 46 F HA 0.423 4.950 4.527 -0.001 0.000 0.346 46 F C 0.207 175.934 175.800 -0.122 0.000 1.120 46 F CA -1.030 56.811 58.000 -0.266 0.000 1.033 46 F CB 0.963 39.710 39.000 -0.423 0.000 1.126 46 F HN 0.187 nan 8.300 nan 0.000 0.462 47 I N 2.331 123.024 120.570 0.206 0.000 2.460 47 I HA 0.168 4.338 4.170 -0.000 0.000 0.298 47 I C -0.258 176.128 176.117 0.447 0.000 0.989 47 I CA -0.994 60.471 61.300 0.276 0.000 1.173 47 I CB 1.597 39.672 38.000 0.124 0.000 1.338 47 I HN 0.612 nan 8.210 nan 0.000 0.456 48 C N 6.029 125.628 119.300 0.498 0.000 2.192 48 C HA 0.259 4.719 4.460 -0.000 0.000 0.337 48 C C 1.771 176.893 174.990 0.220 0.000 1.103 48 C CA -0.283 58.950 59.018 0.360 0.000 1.581 48 C CB -1.264 26.628 27.740 0.254 0.000 2.070 48 C HN 0.956 nan 8.230 nan 0.000 0.485 49 T N 0.317 114.978 114.554 0.178 0.000 3.118 49 T HA -0.087 4.263 4.350 -0.000 0.000 0.260 49 T C 1.193 175.951 174.700 0.096 0.000 1.139 49 T CA 1.363 63.533 62.100 0.118 0.000 1.085 49 T CB -0.444 68.480 68.868 0.093 0.000 0.934 49 T HN 0.811 nan 8.240 nan 0.000 0.518 50 T N -1.995 112.626 114.554 0.112 0.000 3.145 50 T HA 0.616 4.966 4.350 -0.000 0.000 0.255 50 T C 1.312 176.058 174.700 0.076 0.000 1.039 50 T CA 0.058 62.214 62.100 0.093 0.000 0.928 50 T CB -0.047 68.893 68.868 0.120 0.000 1.029 50 T HN 0.792 nan 8.240 nan 0.000 0.554 51 G N 1.515 110.360 108.800 0.076 0.000 2.785 51 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.218 51 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.218 51 G C -1.034 173.895 174.900 0.049 0.000 1.251 51 G CA -0.742 44.390 45.100 0.053 0.000 1.129 51 G HN 0.534 nan 8.290 nan 0.000 0.573 52 K N 0.517 120.916 120.400 -0.002 0.000 2.138 52 K HA 0.596 4.916 4.320 -0.000 0.000 0.263 52 K C 0.066 176.576 176.600 -0.151 0.000 0.965 52 K CA -0.791 55.468 56.287 -0.046 0.000 0.868 52 K CB 1.442 33.904 32.500 -0.063 0.000 1.083 52 K HN 0.341 nan 8.250 nan 0.000 0.443 53 L N 6.236 127.298 121.223 -0.268 0.000 2.530 53 L HA 0.058 4.398 4.340 -0.000 0.000 0.273 53 L C -1.272 175.323 176.870 -0.458 0.000 1.141 53 L CA -0.975 53.531 54.840 -0.556 0.000 0.905 53 L CB 0.845 42.329 42.059 -0.959 0.000 1.202 53 L HN 0.564 nan 8.230 nan 0.000 0.473 54 P HA -0.084 nan 4.420 nan 0.000 0.225 54 P C 0.232 177.265 177.300 -0.446 0.000 1.148 54 P CA 0.810 63.661 63.100 -0.415 0.000 0.779 54 P CB 0.065 31.511 31.700 -0.424 0.000 0.780 55 V N -5.297 114.187 119.914 -0.717 0.000 3.103 55 V HA 0.675 4.795 4.120 -0.000 0.000 0.318 55 V C -3.042 172.566 176.094 -0.809 0.000 1.114 55 V CA -3.407 58.424 62.300 -0.782 0.000 1.020 55 V CB 1.090 32.545 31.823 -0.614 0.000 1.085 55 V HN -0.314 nan 8.190 nan 0.000 0.446 56 P HA 0.226 nan 4.420 nan 0.000 0.276 56 P C -0.073 177.157 177.300 -0.117 0.000 1.235 56 P CA 0.053 62.952 63.100 -0.335 0.000 0.772 56 P CB 0.436 31.993 31.700 -0.239 0.000 0.871 57 W N 4.216 125.543 121.300 0.045 0.000 2.304 57 W HA -0.184 4.475 4.660 -0.002 0.000 0.315 57 W C -0.625 175.957 176.519 0.105 0.000 1.233 57 W CA 1.416 58.841 57.345 0.134 0.000 1.261 57 W CB -2.482 27.176 29.460 0.330 0.000 1.150 57 W HN 0.536 nan 8.180 nan 0.000 0.494 58 P HA -0.284 nan 4.420 nan 0.000 0.218 58 P C 1.583 179.129 177.300 0.411 0.000 1.152 58 P CA 3.313 66.635 63.100 0.369 0.000 0.857 58 P CB -0.597 31.289 31.700 0.309 0.000 0.787 59 T N -3.779 110.880 114.554 0.176 0.000 2.915 59 T HA -0.063 4.287 4.350 -0.000 0.000 0.269 59 T C 1.628 176.570 174.700 0.405 0.000 1.071 59 T CA 0.927 63.246 62.100 0.366 0.000 1.132 59 T CB -1.002 68.019 68.868 0.254 0.000 0.878 59 T HN 0.090 nan 8.240 nan 0.000 0.479 60 L N 0.499 121.768 121.223 0.077 0.000 2.477 60 L HA 0.161 4.501 4.340 -0.000 0.000 0.220 60 L C 2.635 179.197 176.870 -0.513 0.000 1.106 60 L CA -0.021 54.589 54.840 -0.384 0.000 0.851 60 L CB -0.402 41.218 42.059 -0.733 0.000 0.994 60 L HN 0.126 nan 8.230 nan 0.000 0.462 61 V N 0.743 120.572 119.914 -0.141 0.000 2.250 61 V HA -0.377 3.743 4.120 -0.000 0.000 0.250 61 V C 2.800 178.863 176.094 -0.051 0.000 1.060 61 V CA 2.805 65.024 62.300 -0.135 0.000 1.030 61 V CB -1.199 30.364 31.823 -0.434 0.000 0.643 61 V HN 0.683 nan 8.190 nan 0.000 0.445 62 T N -3.195 111.399 114.554 0.068 0.000 2.759 62 T HA -0.242 4.108 4.350 -0.000 0.000 0.269 62 T C 1.765 176.559 174.700 0.157 0.000 1.042 62 T CA 2.104 64.312 62.100 0.180 0.000 1.140 62 T CB -0.749 68.348 68.868 0.381 0.000 0.864 62 T HN 0.464 nan 8.240 nan 0.000 0.455 63 T N 1.333 115.904 114.554 0.028 0.000 2.812 63 T HA 0.190 4.540 4.350 -0.000 0.000 0.264 63 T C 0.511 175.272 174.700 0.102 0.000 1.042 63 T CA 0.480 62.577 62.100 -0.004 0.000 1.140 63 T CB -0.386 68.355 68.868 -0.213 0.000 0.870 63 T HN 0.255 nan 8.240 nan 0.000 0.445 69 Q N 0.513 120.269 119.800 -0.073 0.000 2.561 69 Q HA -0.065 4.275 4.340 -0.000 0.000 0.217 69 Q C 2.006 177.664 176.000 -0.569 0.000 0.980 69 Q CA 1.666 57.201 55.803 -0.446 0.000 0.927 69 Q CB -0.126 27.998 28.738 -1.024 0.000 0.980 69 Q HN 1.123 nan 8.270 nan 0.000 0.525 70 C N -1.658 117.449 119.300 -0.322 0.000 2.511 70 C HA 0.075 4.535 4.460 -0.000 0.000 0.277 70 C C 1.200 175.648 174.990 -0.903 0.000 1.451 70 C CA -0.422 58.309 59.018 -0.478 0.000 1.735 70 C CB -1.356 26.160 27.740 -0.374 0.000 1.704 70 C HN 0.238 nan 8.230 nan 0.000 0.571 71 F N 1.441 121.247 119.950 -0.242 0.000 2.653 71 F HA 0.289 4.816 4.527 -0.000 0.000 0.304 71 F C 1.398 177.165 175.800 -0.054 0.000 1.092 71 F CA -0.342 57.595 58.000 -0.106 0.000 1.279 71 F CB -0.196 38.804 39.000 -0.001 0.000 1.044 71 F HN 0.028 nan 8.300 nan 0.000 0.564 72 S N 0.962 116.705 115.700 0.072 0.000 2.573 72 S HA 0.131 4.601 4.470 -0.000 0.000 0.277 72 S C 0.424 175.121 174.600 0.162 0.000 1.346 72 S CA -0.524 57.737 58.200 0.101 0.000 1.034 72 S CB 0.718 63.984 63.200 0.110 0.000 0.879 72 S HN 0.269 nan 8.310 nan 0.000 0.528 73 R N 1.591 122.159 120.500 0.112 0.000 2.202 73 R HA 0.229 4.569 4.340 -0.000 0.000 0.334 73 R C -1.685 174.636 176.300 0.035 0.000 1.036 73 R CA -0.277 55.884 56.100 0.102 0.000 0.878 73 R CB 0.201 30.545 30.300 0.074 0.000 1.067 73 R HN 0.599 nan 8.270 nan 0.000 0.457 74 Y N 6.116 126.397 120.300 -0.032 0.000 2.335 74 Y HA 0.310 4.859 4.550 -0.000 0.000 0.339 74 Y C -1.811 174.022 175.900 -0.111 0.000 0.987 74 Y CA -2.261 55.798 58.100 -0.069 0.000 1.140 74 Y CB 1.508 39.932 38.460 -0.060 0.000 1.173 74 Y HN 0.594 nan 8.280 nan 0.000 0.486 75 P HA -0.060 nan 4.420 nan 0.000 0.268 75 P C 0.373 177.575 177.300 -0.163 0.000 1.208 75 P CA 0.157 63.162 63.100 -0.158 0.000 0.777 75 P CB 0.805 32.334 31.700 -0.285 0.000 0.875 76 D N 0.444 120.826 120.400 -0.030 0.000 2.393 76 D HA -0.171 4.469 4.640 -0.000 0.000 0.220 76 D C 1.295 177.635 176.300 0.067 0.000 0.974 76 D CA 1.208 55.223 54.000 0.026 0.000 0.931 76 D CB -0.141 40.698 40.800 0.066 0.000 0.889 76 D HN 0.601 nan 8.370 nan 0.000 0.512 77 H N -1.597 117.494 119.070 0.035 0.000 2.827 77 H HA 0.176 4.732 4.556 -0.000 0.000 0.269 77 H C 1.279 176.656 175.328 0.081 0.000 1.031 77 H CA -0.004 56.068 56.048 0.040 0.000 1.202 77 H CB -0.075 29.705 29.762 0.029 0.000 1.511 77 H HN 0.196 nan 8.280 nan 0.000 0.517 78 M N -0.383 119.105 119.600 -0.186 0.000 2.603 78 M HA 0.392 4.872 4.480 -0.000 0.000 0.380 78 M C 0.278 176.647 176.300 0.115 0.000 1.158 78 M CA -0.372 54.982 55.300 0.090 0.000 0.921 78 M CB 0.753 33.344 32.600 -0.015 0.000 1.417 78 M HN -0.200 nan 8.290 nan 0.000 0.523 79 K N 1.353 121.753 120.400 -0.001 0.000 2.519 79 K HA -0.087 4.232 4.320 -0.000 0.000 0.196 79 K C 1.797 178.289 176.600 -0.180 0.000 1.041 79 K CA 0.926 57.176 56.287 -0.062 0.000 0.954 79 K CB 0.021 32.492 32.500 -0.048 0.000 0.774 79 K HN 0.609 nan 8.250 nan 0.000 0.480 80 Q N 0.098 119.750 119.800 -0.248 0.000 2.245 80 Q HA -0.119 4.221 4.340 -0.000 0.000 0.201 80 Q C 0.572 176.273 176.000 -0.498 0.000 0.955 80 Q CA 1.233 56.803 55.803 -0.388 0.000 0.870 80 Q CB 0.182 28.633 28.738 -0.479 0.000 0.945 80 Q HN 0.545 nan 8.270 nan 0.000 0.461 81 H N -0.652 118.341 119.070 -0.129 0.000 2.551 81 H HA 0.113 4.669 4.556 -0.000 0.000 0.271 81 H C -0.448 174.743 175.328 -0.227 0.000 0.984 81 H CA -0.064 55.900 56.048 -0.141 0.000 1.164 81 H CB 0.401 30.019 29.762 -0.241 0.000 1.437 81 H HN 0.058 nan 8.280 nan 0.000 0.550 82 D N 0.610 120.732 120.400 -0.464 0.000 2.483 82 D HA -0.063 4.576 4.640 -0.000 0.000 0.220 82 D C 0.842 176.901 176.300 -0.402 0.000 1.173 82 D CA -0.346 53.152 54.000 -0.837 0.000 0.964 82 D CB -0.379 39.749 40.800 -1.118 0.000 1.046 82 D HN 0.184 nan 8.370 nan 0.000 0.517 83 F N 3.424 123.112 119.950 -0.437 0.000 2.102 83 F HA -0.178 4.348 4.527 -0.000 0.000 0.298 83 F C 1.289 176.853 175.800 -0.393 0.000 1.105 83 F CA 1.462 59.197 58.000 -0.442 0.000 1.239 83 F CB -0.297 38.328 39.000 -0.626 0.000 0.991 83 F HN 0.226 nan 8.300 nan 0.000 0.474 84 F N 1.192 120.933 119.950 -0.349 0.000 2.065 84 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 84 F C 2.412 178.043 175.800 -0.282 0.000 1.112 84 F CA 2.077 59.837 58.000 -0.401 0.000 1.212 84 F CB -1.147 37.742 39.000 -0.185 0.000 0.975 84 F HN -0.092 nan 8.300 nan 0.000 0.476 85 K N 0.089 120.396 120.400 -0.154 0.000 2.217 85 K HA -0.082 4.237 4.320 -0.000 0.000 0.202 85 K C 2.254 178.836 176.600 -0.030 0.000 1.051 85 K CA 1.294 57.511 56.287 -0.117 0.000 0.952 85 K CB -0.389 31.978 32.500 -0.221 0.000 0.736 85 K HN 0.338 nan 8.250 nan 0.000 0.453 86 S N 1.209 116.795 115.700 -0.191 0.000 2.402 86 S HA -0.092 4.378 4.470 -0.000 0.000 0.229 86 S C 2.167 176.666 174.600 -0.168 0.000 1.021 86 S CA 0.924 59.018 58.200 -0.178 0.000 0.974 86 S CB -0.190 62.873 63.200 -0.227 0.000 0.800 86 S HN 0.259 nan 8.310 nan 0.000 0.484 87 A N 1.049 123.698 122.820 -0.286 0.000 2.239 87 A HA 0.346 4.666 4.320 -0.000 0.000 0.209 87 A C 0.999 178.600 177.584 0.028 0.000 1.171 87 A CA 0.353 52.273 52.037 -0.193 0.000 0.768 87 A CB -0.425 18.339 19.000 -0.394 0.000 0.790 87 A HN 0.503 nan 8.150 nan 0.000 0.478 88 M N -0.491 119.167 119.600 0.096 0.000 2.471 88 M HA 0.268 4.748 4.480 -0.000 0.000 0.309 88 M C -1.687 174.643 176.300 0.049 0.000 1.186 88 M CA -2.327 53.081 55.300 0.181 0.000 1.008 88 M CB 0.483 33.328 32.600 0.410 0.000 1.551 88 M HN -0.080 nan 8.290 nan 0.000 0.477 89 P HA -0.006 nan 4.420 nan 0.000 0.242 89 P C 0.320 177.702 177.300 0.137 0.000 1.197 89 P CA 1.003 64.145 63.100 0.070 0.000 0.765 89 P CB 0.237 31.847 31.700 -0.149 0.000 0.936 90 E N 0.263 120.512 120.200 0.082 0.000 2.072 90 E HA 0.200 4.550 4.350 -0.000 0.000 0.190 90 E C 1.336 177.982 176.600 0.077 0.000 0.982 90 E CA 1.209 57.651 56.400 0.070 0.000 0.803 90 E CB -0.466 29.265 29.700 0.051 0.000 0.755 90 E HN 0.327 nan 8.360 nan 0.000 0.453 91 G N -0.715 108.141 108.800 0.093 0.000 2.466 91 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.316 91 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.316 91 G C -1.240 173.747 174.900 0.145 0.000 1.270 91 G CA -0.548 44.582 45.100 0.050 0.000 0.982 91 G HN 0.250 nan 8.290 nan 0.000 0.506 92 Y N -3.278 117.097 120.300 0.125 0.000 2.644 92 Y HA 0.807 5.357 4.550 0.000 0.000 0.338 92 Y C -0.417 175.596 175.900 0.189 0.000 1.119 92 Y CA -1.604 56.607 58.100 0.185 0.000 1.060 92 Y CB 1.315 39.949 38.460 0.289 0.000 1.294 92 Y HN 0.769 nan 8.280 nan 0.000 0.472 93 V N 2.391 122.564 119.914 0.432 0.000 2.384 93 V HA 0.360 4.480 4.120 -0.000 0.000 0.287 93 V C -0.717 175.618 176.094 0.402 0.000 1.020 93 V CA -0.534 61.945 62.300 0.299 0.000 0.850 93 V CB 1.258 33.202 31.823 0.202 0.000 0.987 93 V HN 0.821 nan 8.190 nan 0.000 0.436 94 Q N 4.259 124.285 119.800 0.376 0.000 2.325 94 Q HA 0.476 4.816 4.340 -0.000 0.000 0.262 94 Q C -0.781 175.361 176.000 0.237 0.000 0.968 94 Q CA -0.454 55.569 55.803 0.368 0.000 0.877 94 Q CB 1.394 30.409 28.738 0.462 0.000 1.253 94 Q HN 0.758 nan 8.270 nan 0.000 0.448 95 E N 3.778 124.096 120.200 0.197 0.000 2.187 95 E HA 0.508 4.858 4.350 -0.000 0.000 0.268 95 E C -0.920 175.765 176.600 0.143 0.000 0.896 95 E CA -0.761 55.727 56.400 0.147 0.000 0.766 95 E CB 1.913 31.683 29.700 0.116 0.000 1.142 95 E HN 0.441 nan 8.360 nan 0.000 0.408 96 R N 1.096 121.669 120.500 0.123 0.000 2.795 96 R HA 0.503 4.842 4.340 -0.000 0.000 0.275 96 R C -0.996 175.349 176.300 0.075 0.000 0.981 96 R CA -0.835 55.323 56.100 0.097 0.000 0.917 96 R CB 2.421 32.769 30.300 0.080 0.000 1.202 96 R HN 0.367 nan 8.270 nan 0.000 0.469 97 T N 2.647 117.236 114.554 0.058 0.000 2.934 97 T HA 0.407 4.757 4.350 -0.000 0.000 0.328 97 T C 0.069 174.721 174.700 -0.080 0.000 1.068 97 T CA -0.463 61.675 62.100 0.063 0.000 1.018 97 T CB 0.337 69.285 68.868 0.133 0.000 1.009 97 T HN 0.331 nan 8.240 nan 0.000 0.471 98 I N 2.774 123.216 120.570 -0.214 0.000 2.281 98 I HA 0.255 4.425 4.170 -0.000 0.000 0.293 98 I C 0.716 176.541 176.117 -0.486 0.000 1.085 98 I CA -0.332 60.603 61.300 -0.608 0.000 1.257 98 I CB 0.822 38.437 38.000 -0.642 0.000 1.430 98 I HN 0.449 nan 8.210 nan 0.000 0.489 99 S N 7.372 122.812 115.700 -0.433 0.000 2.464 99 S HA 0.415 4.885 4.470 -0.000 0.000 0.313 99 S C -0.246 174.176 174.600 -0.297 0.000 1.078 99 S CA -0.621 57.437 58.200 -0.237 0.000 1.096 99 S CB -0.234 62.956 63.200 -0.016 0.000 1.032 99 S HN 0.304 nan 8.310 nan 0.000 0.498 100 F N 4.198 124.054 119.950 -0.157 0.000 2.502 100 F HA 0.243 4.770 4.527 0.000 0.000 0.371 100 F C 1.092 176.843 175.800 -0.081 0.000 1.083 100 F CA -0.282 57.667 58.000 -0.086 0.000 1.174 100 F CB 0.419 39.400 39.000 -0.031 0.000 1.096 100 F HN 0.394 nan 8.300 nan 0.000 0.545 101 K N 4.174 124.622 120.400 0.080 0.000 2.491 101 K HA -0.122 4.197 4.320 -0.000 0.000 0.279 101 K C 0.492 177.122 176.600 0.051 0.000 1.026 101 K CA 0.488 56.799 56.287 0.040 0.000 1.070 101 K CB 0.230 32.746 32.500 0.027 0.000 0.887 101 K HN 0.765 nan 8.250 nan 0.000 0.481 102 D N 0.764 121.175 120.400 0.017 0.000 2.531 102 D HA -0.252 4.388 4.640 -0.000 0.000 0.176 102 D C 0.275 176.569 176.300 -0.010 0.000 1.217 102 D CA 1.732 55.735 54.000 0.004 0.000 1.125 102 D CB -0.385 40.423 40.800 0.014 0.000 1.148 102 D HN 0.719 nan 8.370 nan 0.000 0.430 103 D N -0.238 120.163 120.400 0.002 0.000 2.481 103 D HA 0.503 5.143 4.640 -0.000 0.000 0.283 103 D C 1.159 177.331 176.300 -0.213 0.000 1.192 103 D CA 0.505 54.477 54.000 -0.046 0.000 1.100 103 D CB 0.691 41.514 40.800 0.037 0.000 1.166 103 D HN 0.130 nan 8.370 nan 0.000 0.584 104 G N -1.287 107.134 108.800 -0.631 0.000 2.773 104 G HA2 0.464 4.424 3.960 -0.000 0.000 0.186 104 G HA3 0.464 4.424 3.960 -0.000 0.000 0.186 104 G C -0.881 173.496 174.900 -0.871 0.000 1.411 104 G CA -0.398 44.086 45.100 -1.028 0.000 1.054 104 G HN 0.703 nan 8.290 nan 0.000 0.579 105 N N -2.872 115.322 118.700 -0.843 0.000 2.405 105 N HA 0.457 5.196 4.740 -0.000 0.000 0.274 105 N C -2.013 173.632 175.510 0.225 0.000 1.170 105 N CA -0.785 52.193 53.050 -0.121 0.000 0.848 105 N CB 1.591 40.035 38.487 -0.072 0.000 1.629 105 N HN 0.333 nan 8.380 nan 0.000 0.481 106 Y N 0.077 120.600 120.300 0.372 0.000 2.361 106 Y HA 0.522 5.072 4.550 -0.000 0.000 0.332 106 Y C -0.027 175.942 175.900 0.115 0.000 1.101 106 Y CA -0.922 57.345 58.100 0.279 0.000 1.137 106 Y CB 1.762 40.379 38.460 0.262 0.000 1.207 106 Y HN 0.442 nan 8.280 nan 0.000 0.463 107 K N 2.114 122.682 120.400 0.280 0.000 2.559 107 K HA 0.408 4.728 4.320 -0.000 0.000 0.249 107 K C -0.665 176.006 176.600 0.118 0.000 0.958 107 K CA -0.495 55.884 56.287 0.154 0.000 0.901 107 K CB 1.245 33.813 32.500 0.113 0.000 1.124 107 K HN 0.817 nan 8.250 nan 0.000 0.437 108 T N -0.076 114.541 114.554 0.105 0.000 2.952 108 T HA 0.554 4.904 4.350 -0.000 0.000 0.286 108 T C -0.284 174.467 174.700 0.085 0.000 1.024 108 T CA -0.965 61.181 62.100 0.077 0.000 1.029 108 T CB 1.894 70.807 68.868 0.075 0.000 1.094 108 T HN 0.476 nan 8.240 nan 0.000 0.515 109 R N 0.397 120.944 120.500 0.078 0.000 2.542 109 R HA 0.592 4.932 4.340 -0.000 0.000 0.284 109 R C -1.854 174.498 176.300 0.087 0.000 1.167 109 R CA -0.476 55.678 56.100 0.089 0.000 1.000 109 R CB 1.506 31.849 30.300 0.070 0.000 1.229 109 R HN 1.037 nan 8.270 nan 0.000 0.416 110 A N 3.361 126.250 122.820 0.115 0.000 2.435 110 A HA 0.571 4.891 4.320 -0.000 0.000 0.304 110 A C -1.109 176.532 177.584 0.095 0.000 1.064 110 A CA -0.701 51.400 52.037 0.106 0.000 0.727 110 A CB 1.784 20.866 19.000 0.136 0.000 1.284 110 A HN 0.688 nan 8.150 nan 0.000 0.415 111 E N 1.245 121.475 120.200 0.049 0.000 2.141 111 E HA 0.435 4.785 4.350 -0.000 0.000 0.259 111 E C -1.328 175.232 176.600 -0.066 0.000 0.883 111 E CA -0.487 55.916 56.400 0.005 0.000 0.744 111 E CB 1.902 31.613 29.700 0.018 0.000 1.150 111 E HN 0.361 nan 8.360 nan 0.000 0.420 112 V N 4.829 124.610 119.914 -0.221 0.000 2.333 112 V HA 0.344 4.463 4.120 -0.000 0.000 0.274 112 V C -0.045 175.847 176.094 -0.336 0.000 1.028 112 V CA -0.356 61.739 62.300 -0.340 0.000 0.851 112 V CB 0.341 31.774 31.823 -0.649 0.000 1.000 112 V HN 0.636 nan 8.190 nan 0.000 0.456 113 K N 3.240 123.534 120.400 -0.175 0.000 2.578 113 K HA 0.610 4.930 4.320 -0.000 0.000 0.287 113 K C -1.510 175.043 176.600 -0.078 0.000 1.010 113 K CA -0.950 55.296 56.287 -0.069 0.000 0.889 113 K CB 1.433 33.930 32.500 -0.005 0.000 1.514 113 K HN 0.142 nan 8.250 nan 0.000 0.424 114 F N 1.863 121.791 119.950 -0.035 0.000 2.413 114 F HA 0.217 4.744 4.527 -0.000 0.000 0.359 114 F C -0.063 175.720 175.800 -0.029 0.000 1.122 114 F CA 0.006 57.981 58.000 -0.042 0.000 1.160 114 F CB 1.148 40.100 39.000 -0.080 0.000 1.146 114 F HN 0.382 nan 8.300 nan 0.000 0.514 115 E N 3.318 123.576 120.200 0.096 0.000 2.028 115 E HA 0.452 4.802 4.350 -0.000 0.000 0.266 115 E C 0.747 177.399 176.600 0.088 0.000 0.962 115 E CA -0.151 56.292 56.400 0.072 0.000 0.784 115 E CB 0.793 30.510 29.700 0.027 0.000 1.114 115 E HN 0.892 nan 8.360 nan 0.000 0.414 116 G N 4.040 112.902 108.800 0.102 0.000 2.509 116 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.256 116 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.256 116 G C 0.513 175.503 174.900 0.150 0.000 1.152 116 G CA 0.157 45.307 45.100 0.083 0.000 0.951 116 G HN 0.681 nan 8.290 nan 0.000 0.559 117 D N 0.937 121.411 120.400 0.123 0.000 2.339 117 D HA 0.136 4.776 4.640 -0.000 0.000 0.217 117 D C 1.094 177.534 176.300 0.234 0.000 1.050 117 D CA 1.522 55.621 54.000 0.165 0.000 0.856 117 D CB -0.023 40.821 40.800 0.073 0.000 0.922 117 D HN 0.888 nan 8.370 nan 0.000 0.518 118 T N -0.272 114.369 114.554 0.146 0.000 2.797 118 T HA 0.436 4.786 4.350 -0.000 0.000 0.279 118 T C -0.486 174.103 174.700 -0.185 0.000 0.991 118 T CA -0.950 61.154 62.100 0.007 0.000 0.979 118 T CB 1.682 70.546 68.868 -0.006 0.000 0.943 118 T HN 0.073 nan 8.240 nan 0.000 0.444 119 L N 5.532 126.515 121.223 -0.401 0.000 2.313 119 L HA 0.618 4.958 4.340 -0.000 0.000 0.282 119 L C -0.810 175.955 176.870 -0.175 0.000 1.092 119 L CA -0.220 54.288 54.840 -0.553 0.000 0.831 119 L CB 0.626 42.394 42.059 -0.484 0.000 1.159 119 L HN 0.600 nan 8.230 nan 0.000 0.442 120 V N 4.347 124.172 119.914 -0.148 0.000 2.459 120 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 120 V C -0.325 175.751 176.094 -0.031 0.000 1.029 120 V CA -0.755 61.512 62.300 -0.056 0.000 0.874 120 V CB 1.706 33.505 31.823 -0.039 0.000 0.985 120 V HN 0.771 nan 8.190 nan 0.000 0.438 121 N N 3.890 122.606 118.700 0.027 0.000 2.707 121 N HA 0.293 5.033 4.740 -0.000 0.000 0.235 121 N C -0.351 175.206 175.510 0.077 0.000 1.028 121 N CA -0.394 52.691 53.050 0.058 0.000 0.906 121 N CB 0.509 39.072 38.487 0.128 0.000 1.131 121 N HN 0.568 nan 8.380 nan 0.000 0.509 122 R N 3.280 123.809 120.500 0.048 0.000 2.202 122 R HA 0.432 4.772 4.340 -0.000 0.000 0.334 122 R C -0.317 176.020 176.300 0.062 0.000 1.036 122 R CA -0.286 55.845 56.100 0.051 0.000 0.878 122 R CB 0.663 30.981 30.300 0.031 0.000 1.067 122 R HN 0.507 nan 8.270 nan 0.000 0.457 123 I N 1.377 121.992 120.570 0.075 0.000 2.740 123 I HA 0.349 4.518 4.170 -0.000 0.000 0.303 123 I C -0.206 175.926 176.117 0.024 0.000 1.044 123 I CA -0.787 60.555 61.300 0.071 0.000 1.064 123 I CB 2.287 40.358 38.000 0.119 0.000 1.249 123 I HN 0.388 nan 8.210 nan 0.000 0.433 124 E N 4.892 125.097 120.200 0.009 0.000 2.260 124 E HA 0.559 4.909 4.350 -0.000 0.000 0.266 124 E C -1.476 175.102 176.600 -0.037 0.000 0.887 124 E CA -0.593 55.789 56.400 -0.031 0.000 0.777 124 E CB 3.045 32.739 29.700 -0.010 0.000 1.205 124 E HN 0.409 nan 8.360 nan 0.000 0.414 125 L N 2.534 123.695 121.223 -0.104 0.000 2.365 125 L HA 0.594 4.933 4.340 -0.000 0.000 0.273 125 L C -1.362 175.463 176.870 -0.074 0.000 1.000 125 L CA -0.600 54.180 54.840 -0.100 0.000 0.819 125 L CB 1.316 43.243 42.059 -0.221 0.000 1.284 125 L HN 0.348 nan 8.230 nan 0.000 0.418 126 K N 3.528 123.953 120.400 0.041 0.000 2.613 126 K HA 0.473 4.792 4.320 -0.000 0.000 0.248 126 K C -0.673 176.084 176.600 0.261 0.000 0.959 126 K CA -0.522 55.829 56.287 0.106 0.000 0.855 126 K CB 1.765 34.311 32.500 0.077 0.000 1.143 126 K HN 0.862 nan 8.250 nan 0.000 0.437 127 G N 4.476 113.508 108.800 0.386 0.000 2.356 127 G HA2 0.625 4.585 3.960 -0.000 0.000 0.298 127 G HA3 0.625 4.585 3.960 -0.000 0.000 0.298 127 G C -0.278 174.904 174.900 0.471 0.000 1.145 127 G CA -0.591 44.925 45.100 0.693 0.000 0.850 127 G HN 0.648 nan 8.290 nan 0.000 0.487 128 I N -1.467 119.310 120.570 0.344 0.000 2.918 128 I HA 0.524 4.694 4.170 -0.000 0.000 0.301 128 I C -0.842 175.150 176.117 -0.208 0.000 1.312 128 I CA -1.113 60.248 61.300 0.100 0.000 1.007 128 I CB 2.727 40.749 38.000 0.038 0.000 1.281 128 I HN 0.481 nan 8.210 nan 0.000 0.440 129 D N 1.321 121.646 120.400 -0.125 0.000 2.907 129 D HA -0.205 4.435 4.640 -0.000 0.000 0.226 129 D C -0.701 175.437 176.300 -0.271 0.000 1.141 129 D CA 1.062 54.958 54.000 -0.175 0.000 0.779 129 D CB -1.628 39.056 40.800 -0.193 0.000 1.095 129 D HN 0.434 nan 8.370 nan 0.000 0.430 130 F N 1.122 121.059 119.950 -0.022 0.000 2.427 130 F HA 0.239 4.766 4.527 0.000 0.000 0.352 130 F C 1.640 177.421 175.800 -0.032 0.000 1.100 130 F CA -0.281 57.687 58.000 -0.053 0.000 1.191 130 F CB 0.766 39.719 39.000 -0.077 0.000 1.128 130 F HN -0.384 nan 8.300 nan 0.000 0.533 131 K N 3.135 123.619 120.400 0.140 0.000 2.322 131 K HA 0.071 4.391 4.320 -0.000 0.000 0.283 131 K C 0.706 177.356 176.600 0.084 0.000 1.042 131 K CA -0.435 55.901 56.287 0.081 0.000 0.958 131 K CB 0.922 33.449 32.500 0.045 0.000 0.984 131 K HN 0.533 nan 8.250 nan 0.000 0.473 132 E N 1.996 122.236 120.200 0.066 0.000 2.204 132 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 132 E C 0.975 177.593 176.600 0.030 0.000 0.989 132 E CA 1.204 57.635 56.400 0.051 0.000 0.824 132 E CB 0.042 29.771 29.700 0.048 0.000 0.756 132 E HN 0.658 nan 8.360 nan 0.000 0.477 133 D N 0.103 120.519 120.400 0.028 0.000 2.323 133 D HA -0.013 4.627 4.640 -0.000 0.000 0.209 133 D C 1.167 177.478 176.300 0.018 0.000 0.973 133 D CA 0.281 54.293 54.000 0.019 0.000 0.874 133 D CB -0.105 40.705 40.800 0.017 0.000 0.930 133 D HN -0.044 nan 8.370 nan 0.000 0.521 134 G N 0.606 109.420 108.800 0.023 0.000 2.599 134 G HA2 0.042 4.002 3.960 -0.000 0.000 0.264 134 G HA3 0.042 4.002 3.960 -0.000 0.000 0.264 134 G C 0.576 175.473 174.900 -0.004 0.000 1.200 134 G CA -0.553 44.559 45.100 0.019 0.000 0.896 134 G HN 0.034 nan 8.290 nan 0.000 0.536 135 N N -0.465 118.228 118.700 -0.012 0.000 2.348 135 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 135 N C 1.659 177.091 175.510 -0.129 0.000 1.019 135 N CA 0.622 53.649 53.050 -0.039 0.000 0.880 135 N CB -0.030 38.451 38.487 -0.009 0.000 0.965 135 N HN 0.364 nan 8.380 nan 0.000 0.437 136 I N -0.189 120.255 120.570 -0.210 0.000 2.512 136 I HA -0.056 4.114 4.170 -0.000 0.000 0.247 136 I C 1.789 177.656 176.117 -0.417 0.000 1.094 136 I CA 0.656 61.698 61.300 -0.429 0.000 1.427 136 I CB -0.226 37.350 38.000 -0.708 0.000 1.149 136 I HN 0.127 nan 8.210 nan 0.000 0.438 137 L N 0.167 121.247 121.223 -0.240 0.000 2.240 137 L HA 0.101 4.440 4.340 -0.000 0.000 0.211 137 L C 2.144 179.053 176.870 0.064 0.000 1.106 137 L CA 1.454 56.222 54.840 -0.120 0.000 0.793 137 L CB -1.639 40.395 42.059 -0.042 0.000 0.927 137 L HN 0.345 nan 8.230 nan 0.000 0.446 138 G N -2.085 106.734 108.800 0.032 0.000 2.956 138 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.207 138 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.207 138 G C 0.219 175.196 174.900 0.128 0.000 1.162 138 G CA -0.238 44.900 45.100 0.064 0.000 0.796 138 G HN 0.570 nan 8.290 nan 0.000 0.527 139 H N -0.709 118.295 119.070 -0.109 0.000 2.527 139 H HA -0.151 4.405 4.556 -0.000 0.000 0.321 139 H C 1.529 176.827 175.328 -0.050 0.000 1.092 139 H CA 1.088 57.078 56.048 -0.097 0.000 1.118 139 H CB -1.211 28.493 29.762 -0.097 0.000 1.536 139 H HN 0.439 nan 8.280 nan 0.000 0.407 140 K N 0.138 120.558 120.400 0.034 0.000 2.426 140 K HA 0.143 4.463 4.320 -0.000 0.000 0.193 140 K C 0.431 177.054 176.600 0.037 0.000 1.028 140 K CA 0.143 56.450 56.287 0.034 0.000 1.047 140 K CB 0.577 33.089 32.500 0.020 0.000 0.821 140 K HN 0.314 nan 8.250 nan 0.000 0.513 141 L N 1.959 123.194 121.223 0.019 0.000 2.349 141 L HA 0.167 4.507 4.340 -0.000 0.000 0.275 141 L C 0.400 177.331 176.870 0.102 0.000 1.115 141 L CA -0.414 54.451 54.840 0.042 0.000 0.820 141 L CB 0.461 42.509 42.059 -0.018 0.000 1.135 141 L HN 0.050 nan 8.230 nan 0.000 0.445 142 E N 0.753 121.025 120.200 0.120 0.000 2.422 142 E HA -0.061 4.289 4.350 -0.000 0.000 0.260 142 E C -1.025 175.716 176.600 0.234 0.000 1.108 142 E CA -0.057 56.437 56.400 0.157 0.000 0.943 142 E CB 0.581 30.355 29.700 0.125 0.000 0.961 142 E HN 0.374 nan 8.360 nan 0.000 0.443 143 Y N 4.307 124.673 120.300 0.111 0.000 2.724 143 Y HA 0.137 4.687 4.550 0.001 0.000 0.332 143 Y C -0.806 175.178 175.900 0.139 0.000 1.276 143 Y CA -0.452 57.728 58.100 0.134 0.000 1.597 143 Y CB -0.660 37.863 38.460 0.106 0.000 1.584 143 Y HN 0.450 nan 8.280 nan 0.000 0.478 144 N N 1.664 120.373 118.700 0.015 0.000 2.927 144 N HA 0.312 5.052 4.740 -0.000 0.000 0.248 144 N C -2.438 173.177 175.510 0.176 0.000 1.443 144 N CA -0.908 52.161 53.050 0.032 0.000 0.870 144 N CB 1.173 39.704 38.487 0.074 0.000 1.444 144 N HN 0.179 nan 8.380 nan 0.000 0.519 145 Y N -0.313 119.990 120.300 0.005 0.000 2.513 145 Y HA 0.500 5.050 4.550 -0.000 0.000 0.340 145 Y C -0.932 174.993 175.900 0.042 0.000 1.055 145 Y CA -0.668 57.473 58.100 0.068 0.000 1.020 145 Y CB 1.827 40.325 38.460 0.063 0.000 1.301 145 Y HN 0.582 nan 8.280 nan 0.000 0.453 146 N N 0.970 119.595 118.700 -0.124 0.000 2.530 146 N HA 0.367 5.106 4.740 -0.000 0.000 0.283 146 N C -1.086 174.247 175.510 -0.294 0.000 1.238 146 N CA -0.668 52.276 53.050 -0.176 0.000 0.971 146 N CB 1.383 39.713 38.487 -0.261 0.000 1.195 146 N HN 0.437 nan 8.380 nan 0.000 0.583 147 S N -0.183 115.288 115.700 -0.381 0.000 2.545 147 S HA 0.262 4.732 4.470 -0.000 0.000 0.275 147 S C -0.638 173.513 174.600 -0.749 0.000 1.299 147 S CA -0.229 57.750 58.200 -0.368 0.000 1.048 147 S CB -0.019 63.059 63.200 -0.202 0.000 0.938 147 S HN 0.409 nan 8.310 nan 0.000 0.496 148 H N 0.980 120.007 119.070 -0.071 0.000 2.865 148 H HA 0.426 4.981 4.556 -0.000 0.000 0.372 148 H C -0.749 174.430 175.328 -0.247 0.000 1.173 148 H CA -0.861 55.101 56.048 -0.143 0.000 1.147 148 H CB 1.185 30.872 29.762 -0.125 0.000 1.805 148 H HN 0.547 nan 8.280 nan 0.000 0.553 149 N N 0.486 119.036 118.700 -0.249 0.000 2.417 149 N HA 0.319 5.059 4.740 -0.000 0.000 0.274 149 N C -1.225 173.860 175.510 -0.707 0.000 0.987 149 N CA -0.530 52.175 53.050 -0.575 0.000 0.912 149 N CB 2.006 39.863 38.487 -1.050 0.000 1.177 149 N HN 0.133 nan 8.380 nan 0.000 0.490 150 V N 3.946 123.467 119.914 -0.656 0.000 2.299 150 V HA 0.093 4.213 4.120 -0.000 0.000 0.255 150 V C -0.604 175.269 176.094 -0.369 0.000 1.100 150 V CA -0.413 61.489 62.300 -0.664 0.000 0.938 150 V CB -1.227 30.143 31.823 -0.756 0.000 1.139 150 V HN 0.593 nan 8.190 nan 0.000 0.490 151 Y N 4.942 125.246 120.300 0.006 0.000 2.650 151 Y HA 0.295 4.845 4.550 -0.000 0.000 0.342 151 Y C 0.540 176.452 175.900 0.020 0.000 1.110 151 Y CA -0.023 58.096 58.100 0.033 0.000 1.438 151 Y CB -0.008 38.477 38.460 0.041 0.000 1.181 151 Y HN 0.438 nan 8.280 nan 0.000 0.526 152 I N 2.809 123.382 120.570 0.006 0.000 2.392 152 I HA 0.413 4.583 4.170 -0.000 0.000 0.295 152 I C 0.231 176.342 176.117 -0.010 0.000 0.985 152 I CA -0.447 60.825 61.300 -0.047 0.000 1.221 152 I CB 1.915 39.797 38.000 -0.196 0.000 1.366 152 I HN 0.486 nan 8.210 nan 0.000 0.467 153 T N 4.280 118.845 114.554 0.019 0.000 2.909 153 T HA 0.702 5.052 4.350 -0.000 0.000 0.299 153 T C -0.662 174.027 174.700 -0.018 0.000 1.073 153 T CA -0.492 61.626 62.100 0.030 0.000 0.999 153 T CB 1.372 70.266 68.868 0.043 0.000 1.098 153 T HN 0.669 nan 8.240 nan 0.000 0.477 154 A N 2.492 125.307 122.820 -0.008 0.000 2.407 154 A HA 0.519 4.839 4.320 -0.000 0.000 0.248 154 A C -0.038 177.510 177.584 -0.059 0.000 1.082 154 A CA -0.187 51.816 52.037 -0.056 0.000 0.785 154 A CB 0.161 19.153 19.000 -0.015 0.000 1.020 154 A HN 0.806 nan 8.150 nan 0.000 0.489 155 D N 0.991 121.330 120.400 -0.100 0.000 2.412 155 D HA 0.198 4.837 4.640 -0.000 0.000 0.276 155 D C 0.838 177.099 176.300 -0.065 0.000 1.196 155 D CA -0.322 53.633 54.000 -0.074 0.000 0.905 155 D CB 0.426 41.170 40.800 -0.093 0.000 1.081 155 D HN 0.527 nan 8.370 nan 0.000 0.502 156 K N 1.199 121.578 120.400 -0.035 0.000 2.113 156 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 156 K C 1.445 178.040 176.600 -0.008 0.000 1.047 156 K CA 1.240 57.517 56.287 -0.017 0.000 0.928 156 K CB 0.329 32.827 32.500 -0.004 0.000 0.716 156 K HN 0.274 nan 8.250 nan 0.000 0.446 157 Q N 0.422 120.216 119.800 -0.009 0.000 2.245 157 Q HA -0.061 4.279 4.340 -0.000 0.000 0.201 157 Q C 0.895 176.897 176.000 0.003 0.000 0.955 157 Q CA 1.386 57.188 55.803 -0.001 0.000 0.870 157 Q CB 0.375 29.112 28.738 -0.002 0.000 0.945 157 Q HN -0.009 nan 8.270 nan 0.000 0.461 158 K N -0.052 120.345 120.400 -0.005 0.000 2.404 158 K HA 0.146 4.466 4.320 -0.000 0.000 0.194 158 K C -0.000 176.612 176.600 0.020 0.000 1.023 158 K CA 0.345 56.637 56.287 0.007 0.000 1.094 158 K CB 0.381 32.882 32.500 0.001 0.000 0.841 158 K HN 0.164 nan 8.250 nan 0.000 0.523 159 N N -0.570 118.137 118.700 0.011 0.000 2.776 159 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 159 N C -0.182 175.346 175.510 0.030 0.000 1.111 159 N CA 1.087 54.160 53.050 0.039 0.000 0.711 159 N CB -1.174 37.358 38.487 0.076 0.000 1.065 159 N HN 0.368 nan 8.380 nan 0.000 0.556 160 G N -0.958 107.761 108.800 -0.136 0.000 3.183 160 G HA2 0.768 4.728 3.960 -0.000 0.000 0.247 160 G HA3 0.768 4.728 3.960 -0.000 0.000 0.247 160 G C -0.328 174.184 174.900 -0.646 0.000 1.211 160 G CA -0.187 44.619 45.100 -0.490 0.000 0.835 160 G HN 0.569 nan 8.290 nan 0.000 0.604 161 I N -3.323 116.768 120.570 -0.800 0.000 3.145 161 I HA 0.853 5.023 4.170 -0.000 0.000 0.313 161 I C -0.975 174.989 176.117 -0.255 0.000 1.122 161 I CA -1.211 59.776 61.300 -0.520 0.000 0.987 161 I CB 2.488 40.081 38.000 -0.678 0.000 1.236 161 I HN 0.316 nan 8.210 nan 0.000 0.453 162 K N 1.676 122.004 120.400 -0.120 0.000 2.422 162 K HA 0.901 5.221 4.320 -0.000 0.000 0.251 162 K C -1.459 175.182 176.600 0.069 0.000 0.933 162 K CA -0.911 55.374 56.287 -0.003 0.000 0.798 162 K CB 2.377 34.885 32.500 0.014 0.000 1.238 162 K HN 0.898 nan 8.250 nan 0.000 0.428 163 A N 2.554 125.468 122.820 0.158 0.000 2.449 163 A HA 0.578 4.898 4.320 -0.000 0.000 0.302 163 A C -1.411 176.353 177.584 0.300 0.000 1.048 163 A CA -0.870 51.320 52.037 0.255 0.000 0.708 163 A CB 1.107 20.310 19.000 0.339 0.000 1.274 163 A HN 0.777 nan 8.150 nan 0.000 0.410 164 N N 1.024 119.936 118.700 0.353 0.000 2.295 164 N HA 0.782 5.522 4.740 -0.000 0.000 0.293 164 N C -1.694 174.065 175.510 0.415 0.000 1.040 164 N CA -0.119 53.073 53.050 0.236 0.000 0.840 164 N CB 2.409 41.014 38.487 0.196 0.000 1.468 164 N HN 0.682 nan 8.380 nan 0.000 0.478 165 F N -1.321 118.601 119.950 -0.046 0.000 2.746 165 F HA 0.428 4.955 4.527 -0.001 0.000 0.311 165 F C -1.644 174.051 175.800 -0.174 0.000 1.135 165 F CA -1.184 56.773 58.000 -0.072 0.000 0.954 165 F CB 0.903 39.829 39.000 -0.124 0.000 1.276 165 F HN 0.059 nan 8.300 nan 0.000 0.440 166 K N 3.587 123.981 120.400 -0.010 0.000 2.316 166 K HA 0.552 4.872 4.320 -0.000 0.000 0.267 166 K C -0.843 175.652 176.600 -0.175 0.000 1.025 166 K CA -0.703 55.505 56.287 -0.133 0.000 0.896 166 K CB 1.565 34.018 32.500 -0.079 0.000 1.124 166 K HN 0.476 nan 8.250 nan 0.000 0.451 167 I N 3.536 123.869 120.570 -0.396 0.000 2.496 167 I HA 0.117 4.287 4.170 -0.000 0.000 0.285 167 I C 0.423 176.250 176.117 -0.484 0.000 1.080 167 I CA -0.177 60.641 61.300 -0.803 0.000 1.404 167 I CB 0.725 38.266 38.000 -0.764 0.000 1.403 167 I HN 0.461 nan 8.210 nan 0.000 0.539 168 R N 5.758 126.120 120.500 -0.230 0.000 2.215 168 R HA 0.366 4.706 4.340 -0.000 0.000 0.336 168 R C -0.760 175.406 176.300 -0.224 0.000 0.996 168 R CA -0.546 55.489 56.100 -0.109 0.000 0.847 168 R CB 0.585 30.903 30.300 0.030 0.000 1.127 168 R HN 0.542 nan 8.270 nan 0.000 0.465 169 H N 1.556 120.605 119.070 -0.035 0.000 2.594 169 H HA 0.191 4.747 4.556 0.000 0.000 0.304 169 H C -0.325 175.009 175.328 0.010 0.000 1.068 169 H CA -0.787 55.248 56.048 -0.021 0.000 1.308 169 H CB 0.886 30.688 29.762 0.066 0.000 1.409 169 H HN 0.302 nan 8.280 nan 0.000 0.460 170 N N 3.462 122.237 118.700 0.126 0.000 2.458 170 N HA 0.084 4.824 4.740 -0.000 0.000 0.270 170 N C -0.361 175.206 175.510 0.095 0.000 1.102 170 N CA -0.269 52.832 53.050 0.086 0.000 0.967 170 N CB 0.646 39.167 38.487 0.058 0.000 1.078 170 N HN 0.428 nan 8.380 nan 0.000 0.471 171 I N 1.724 122.340 120.570 0.077 0.000 2.488 171 I HA 0.083 4.252 4.170 -0.000 0.000 0.299 171 I C 1.965 178.116 176.117 0.056 0.000 0.984 171 I CA -0.513 60.826 61.300 0.066 0.000 1.250 171 I CB 1.025 39.059 38.000 0.057 0.000 1.389 171 I HN 0.642 nan 8.210 nan 0.000 0.488 172 E N 3.849 124.082 120.200 0.054 0.000 2.160 172 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 172 E C 0.712 177.334 176.600 0.038 0.000 0.991 172 E CA 1.745 58.174 56.400 0.049 0.000 0.810 172 E CB -0.125 29.604 29.700 0.048 0.000 0.742 172 E HN 0.740 nan 8.360 nan 0.000 0.466 173 D N 0.159 120.579 120.400 0.033 0.000 2.312 173 D HA -0.030 4.610 4.640 -0.000 0.000 0.211 173 D C 1.468 177.784 176.300 0.026 0.000 0.964 173 D CA 1.312 55.328 54.000 0.027 0.000 0.877 173 D CB 0.189 41.004 40.800 0.024 0.000 0.924 173 D HN 0.442 nan 8.370 nan 0.000 0.515 174 G N -0.018 108.800 108.800 0.030 0.000 2.205 174 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.180 174 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.180 174 G C 0.363 175.279 174.900 0.027 0.000 1.004 174 G CA 0.306 45.422 45.100 0.027 0.000 0.670 174 G HN 0.745 nan 8.290 nan 0.000 0.496 175 S N -0.841 114.878 115.700 0.032 0.000 2.686 175 S HA 0.817 5.287 4.470 -0.000 0.000 0.270 175 S C -0.079 174.547 174.600 0.043 0.000 1.194 175 S CA -0.220 58.000 58.200 0.033 0.000 0.990 175 S CB 2.414 65.634 63.200 0.033 0.000 1.029 175 S HN 1.033 nan 8.310 nan 0.000 0.560 176 V N 1.777 121.718 119.914 0.045 0.000 2.531 176 V HA 0.466 4.586 4.120 -0.000 0.000 0.301 176 V C -0.724 175.415 176.094 0.075 0.000 1.034 176 V CA -0.614 61.720 62.300 0.058 0.000 0.865 176 V CB 1.454 33.298 31.823 0.035 0.000 0.995 176 V HN 0.935 nan 8.190 nan 0.000 0.424 177 Q N 4.767 124.642 119.800 0.125 0.000 2.360 177 Q HA 0.435 4.774 4.340 -0.000 0.000 0.254 177 Q C -1.196 174.912 176.000 0.179 0.000 0.975 177 Q CA -0.264 55.643 55.803 0.172 0.000 0.912 177 Q CB 0.970 29.846 28.738 0.230 0.000 1.212 177 Q HN 0.531 nan 8.270 nan 0.000 0.452 178 L N 3.098 124.379 121.223 0.097 0.000 2.331 178 L HA 0.649 4.989 4.340 -0.000 0.000 0.278 178 L C -0.181 176.661 176.870 -0.047 0.000 1.106 178 L CA -0.245 54.596 54.840 0.001 0.000 0.824 178 L CB 0.547 42.593 42.059 -0.022 0.000 1.142 178 L HN 0.810 nan 8.230 nan 0.000 0.443 179 A N 3.328 126.032 122.820 -0.193 0.000 2.285 179 A HA 0.396 4.715 4.320 -0.000 0.000 0.310 179 A C -0.339 177.028 177.584 -0.361 0.000 1.266 179 A CA -0.644 51.129 52.037 -0.439 0.000 0.832 179 A CB 0.379 19.082 19.000 -0.495 0.000 1.163 179 A HN 0.654 nan 8.150 nan 0.000 0.499 180 D N 2.109 122.231 120.400 -0.464 0.000 2.339 180 D HA 0.270 4.909 4.640 -0.000 0.000 0.241 180 D C -0.684 175.115 176.300 -0.834 0.000 1.183 180 D CA 0.393 54.052 54.000 -0.569 0.000 0.859 180 D CB 0.465 40.956 40.800 -0.514 0.000 1.067 180 D HN 0.560 nan 8.370 nan 0.000 0.484 181 H N 2.115 120.556 119.070 -1.048 0.000 2.489 181 H HA 0.281 4.837 4.556 -0.000 0.000 0.322 181 H C -0.713 174.036 175.328 -0.964 0.000 1.091 181 H CA -0.206 55.237 56.048 -1.009 0.000 1.291 181 H CB 0.532 29.418 29.762 -1.460 0.000 1.436 181 H HN 0.287 nan 8.280 nan 0.000 0.480 182 Y N 1.284 121.479 120.300 -0.175 0.000 2.426 182 Y HA 0.241 4.790 4.550 -0.000 0.000 0.325 182 Y C 0.291 176.178 175.900 -0.022 0.000 0.989 182 Y CA -0.706 57.347 58.100 -0.078 0.000 1.284 182 Y CB 1.131 39.551 38.460 -0.068 0.000 1.104 182 Y HN 0.572 nan 8.280 nan 0.000 0.481 183 Q N 2.567 122.455 119.800 0.147 0.000 2.204 183 Q HA 0.608 4.948 4.340 -0.000 0.000 0.254 183 Q C -1.283 174.805 176.000 0.148 0.000 0.981 183 Q CA -0.831 55.077 55.803 0.176 0.000 0.897 183 Q CB 2.116 31.017 28.738 0.271 0.000 1.273 183 Q HN 0.770 nan 8.270 nan 0.000 0.464 184 Q N 1.786 121.666 119.800 0.134 0.000 2.352 184 Q HA 0.390 4.729 4.340 -0.000 0.000 0.270 184 Q C -2.007 174.048 176.000 0.092 0.000 1.006 184 Q CA -0.557 55.288 55.803 0.071 0.000 0.880 184 Q CB 1.724 30.497 28.738 0.059 0.000 1.392 184 Q HN 0.707 nan 8.270 nan 0.000 0.401 185 N N 0.968 119.661 118.700 -0.012 0.000 2.249 185 N HA 0.634 5.374 4.740 -0.000 0.000 0.296 185 N C -1.783 173.697 175.510 -0.050 0.000 1.051 185 N CA -0.356 52.726 53.050 0.053 0.000 0.815 185 N CB 2.382 40.861 38.487 -0.012 0.000 1.487 185 N HN 0.583 nan 8.380 nan 0.000 0.475 186 T N -1.654 113.029 114.554 0.215 0.000 2.933 186 T HA 0.593 4.943 4.350 -0.000 0.000 0.305 186 T C -3.100 171.846 174.700 0.409 0.000 1.092 186 T CA -1.949 60.292 62.100 0.235 0.000 1.008 186 T CB 2.336 71.285 68.868 0.135 0.000 1.102 186 T HN 0.159 nan 8.240 nan 0.000 0.469 187 P HA 0.258 nan 4.420 nan 0.000 0.270 187 P C 0.299 177.715 177.300 0.194 0.000 1.223 187 P CA -0.409 62.865 63.100 0.291 0.000 0.785 187 P CB 1.175 33.000 31.700 0.208 0.000 0.923 188 I N -0.197 120.465 120.570 0.154 0.000 3.339 188 I HA 0.126 4.296 4.170 -0.000 0.000 0.285 188 I C 1.576 177.740 176.117 0.078 0.000 1.201 188 I CA 0.401 61.764 61.300 0.106 0.000 1.434 188 I CB -0.362 37.691 38.000 0.089 0.000 1.152 188 I HN 0.385 nan 8.210 nan 0.000 0.443 189 G N 0.347 109.190 108.800 0.072 0.000 2.420 189 G HA2 0.069 4.029 3.960 -0.000 0.000 0.284 189 G HA3 0.069 4.029 3.960 -0.000 0.000 0.284 189 G C 0.197 175.126 174.900 0.049 0.000 1.177 189 G CA -0.286 44.844 45.100 0.050 0.000 0.841 189 G HN 0.098 nan 8.290 nan 0.000 0.527 190 D N 1.196 121.618 120.400 0.037 0.000 2.264 190 D HA -0.063 4.577 4.640 -0.000 0.000 0.208 190 D C 1.797 178.113 176.300 0.027 0.000 0.966 190 D CA 0.833 54.853 54.000 0.032 0.000 0.864 190 D CB 0.117 40.932 40.800 0.024 0.000 0.933 190 D HN 0.459 nan 8.370 nan 0.000 0.499 191 G N 2.469 111.281 108.800 0.021 0.000 2.484 191 G HA2 0.155 4.115 3.960 -0.000 0.000 0.235 191 G HA3 0.155 4.115 3.960 -0.000 0.000 0.235 191 G C -2.123 172.786 174.900 0.015 0.000 1.282 191 G CA -0.684 44.422 45.100 0.011 0.000 0.857 191 G HN 0.027 nan 8.290 nan 0.000 0.571 192 P HA 0.334 nan 4.420 nan 0.000 0.278 192 P C -0.081 177.217 177.300 -0.003 0.000 1.238 192 P CA -0.252 62.855 63.100 0.013 0.000 0.794 192 P CB 1.555 33.260 31.700 0.007 0.000 0.955 193 V N 0.434 120.358 119.914 0.017 0.000 3.019 193 V HA 0.549 4.669 4.120 -0.000 0.000 0.317 193 V C -0.260 175.846 176.094 0.020 0.000 1.094 193 V CA -1.256 61.037 62.300 -0.011 0.000 1.000 193 V CB 1.566 33.395 31.823 0.011 0.000 1.060 193 V HN 0.290 nan 8.190 nan 0.000 0.443 194 L N 2.595 123.808 121.223 -0.017 0.000 2.276 194 L HA 0.524 4.864 4.340 -0.000 0.000 0.286 194 L C -0.633 176.291 176.870 0.091 0.000 1.061 194 L CA -0.303 54.531 54.840 -0.010 0.000 0.807 194 L CB 1.069 43.071 42.059 -0.095 0.000 1.177 194 L HN 0.513 nan 8.230 nan 0.000 0.429 195 L N 5.744 127.006 121.223 0.065 0.000 2.305 195 L HA 0.512 4.852 4.340 -0.000 0.000 0.284 195 L C -2.014 174.910 176.870 0.090 0.000 1.013 195 L CA -1.732 53.153 54.840 0.074 0.000 0.819 195 L CB 1.846 43.931 42.059 0.043 0.000 1.227 195 L HN 0.417 nan 8.230 nan 0.000 0.417 196 P HA 0.224 nan 4.420 nan 0.000 0.279 196 P C -1.395 176.044 177.300 0.232 0.000 1.252 196 P CA -0.581 62.687 63.100 0.281 0.000 0.811 196 P CB 1.371 33.282 31.700 0.351 0.000 1.035 197 D N 1.102 121.654 120.400 0.254 0.000 2.225 197 D HA 0.124 4.763 4.640 -0.000 0.000 0.249 197 D C 0.100 176.450 176.300 0.083 0.000 1.052 197 D CA -0.280 53.775 54.000 0.092 0.000 0.909 197 D CB 0.189 41.008 40.800 0.031 0.000 1.186 197 D HN 0.220 nan 8.370 nan 0.000 0.431 198 N N 2.683 121.442 118.700 0.098 0.000 2.291 198 N HA -0.088 4.652 4.740 -0.000 0.000 0.281 198 N C 0.087 175.698 175.510 0.168 0.000 1.388 198 N CA 0.753 53.880 53.050 0.129 0.000 0.920 198 N CB -0.224 38.318 38.487 0.092 0.000 1.276 198 N HN 0.444 nan 8.380 nan 0.000 0.493 199 H N -0.039 119.060 119.070 0.048 0.000 2.960 199 H HA 0.561 5.117 4.556 -0.000 0.000 0.303 199 H C -0.892 174.530 175.328 0.156 0.000 1.412 199 H CA -0.919 55.142 56.048 0.022 0.000 1.227 199 H CB 0.804 30.490 29.762 -0.126 0.000 1.912 199 H HN 0.385 nan 8.280 nan 0.000 0.583 200 Y N -0.740 119.471 120.300 -0.148 0.000 2.581 200 Y HA 0.618 5.168 4.550 -0.000 0.000 0.345 200 Y C -1.561 174.175 175.900 -0.273 0.000 1.036 200 Y CA -1.544 56.354 58.100 -0.336 0.000 1.042 200 Y CB 1.334 39.494 38.460 -0.500 0.000 1.289 200 Y HN 0.471 nan 8.280 nan 0.000 0.471 201 L N 3.119 124.296 121.223 -0.077 0.000 2.264 201 L HA 0.398 4.738 4.340 -0.000 0.000 0.289 201 L C 0.275 177.146 176.870 0.000 0.000 1.044 201 L CA -0.771 54.013 54.840 -0.092 0.000 0.807 201 L CB 1.607 43.585 42.059 -0.135 0.000 1.192 201 L HN 0.836 nan 8.230 nan 0.000 0.425 202 S N 2.676 118.424 115.700 0.080 0.000 2.405 202 S HA 0.294 4.764 4.470 -0.000 0.000 0.291 202 S C -0.016 174.588 174.600 0.007 0.000 1.137 202 S CA -0.508 57.744 58.200 0.088 0.000 1.061 202 S CB 0.253 63.547 63.200 0.157 0.000 1.001 202 S HN 0.677 nan 8.310 nan 0.000 0.507 203 T N 3.547 118.080 114.554 -0.034 0.000 2.863 203 T HA 0.599 4.949 4.350 -0.000 0.000 0.285 203 T C -0.978 173.750 174.700 0.046 0.000 1.009 203 T CA -0.660 61.442 62.100 0.005 0.000 0.989 203 T CB 1.407 70.244 68.868 -0.052 0.000 1.004 203 T HN 0.693 nan 8.240 nan 0.000 0.455 204 Q N 1.862 121.725 119.800 0.105 0.000 2.372 204 Q HA 0.690 5.030 4.340 -0.000 0.000 0.273 204 Q C -1.232 174.875 176.000 0.178 0.000 1.078 204 Q CA -0.950 54.931 55.803 0.130 0.000 0.806 204 Q CB 2.717 31.525 28.738 0.117 0.000 1.332 204 Q HN 0.789 nan 8.270 nan 0.000 0.435 205 S N 0.529 116.346 115.700 0.196 0.000 2.569 205 S HA 0.883 5.353 4.470 -0.000 0.000 0.280 205 S C -1.514 173.174 174.600 0.147 0.000 1.111 205 S CA -0.868 57.418 58.200 0.143 0.000 0.887 205 S CB 1.947 65.152 63.200 0.009 0.000 1.095 205 S HN 0.648 nan 8.310 nan 0.000 0.476 206 A N 2.306 125.178 122.820 0.086 0.000 2.411 206 A HA 0.662 4.982 4.320 -0.000 0.000 0.285 206 A C -1.039 176.541 177.584 -0.006 0.000 1.129 206 A CA -0.622 51.452 52.037 0.061 0.000 0.736 206 A CB 0.448 19.499 19.000 0.084 0.000 1.186 206 A HN 0.734 nan 8.150 nan 0.000 0.445 207 L N 2.832 124.002 121.223 -0.089 0.000 2.290 207 L HA 0.596 4.936 4.340 -0.000 0.000 0.284 207 L C 0.789 177.599 176.870 -0.099 0.000 1.078 207 L CA -0.214 54.481 54.840 -0.242 0.000 0.815 207 L CB 1.199 42.822 42.059 -0.725 0.000 1.162 207 L HN 0.866 nan 8.230 nan 0.000 0.435 208 S N 3.087 118.831 115.700 0.072 0.000 2.851 208 S HA 0.708 5.178 4.470 -0.000 0.000 0.317 208 S C -0.897 173.833 174.600 0.217 0.000 1.144 208 S CA -1.028 57.295 58.200 0.205 0.000 0.862 208 S CB 2.654 65.916 63.200 0.102 0.000 1.259 208 S HN 0.421 nan 8.310 nan 0.000 0.564 209 K N 1.183 121.653 120.400 0.118 0.000 2.427 209 K HA 0.418 4.738 4.320 -0.000 0.000 0.252 209 K C -1.818 174.901 176.600 0.199 0.000 0.931 209 K CA -0.469 55.846 56.287 0.046 0.000 0.793 209 K CB 1.813 34.285 32.500 -0.048 0.000 1.211 209 K HN 0.770 nan 8.250 nan 0.000 0.426 210 D N 4.188 124.842 120.400 0.422 0.000 2.336 210 D HA 0.107 4.746 4.640 -0.000 0.000 0.249 210 D C -1.337 175.025 176.300 0.104 0.000 1.213 210 D CA -1.994 52.090 54.000 0.140 0.000 0.870 210 D CB 1.186 41.973 40.800 -0.021 0.000 1.076 210 D HN 0.115 nan 8.370 nan 0.000 0.483 211 P HA -0.114 nan 4.420 nan 0.000 0.222 211 P C 0.537 177.845 177.300 0.014 0.000 1.147 211 P CA 0.789 63.915 63.100 0.043 0.000 0.790 211 P CB 0.281 31.999 31.700 0.030 0.000 0.780 212 N N -0.264 118.429 118.700 -0.012 0.000 2.449 212 N HA -0.033 4.707 4.740 -0.000 0.000 0.191 212 N C 0.148 175.616 175.510 -0.070 0.000 1.161 212 N CA -0.052 52.977 53.050 -0.034 0.000 0.863 212 N CB 0.074 38.538 38.487 -0.038 0.000 0.980 212 N HN 0.122 nan 8.380 nan 0.000 0.458 213 E N 0.457 120.595 120.200 -0.104 0.000 2.155 213 E HA 0.180 4.530 4.350 -0.000 0.000 0.264 213 E C -0.070 176.460 176.600 -0.117 0.000 0.886 213 E CA -0.442 55.831 56.400 -0.212 0.000 0.752 213 E CB 1.080 30.435 29.700 -0.576 0.000 1.133 213 E HN -0.184 nan 8.360 nan 0.000 0.414 214 K N 2.268 122.624 120.400 -0.072 0.000 2.296 214 K HA 0.153 4.473 4.320 -0.000 0.000 0.200 214 K C 0.172 176.790 176.600 0.030 0.000 1.048 214 K CA 0.412 56.694 56.287 -0.008 0.000 0.966 214 K CB 0.152 32.647 32.500 -0.008 0.000 0.754 214 K HN 0.325 nan 8.250 nan 0.000 0.466 215 R N 1.029 121.534 120.500 0.008 0.000 2.637 215 R HA 0.087 4.426 4.340 -0.000 0.000 0.269 215 R C -0.358 176.089 176.300 0.246 0.000 1.089 215 R CA -0.368 55.787 56.100 0.093 0.000 1.177 215 R CB 0.272 30.617 30.300 0.075 0.000 1.091 215 R HN -0.051 nan 8.270 nan 0.000 0.540 216 D N 1.646 122.219 120.400 0.287 0.000 2.371 216 D HA 0.041 4.681 4.640 -0.000 0.000 0.256 216 D C -0.595 176.091 176.300 0.643 0.000 1.193 216 D CA 0.350 54.610 54.000 0.434 0.000 0.881 216 D CB 0.325 41.350 40.800 0.375 0.000 1.143 216 D HN 0.502 nan 8.370 nan 0.000 0.473 217 H N 1.709 120.916 119.070 0.227 0.000 2.960 217 H HA 0.594 5.150 4.556 0.000 0.000 0.338 217 H C -1.468 173.307 175.328 -0.923 0.000 1.261 217 H CA -1.273 54.630 56.048 -0.241 0.000 1.136 217 H CB 0.932 30.607 29.762 -0.145 0.000 1.875 217 H HN 0.424 nan 8.280 nan 0.000 0.550 218 M N 1.695 120.690 119.600 -1.009 0.000 2.322 218 M HA 0.429 4.909 4.480 -0.000 0.000 0.286 218 M C -2.118 174.104 176.300 -0.130 0.000 1.111 218 M CA -0.782 54.146 55.300 -0.620 0.000 0.941 218 M CB 2.117 34.343 32.600 -0.624 0.000 1.671 218 M HN 0.362 nan 8.290 nan 0.000 0.470 219 V N 5.439 125.339 119.914 -0.023 0.000 2.328 219 V HA 0.437 4.557 4.120 -0.000 0.000 0.278 219 V C -0.859 175.246 176.094 0.019 0.000 1.021 219 V CA -0.675 61.621 62.300 -0.007 0.000 0.838 219 V CB 1.373 33.208 31.823 0.020 0.000 0.999 219 V HN 0.744 nan 8.190 nan 0.000 0.447 220 L N 6.889 128.138 121.223 0.042 0.000 2.287 220 L HA 0.554 4.894 4.340 -0.000 0.000 0.287 220 L C -0.838 176.021 176.870 -0.019 0.000 1.022 220 L CA 0.069 54.944 54.840 0.060 0.000 0.814 220 L CB 1.134 43.337 42.059 0.239 0.000 1.217 220 L HN 0.401 nan 8.230 nan 0.000 0.420 221 L N 5.254 126.462 121.223 -0.025 0.000 2.305 221 L HA 0.574 4.914 4.340 -0.000 0.000 0.284 221 L C -0.553 176.294 176.870 -0.038 0.000 1.013 221 L CA -0.160 54.650 54.840 -0.050 0.000 0.819 221 L CB 1.486 43.563 42.059 0.031 0.000 1.227 221 L HN 0.766 nan 8.230 nan 0.000 0.417 222 E N 3.127 123.220 120.200 -0.178 0.000 2.331 222 E HA 0.500 4.850 4.350 -0.000 0.000 0.275 222 E C -1.876 174.477 176.600 -0.411 0.000 0.895 222 E CA -0.504 55.818 56.400 -0.130 0.000 0.753 222 E CB 2.065 31.713 29.700 -0.087 0.000 1.216 222 E HN 0.287 nan 8.360 nan 0.000 0.434 223 F N 2.621 122.579 119.950 0.013 0.000 2.493 223 F HA 0.471 4.997 4.527 -0.000 0.000 0.329 223 F C -0.671 175.135 175.800 0.010 0.000 1.126 223 F CA -0.668 57.345 58.000 0.022 0.000 0.937 223 F CB 1.919 40.932 39.000 0.023 0.000 1.146 223 F HN 0.129 nan 8.300 nan 0.000 0.442 224 V N 2.319 122.312 119.914 0.131 0.000 2.525 224 V HA 0.616 4.736 4.120 -0.000 0.000 0.299 224 V C -0.542 175.579 176.094 0.044 0.000 1.034 224 V CA -0.585 61.747 62.300 0.054 0.000 0.863 224 V CB 1.891 33.712 31.823 -0.004 0.000 0.999 224 V HN 0.766 nan 8.190 nan 0.000 0.423 225 T N 3.633 118.183 114.554 -0.006 0.000 2.928 225 T HA 0.662 5.012 4.350 -0.000 0.000 0.296 225 T C 0.068 174.653 174.700 -0.193 0.000 1.000 225 T CA -0.249 61.809 62.100 -0.070 0.000 0.989 225 T CB 1.699 70.559 68.868 -0.013 0.000 1.005 225 T HN 1.010 nan 8.240 nan 0.000 0.442 226 A N 2.604 125.194 122.820 -0.383 0.000 2.477 226 A HA 0.811 5.131 4.320 -0.000 0.000 0.246 226 A C 0.418 177.740 177.584 -0.436 0.000 1.078 226 A CA -0.029 51.679 52.037 -0.548 0.000 0.770 226 A CB -0.081 18.177 19.000 -1.236 0.000 1.011 226 A HN 1.259 nan 8.150 nan 0.000 0.494 227 A N 0.493 122.982 122.820 -0.551 0.000 2.536 227 A HA 0.777 5.097 4.320 -0.000 0.000 0.293 227 A C 0.628 177.701 177.584 -0.851 0.000 1.119 227 A CA 0.008 51.669 52.037 -0.627 0.000 0.654 227 A CB -0.035 18.584 19.000 -0.635 0.000 1.291 227 A HN 2.628 nan 8.150 nan 0.000 0.439 228 G N -1.336 107.160 108.800 -0.506 0.000 2.176 228 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.232 228 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.232 228 G C -0.086 174.794 174.900 -0.033 0.000 0.986 228 G CA 0.319 45.322 45.100 -0.162 0.000 0.643 228 G HN 1.159 nan 8.290 nan 0.000 0.522 229 I N 2.510 123.052 120.570 -0.047 0.000 2.410 229 I HA 0.357 4.527 4.170 -0.000 0.000 0.286 229 I C 1.020 177.202 176.117 0.108 0.000 1.009 229 I CA -0.344 60.959 61.300 0.005 0.000 1.111 229 I CB 1.739 39.683 38.000 -0.093 0.000 1.262 229 I HN 0.255 nan 8.210 nan 0.000 0.443 230 T N 0.000 114.584 114.554 0.051 0.000 3.816 230 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 230 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 230 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658