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 1hq5_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.701 176.600 0.169 0.000 0.988 6 K CA 0.000 56.355 56.287 0.114 0.000 0.838 6 K CB 0.000 32.602 32.500 0.169 0.000 1.064 7 P HA 0.573 nan 4.420 nan 0.000 0.287 7 P C -0.784 176.508 177.300 -0.013 0.000 1.290 7 P CA -0.726 62.416 63.100 0.070 0.000 0.889 7 P CB 1.409 33.126 31.700 0.028 0.000 1.190 8 I N 0.581 121.081 120.570 -0.118 0.000 2.525 8 I HA 0.369 4.539 4.170 -0.000 0.000 0.301 8 I C 0.346 176.367 176.117 -0.159 0.000 0.992 8 I CA -0.544 60.592 61.300 -0.273 0.000 1.162 8 I CB 1.624 39.274 38.000 -0.583 0.000 1.332 8 I HN 0.399 nan 8.210 nan 0.000 0.458 9 E N 5.632 125.755 120.200 -0.129 0.000 2.279 9 E HA 0.416 4.766 4.350 -0.000 0.000 0.252 9 E C -1.457 175.114 176.600 -0.048 0.000 0.894 9 E CA -0.599 55.765 56.400 -0.060 0.000 0.785 9 E CB 1.002 30.690 29.700 -0.020 0.000 1.237 9 E HN 0.340 nan 8.360 nan 0.000 0.418 10 I N 5.422 125.970 120.570 -0.036 0.000 2.416 10 I HA 0.230 4.400 4.170 -0.000 0.000 0.288 10 I C -0.222 175.908 176.117 0.021 0.000 1.051 10 I CA 0.158 61.450 61.300 -0.014 0.000 1.375 10 I CB 0.747 38.737 38.000 -0.015 0.000 1.407 10 I HN 0.561 nan 8.210 nan 0.000 0.516 11 I N 5.960 126.532 120.570 0.003 0.000 2.411 11 I HA 0.404 4.574 4.170 -0.000 0.000 0.284 11 I C 0.612 176.736 176.117 0.012 0.000 1.012 11 I CA -0.543 60.740 61.300 -0.029 0.000 1.119 11 I CB 1.505 39.440 38.000 -0.108 0.000 1.261 11 I HN 0.662 nan 8.210 nan 0.000 0.448 12 G N 4.448 113.266 108.800 0.030 0.000 2.403 12 G HA2 0.539 4.499 3.960 -0.000 0.000 0.259 12 G HA3 0.539 4.499 3.960 -0.000 0.000 0.259 12 G C -0.134 174.822 174.900 0.094 0.000 1.244 12 G CA -0.297 44.839 45.100 0.059 0.000 0.849 12 G HN 0.754 nan 8.290 nan 0.000 0.532 13 A N 4.660 127.599 122.820 0.199 0.000 2.978 13 A HA 0.609 4.929 4.320 -0.000 0.000 0.341 13 A C -2.123 175.756 177.584 0.492 0.000 1.105 13 A CA -1.266 51.037 52.037 0.443 0.000 0.819 13 A CB 1.185 20.406 19.000 0.368 0.000 1.080 13 A HN 0.483 nan 8.150 nan 0.000 0.476 14 P HA 0.135 nan 4.420 nan 0.000 0.235 14 P C -0.882 176.689 177.300 0.451 0.000 1.765 14 P CA 0.351 63.669 63.100 0.363 0.000 1.034 14 P CB -0.554 31.296 31.700 0.250 0.000 1.984 15 F N 2.060 122.075 119.950 0.108 0.000 2.508 15 F HA 0.406 4.933 4.527 -0.000 0.000 0.325 15 F C 1.063 176.833 175.800 -0.050 0.000 1.090 15 F CA -0.427 57.509 58.000 -0.107 0.000 0.945 15 F CB 2.178 40.895 39.000 -0.471 0.000 1.156 15 F HN 0.062 nan 8.300 nan 0.000 0.463 16 S N 2.214 117.492 115.700 -0.703 0.000 2.744 16 S HA 0.155 4.625 4.470 -0.000 0.000 0.265 16 S C 0.779 175.010 174.600 -0.614 0.000 1.065 16 S CA -0.392 57.525 58.200 -0.471 0.000 1.191 16 S CB -0.030 63.019 63.200 -0.252 0.000 1.150 16 S HN 0.509 nan 8.310 nan 0.000 0.646 17 K N 2.003 121.715 120.400 -1.147 0.000 2.616 17 K HA 0.182 4.502 4.320 -0.000 0.000 0.192 17 K C 1.423 177.846 176.600 -0.293 0.000 1.031 17 K CA 0.740 56.636 56.287 -0.652 0.000 1.004 17 K CB -0.723 31.426 32.500 -0.584 0.000 0.810 17 K HN 0.591 nan 8.250 nan 0.000 0.497 18 G N 0.818 109.477 108.800 -0.235 0.000 3.042 18 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.212 18 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.212 18 G C 0.246 174.982 174.900 -0.274 0.000 1.166 18 G CA 0.066 45.146 45.100 -0.033 0.000 0.767 18 G HN 0.387 nan 8.290 nan 0.000 0.546 19 Q N -2.385 117.207 119.800 -0.348 0.000 2.782 19 Q HA 0.451 4.791 4.340 -0.000 0.000 0.308 19 Q C -2.708 173.147 176.000 -0.242 0.000 0.883 19 Q CA -1.303 54.227 55.803 -0.456 0.000 0.755 19 Q CB 0.902 29.162 28.738 -0.797 0.000 1.454 19 Q HN -0.126 nan 8.270 nan 0.000 0.452 20 P HA -0.065 nan 4.420 nan 0.000 0.214 20 P C -0.669 176.579 177.300 -0.087 0.000 1.162 20 P CA 1.121 64.159 63.100 -0.103 0.000 0.879 20 P CB 0.155 31.816 31.700 -0.065 0.000 0.786 21 R N -0.010 120.446 120.500 -0.073 0.000 2.370 21 R HA 0.299 4.639 4.340 -0.000 0.000 0.309 21 R C 1.552 177.814 176.300 -0.063 0.000 1.059 21 R CA 0.315 56.385 56.100 -0.050 0.000 0.981 21 R CB -0.072 30.215 30.300 -0.022 0.000 0.972 21 R HN 0.137 nan 8.270 nan 0.000 0.437 22 G N 2.109 110.876 108.800 -0.054 0.000 2.712 22 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.212 22 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.212 22 G C 1.336 176.217 174.900 -0.031 0.000 1.142 22 G CA 0.325 45.389 45.100 -0.059 0.000 0.789 22 G HN 0.750 nan 8.290 nan 0.000 0.535 23 G N 1.279 110.070 108.800 -0.015 0.000 2.462 23 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 23 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 23 G C 1.900 176.807 174.900 0.012 0.000 1.121 23 G CA 1.714 46.816 45.100 0.003 0.000 0.758 23 G HN 0.641 nan 8.290 nan 0.000 0.559 24 V N -0.755 119.165 119.914 0.009 0.000 2.568 24 V HA -0.203 3.917 4.120 -0.000 0.000 0.253 24 V C 2.206 178.326 176.094 0.043 0.000 1.072 24 V CA 2.200 64.516 62.300 0.027 0.000 1.084 24 V CB -0.813 31.027 31.823 0.028 0.000 0.676 24 V HN 0.535 nan 8.190 nan 0.000 0.469 25 E N 0.883 121.102 120.200 0.031 0.000 2.333 25 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 25 E C 1.826 178.471 176.600 0.075 0.000 1.007 25 E CA 1.193 57.634 56.400 0.067 0.000 0.845 25 E CB -0.247 29.482 29.700 0.049 0.000 0.766 25 E HN 0.690 nan 8.360 nan 0.000 0.507 26 K N 0.225 120.656 120.400 0.051 0.000 2.404 26 K HA 0.077 4.397 4.320 -0.000 0.000 0.194 26 K C 1.920 178.548 176.600 0.046 0.000 1.023 26 K CA 0.266 56.580 56.287 0.046 0.000 1.094 26 K CB 0.535 33.054 32.500 0.032 0.000 0.841 26 K HN 0.098 nan 8.250 nan 0.000 0.523 27 G N 2.939 111.771 108.800 0.053 0.000 2.446 27 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 27 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 27 G C -1.039 173.889 174.900 0.047 0.000 1.168 27 G CA 0.633 45.762 45.100 0.048 0.000 0.771 27 G HN 0.196 nan 8.290 nan 0.000 0.551 28 P HA -0.062 nan 4.420 nan 0.000 0.215 28 P C 2.183 179.507 177.300 0.039 0.000 1.153 28 P CA 2.127 65.260 63.100 0.055 0.000 0.853 28 P CB -0.120 31.626 31.700 0.076 0.000 0.788 29 A N -0.384 122.460 122.820 0.039 0.000 1.929 29 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 29 A C 2.272 179.870 177.584 0.023 0.000 1.176 29 A CA 1.708 53.762 52.037 0.028 0.000 0.628 29 A CB -1.503 17.514 19.000 0.028 0.000 0.816 29 A HN 0.175 nan 8.150 nan 0.000 0.444 30 A N -0.279 122.556 122.820 0.025 0.000 1.969 30 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 30 A C 2.098 179.692 177.584 0.018 0.000 1.169 30 A CA 1.298 53.347 52.037 0.021 0.000 0.635 30 A CB -0.502 18.511 19.000 0.023 0.000 0.810 30 A HN 0.455 nan 8.150 nan 0.000 0.445 31 L N -1.154 120.080 121.223 0.018 0.000 2.141 31 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 31 L C 2.793 179.670 176.870 0.011 0.000 1.094 31 L CA 0.998 55.846 54.840 0.013 0.000 0.763 31 L CB -0.354 41.712 42.059 0.012 0.000 0.908 31 L HN 0.330 nan 8.230 nan 0.000 0.437 32 R N 0.017 120.524 120.500 0.012 0.000 2.119 32 R HA -0.138 4.202 4.340 -0.000 0.000 0.222 32 R C 2.173 178.477 176.300 0.007 0.000 1.088 32 R CA 0.812 56.917 56.100 0.009 0.000 0.984 32 R CB -0.103 30.203 30.300 0.010 0.000 0.884 32 R HN 0.227 nan 8.270 nan 0.000 0.447 33 K N 0.806 121.212 120.400 0.010 0.000 2.288 33 K HA 0.003 4.323 4.320 -0.000 0.000 0.201 33 K C 1.524 178.129 176.600 0.008 0.000 1.048 33 K CA 0.938 57.230 56.287 0.009 0.000 0.956 33 K CB 0.148 32.654 32.500 0.010 0.000 0.746 33 K HN 0.085 nan 8.250 nan 0.000 0.461 34 A N 0.176 123.002 122.820 0.009 0.000 2.238 34 A HA 0.227 4.546 4.320 -0.000 0.000 0.208 34 A C 1.162 178.751 177.584 0.008 0.000 1.177 34 A CA 0.584 52.627 52.037 0.010 0.000 0.804 34 A CB -0.402 18.605 19.000 0.012 0.000 0.823 34 A HN 0.482 nan 8.150 nan 0.000 0.482 35 G N -1.200 107.603 108.800 0.006 0.000 2.132 35 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.228 35 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.228 35 G C 0.689 175.590 174.900 0.002 0.000 1.000 35 G CA 0.503 45.605 45.100 0.004 0.000 0.693 35 G HN 0.808 nan 8.290 nan 0.000 0.515 36 L N 0.561 121.785 121.223 0.002 0.000 1.978 36 L HA -0.087 4.252 4.340 -0.000 0.000 0.218 36 L C 2.869 179.735 176.870 -0.007 0.000 1.075 36 L CA 3.095 57.935 54.840 -0.000 0.000 0.767 36 L CB -0.862 41.197 42.059 -0.000 0.000 0.890 36 L HN 0.369 nan 8.230 nan 0.000 0.434 37 V N -0.372 119.535 119.914 -0.011 0.000 2.343 37 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 37 V C 2.566 178.649 176.094 -0.018 0.000 1.051 37 V CA 1.863 64.150 62.300 -0.021 0.000 1.036 37 V CB -0.806 31.006 31.823 -0.019 0.000 0.654 37 V HN 0.452 nan 8.190 nan 0.000 0.451 38 E N 0.549 120.743 120.200 -0.010 0.000 2.038 38 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 38 E C 2.223 178.820 176.600 -0.004 0.000 1.000 38 E CA 1.339 57.735 56.400 -0.007 0.000 0.803 38 E CB -0.363 29.335 29.700 -0.003 0.000 0.750 38 E HN 0.556 nan 8.360 nan 0.000 0.448 39 K N 0.200 120.599 120.400 -0.001 0.000 2.103 39 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 39 K C 2.139 178.742 176.600 0.006 0.000 1.048 39 K CA 0.905 57.194 56.287 0.004 0.000 0.930 39 K CB -0.208 32.296 32.500 0.007 0.000 0.716 39 K HN 0.118 nan 8.250 nan 0.000 0.444 40 L N 0.961 122.182 121.223 -0.004 0.000 2.291 40 L HA -0.135 4.205 4.340 -0.000 0.000 0.214 40 L C 1.890 178.752 176.870 -0.013 0.000 1.120 40 L CA 1.085 55.916 54.840 -0.015 0.000 0.799 40 L CB -0.089 41.931 42.059 -0.066 0.000 0.925 40 L HN 0.137 nan 8.230 nan 0.000 0.446 41 K N -0.228 120.165 120.400 -0.012 0.000 2.459 41 K HA -0.056 4.264 4.320 -0.000 0.000 0.193 41 K C 1.322 177.926 176.600 0.006 0.000 1.030 41 K CA 0.467 56.751 56.287 -0.006 0.000 1.026 41 K CB 0.206 32.699 32.500 -0.011 0.000 0.809 41 K HN 0.396 nan 8.250 nan 0.000 0.504 42 E N 0.569 120.775 120.200 0.009 0.000 2.447 42 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 42 E C 0.935 177.544 176.600 0.016 0.000 1.028 42 E CA 0.367 56.773 56.400 0.010 0.000 0.876 42 E CB 0.328 30.033 29.700 0.008 0.000 0.885 42 E HN 0.307 nan 8.360 nan 0.000 0.500 43 T N -0.147 114.428 114.554 0.036 0.000 2.889 43 T HA -0.010 4.340 4.350 -0.000 0.000 0.340 43 T C 1.202 175.928 174.700 0.044 0.000 1.145 43 T CA -0.160 61.975 62.100 0.060 0.000 0.986 43 T CB 0.508 69.466 68.868 0.151 0.000 1.461 43 T HN 0.156 nan 8.240 nan 0.000 0.541 44 E N -1.273 118.947 120.200 0.033 0.000 2.479 44 E HA 0.135 4.485 4.350 -0.000 0.000 0.193 44 E C -0.614 175.885 176.600 -0.168 0.000 1.049 44 E CA -0.299 56.044 56.400 -0.094 0.000 0.870 44 E CB -0.269 29.325 29.700 -0.177 0.000 0.944 44 E HN 0.645 nan 8.360 nan 0.000 0.492 45 Y N 1.034 121.323 120.300 -0.018 0.000 2.453 45 Y HA 0.320 4.870 4.550 -0.000 0.000 0.326 45 Y C 0.482 176.338 175.900 -0.073 0.000 1.186 45 Y CA -1.321 56.748 58.100 -0.052 0.000 1.200 45 Y CB 0.851 39.237 38.460 -0.123 0.000 1.247 45 Y HN -0.090 nan 8.280 nan 0.000 0.482 46 N N 1.018 119.782 118.700 0.107 0.000 2.434 46 N HA 0.307 5.047 4.740 -0.000 0.000 0.272 46 N C -1.349 174.159 175.510 -0.002 0.000 1.040 46 N CA -0.196 52.873 53.050 0.032 0.000 0.956 46 N CB 1.761 40.260 38.487 0.020 0.000 1.108 46 N HN 0.236 nan 8.380 nan 0.000 0.481 47 V N 3.012 122.907 119.914 -0.032 0.000 2.398 47 V HA 0.392 4.511 4.120 -0.000 0.000 0.286 47 V C 0.498 176.561 176.094 -0.052 0.000 1.026 47 V CA -0.694 61.561 62.300 -0.074 0.000 0.868 47 V CB 1.689 33.458 31.823 -0.090 0.000 0.982 47 V HN 0.462 nan 8.190 nan 0.000 0.443 48 R N 2.485 122.952 120.500 -0.056 0.000 2.562 48 R HA 0.425 4.765 4.340 -0.000 0.000 0.298 48 R C -1.366 174.919 176.300 -0.024 0.000 0.961 48 R CA -0.565 55.516 56.100 -0.032 0.000 0.881 48 R CB 1.902 32.191 30.300 -0.019 0.000 1.159 48 R HN 0.735 nan 8.270 nan 0.000 0.450 49 D N 2.027 122.419 120.400 -0.014 0.000 2.464 49 D HA 0.075 4.715 4.640 -0.000 0.000 0.243 49 D C 1.027 177.341 176.300 0.022 0.000 1.104 49 D CA -0.198 53.804 54.000 0.004 0.000 0.883 49 D CB 0.450 41.244 40.800 -0.010 0.000 1.050 49 D HN 0.560 nan 8.370 nan 0.000 0.524 50 H N 3.637 122.683 119.070 -0.039 0.000 2.352 50 H HA -0.063 4.493 4.556 -0.000 0.000 0.299 50 H C 0.888 176.189 175.328 -0.045 0.000 1.097 50 H CA 2.206 58.230 56.048 -0.041 0.000 1.311 50 H CB 0.395 30.132 29.762 -0.040 0.000 1.377 50 H HN 0.653 nan 8.280 nan 0.000 0.504 51 G N 0.121 109.002 108.800 0.135 0.000 2.409 51 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.421 51 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.421 51 G C -1.555 173.415 174.900 0.117 0.000 1.259 51 G CA -0.116 45.026 45.100 0.070 0.000 1.011 51 G HN 0.398 nan 8.290 nan 0.000 0.497 52 D N -0.002 120.425 120.400 0.044 0.000 2.175 52 D HA 0.600 5.240 4.640 -0.000 0.000 0.248 52 D C 0.795 177.039 176.300 -0.093 0.000 1.047 52 D CA -0.349 53.647 54.000 -0.006 0.000 0.883 52 D CB 1.408 42.203 40.800 -0.009 0.000 1.180 52 D HN 0.515 nan 8.370 nan 0.000 0.438 53 L N 1.306 122.364 121.223 -0.275 0.000 2.439 53 L HA 0.355 4.695 4.340 -0.000 0.000 0.269 53 L C 0.366 176.827 176.870 -0.683 0.000 1.179 53 L CA -0.506 54.008 54.840 -0.544 0.000 0.828 53 L CB 0.649 42.148 42.059 -0.933 0.000 1.106 53 L HN 0.441 nan 8.230 nan 0.000 0.467 54 A N 4.095 126.634 122.820 -0.468 0.000 2.478 54 A HA 0.460 4.780 4.320 -0.000 0.000 0.327 54 A C -0.707 176.709 177.584 -0.280 0.000 1.431 54 A CA -0.428 51.438 52.037 -0.285 0.000 1.014 54 A CB -0.519 18.402 19.000 -0.131 0.000 1.143 54 A HN 0.413 nan 8.150 nan 0.000 0.532 55 F N 2.394 122.366 119.950 0.037 0.000 2.472 55 F HA 0.307 4.834 4.527 -0.000 0.000 0.364 55 F C 0.897 176.725 175.800 0.047 0.000 1.090 55 F CA -0.599 57.424 58.000 0.038 0.000 1.188 55 F CB 1.100 40.180 39.000 0.133 0.000 1.105 55 F HN 0.436 nan 8.300 nan 0.000 0.536 56 V N 0.921 120.962 119.914 0.211 0.000 2.439 56 V HA 0.241 4.361 4.120 -0.000 0.000 0.271 56 V C -0.055 176.119 176.094 0.134 0.000 1.040 56 V CA -0.678 61.693 62.300 0.119 0.000 1.002 56 V CB 0.625 32.481 31.823 0.055 0.000 1.000 56 V HN 0.586 nan 8.190 nan 0.000 0.477 57 D N 3.906 124.377 120.400 0.118 0.000 2.256 57 D HA 0.390 5.030 4.640 -0.000 0.000 0.250 57 D C -0.328 176.014 176.300 0.070 0.000 1.093 57 D CA -0.194 53.870 54.000 0.108 0.000 0.882 57 D CB 1.915 42.769 40.800 0.090 0.000 1.185 57 D HN 0.522 nan 8.370 nan 0.000 0.437 58 V N 7.333 127.287 119.914 0.067 0.000 2.304 58 V HA 0.180 4.300 4.120 -0.000 0.000 0.269 58 V C -0.988 175.133 176.094 0.045 0.000 1.036 58 V CA -1.078 61.252 62.300 0.049 0.000 0.840 58 V CB 1.021 32.871 31.823 0.045 0.000 1.036 58 V HN 0.598 nan 8.190 nan 0.000 0.466 59 P HA -0.171 nan 4.420 nan 0.000 0.213 59 P C 0.313 177.634 177.300 0.035 0.000 1.176 59 P CA 1.211 64.331 63.100 0.033 0.000 0.919 59 P CB 0.161 31.878 31.700 0.028 0.000 0.791 60 N N 1.773 120.495 118.700 0.037 0.000 2.448 60 N HA 0.082 4.822 4.740 -0.000 0.000 0.250 60 N C -0.414 175.127 175.510 0.051 0.000 1.136 60 N CA 0.336 53.410 53.050 0.041 0.000 0.953 60 N CB -0.065 38.445 38.487 0.039 0.000 1.251 60 N HN 0.140 nan 8.380 nan 0.000 0.502 61 D N 0.790 121.224 120.400 0.056 0.000 2.735 61 D HA 0.131 4.771 4.640 -0.000 0.000 0.291 61 D C -0.591 175.758 176.300 0.081 0.000 1.205 61 D CA -0.233 53.811 54.000 0.072 0.000 0.777 61 D CB 0.358 41.199 40.800 0.068 0.000 1.234 61 D HN 0.048 nan 8.370 nan 0.000 0.520 62 S N 1.458 117.211 115.700 0.087 0.000 2.585 62 S HA 0.367 4.837 4.470 -0.000 0.000 0.273 62 S C -2.260 172.414 174.600 0.124 0.000 1.339 62 S CA -0.771 57.482 58.200 0.089 0.000 1.028 62 S CB 0.858 64.106 63.200 0.081 0.000 0.906 62 S HN 0.315 nan 8.310 nan 0.000 0.528 63 P HA 0.054 nan 4.420 nan 0.000 0.265 63 P C -0.744 176.670 177.300 0.189 0.000 1.193 63 P CA -0.116 63.065 63.100 0.135 0.000 0.765 63 P CB 0.159 31.906 31.700 0.078 0.000 0.823 64 F N 4.801 124.807 119.950 0.093 0.000 2.423 64 F HA 0.148 4.675 4.527 -0.000 0.000 0.356 64 F C 1.269 177.117 175.800 0.080 0.000 1.170 64 F CA 0.313 58.373 58.000 0.100 0.000 1.163 64 F CB -0.713 38.373 39.000 0.142 0.000 1.318 64 F HN 0.538 nan 8.300 nan 0.000 0.569 65 Q N 2.820 122.439 119.800 -0.302 0.000 1.936 65 Q HA -0.382 3.958 4.340 -0.000 0.000 0.357 65 Q C 1.166 177.102 176.000 -0.107 0.000 0.853 65 Q CA 2.324 57.953 55.803 -0.290 0.000 0.966 65 Q CB -1.456 26.994 28.738 -0.479 0.000 2.301 65 Q HN 0.781 nan 8.270 nan 0.000 0.757 66 I N 0.447 120.971 120.570 -0.076 0.000 3.854 66 I HA 0.159 4.329 4.170 -0.000 0.000 0.312 66 I C 0.161 176.307 176.117 0.049 0.000 1.273 66 I CA 0.083 61.377 61.300 -0.010 0.000 1.298 66 I CB 0.928 38.917 38.000 -0.018 0.000 1.071 66 I HN 0.140 nan 8.210 nan 0.000 0.428 67 V N 3.741 123.718 119.914 0.105 0.000 2.529 67 V HA 0.032 4.152 4.120 -0.000 0.000 0.292 67 V C 0.129 176.326 176.094 0.172 0.000 1.028 67 V CA 0.210 62.617 62.300 0.178 0.000 1.074 67 V CB 0.244 32.258 31.823 0.319 0.000 0.958 67 V HN 0.227 nan 8.190 nan 0.000 0.481 68 K N 4.001 124.479 120.400 0.130 0.000 2.098 68 K HA 0.397 4.717 4.320 -0.000 0.000 0.258 68 K C 0.502 177.176 176.600 0.125 0.000 0.973 68 K CA -0.792 55.558 56.287 0.104 0.000 0.898 68 K CB 0.519 33.050 32.500 0.052 0.000 1.057 68 K HN 0.663 nan 8.250 nan 0.000 0.447 69 N N 0.906 119.671 118.700 0.108 0.000 2.708 69 N HA -0.157 4.583 4.740 -0.000 0.000 0.251 69 N C -1.871 173.741 175.510 0.171 0.000 1.017 69 N CA 0.529 53.646 53.050 0.112 0.000 0.742 69 N CB -1.149 37.378 38.487 0.067 0.000 0.943 69 N HN 0.561 nan 8.380 nan 0.000 0.539 70 P HA -0.208 nan 4.420 nan 0.000 0.214 70 P C 1.291 178.686 177.300 0.159 0.000 1.163 70 P CA 1.478 64.767 63.100 0.314 0.000 0.889 70 P CB 0.066 31.968 31.700 0.337 0.000 0.790 71 R N -0.101 120.454 120.500 0.092 0.000 2.092 71 R HA -0.008 4.332 4.340 -0.000 0.000 0.231 71 R C 2.661 178.951 176.300 -0.017 0.000 1.119 71 R CA 1.490 57.592 56.100 0.004 0.000 0.970 71 R CB -0.886 29.437 30.300 0.037 0.000 0.864 71 R HN 0.226 nan 8.270 nan 0.000 0.440 72 S N 0.509 116.244 115.700 0.059 0.000 2.383 72 S HA -0.062 4.408 4.470 -0.000 0.000 0.227 72 S C 2.130 176.806 174.600 0.127 0.000 1.026 72 S CA 1.032 59.300 58.200 0.113 0.000 0.981 72 S CB -0.027 63.274 63.200 0.169 0.000 0.818 72 S HN 0.063 nan 8.310 nan 0.000 0.472 73 V N 1.605 121.613 119.914 0.157 0.000 2.379 73 V HA -0.043 4.076 4.120 -0.000 0.000 0.245 73 V C 2.607 178.538 176.094 -0.273 0.000 1.044 73 V CA 1.802 64.157 62.300 0.091 0.000 1.036 73 V CB -1.362 30.643 31.823 0.303 0.000 0.664 73 V HN 0.573 nan 8.190 nan 0.000 0.453 74 G N -0.376 108.081 108.800 -0.573 0.000 2.443 74 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 74 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 74 G C 1.616 176.339 174.900 -0.295 0.000 1.131 74 G CA 1.022 45.540 45.100 -0.969 0.000 0.775 74 G HN 0.430 nan 8.290 nan 0.000 0.547 75 K N 0.946 121.183 120.400 -0.272 0.000 2.067 75 K HA 0.316 4.636 4.320 -0.000 0.000 0.203 75 K C 2.728 179.159 176.600 -0.281 0.000 1.048 75 K CA 1.175 57.316 56.287 -0.244 0.000 0.954 75 K CB -0.664 31.757 32.500 -0.132 0.000 0.737 75 K HN 0.092 nan 8.250 nan 0.000 0.444 76 A N 1.226 123.850 122.820 -0.328 0.000 1.948 76 A HA -0.199 4.120 4.320 -0.000 0.000 0.220 76 A C 1.898 179.249 177.584 -0.388 0.000 1.177 76 A CA 1.977 53.736 52.037 -0.463 0.000 0.636 76 A CB -0.653 17.481 19.000 -1.443 0.000 0.815 76 A HN 0.397 nan 8.150 nan 0.000 0.449 77 N N -0.909 117.573 118.700 -0.364 0.000 2.354 77 N HA -0.096 4.644 4.740 -0.000 0.000 0.179 77 N C 1.729 176.984 175.510 -0.425 0.000 1.021 77 N CA 1.109 54.068 53.050 -0.151 0.000 0.887 77 N CB -0.121 38.481 38.487 0.192 0.000 0.974 77 N HN 0.776 nan 8.380 nan 0.000 0.437 78 E N 1.146 120.802 120.200 -0.907 0.000 2.150 78 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 78 E C 1.568 177.739 176.600 -0.716 0.000 0.985 78 E CA 0.815 56.252 56.400 -1.604 0.000 0.814 78 E CB 0.251 28.959 29.700 -1.653 0.000 0.752 78 E HN 0.380 nan 8.360 nan 0.000 0.466 79 Q N 0.254 119.813 119.800 -0.403 0.000 1.967 79 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 79 Q C 2.379 178.286 176.000 -0.156 0.000 0.985 79 Q CA 1.360 57.036 55.803 -0.210 0.000 0.839 79 Q CB -0.296 28.391 28.738 -0.085 0.000 0.906 79 Q HN 0.249 nan 8.270 nan 0.000 0.423 80 L N 1.124 122.302 121.223 -0.075 0.000 2.051 80 L HA -0.241 4.099 4.340 -0.000 0.000 0.214 80 L C 2.185 179.032 176.870 -0.039 0.000 1.076 80 L CA 2.335 57.161 54.840 -0.023 0.000 0.758 80 L CB -0.945 41.151 42.059 0.061 0.000 0.890 80 L HN 0.210 nan 8.230 nan 0.000 0.433 81 A N -0.823 121.956 122.820 -0.068 0.000 1.933 81 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 81 A C 2.412 179.987 177.584 -0.016 0.000 1.175 81 A CA 1.817 53.861 52.037 0.011 0.000 0.628 81 A CB -1.078 17.956 19.000 0.056 0.000 0.814 81 A HN 0.611 nan 8.150 nan 0.000 0.444 82 A N -0.878 121.886 122.820 -0.093 0.000 2.014 82 A HA 0.144 4.463 4.320 -0.000 0.000 0.218 82 A C 2.133 179.689 177.584 -0.048 0.000 1.163 82 A CA 1.531 53.527 52.037 -0.067 0.000 0.652 82 A CB -0.498 18.439 19.000 -0.104 0.000 0.808 82 A HN 0.339 nan 8.150 nan 0.000 0.449 83 V N -0.827 119.044 119.914 -0.072 0.000 2.446 83 V HA -0.134 3.986 4.120 -0.000 0.000 0.244 83 V C 2.513 178.569 176.094 -0.064 0.000 1.039 83 V CA 1.598 63.842 62.300 -0.094 0.000 1.045 83 V CB -0.405 31.287 31.823 -0.219 0.000 0.681 83 V HN 0.330 nan 8.190 nan 0.000 0.459 84 V N 0.584 120.479 119.914 -0.032 0.000 2.358 84 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 84 V C 2.726 178.835 176.094 0.026 0.000 1.047 84 V CA 2.006 64.309 62.300 0.006 0.000 1.035 84 V CB -1.015 30.848 31.823 0.066 0.000 0.658 84 V HN 0.543 nan 8.190 nan 0.000 0.452 85 A N -0.284 122.562 122.820 0.043 0.000 1.972 85 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 85 A C 2.175 179.774 177.584 0.026 0.000 1.169 85 A CA 1.989 54.057 52.037 0.051 0.000 0.635 85 A CB -0.435 18.599 19.000 0.055 0.000 0.810 85 A HN 0.528 nan 8.150 nan 0.000 0.446 86 E N -0.014 120.193 120.200 0.012 0.000 2.107 86 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 86 E C 2.191 178.800 176.600 0.016 0.000 0.982 86 E CA 1.927 58.334 56.400 0.012 0.000 0.809 86 E CB -0.437 29.269 29.700 0.010 0.000 0.756 86 E HN 0.701 nan 8.360 nan 0.000 0.459 87 T N -1.807 112.754 114.554 0.012 0.000 2.896 87 T HA -0.062 4.288 4.350 -0.000 0.000 0.263 87 T C 1.713 176.425 174.700 0.020 0.000 1.050 87 T CA 0.585 62.694 62.100 0.014 0.000 1.140 87 T CB -0.149 68.719 68.868 0.000 0.000 0.877 87 T HN -0.013 nan 8.240 nan 0.000 0.457 88 Q N 1.241 121.054 119.800 0.021 0.000 2.167 88 Q HA 0.029 4.369 4.340 -0.000 0.000 0.202 88 Q C 2.225 178.255 176.000 0.050 0.000 0.970 88 Q CA 1.259 57.096 55.803 0.056 0.000 0.855 88 Q CB -0.333 28.452 28.738 0.078 0.000 0.911 88 Q HN 0.670 nan 8.270 nan 0.000 0.438 89 K N 0.658 121.070 120.400 0.020 0.000 2.211 89 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 89 K C 0.701 177.312 176.600 0.018 0.000 1.050 89 K CA 0.825 57.114 56.287 0.004 0.000 0.945 89 K CB 0.217 32.719 32.500 0.003 0.000 0.732 89 K HN 0.058 nan 8.250 nan 0.000 0.451 90 N N 0.470 119.186 118.700 0.027 0.000 2.327 90 N HA 0.059 4.799 4.740 -0.000 0.000 0.231 90 N C -0.064 175.471 175.510 0.042 0.000 1.130 90 N CA 0.747 53.814 53.050 0.029 0.000 0.845 90 N CB 0.953 39.454 38.487 0.024 0.000 1.073 90 N HN 0.387 nan 8.380 nan 0.000 0.496 91 G N 1.567 110.405 108.800 0.063 0.000 2.341 91 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.292 91 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.292 91 G C 0.334 175.277 174.900 0.073 0.000 1.021 91 G CA 1.208 46.359 45.100 0.086 0.000 0.905 91 G HN 0.493 nan 8.290 nan 0.000 0.508 92 T N -2.209 112.378 114.554 0.055 0.000 2.912 92 T HA 0.730 5.080 4.350 -0.000 0.000 0.288 92 T C 0.295 175.002 174.700 0.012 0.000 1.030 92 T CA -1.142 60.976 62.100 0.031 0.000 1.020 92 T CB 2.034 70.908 68.868 0.009 0.000 1.056 92 T HN 0.476 nan 8.240 nan 0.000 0.480 93 I N 3.465 124.030 120.570 -0.008 0.000 2.337 93 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 93 I C 0.955 177.046 176.117 -0.044 0.000 1.046 93 I CA -0.613 60.677 61.300 -0.016 0.000 1.324 93 I CB 1.037 39.058 38.000 0.035 0.000 1.409 93 I HN 0.836 nan 8.210 nan 0.000 0.494 94 S N 5.991 121.656 115.700 -0.058 0.000 2.528 94 S HA 0.431 4.901 4.470 -0.000 0.000 0.277 94 S C -0.314 174.286 174.600 -0.000 0.000 1.297 94 S CA -0.721 57.456 58.200 -0.039 0.000 1.052 94 S CB 1.429 64.603 63.200 -0.044 0.000 0.917 94 S HN 0.365 nan 8.310 nan 0.000 0.492 95 V N 4.382 124.298 119.914 0.004 0.000 2.327 95 V HA 0.260 4.380 4.120 -0.000 0.000 0.272 95 V C -0.343 175.767 176.094 0.028 0.000 1.019 95 V CA -0.739 61.583 62.300 0.037 0.000 0.814 95 V CB 1.131 32.979 31.823 0.043 0.000 1.040 95 V HN 0.857 nan 8.190 nan 0.000 0.440 96 V N 6.482 126.420 119.914 0.041 0.000 2.432 96 V HA 0.361 4.481 4.120 -0.000 0.000 0.271 96 V C 0.118 176.245 176.094 0.054 0.000 1.046 96 V CA -0.232 62.102 62.300 0.056 0.000 0.945 96 V CB 1.391 33.271 31.823 0.095 0.000 0.992 96 V HN 0.604 nan 8.190 nan 0.000 0.471 97 L N 5.322 126.579 121.223 0.058 0.000 2.264 97 L HA 0.628 4.968 4.340 -0.000 0.000 0.289 97 L C 0.923 177.846 176.870 0.088 0.000 1.044 97 L CA -0.147 54.726 54.840 0.054 0.000 0.807 97 L CB 1.099 43.185 42.059 0.045 0.000 1.192 97 L HN 0.726 nan 8.230 nan 0.000 0.425 98 G N 1.600 110.446 108.800 0.077 0.000 2.504 98 G HA2 0.478 4.438 3.960 -0.000 0.000 0.288 98 G HA3 0.478 4.438 3.960 -0.000 0.000 0.288 98 G C 0.625 175.593 174.900 0.114 0.000 1.182 98 G CA 0.018 45.185 45.100 0.112 0.000 0.894 98 G HN 0.743 nan 8.290 nan 0.000 0.521 99 G N 0.208 109.097 108.800 0.148 0.000 1.851 99 G HA2 0.054 4.014 3.960 -0.000 0.000 0.924 99 G HA3 0.054 4.014 3.960 -0.000 0.000 0.924 99 G C 0.371 175.348 174.900 0.129 0.000 1.218 99 G CA 0.869 46.048 45.100 0.131 0.000 1.202 99 G HN 0.981 nan 8.290 nan 0.000 0.584 100 D N -3.138 117.356 120.400 0.157 0.000 2.360 100 D HA 0.139 4.779 4.640 -0.000 0.000 0.242 100 D C 0.926 177.404 176.300 0.296 0.000 1.184 100 D CA -0.240 53.893 54.000 0.221 0.000 0.930 100 D CB 0.456 41.372 40.800 0.193 0.000 1.161 100 D HN 0.511 nan 8.370 nan 0.000 0.447 101 H N -0.993 118.223 119.070 0.243 0.000 2.567 101 H HA -0.079 4.477 4.556 -0.000 0.000 0.276 101 H C 1.546 177.038 175.328 0.274 0.000 1.016 101 H CA 0.468 56.646 56.048 0.218 0.000 1.186 101 H CB 0.354 30.244 29.762 0.213 0.000 1.351 101 H HN 0.496 nan 8.280 nan 0.000 0.605 102 S N -0.304 115.642 115.700 0.410 0.000 2.474 102 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 102 S C 1.821 176.573 174.600 0.253 0.000 0.997 102 S CA 0.468 58.858 58.200 0.315 0.000 0.949 102 S CB -0.051 63.334 63.200 0.309 0.000 0.766 102 S HN 0.315 nan 8.310 nan 0.000 0.517 103 M N 1.357 121.106 119.600 0.248 0.000 2.619 103 M HA 0.301 4.780 4.480 -0.000 0.000 0.251 103 M C 2.205 178.638 176.300 0.222 0.000 1.106 103 M CA 0.535 55.929 55.300 0.156 0.000 1.086 103 M CB -1.660 31.016 32.600 0.127 0.000 1.465 103 M HN 0.572 nan 8.290 nan 0.000 0.506 104 A N 0.330 123.335 122.820 0.307 0.000 2.014 104 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 104 A C 2.209 179.965 177.584 0.285 0.000 1.163 104 A CA 0.745 52.977 52.037 0.325 0.000 0.652 104 A CB -0.553 18.670 19.000 0.371 0.000 0.808 104 A HN 0.429 nan 8.150 nan 0.000 0.449 105 I N -0.310 120.422 120.570 0.271 0.000 2.127 105 I HA -0.234 3.936 4.170 -0.000 0.000 0.241 105 I C 2.677 178.974 176.117 0.299 0.000 1.075 105 I CA 1.435 62.884 61.300 0.248 0.000 1.334 105 I CB -0.604 37.529 38.000 0.223 0.000 1.040 105 I HN 0.400 nan 8.210 nan 0.000 0.405 106 G N -0.717 108.276 108.800 0.322 0.000 2.421 106 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 106 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 106 G C 1.753 176.793 174.900 0.233 0.000 1.143 106 G CA 0.866 46.166 45.100 0.333 0.000 0.784 106 G HN 0.374 nan 8.290 nan 0.000 0.541 107 S N 0.280 116.109 115.700 0.215 0.000 2.348 107 S HA -0.053 4.416 4.470 -0.000 0.000 0.221 107 S C 2.398 177.127 174.600 0.216 0.000 1.033 107 S CA 1.139 59.478 58.200 0.232 0.000 1.010 107 S CB -0.276 63.101 63.200 0.295 0.000 0.891 107 S HN 0.344 nan 8.310 nan 0.000 0.442 108 I N 0.950 121.570 120.570 0.082 0.000 2.286 108 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 108 I C 2.629 178.791 176.117 0.075 0.000 1.104 108 I CA 0.918 62.154 61.300 -0.105 0.000 1.397 108 I CB -0.598 37.281 38.000 -0.202 0.000 1.072 108 I HN 0.280 nan 8.210 nan 0.000 0.417 109 S N 1.123 116.915 115.700 0.153 0.000 2.365 109 S HA -0.181 4.288 4.470 -0.000 0.000 0.225 109 S C 2.143 176.869 174.600 0.210 0.000 1.039 109 S CA 1.695 60.012 58.200 0.195 0.000 1.033 109 S CB -0.872 62.518 63.200 0.317 0.000 0.887 109 S HN 0.650 nan 8.310 nan 0.000 0.447 110 G N 0.148 109.083 108.800 0.226 0.000 2.422 110 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 110 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 110 G C 1.134 176.164 174.900 0.217 0.000 1.146 110 G CA 1.074 46.285 45.100 0.186 0.000 0.769 110 G HN 0.682 nan 8.290 nan 0.000 0.547 111 H N 0.550 119.697 119.070 0.129 0.000 2.321 111 H HA 0.054 4.610 4.556 -0.000 0.000 0.300 111 H C 2.722 178.143 175.328 0.154 0.000 1.087 111 H CA 0.867 57.017 56.048 0.170 0.000 1.319 111 H CB 0.069 29.960 29.762 0.215 0.000 1.379 111 H HN 0.337 nan 8.280 nan 0.000 0.501 112 A N 0.733 123.659 122.820 0.175 0.000 2.216 112 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 112 A C 2.256 179.892 177.584 0.087 0.000 1.160 112 A CA 0.770 52.850 52.037 0.071 0.000 0.725 112 A CB -0.366 18.648 19.000 0.023 0.000 0.784 112 A HN 0.462 nan 8.150 nan 0.000 0.472 113 R N -1.223 119.343 120.500 0.110 0.000 2.119 113 R HA 0.013 4.353 4.340 -0.000 0.000 0.222 113 R C 1.611 177.927 176.300 0.026 0.000 1.088 113 R CA 1.315 57.458 56.100 0.072 0.000 0.984 113 R CB -0.070 30.280 30.300 0.083 0.000 0.884 113 R HN 0.415 nan 8.270 nan 0.000 0.447 114 V N -0.906 119.016 119.914 0.014 0.000 2.795 114 V HA -0.039 4.081 4.120 -0.000 0.000 0.243 114 V C 0.073 175.965 176.094 -0.337 0.000 1.069 114 V CA 1.019 63.223 62.300 -0.161 0.000 1.089 114 V CB -0.077 31.628 31.823 -0.197 0.000 0.756 114 V HN 0.281 nan 8.190 nan 0.000 0.471 115 H N 0.580 119.731 119.070 0.136 0.000 2.348 115 H HA 0.256 4.812 4.556 -0.000 0.000 0.232 115 H C -1.962 173.374 175.328 0.013 0.000 1.419 115 H CA -1.473 54.626 56.048 0.084 0.000 1.416 115 H CB 0.771 30.610 29.762 0.128 0.000 1.510 115 H HN 0.169 nan 8.280 nan 0.000 0.507 116 P HA -0.156 nan 4.420 nan 0.000 0.236 116 P C 0.367 177.685 177.300 0.031 0.000 1.172 116 P CA 1.025 64.150 63.100 0.040 0.000 0.759 116 P CB 0.457 32.174 31.700 0.029 0.000 0.843 117 D N -0.589 119.843 120.400 0.053 0.000 2.349 117 D HA 0.019 4.659 4.640 -0.000 0.000 0.214 117 D C 1.007 177.317 176.300 0.017 0.000 1.063 117 D CA -0.264 53.756 54.000 0.033 0.000 0.847 117 D CB -0.695 40.132 40.800 0.045 0.000 0.933 117 D HN 0.155 nan 8.370 nan 0.000 0.513 118 L N 1.070 122.293 121.223 -0.001 0.000 2.473 118 L HA 0.292 4.632 4.340 -0.000 0.000 0.268 118 L C 0.299 177.158 176.870 -0.019 0.000 1.215 118 L CA -1.306 53.507 54.840 -0.044 0.000 0.823 118 L CB 0.323 42.263 42.059 -0.198 0.000 1.099 118 L HN 0.175 nan 8.230 nan 0.000 0.483 119 C N 0.474 119.784 119.300 0.017 0.000 2.486 119 C HA 0.945 5.405 4.460 -0.000 0.000 0.348 119 C C 0.028 175.076 174.990 0.096 0.000 1.203 119 C CA -0.924 58.125 59.018 0.052 0.000 1.911 119 C CB 1.085 28.869 27.740 0.074 0.000 2.340 119 C HN 0.798 nan 8.230 nan 0.000 0.511 120 V N 1.843 121.825 119.914 0.113 0.000 2.487 120 V HA 0.464 4.584 4.120 -0.000 0.000 0.298 120 V C -0.292 175.902 176.094 0.167 0.000 1.028 120 V CA -0.269 62.136 62.300 0.176 0.000 0.860 120 V CB 1.483 33.412 31.823 0.176 0.000 0.991 120 V HN 0.819 nan 8.190 nan 0.000 0.427 121 I N 4.453 125.139 120.570 0.193 0.000 2.371 121 I HA 0.256 4.425 4.170 -0.000 0.000 0.282 121 I C -0.632 175.592 176.117 0.179 0.000 1.031 121 I CA -0.154 61.236 61.300 0.151 0.000 1.180 121 I CB 0.848 38.918 38.000 0.116 0.000 1.336 121 I HN 0.657 nan 8.210 nan 0.000 0.467 122 W N 8.232 129.515 121.300 -0.029 0.000 2.317 122 W HA 0.395 5.055 4.660 -0.000 0.000 0.327 122 W C -1.189 175.368 176.519 0.062 0.000 1.036 122 W CA -0.434 56.929 57.345 0.030 0.000 1.419 122 W CB 1.286 30.697 29.460 -0.083 0.000 1.253 122 W HN 0.085 nan 8.180 nan 0.000 0.392 123 V N 7.251 127.110 119.914 -0.092 0.000 2.368 123 V HA 0.251 4.371 4.120 -0.000 0.000 0.266 123 V C 0.012 176.008 176.094 -0.164 0.000 1.045 123 V CA 0.229 62.362 62.300 -0.280 0.000 0.899 123 V CB 1.010 32.226 31.823 -1.011 0.000 1.006 123 V HN 0.448 nan 8.190 nan 0.000 0.470 124 D N 3.250 123.701 120.400 0.086 0.000 2.694 124 D HA 0.436 5.076 4.640 -0.000 0.000 0.260 124 D C 0.279 176.645 176.300 0.111 0.000 1.250 124 D CA -0.002 54.111 54.000 0.190 0.000 0.763 124 D CB 2.453 43.554 40.800 0.502 0.000 1.311 124 D HN 0.388 nan 8.370 nan 0.000 0.420 125 A N 0.874 123.703 122.820 0.016 0.000 2.218 125 A HA 0.188 4.508 4.320 -0.000 0.000 0.209 125 A C 0.090 177.376 177.584 -0.497 0.000 1.168 125 A CA 0.873 52.761 52.037 -0.249 0.000 0.804 125 A CB -0.263 18.529 19.000 -0.348 0.000 0.834 125 A HN 0.497 nan 8.150 nan 0.000 0.482 126 H N -2.586 116.527 119.070 0.071 0.000 2.797 126 H HA 0.418 4.974 4.556 -0.000 0.000 0.372 126 H C 1.140 176.449 175.328 -0.033 0.000 1.168 126 H CA 0.067 56.116 56.048 0.002 0.000 1.163 126 H CB 1.361 31.135 29.762 0.020 0.000 1.778 126 H HN 0.098 nan 8.280 nan 0.000 0.551 127 T N -2.639 111.835 114.554 -0.133 0.000 3.067 127 T HA -0.027 4.323 4.350 -0.000 0.000 0.261 127 T C 0.115 174.661 174.700 -0.256 0.000 1.110 127 T CA 0.330 62.135 62.100 -0.492 0.000 1.113 127 T CB -0.225 68.248 68.868 -0.659 0.000 0.917 127 T HN 0.670 nan 8.240 nan 0.000 0.499 128 D N 0.425 120.780 120.400 -0.075 0.000 2.686 128 D HA -0.152 4.488 4.640 -0.000 0.000 0.235 128 D C 0.045 176.247 176.300 -0.164 0.000 1.160 128 D CA 0.374 54.335 54.000 -0.065 0.000 0.645 128 D CB -1.559 39.283 40.800 0.070 0.000 1.039 128 D HN 0.582 nan 8.370 nan 0.000 0.423 129 I N -0.742 119.735 120.570 -0.154 0.000 3.833 129 I HA 0.017 4.187 4.170 -0.000 0.000 0.328 129 I C 0.168 176.205 176.117 -0.134 0.000 1.554 129 I CA -0.305 60.904 61.300 -0.152 0.000 1.116 129 I CB 0.144 38.059 38.000 -0.141 0.000 1.182 129 I HN -0.111 nan 8.210 nan 0.000 0.459 130 N N 1.794 120.427 118.700 -0.111 0.000 2.508 130 N HA 0.156 4.896 4.740 -0.000 0.000 0.264 130 N C 0.170 175.560 175.510 -0.200 0.000 1.216 130 N CA 0.428 53.411 53.050 -0.112 0.000 0.943 130 N CB 1.217 39.665 38.487 -0.066 0.000 1.113 130 N HN 0.251 nan 8.380 nan 0.000 0.447 131 T N -1.731 112.661 114.554 -0.269 0.000 2.937 131 T HA 0.387 4.737 4.350 -0.000 0.000 0.283 131 T C -1.950 172.525 174.700 -0.376 0.000 1.012 131 T CA -1.806 59.955 62.100 -0.566 0.000 0.997 131 T CB 1.766 70.243 68.868 -0.652 0.000 1.136 131 T HN 0.089 nan 8.240 nan 0.000 0.551 132 P HA 0.020 nan 4.420 nan 0.000 0.220 132 P C 1.072 178.348 177.300 -0.040 0.000 1.144 132 P CA 1.008 64.050 63.100 -0.097 0.000 0.800 132 P CB -0.072 31.681 31.700 0.089 0.000 0.772 133 L N -2.390 118.796 121.223 -0.061 0.000 2.585 133 L HA 0.118 4.457 4.340 -0.000 0.000 0.226 133 L C 1.929 178.776 176.870 -0.038 0.000 1.113 133 L CA 1.147 55.973 54.840 -0.024 0.000 0.876 133 L CB -0.661 41.409 42.059 0.018 0.000 1.072 133 L HN 0.112 nan 8.230 nan 0.000 0.468 134 T N -5.768 108.750 114.554 -0.060 0.000 2.978 134 T HA 0.000 4.350 4.350 -0.000 0.000 0.248 134 T C 1.076 175.752 174.700 -0.039 0.000 1.018 134 T CA 0.020 62.092 62.100 -0.046 0.000 1.026 134 T CB 0.030 68.872 68.868 -0.044 0.000 1.032 134 T HN -0.007 nan 8.240 nan 0.000 0.485 135 T N 2.617 117.144 114.554 -0.044 0.000 2.946 135 T HA 0.221 4.571 4.350 -0.000 0.000 0.311 135 T C 1.317 176.011 174.700 -0.011 0.000 1.063 135 T CA 0.576 62.664 62.100 -0.021 0.000 1.139 135 T CB 0.600 69.465 68.868 -0.006 0.000 0.994 135 T HN 0.538 nan 8.240 nan 0.000 0.547 136 S N 1.825 117.524 115.700 -0.003 0.000 2.512 136 S HA 0.065 4.535 4.470 -0.000 0.000 0.216 136 S C 1.942 176.546 174.600 0.007 0.000 1.006 136 S CA 0.426 58.625 58.200 -0.002 0.000 0.915 136 S CB 0.129 63.326 63.200 -0.004 0.000 0.824 136 S HN 0.731 nan 8.310 nan 0.000 0.497 137 S N 0.531 116.242 115.700 0.019 0.000 2.502 137 S HA 0.537 5.007 4.470 -0.000 0.000 0.228 137 S C 1.803 176.422 174.600 0.031 0.000 1.061 137 S CA 0.603 58.820 58.200 0.027 0.000 0.935 137 S CB -0.450 62.777 63.200 0.045 0.000 0.809 137 S HN 1.388 nan 8.310 nan 0.000 0.510 138 G N 1.834 110.659 108.800 0.042 0.000 2.195 138 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.246 138 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.246 138 G C -0.324 174.618 174.900 0.070 0.000 0.984 138 G CA -0.089 45.044 45.100 0.055 0.000 0.633 138 G HN 0.497 nan 8.290 nan 0.000 0.525 139 N N 1.034 119.776 118.700 0.071 0.000 2.416 139 N HA 0.323 5.063 4.740 -0.000 0.000 0.265 139 N C 1.565 177.181 175.510 0.177 0.000 1.195 139 N CA -0.090 52.996 53.050 0.060 0.000 0.943 139 N CB 0.970 39.448 38.487 -0.015 0.000 1.115 139 N HN 0.292 nan 8.380 nan 0.000 0.481 140 L N 1.658 122.962 121.223 0.136 0.000 2.642 140 L HA -0.162 4.178 4.340 -0.000 0.000 0.236 140 L C 1.793 178.813 176.870 0.251 0.000 1.169 140 L CA 0.846 55.783 54.840 0.161 0.000 0.851 140 L CB -0.537 41.600 42.059 0.129 0.000 0.968 140 L HN 0.709 nan 8.230 nan 0.000 0.453 141 H N -3.201 115.936 119.070 0.112 0.000 2.551 141 H HA 0.133 4.688 4.556 -0.000 0.000 0.266 141 H C 1.579 176.999 175.328 0.153 0.000 0.977 141 H CA 0.343 56.490 56.048 0.164 0.000 1.163 141 H CB 0.133 29.991 29.762 0.159 0.000 1.381 141 H HN 0.166 nan 8.280 nan 0.000 0.581 142 G N 0.353 109.272 108.800 0.197 0.000 3.805 142 G HA2 0.132 4.092 3.960 -0.000 0.000 0.290 142 G HA3 0.132 4.092 3.960 -0.000 0.000 0.290 142 G C 0.364 175.288 174.900 0.040 0.000 1.077 142 G CA -0.311 44.793 45.100 0.007 0.000 0.852 142 G HN 0.445 nan 8.290 nan 0.000 0.531 143 Q N -0.395 119.458 119.800 0.088 0.000 2.040 143 Q HA 0.079 4.418 4.340 -0.000 0.000 0.212 143 Q C -1.316 174.771 176.000 0.145 0.000 0.766 143 Q CA -0.601 55.250 55.803 0.080 0.000 0.967 143 Q CB 1.215 30.044 28.738 0.152 0.000 1.202 143 Q HN 0.266 nan 8.270 nan 0.000 0.446 144 P HA -0.187 nan 4.420 nan 0.000 0.214 144 P C 1.445 178.790 177.300 0.075 0.000 1.163 144 P CA 1.293 64.485 63.100 0.152 0.000 0.889 144 P CB 0.064 31.925 31.700 0.269 0.000 0.790 145 V N 0.699 120.505 119.914 -0.180 0.000 2.453 145 V HA -0.260 3.859 4.120 -0.000 0.000 0.252 145 V C 2.904 178.930 176.094 -0.113 0.000 1.068 145 V CA 2.116 64.245 62.300 -0.285 0.000 1.070 145 V CB -1.899 29.616 31.823 -0.514 0.000 0.664 145 V HN 0.144 nan 8.190 nan 0.000 0.461 146 A N -0.381 122.389 122.820 -0.083 0.000 1.933 146 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 146 A C 1.907 179.412 177.584 -0.133 0.000 1.175 146 A CA 1.676 53.608 52.037 -0.174 0.000 0.628 146 A CB -0.624 18.142 19.000 -0.389 0.000 0.814 146 A HN 0.504 nan 8.150 nan 0.000 0.444 147 F N -0.502 119.394 119.950 -0.091 0.000 2.710 147 F HA 0.179 4.706 4.527 -0.000 0.000 0.298 147 F C 1.685 177.473 175.800 -0.019 0.000 1.137 147 F CA 0.485 58.481 58.000 -0.006 0.000 1.444 147 F CB -0.062 38.867 39.000 -0.119 0.000 1.111 147 F HN 0.087 nan 8.300 nan 0.000 0.580 148 L N -0.999 120.295 121.223 0.118 0.000 2.463 148 L HA 0.143 4.483 4.340 -0.000 0.000 0.219 148 L C 0.580 177.456 176.870 0.009 0.000 1.088 148 L CA 0.111 54.984 54.840 0.054 0.000 0.849 148 L CB 0.031 42.117 42.059 0.045 0.000 1.012 148 L HN -0.081 nan 8.230 nan 0.000 0.468 149 L N 0.902 122.120 121.223 -0.008 0.000 2.360 149 L HA 0.082 4.422 4.340 -0.000 0.000 0.276 149 L C 1.292 178.150 176.870 -0.020 0.000 1.121 149 L CA 0.004 54.831 54.840 -0.022 0.000 0.845 149 L CB 1.246 43.284 42.059 -0.036 0.000 1.143 149 L HN 0.112 nan 8.230 nan 0.000 0.452 150 K N 2.040 122.426 120.400 -0.024 0.000 2.032 150 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 150 K C 1.451 178.030 176.600 -0.035 0.000 1.048 150 K CA 1.622 57.891 56.287 -0.030 0.000 0.927 150 K CB 0.119 32.604 32.500 -0.025 0.000 0.712 150 K HN 0.549 nan 8.250 nan 0.000 0.441 151 E N 0.463 120.645 120.200 -0.030 0.000 2.268 151 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 151 E C 1.109 177.692 176.600 -0.028 0.000 0.995 151 E CA 0.601 56.982 56.400 -0.032 0.000 0.836 151 E CB 0.090 29.770 29.700 -0.032 0.000 0.763 151 E HN 0.032 nan 8.360 nan 0.000 0.491 152 L N 0.472 121.685 121.223 -0.017 0.000 2.628 152 L HA 0.132 4.472 4.340 -0.000 0.000 0.229 152 L C 0.447 177.311 176.870 -0.010 0.000 1.137 152 L CA 0.288 55.138 54.840 0.018 0.000 0.909 152 L CB -0.313 41.773 42.059 0.046 0.000 1.137 152 L HN -0.117 nan 8.230 nan 0.000 0.470 153 K N -0.095 120.257 120.400 -0.079 0.000 2.379 153 K HA 0.343 4.663 4.320 -0.000 0.000 0.284 153 K C 1.118 177.592 176.600 -0.210 0.000 1.044 153 K CA 0.852 57.032 56.287 -0.178 0.000 0.974 153 K CB 0.109 32.531 32.500 -0.130 0.000 0.962 153 K HN 0.263 nan 8.250 nan 0.000 0.474 154 G N 3.831 112.414 108.800 -0.361 0.000 2.176 154 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.253 154 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.253 154 G C 0.573 175.347 174.900 -0.210 0.000 0.979 154 G CA 0.130 45.061 45.100 -0.281 0.000 0.641 154 G HN 0.638 nan 8.290 nan 0.000 0.530 155 K N -0.389 119.906 120.400 -0.175 0.000 2.426 155 K HA 0.325 4.645 4.320 -0.000 0.000 0.193 155 K C 0.605 177.282 176.600 0.128 0.000 1.028 155 K CA 0.770 57.066 56.287 0.016 0.000 1.047 155 K CB -0.153 32.409 32.500 0.104 0.000 0.821 155 K HN 0.814 nan 8.250 nan 0.000 0.513 156 F N -0.206 119.685 119.950 -0.098 0.000 2.645 156 F HA 0.567 5.094 4.527 -0.000 0.000 0.310 156 F C -2.894 172.881 175.800 -0.042 0.000 1.102 156 F CA -3.182 54.772 58.000 -0.077 0.000 0.952 156 F CB 0.336 39.255 39.000 -0.135 0.000 1.326 156 F HN -0.273 nan 8.300 nan 0.000 0.456 157 P HA 0.106 nan 4.420 nan 0.000 0.272 157 P C -0.935 176.427 177.300 0.102 0.000 1.223 157 P CA -0.145 63.037 63.100 0.136 0.000 0.784 157 P CB 0.728 32.611 31.700 0.306 0.000 0.923 158 D N 0.666 121.055 120.400 -0.018 0.000 2.412 158 D HA 0.098 4.738 4.640 -0.000 0.000 0.257 158 D C -0.060 176.075 176.300 -0.275 0.000 1.217 158 D CA 0.310 54.249 54.000 -0.103 0.000 0.897 158 D CB 0.011 40.762 40.800 -0.082 0.000 1.132 158 D HN -0.007 nan 8.370 nan 0.000 0.493 159 V N 5.652 125.448 119.914 -0.197 0.000 2.461 159 V HA 0.215 4.335 4.120 -0.000 0.000 0.275 159 V C -1.873 174.169 176.094 -0.086 0.000 1.047 159 V CA -1.654 60.403 62.300 -0.405 0.000 0.955 159 V CB 1.162 33.041 31.823 0.095 0.000 0.988 159 V HN 0.442 nan 8.190 nan 0.000 0.471 160 P HA 0.226 nan 4.420 nan 0.000 0.265 160 P C 0.976 178.333 177.300 0.095 0.000 1.193 160 P CA 1.383 64.464 63.100 -0.031 0.000 0.765 160 P CB 0.621 32.303 31.700 -0.032 0.000 0.823 161 G N 1.560 110.385 108.800 0.042 0.000 2.234 161 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.235 161 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.235 161 G C 0.408 175.205 174.900 -0.173 0.000 0.997 161 G CA -0.301 44.742 45.100 -0.095 0.000 0.623 161 G HN 0.452 nan 8.290 nan 0.000 0.514 162 F N 2.063 122.060 119.950 0.077 0.000 2.668 162 F HA 0.305 4.832 4.527 -0.000 0.000 0.301 162 F C 2.176 177.843 175.800 -0.222 0.000 1.106 162 F CA 0.637 58.564 58.000 -0.122 0.000 1.289 162 F CB 0.636 39.604 39.000 -0.054 0.000 1.006 162 F HN 0.235 nan 8.300 nan 0.000 0.535 163 S N 0.809 116.568 115.700 0.097 0.000 2.400 163 S HA -0.222 4.248 4.470 -0.000 0.000 0.232 163 S C 1.911 176.538 174.600 0.044 0.000 1.025 163 S CA 1.196 59.434 58.200 0.062 0.000 0.993 163 S CB -0.972 62.283 63.200 0.092 0.000 0.808 163 S HN 0.689 nan 8.310 nan 0.000 0.478 164 W N 1.870 123.204 121.300 0.056 0.000 2.525 164 W HA 0.268 4.928 4.660 -0.000 0.000 0.259 164 W C 0.030 176.597 176.519 0.080 0.000 1.253 164 W CA -0.322 57.051 57.345 0.046 0.000 1.262 164 W CB -1.182 28.286 29.460 0.014 0.000 1.122 164 W HN 0.024 nan 8.180 nan 0.000 0.607 165 V N 3.262 122.722 119.914 -0.757 0.000 2.572 165 V HA 0.137 4.257 4.120 -0.000 0.000 0.291 165 V C 0.202 176.167 176.094 -0.214 0.000 1.039 165 V CA 0.849 62.756 62.300 -0.656 0.000 1.055 165 V CB 1.019 32.490 31.823 -0.588 0.000 0.969 165 V HN 0.006 nan 8.190 nan 0.000 0.482 166 T N 7.406 121.886 114.554 -0.123 0.000 2.890 166 T HA 0.359 4.709 4.350 -0.000 0.000 0.295 166 T C -2.666 172.014 174.700 -0.034 0.000 0.993 166 T CA -1.056 61.013 62.100 -0.052 0.000 0.979 166 T CB 1.663 70.528 68.868 -0.005 0.000 0.967 166 T HN 0.396 nan 8.240 nan 0.000 0.441 167 P HA 0.183 nan 4.420 nan 0.000 0.267 167 P C 0.638 177.929 177.300 -0.014 0.000 1.328 167 P CA -0.346 62.742 63.100 -0.019 0.000 0.990 167 P CB -0.473 31.207 31.700 -0.033 0.000 1.168 168 C N 2.491 121.790 119.300 -0.002 0.000 3.038 168 C HA 0.453 4.913 4.460 -0.000 0.000 0.279 168 C C 0.846 175.834 174.990 -0.004 0.000 1.276 168 C CA -0.833 58.185 59.018 0.001 0.000 1.697 168 C CB -1.309 26.439 27.740 0.014 0.000 2.032 168 C HN 0.460 nan 8.230 nan 0.000 0.636 169 I N 2.559 123.125 120.570 -0.008 0.000 2.433 169 I HA 0.539 4.709 4.170 -0.000 0.000 0.292 169 I C 0.003 176.110 176.117 -0.017 0.000 1.001 169 I CA 0.024 61.316 61.300 -0.013 0.000 1.119 169 I CB 1.948 39.938 38.000 -0.017 0.000 1.289 169 I HN 0.308 nan 8.210 nan 0.000 0.438 170 S N 5.433 121.123 115.700 -0.015 0.000 2.632 170 S HA 0.501 4.971 4.470 -0.000 0.000 0.271 170 S C 1.197 175.790 174.600 -0.012 0.000 1.260 170 S CA -0.144 58.046 58.200 -0.016 0.000 1.010 170 S CB 1.771 64.962 63.200 -0.015 0.000 0.965 170 S HN 0.874 nan 8.310 nan 0.000 0.534 171 A N 1.372 124.185 122.820 -0.011 0.000 2.139 171 A HA -0.137 4.183 4.320 -0.000 0.000 0.221 171 A C 2.004 179.612 177.584 0.040 0.000 1.159 171 A CA 1.690 53.727 52.037 -0.001 0.000 0.662 171 A CB -0.851 18.145 19.000 -0.005 0.000 0.796 171 A HN 0.965 nan 8.150 nan 0.000 0.463 172 K N -1.317 119.108 120.400 0.041 0.000 2.444 172 K HA 0.054 4.374 4.320 -0.000 0.000 0.193 172 K C -0.226 176.412 176.600 0.063 0.000 1.024 172 K CA 0.816 57.150 56.287 0.077 0.000 1.077 172 K CB 0.150 32.653 32.500 0.005 0.000 0.833 172 K HN 0.183 nan 8.250 nan 0.000 0.517 173 D N 1.093 121.521 120.400 0.046 0.000 2.369 173 D HA 0.141 4.780 4.640 -0.000 0.000 0.211 173 D C 0.116 176.462 176.300 0.077 0.000 1.077 173 D CA 0.093 54.117 54.000 0.041 0.000 0.842 173 D CB 0.596 41.401 40.800 0.010 0.000 0.947 173 D HN 0.347 nan 8.370 nan 0.000 0.509 174 I N 0.379 120.996 120.570 0.078 0.000 2.646 174 I HA 0.366 4.535 4.170 -0.000 0.000 0.299 174 I C -1.470 174.657 176.117 0.016 0.000 1.036 174 I CA -0.762 60.545 61.300 0.012 0.000 1.074 174 I CB 2.259 40.170 38.000 -0.149 0.000 1.258 174 I HN -0.413 nan 8.210 nan 0.000 0.430 175 V N 6.796 126.710 119.914 0.001 0.000 2.638 175 V HA 0.421 4.541 4.120 -0.000 0.000 0.306 175 V C -1.188 174.936 176.094 0.050 0.000 1.052 175 V CA -0.493 61.836 62.300 0.047 0.000 0.885 175 V CB 1.777 33.699 31.823 0.166 0.000 0.999 175 V HN 0.560 nan 8.190 nan 0.000 0.424 176 Y N 4.448 124.868 120.300 0.201 0.000 2.387 176 Y HA 0.738 5.288 4.550 -0.000 0.000 0.330 176 Y C 0.172 176.224 175.900 0.253 0.000 1.133 176 Y CA -0.791 57.444 58.100 0.225 0.000 1.152 176 Y CB 1.642 40.203 38.460 0.168 0.000 1.215 176 Y HN 0.417 nan 8.280 nan 0.000 0.466 177 I N 1.408 122.193 120.570 0.358 0.000 2.548 177 I HA 0.484 4.654 4.170 -0.000 0.000 0.287 177 I C 0.378 176.566 176.117 0.119 0.000 1.103 177 I CA -0.368 61.062 61.300 0.217 0.000 1.049 177 I CB 2.077 40.116 38.000 0.065 0.000 1.232 177 I HN 0.788 nan 8.210 nan 0.000 0.429 178 G N 5.059 113.924 108.800 0.109 0.000 2.255 178 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.196 178 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.196 178 G C 0.208 175.117 174.900 0.014 0.000 0.998 178 G CA -0.755 44.373 45.100 0.046 0.000 0.656 178 G HN 0.454 nan 8.290 nan 0.000 0.490 179 L N 1.044 122.274 121.223 0.013 0.000 2.653 179 L HA 0.177 4.517 4.340 -0.000 0.000 0.288 179 L C 1.770 178.581 176.870 -0.098 0.000 1.243 179 L CA 1.602 56.388 54.840 -0.090 0.000 0.906 179 L CB 0.213 42.178 42.059 -0.158 0.000 1.154 179 L HN 0.656 nan 8.230 nan 0.000 0.498 180 R N 0.501 120.909 120.500 -0.153 0.000 2.425 180 R HA 0.123 4.463 4.340 -0.000 0.000 0.299 180 R C -0.562 175.653 176.300 -0.142 0.000 0.830 180 R CA -0.334 55.694 56.100 -0.121 0.000 1.052 180 R CB 0.374 30.624 30.300 -0.083 0.000 1.747 180 R HN 0.521 nan 8.270 nan 0.000 0.472 181 D N 1.540 121.822 120.400 -0.197 0.000 2.621 181 D HA 0.246 4.886 4.640 -0.000 0.000 0.274 181 D C -1.284 174.981 176.300 -0.060 0.000 1.215 181 D CA -0.210 53.717 54.000 -0.122 0.000 0.810 181 D CB 1.622 42.353 40.800 -0.115 0.000 1.248 181 D HN 0.042 nan 8.370 nan 0.000 0.517 182 V N 2.083 121.938 119.914 -0.098 0.000 2.435 182 V HA 0.366 4.486 4.120 -0.000 0.000 0.290 182 V C 0.417 176.473 176.094 -0.063 0.000 1.030 182 V CA -0.908 61.335 62.300 -0.094 0.000 0.881 182 V CB 1.807 33.531 31.823 -0.166 0.000 0.983 182 V HN 0.248 nan 8.190 nan 0.000 0.445 183 D N 5.425 125.806 120.400 -0.033 0.000 2.357 183 D HA 0.206 4.845 4.640 -0.000 0.000 0.242 183 D C -1.483 174.814 176.300 -0.004 0.000 1.153 183 D CA -1.635 52.353 54.000 -0.020 0.000 0.918 183 D CB 1.106 41.898 40.800 -0.013 0.000 1.181 183 D HN 0.236 nan 8.370 nan 0.000 0.435 184 P HA -0.103 nan 4.420 nan 0.000 0.216 184 P C 1.340 178.686 177.300 0.077 0.000 1.153 184 P CA 1.520 64.638 63.100 0.030 0.000 0.858 184 P CB 0.204 31.903 31.700 -0.002 0.000 0.789 185 G N -0.318 108.507 108.800 0.042 0.000 2.408 185 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 185 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 185 G C 1.426 176.376 174.900 0.084 0.000 1.150 185 G CA 0.485 45.625 45.100 0.068 0.000 0.776 185 G HN 0.279 nan 8.290 nan 0.000 0.542 186 E N -0.472 119.741 120.200 0.023 0.000 2.077 186 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 186 E C 2.129 178.713 176.600 -0.027 0.000 0.989 186 E CA 0.698 57.079 56.400 -0.032 0.000 0.800 186 E CB -0.327 29.326 29.700 -0.079 0.000 0.746 186 E HN 0.559 nan 8.360 nan 0.000 0.452 187 H N -0.373 118.645 119.070 -0.086 0.000 2.387 187 H HA -0.177 4.379 4.556 -0.000 0.000 0.299 187 H C 2.041 177.348 175.328 -0.036 0.000 1.090 187 H CA 1.470 57.454 56.048 -0.106 0.000 1.332 187 H CB 0.045 29.755 29.762 -0.088 0.000 1.386 187 H HN 0.214 nan 8.280 nan 0.000 0.516 188 Y N 1.200 121.454 120.300 -0.076 0.000 2.200 188 Y HA -0.163 4.387 4.550 -0.000 0.000 0.290 188 Y C 2.465 178.295 175.900 -0.117 0.000 1.137 188 Y CA 1.436 59.474 58.100 -0.103 0.000 1.163 188 Y CB -0.532 37.904 38.460 -0.041 0.000 0.988 188 Y HN 0.122 nan 8.280 nan 0.000 0.518 189 I N 0.574 121.052 120.570 -0.153 0.000 2.142 189 I HA -0.316 3.854 4.170 -0.000 0.000 0.240 189 I C 2.493 178.481 176.117 -0.215 0.000 1.078 189 I CA 2.004 63.185 61.300 -0.199 0.000 1.343 189 I CB -0.591 37.362 38.000 -0.078 0.000 1.046 189 I HN 0.368 nan 8.210 nan 0.000 0.405 190 I N -1.085 119.375 120.570 -0.183 0.000 2.361 190 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 190 I C 2.213 178.247 176.117 -0.138 0.000 1.133 190 I CA 1.475 62.700 61.300 -0.124 0.000 1.413 190 I CB -0.481 37.441 38.000 -0.131 0.000 1.073 190 I HN 0.078 nan 8.210 nan 0.000 0.424 191 K N 1.097 121.339 120.400 -0.263 0.000 2.167 191 K HA 0.048 4.368 4.320 -0.000 0.000 0.203 191 K C 2.107 178.563 176.600 -0.239 0.000 1.052 191 K CA 1.478 57.620 56.287 -0.241 0.000 0.956 191 K CB -0.571 31.727 32.500 -0.336 0.000 0.735 191 K HN 0.389 nan 8.250 nan 0.000 0.451 192 T N 1.791 116.130 114.554 -0.358 0.000 2.851 192 T HA -0.020 4.330 4.350 -0.000 0.000 0.262 192 T C 1.740 176.322 174.700 -0.197 0.000 1.043 192 T CA 0.752 62.647 62.100 -0.341 0.000 1.140 192 T CB -0.014 68.509 68.868 -0.575 0.000 0.872 192 T HN -0.053 nan 8.240 nan 0.000 0.446 193 L N 0.470 121.590 121.223 -0.171 0.000 2.418 193 L HA 0.339 4.679 4.340 -0.000 0.000 0.218 193 L C 1.768 178.603 176.870 -0.059 0.000 1.125 193 L CA 0.718 55.500 54.840 -0.096 0.000 0.835 193 L CB -0.971 41.042 42.059 -0.077 0.000 0.953 193 L HN 0.470 nan 8.230 nan 0.000 0.454 194 G N 0.525 109.286 108.800 -0.065 0.000 2.289 194 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.280 194 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.280 194 G C 0.216 175.117 174.900 0.002 0.000 1.089 194 G CA -0.061 45.018 45.100 -0.036 0.000 0.939 194 G HN 0.273 nan 8.290 nan 0.000 0.499 195 I N 0.018 120.609 120.570 0.035 0.000 2.471 195 I HA 0.202 4.372 4.170 -0.000 0.000 0.286 195 I C 0.927 177.085 176.117 0.069 0.000 1.079 195 I CA -0.644 60.705 61.300 0.081 0.000 1.398 195 I CB 0.939 39.029 38.000 0.151 0.000 1.403 195 I HN 0.093 nan 8.210 nan 0.000 0.530 196 K N 7.540 127.884 120.400 -0.093 0.000 2.401 196 K HA 0.165 4.485 4.320 -0.000 0.000 0.278 196 K C -1.117 175.388 176.600 -0.158 0.000 1.018 196 K CA 0.401 56.446 56.287 -0.404 0.000 0.981 196 K CB 0.270 32.219 32.500 -0.918 0.000 0.933 196 K HN 0.448 nan 8.250 nan 0.000 0.477 197 Y N 0.971 121.061 120.300 -0.350 0.000 2.609 197 Y HA 0.609 5.159 4.550 -0.000 0.000 0.336 197 Y C -1.585 174.009 175.900 -0.510 0.000 1.129 197 Y CA -1.642 56.352 58.100 -0.176 0.000 1.040 197 Y CB 0.954 39.409 38.460 -0.008 0.000 1.310 197 Y HN 0.310 nan 8.280 nan 0.000 0.460 198 F N 2.212 122.304 119.950 0.235 0.000 2.676 198 F HA 0.527 5.054 4.527 -0.000 0.000 0.371 198 F C 0.265 176.171 175.800 0.177 0.000 1.141 198 F CA -0.677 57.401 58.000 0.130 0.000 1.133 198 F CB 1.556 40.569 39.000 0.022 0.000 1.376 198 F HN 0.734 nan 8.300 nan 0.000 0.491 199 S N 1.914 117.811 115.700 0.329 0.000 2.641 199 S HA 0.213 4.683 4.470 -0.000 0.000 0.261 199 S C 1.442 176.122 174.600 0.134 0.000 1.257 199 S CA -0.779 57.519 58.200 0.163 0.000 0.983 199 S CB 0.724 63.968 63.200 0.074 0.000 0.990 199 S HN 0.473 nan 8.310 nan 0.000 0.572 200 M N 0.791 120.432 119.600 0.068 0.000 2.346 200 M HA -0.071 4.409 4.480 -0.000 0.000 0.263 200 M C 2.098 178.434 176.300 0.061 0.000 1.064 200 M CA 1.361 56.695 55.300 0.056 0.000 1.083 200 M CB -2.314 30.303 32.600 0.027 0.000 1.399 200 M HN 0.828 nan 8.290 nan 0.000 0.435 201 T N 0.080 114.673 114.554 0.065 0.000 2.777 201 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 201 T C 1.692 176.439 174.700 0.078 0.000 1.040 201 T CA 1.339 63.475 62.100 0.060 0.000 1.141 201 T CB -0.038 68.864 68.868 0.057 0.000 0.868 201 T HN 0.303 nan 8.240 nan 0.000 0.444 202 E N 0.587 120.859 120.200 0.121 0.000 2.208 202 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 202 E C 2.231 178.923 176.600 0.154 0.000 0.988 202 E CA 0.282 56.776 56.400 0.157 0.000 0.828 202 E CB -0.399 29.441 29.700 0.233 0.000 0.763 202 E HN 0.247 nan 8.360 nan 0.000 0.478 203 V N 1.480 121.468 119.914 0.123 0.000 2.453 203 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 203 V C 1.322 177.432 176.094 0.026 0.000 1.048 203 V CA 1.808 64.141 62.300 0.055 0.000 1.049 203 V CB -0.351 31.497 31.823 0.041 0.000 0.672 203 V HN 0.221 nan 8.190 nan 0.000 0.457 204 D N -0.256 120.165 120.400 0.036 0.000 2.183 204 D HA -0.120 4.520 4.640 -0.000 0.000 0.203 204 D C 2.143 178.454 176.300 0.019 0.000 0.969 204 D CA 0.868 54.881 54.000 0.022 0.000 0.842 204 D CB -0.133 40.682 40.800 0.025 0.000 0.957 204 D HN 0.305 nan 8.370 nan 0.000 0.484 205 K N 0.756 121.176 120.400 0.032 0.000 2.007 205 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 205 K C 2.137 178.750 176.600 0.022 0.000 1.047 205 K CA 0.654 56.958 56.287 0.028 0.000 0.937 205 K CB -0.044 32.479 32.500 0.039 0.000 0.718 205 K HN 0.163 nan 8.250 nan 0.000 0.438 206 L N -0.740 120.500 121.223 0.029 0.000 2.253 206 L HA 0.188 4.528 4.340 -0.000 0.000 0.205 206 L C 0.913 177.767 176.870 -0.027 0.000 1.078 206 L CA 0.373 55.219 54.840 0.011 0.000 0.805 206 L CB -0.113 41.965 42.059 0.032 0.000 0.963 206 L HN 0.392 nan 8.230 nan 0.000 0.459 207 G N 0.141 108.915 108.800 -0.043 0.000 2.697 207 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.686 207 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.686 207 G C -0.071 174.750 174.900 -0.132 0.000 1.179 207 G CA -0.309 44.740 45.100 -0.085 0.000 0.765 207 G HN -0.029 nan 8.290 nan 0.000 0.649 208 I N 2.079 122.540 120.570 -0.182 0.000 2.335 208 I HA 0.053 4.223 4.170 -0.000 0.000 0.251 208 I C 2.589 178.571 176.117 -0.225 0.000 1.129 208 I CA 3.128 64.305 61.300 -0.205 0.000 1.402 208 I CB -0.555 37.315 38.000 -0.216 0.000 1.069 208 I HN 0.952 nan 8.210 nan 0.000 0.424 209 G N -0.093 108.502 108.800 -0.342 0.000 2.480 209 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.216 209 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.216 209 G C 1.747 176.626 174.900 -0.035 0.000 1.200 209 G CA 1.077 46.072 45.100 -0.176 0.000 0.782 209 G HN 0.303 nan 8.290 nan 0.000 0.554 210 K N 0.116 120.469 120.400 -0.079 0.000 2.211 210 K HA 0.064 4.384 4.320 -0.000 0.000 0.203 210 K C 2.473 178.982 176.600 -0.152 0.000 1.050 210 K CA 0.728 56.976 56.287 -0.065 0.000 0.945 210 K CB -0.490 31.987 32.500 -0.038 0.000 0.732 210 K HN 0.194 nan 8.250 nan 0.000 0.451 211 V N 0.501 120.262 119.914 -0.255 0.000 2.358 211 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 211 V C 2.173 177.875 176.094 -0.654 0.000 1.047 211 V CA 1.510 63.455 62.300 -0.592 0.000 1.035 211 V CB -0.391 31.110 31.823 -0.538 0.000 0.658 211 V HN 0.327 nan 8.190 nan 0.000 0.452 212 M N -0.639 118.722 119.600 -0.397 0.000 2.200 212 M HA -0.088 4.392 4.480 -0.000 0.000 0.265 212 M C 2.129 178.079 176.300 -0.584 0.000 1.066 212 M CA 1.328 56.282 55.300 -0.577 0.000 1.127 212 M CB -1.261 31.147 32.600 -0.320 0.000 1.379 212 M HN 0.468 nan 8.290 nan 0.000 0.420 213 E N 0.567 120.654 120.200 -0.187 0.000 2.110 213 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 213 E C 1.708 178.306 176.600 -0.004 0.000 0.988 213 E CA 1.215 57.619 56.400 0.007 0.000 0.804 213 E CB 0.132 29.860 29.700 0.047 0.000 0.745 213 E HN 0.553 nan 8.360 nan 0.000 0.458 214 E N -0.599 119.549 120.200 -0.086 0.000 2.216 214 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 214 E C 2.135 178.792 176.600 0.095 0.000 0.988 214 E CA 1.403 57.824 56.400 0.034 0.000 0.834 214 E CB 0.089 29.850 29.700 0.102 0.000 0.772 214 E HN 0.373 nan 8.360 nan 0.000 0.479 215 T N -1.250 113.226 114.554 -0.130 0.000 2.978 215 T HA -0.056 4.293 4.350 -0.000 0.000 0.262 215 T C 1.598 176.383 174.700 0.141 0.000 1.063 215 T CA 0.426 62.539 62.100 0.023 0.000 1.140 215 T CB -0.214 68.555 68.868 -0.164 0.000 0.886 215 T HN -0.051 nan 8.240 nan 0.000 0.470 216 F N 2.903 122.902 119.950 0.083 0.000 2.206 216 F HA 0.114 4.641 4.527 -0.000 0.000 0.298 216 F C 3.067 178.911 175.800 0.074 0.000 1.090 216 F CA 0.562 58.599 58.000 0.062 0.000 1.323 216 F CB -1.066 37.945 39.000 0.019 0.000 1.028 216 F HN 0.401 nan 8.300 nan 0.000 0.492 217 S N -0.935 114.929 115.700 0.273 0.000 2.406 217 S HA -0.245 4.225 4.470 -0.000 0.000 0.228 217 S C 2.006 176.710 174.600 0.174 0.000 1.020 217 S CA 0.842 59.153 58.200 0.184 0.000 0.965 217 S CB -1.358 61.932 63.200 0.151 0.000 0.798 217 S HN 0.463 nan 8.310 nan 0.000 0.488 218 Y N 1.735 122.097 120.300 0.103 0.000 2.263 218 Y HA 0.252 4.802 4.550 -0.000 0.000 0.292 218 Y C 1.831 177.776 175.900 0.075 0.000 1.130 218 Y CA 1.161 59.309 58.100 0.080 0.000 1.179 218 Y CB -0.101 38.415 38.460 0.092 0.000 0.998 218 Y HN 0.213 nan 8.280 nan 0.000 0.532 219 L N -0.834 120.483 121.223 0.157 0.000 2.408 219 L HA 0.081 4.421 4.340 -0.000 0.000 0.215 219 L C 0.935 177.826 176.870 0.034 0.000 1.081 219 L CA 0.364 55.245 54.840 0.068 0.000 0.840 219 L CB 0.174 42.360 42.059 0.211 0.000 1.002 219 L HN 0.143 nan 8.230 nan 0.000 0.468 220 L N -1.138 120.130 121.223 0.076 0.000 3.066 220 L HA 0.309 4.649 4.340 -0.000 0.000 0.265 220 L C 1.886 178.766 176.870 0.016 0.000 1.232 220 L CA -0.124 54.735 54.840 0.033 0.000 1.031 220 L CB 0.373 42.448 42.059 0.026 0.000 1.379 220 L HN 0.058 nan 8.230 nan 0.000 0.563 221 G N 0.354 109.160 108.800 0.009 0.000 2.404 221 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.214 221 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.214 221 G C 1.692 176.584 174.900 -0.014 0.000 1.189 221 G CA 0.309 45.412 45.100 0.005 0.000 0.789 221 G HN 0.216 nan 8.290 nan 0.000 0.533 222 R N -0.641 119.839 120.500 -0.034 0.000 2.061 222 R HA 0.107 4.447 4.340 -0.000 0.000 0.230 222 R C 0.186 176.472 176.300 -0.024 0.000 1.140 222 R CA 0.958 57.038 56.100 -0.033 0.000 0.940 222 R CB -0.034 30.238 30.300 -0.047 0.000 0.839 222 R HN 0.083 nan 8.270 nan 0.000 0.429 223 K N 0.477 120.862 120.400 -0.025 0.000 2.551 223 K HA 0.279 4.599 4.320 -0.000 0.000 0.269 223 K C -1.298 175.290 176.600 -0.020 0.000 0.949 223 K CA -0.886 55.389 56.287 -0.019 0.000 0.849 223 K CB 2.057 34.548 32.500 -0.015 0.000 1.411 223 K HN -0.213 nan 8.250 nan 0.000 0.432 224 K N 1.935 122.321 120.400 -0.023 0.000 2.270 224 K HA 0.347 4.667 4.320 -0.000 0.000 0.276 224 K C 0.142 176.729 176.600 -0.021 0.000 1.023 224 K CA -0.171 56.097 56.287 -0.031 0.000 0.955 224 K CB 0.609 33.081 32.500 -0.047 0.000 0.975 224 K HN 0.616 nan 8.250 nan 0.000 0.471 225 R N 0.880 121.367 120.500 -0.021 0.000 2.734 225 R HA 0.517 4.857 4.340 -0.000 0.000 0.271 225 R C -2.940 173.346 176.300 -0.023 0.000 1.021 225 R CA -2.309 53.784 56.100 -0.011 0.000 0.893 225 R CB 0.281 30.582 30.300 0.000 0.000 1.244 225 R HN 0.226 nan 8.270 nan 0.000 0.464 226 P HA 0.065 nan 4.420 nan 0.000 0.265 226 P C -0.690 176.610 177.300 0.000 0.000 1.193 226 P CA 0.243 63.307 63.100 -0.059 0.000 0.765 226 P CB 0.402 32.003 31.700 -0.164 0.000 0.823 227 I N 2.903 123.496 120.570 0.037 0.000 2.377 227 I HA 0.273 4.443 4.170 -0.000 0.000 0.293 227 I C 0.345 176.556 176.117 0.158 0.000 0.987 227 I CA -0.591 60.760 61.300 0.085 0.000 1.185 227 I CB 1.092 39.132 38.000 0.065 0.000 1.341 227 I HN 0.419 nan 8.210 nan 0.000 0.455 228 H N 6.342 125.471 119.070 0.098 0.000 2.595 228 H HA 0.474 5.029 4.556 -0.000 0.000 0.313 228 H C -1.321 174.087 175.328 0.132 0.000 1.023 228 H CA -0.718 55.428 56.048 0.163 0.000 1.218 228 H CB 1.286 31.133 29.762 0.142 0.000 1.403 228 H HN 0.439 nan 8.280 nan 0.000 0.477 229 L N 4.589 125.732 121.223 -0.133 0.000 2.257 229 L HA 0.391 4.731 4.340 -0.000 0.000 0.290 229 L C -0.543 176.291 176.870 -0.059 0.000 1.044 229 L CA 0.071 54.898 54.840 -0.021 0.000 0.810 229 L CB 1.364 43.420 42.059 -0.003 0.000 1.193 229 L HN 0.573 nan 8.230 nan 0.000 0.425 230 S N 5.462 121.182 115.700 0.032 0.000 2.505 230 S HA 0.410 4.880 4.470 -0.000 0.000 0.280 230 S C -0.849 173.647 174.600 -0.173 0.000 1.197 230 S CA -0.460 57.701 58.200 -0.065 0.000 1.138 230 S CB -0.306 62.760 63.200 -0.223 0.000 1.010 230 S HN 0.436 nan 8.310 nan 0.000 0.480 231 F N 4.222 124.048 119.950 -0.206 0.000 2.404 231 F HA 0.373 4.900 4.527 -0.000 0.000 0.358 231 F C 0.320 175.961 175.800 -0.265 0.000 1.120 231 F CA -1.120 56.771 58.000 -0.182 0.000 1.144 231 F CB 0.725 39.649 39.000 -0.127 0.000 1.133 231 F HN 0.401 nan 8.300 nan 0.000 0.495 232 D N 5.086 125.492 120.400 0.010 0.000 2.274 232 D HA 0.117 4.757 4.640 -0.000 0.000 0.239 232 D C 1.082 177.532 176.300 0.250 0.000 1.104 232 D CA -0.065 53.919 54.000 -0.027 0.000 0.840 232 D CB 1.842 42.667 40.800 0.042 0.000 1.100 232 D HN 0.420 nan 8.370 nan 0.000 0.477 233 V N 3.552 123.583 119.914 0.196 0.000 2.546 233 V HA -0.290 3.830 4.120 -0.000 0.000 0.254 233 V C 1.581 177.807 176.094 0.219 0.000 1.076 233 V CA 2.286 64.710 62.300 0.207 0.000 1.087 233 V CB -0.558 31.319 31.823 0.090 0.000 0.674 233 V HN 0.670 nan 8.190 nan 0.000 0.470 234 D N -0.125 120.388 120.400 0.188 0.000 2.323 234 D HA 0.064 4.703 4.640 -0.000 0.000 0.239 234 D C 1.744 178.146 176.300 0.169 0.000 1.129 234 D CA 0.836 54.947 54.000 0.186 0.000 0.865 234 D CB -0.211 40.715 40.800 0.209 0.000 0.913 234 D HN 0.309 nan 8.370 nan 0.000 0.517 235 G N 0.009 108.917 108.800 0.181 0.000 2.430 235 G HA2 0.063 4.023 3.960 -0.000 0.000 0.216 235 G HA3 0.063 4.023 3.960 -0.000 0.000 0.216 235 G C 0.781 175.763 174.900 0.137 0.000 1.146 235 G CA -0.046 45.113 45.100 0.098 0.000 0.793 235 G HN 0.283 nan 8.290 nan 0.000 0.537 236 L N 0.299 121.660 121.223 0.230 0.000 2.439 236 L HA 0.305 4.644 4.340 -0.000 0.000 0.259 236 L C -0.061 176.969 176.870 0.267 0.000 1.129 236 L CA -0.840 54.150 54.840 0.251 0.000 0.803 236 L CB 0.955 43.185 42.059 0.284 0.000 1.161 236 L HN 0.043 nan 8.230 nan 0.000 0.462 237 D N 0.807 121.426 120.400 0.365 0.000 2.414 237 D HA 0.054 4.694 4.640 -0.000 0.000 0.242 237 D C -1.700 174.713 176.300 0.187 0.000 1.129 237 D CA -0.998 53.163 54.000 0.267 0.000 0.885 237 D CB 1.209 42.181 40.800 0.288 0.000 1.198 237 D HN 0.207 nan 8.370 nan 0.000 0.437 238 P HA -0.172 nan 4.420 nan 0.000 0.221 238 P C 0.967 178.241 177.300 -0.044 0.000 1.141 238 P CA 0.560 63.684 63.100 0.040 0.000 0.794 238 P CB 0.214 31.929 31.700 0.026 0.000 0.764 239 V N -2.535 117.267 119.914 -0.185 0.000 2.809 239 V HA -0.142 3.977 4.120 -0.000 0.000 0.256 239 V C 1.549 177.309 176.094 -0.557 0.000 1.080 239 V CA 1.645 63.680 62.300 -0.442 0.000 1.102 239 V CB -0.947 30.450 31.823 -0.710 0.000 0.705 239 V HN 0.055 nan 8.190 nan 0.000 0.475 240 F N -0.102 119.893 119.950 0.075 0.000 2.514 240 F HA 0.131 4.658 4.527 -0.000 0.000 0.281 240 F C 1.669 177.527 175.800 0.096 0.000 1.060 240 F CA 0.866 58.927 58.000 0.102 0.000 1.397 240 F CB -0.325 38.782 39.000 0.179 0.000 1.129 240 F HN 0.110 nan 8.300 nan 0.000 0.620 241 T N -1.123 113.589 114.554 0.263 0.000 3.377 241 T HA 0.278 4.628 4.350 -0.000 0.000 0.270 241 T C -1.948 172.821 174.700 0.115 0.000 1.586 241 T CA -1.757 60.449 62.100 0.175 0.000 1.487 241 T CB 0.468 69.448 68.868 0.187 0.000 0.994 241 T HN -0.082 nan 8.240 nan 0.000 0.689 242 P HA 0.037 nan 4.420 nan 0.000 0.220 242 P C 0.792 178.123 177.300 0.052 0.000 1.148 242 P CA 0.504 63.633 63.100 0.048 0.000 0.803 242 P CB -0.054 31.657 31.700 0.018 0.000 0.782 243 A N 0.962 123.815 122.820 0.055 0.000 3.063 243 A HA 0.396 4.716 4.320 -0.000 0.000 0.263 243 A C 0.277 177.898 177.584 0.060 0.000 1.736 243 A CA 0.099 52.166 52.037 0.050 0.000 1.408 243 A CB -1.324 17.702 19.000 0.043 0.000 1.108 243 A HN 0.306 nan 8.150 nan 0.000 0.621 244 T N -3.196 111.400 114.554 0.069 0.000 2.916 244 T HA 0.536 4.886 4.350 -0.000 0.000 0.305 244 T C 0.907 175.656 174.700 0.083 0.000 1.119 244 T CA 0.022 62.171 62.100 0.083 0.000 1.008 244 T CB 1.504 70.435 68.868 0.106 0.000 1.129 244 T HN 0.423 nan 8.240 nan 0.000 0.480 245 G N 0.434 109.289 108.800 0.091 0.000 2.598 245 G HA2 0.278 4.238 3.960 -0.000 0.000 0.215 245 G HA3 0.278 4.238 3.960 -0.000 0.000 0.215 245 G C 0.350 175.308 174.900 0.097 0.000 1.131 245 G CA 0.194 45.347 45.100 0.087 0.000 0.785 245 G HN 0.867 nan 8.290 nan 0.000 0.539 246 T N 2.024 116.645 114.554 0.112 0.000 3.583 246 T HA 0.317 4.667 4.350 -0.000 0.000 0.266 246 T C -2.988 171.826 174.700 0.190 0.000 1.296 246 T CA -0.927 61.244 62.100 0.119 0.000 1.668 246 T CB 2.314 71.195 68.868 0.022 0.000 0.832 246 T HN 0.034 nan 8.240 nan 0.000 0.649 247 P HA 0.493 nan 4.420 nan 0.000 0.285 247 P C -0.700 176.665 177.300 0.109 0.000 1.259 247 P CA -0.376 62.799 63.100 0.125 0.000 0.794 247 P CB 1.550 33.303 31.700 0.087 0.000 0.940 248 V N 3.834 123.799 119.914 0.086 0.000 2.604 248 V HA 0.265 4.385 4.120 -0.000 0.000 0.305 248 V C 0.823 176.936 176.094 0.031 0.000 1.043 248 V CA -1.046 61.280 62.300 0.044 0.000 0.888 248 V CB 1.916 33.729 31.823 -0.016 0.000 0.995 248 V HN 0.499 nan 8.190 nan 0.000 0.429 249 V N 1.139 121.067 119.914 0.022 0.000 3.051 249 V HA 0.790 4.910 4.120 -0.000 0.000 0.306 249 V C 1.062 177.169 176.094 0.021 0.000 1.083 249 V CA 0.435 62.748 62.300 0.021 0.000 1.104 249 V CB 0.550 32.381 31.823 0.012 0.000 1.027 249 V HN 1.999 nan 8.190 nan 0.000 0.483 250 G N 1.779 110.600 108.800 0.034 0.000 2.289 250 G HA2 0.062 4.022 3.960 -0.000 0.000 0.280 250 G HA3 0.062 4.022 3.960 -0.000 0.000 0.280 250 G C 0.312 175.243 174.900 0.051 0.000 1.089 250 G CA 0.148 45.272 45.100 0.040 0.000 0.939 250 G HN 1.796 nan 8.290 nan 0.000 0.499 251 G N -1.283 107.568 108.800 0.084 0.000 2.642 251 G HA2 0.739 4.698 3.960 -0.000 0.000 0.291 251 G HA3 0.739 4.698 3.960 -0.000 0.000 0.291 251 G C 0.478 175.453 174.900 0.124 0.000 1.345 251 G CA -1.225 43.931 45.100 0.094 0.000 1.043 251 G HN 0.680 nan 8.290 nan 0.000 0.528 252 L N 0.803 122.092 121.223 0.110 0.000 2.483 252 L HA 0.233 4.573 4.340 -0.000 0.000 0.276 252 L C 1.349 178.283 176.870 0.108 0.000 1.213 252 L CA -0.367 54.526 54.840 0.087 0.000 0.843 252 L CB 0.843 42.939 42.059 0.062 0.000 1.107 252 L HN 0.648 nan 8.230 nan 0.000 0.487 253 S N 1.106 116.815 115.700 0.015 0.000 2.681 253 S HA 0.101 4.570 4.470 -0.000 0.000 0.270 253 S C 0.799 175.119 174.600 -0.468 0.000 1.209 253 S CA -0.472 57.616 58.200 -0.185 0.000 0.988 253 S CB 0.603 63.759 63.200 -0.073 0.000 1.006 253 S HN 0.560 nan 8.310 nan 0.000 0.558 254 Y N 1.336 120.915 120.300 -1.202 0.000 2.145 254 Y HA -0.092 4.458 4.550 -0.000 0.000 0.286 254 Y C 2.649 178.358 175.900 -0.318 0.000 1.145 254 Y CA 1.878 59.512 58.100 -0.777 0.000 1.148 254 Y CB -0.292 37.697 38.460 -0.786 0.000 0.981 254 Y HN 0.676 nan 8.280 nan 0.000 0.507 255 R N 0.126 120.556 120.500 -0.115 0.000 2.073 255 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 255 R C 2.194 178.468 176.300 -0.043 0.000 1.134 255 R CA 1.947 58.024 56.100 -0.039 0.000 0.952 255 R CB -0.323 29.984 30.300 0.012 0.000 0.850 255 R HN 0.490 nan 8.270 nan 0.000 0.433 256 E N -0.551 119.615 120.200 -0.057 0.000 2.110 256 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 256 E C 2.064 178.691 176.600 0.046 0.000 0.988 256 E CA 1.036 57.436 56.400 -0.001 0.000 0.804 256 E CB -0.133 29.554 29.700 -0.022 0.000 0.745 256 E HN 0.498 nan 8.360 nan 0.000 0.458 257 G N 1.341 110.131 108.800 -0.018 0.000 2.404 257 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.215 257 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.215 257 G C 1.572 176.472 174.900 0.001 0.000 1.174 257 G CA 0.328 45.472 45.100 0.073 0.000 0.780 257 G HN 0.087 nan 8.290 nan 0.000 0.537 258 L N -0.969 120.157 121.223 -0.162 0.000 2.131 258 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 258 L C 2.561 179.415 176.870 -0.026 0.000 1.092 258 L CA 0.878 55.623 54.840 -0.158 0.000 0.759 258 L CB -0.396 41.529 42.059 -0.223 0.000 0.903 258 L HN 0.274 nan 8.230 nan 0.000 0.435 259 Y N 0.909 121.168 120.300 -0.068 0.000 2.163 259 Y HA -0.237 4.312 4.550 -0.000 0.000 0.288 259 Y C 2.411 178.310 175.900 -0.002 0.000 1.136 259 Y CA 1.458 59.541 58.100 -0.029 0.000 1.147 259 Y CB -0.120 38.317 38.460 -0.038 0.000 0.987 259 Y HN -0.008 nan 8.280 nan 0.000 0.509 260 I N -0.332 120.283 120.570 0.073 0.000 2.163 260 I HA -0.389 3.781 4.170 -0.000 0.000 0.243 260 I C 2.500 178.620 176.117 0.005 0.000 1.085 260 I CA 2.149 63.462 61.300 0.023 0.000 1.347 260 I CB -0.917 37.128 38.000 0.075 0.000 1.044 260 I HN 0.375 nan 8.210 nan 0.000 0.408 261 T N -1.824 112.745 114.554 0.024 0.000 2.821 261 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 261 T C 1.637 176.319 174.700 -0.031 0.000 1.046 261 T CA 1.169 63.263 62.100 -0.010 0.000 1.139 261 T CB -0.480 68.348 68.868 -0.068 0.000 0.871 261 T HN 0.405 nan 8.240 nan 0.000 0.454 262 E N 0.858 121.012 120.200 -0.078 0.000 2.110 262 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 262 E C 2.496 179.076 176.600 -0.033 0.000 0.988 262 E CA 1.129 57.496 56.400 -0.055 0.000 0.804 262 E CB -0.055 29.570 29.700 -0.125 0.000 0.745 262 E HN 0.508 nan 8.360 nan 0.000 0.458 263 E N 0.511 120.628 120.200 -0.139 0.000 2.107 263 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 263 E C 2.115 178.778 176.600 0.105 0.000 0.982 263 E CA 0.602 56.987 56.400 -0.025 0.000 0.809 263 E CB -0.028 29.661 29.700 -0.018 0.000 0.756 263 E HN 0.362 nan 8.360 nan 0.000 0.459 264 I N 0.369 121.021 120.570 0.138 0.000 2.439 264 I HA -0.252 3.917 4.170 -0.000 0.000 0.251 264 I C 2.405 178.484 176.117 -0.063 0.000 1.139 264 I CA 0.718 62.069 61.300 0.084 0.000 1.438 264 I CB -0.276 37.782 38.000 0.096 0.000 1.085 264 I HN 0.061 nan 8.210 nan 0.000 0.427 265 Y N 2.525 122.762 120.300 -0.106 0.000 2.089 265 Y HA -0.271 4.279 4.550 -0.000 0.000 0.282 265 Y C 2.319 178.172 175.900 -0.078 0.000 1.139 265 Y CA 1.632 59.670 58.100 -0.104 0.000 1.123 265 Y CB -0.378 38.026 38.460 -0.094 0.000 0.980 265 Y HN -0.052 nan 8.280 nan 0.000 0.493 266 K N -0.286 119.897 120.400 -0.363 0.000 2.360 266 K HA -0.149 4.170 4.320 -0.000 0.000 0.201 266 K C 1.996 178.371 176.600 -0.375 0.000 1.046 266 K CA 1.592 57.653 56.287 -0.376 0.000 0.940 266 K CB -0.404 32.018 32.500 -0.130 0.000 0.748 266 K HN 0.628 nan 8.250 nan 0.000 0.465 267 T N -2.742 111.575 114.554 -0.396 0.000 2.904 267 T HA 0.002 4.352 4.350 -0.000 0.000 0.267 267 T C 1.700 176.215 174.700 -0.309 0.000 1.059 267 T CA 0.972 62.822 62.100 -0.416 0.000 1.137 267 T CB -0.224 68.315 68.868 -0.548 0.000 0.879 267 T HN 0.357 nan 8.240 nan 0.000 0.467 268 G N 1.052 109.662 108.800 -0.316 0.000 2.159 268 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.256 268 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.256 268 G C 0.635 175.456 174.900 -0.132 0.000 0.977 268 G CA 0.442 45.406 45.100 -0.227 0.000 0.652 268 G HN 0.587 nan 8.290 nan 0.000 0.531 269 L N -0.316 120.821 121.223 -0.143 0.000 2.640 269 L HA 0.412 4.752 4.340 -0.000 0.000 0.230 269 L C 1.318 178.160 176.870 -0.047 0.000 1.123 269 L CA -0.544 54.242 54.840 -0.090 0.000 0.900 269 L CB 0.188 42.185 42.059 -0.104 0.000 1.146 269 L HN 0.267 nan 8.230 nan 0.000 0.484 270 L N -0.101 121.094 121.223 -0.047 0.000 2.628 270 L HA -0.091 4.249 4.340 -0.000 0.000 0.274 270 L C 1.112 177.998 176.870 0.027 0.000 1.209 270 L CA 0.911 55.739 54.840 -0.020 0.000 0.930 270 L CB 0.941 42.950 42.059 -0.083 0.000 1.183 270 L HN -0.029 nan 8.230 nan 0.000 0.492 271 S N 2.496 118.238 115.700 0.069 0.000 2.613 271 S HA 0.474 4.944 4.470 -0.000 0.000 0.235 271 S C 0.428 175.042 174.600 0.023 0.000 1.073 271 S CA 0.298 58.545 58.200 0.079 0.000 0.899 271 S CB 0.113 63.406 63.200 0.154 0.000 0.818 271 S HN 0.888 nan 8.310 nan 0.000 0.484 272 G N 1.076 109.946 108.800 0.117 0.000 2.620 272 G HA2 0.649 4.609 3.960 -0.000 0.000 0.301 272 G HA3 0.649 4.609 3.960 -0.000 0.000 0.301 272 G C -2.040 172.671 174.900 -0.314 0.000 1.347 272 G CA -0.421 44.637 45.100 -0.069 0.000 0.971 272 G HN 0.318 nan 8.290 nan 0.000 0.488 273 L N 1.369 122.447 121.223 -0.242 0.000 2.455 273 L HA 0.547 4.887 4.340 -0.000 0.000 0.264 273 L C -1.653 175.161 176.870 -0.094 0.000 0.968 273 L CA -0.834 53.887 54.840 -0.198 0.000 0.827 273 L CB 2.524 44.543 42.059 -0.067 0.000 1.317 273 L HN 0.455 nan 8.230 nan 0.000 0.407 274 D N 5.583 125.944 120.400 -0.065 0.000 2.498 274 D HA 0.477 5.117 4.640 -0.000 0.000 0.247 274 D C -0.462 175.827 176.300 -0.017 0.000 1.070 274 D CA -0.225 53.779 54.000 0.007 0.000 0.842 274 D CB 2.945 43.783 40.800 0.064 0.000 1.361 274 D HN 0.239 nan 8.370 nan 0.000 0.484 275 I N 2.842 123.397 120.570 -0.026 0.000 2.464 275 I HA 0.248 4.418 4.170 -0.000 0.000 0.277 275 I C -0.235 175.848 176.117 -0.057 0.000 1.040 275 I CA -0.433 60.835 61.300 -0.053 0.000 1.153 275 I CB 0.410 38.375 38.000 -0.059 0.000 1.274 275 I HN 0.157 nan 8.210 nan 0.000 0.469 276 M N 4.090 123.617 119.600 -0.121 0.000 2.705 276 M HA 0.453 4.933 4.480 -0.000 0.000 0.311 276 M C 0.839 177.090 176.300 -0.082 0.000 1.214 276 M CA -0.371 54.838 55.300 -0.151 0.000 0.920 276 M CB 0.955 33.290 32.600 -0.442 0.000 1.687 276 M HN 0.320 nan 8.290 nan 0.000 0.481 277 E N -0.997 119.193 120.200 -0.017 0.000 2.971 277 E HA -0.124 4.226 4.350 -0.000 0.000 0.278 277 E C -0.869 175.763 176.600 0.053 0.000 1.009 277 E CA 0.320 56.748 56.400 0.047 0.000 0.862 277 E CB -2.261 27.480 29.700 0.068 0.000 1.436 277 E HN 0.520 nan 8.360 nan 0.000 0.434 278 V N 1.929 121.866 119.914 0.038 0.000 2.455 278 V HA 0.199 4.319 4.120 -0.000 0.000 0.273 278 V C 0.759 176.879 176.094 0.043 0.000 1.045 278 V CA -0.257 62.067 62.300 0.040 0.000 0.976 278 V CB 1.237 33.076 31.823 0.026 0.000 0.993 278 V HN 0.129 nan 8.190 nan 0.000 0.475 279 N N 7.746 126.472 118.700 0.044 0.000 2.626 279 N HA 0.338 5.078 4.740 -0.000 0.000 0.249 279 N C -1.646 173.883 175.510 0.033 0.000 1.021 279 N CA -2.012 51.060 53.050 0.038 0.000 0.886 279 N CB 2.392 40.902 38.487 0.039 0.000 1.149 279 N HN 0.290 nan 8.380 nan 0.000 0.517 280 P HA -0.044 nan 4.420 nan 0.000 0.236 280 P C 0.562 177.874 177.300 0.021 0.000 1.172 280 P CA 0.901 64.016 63.100 0.025 0.000 0.759 280 P CB 0.001 31.715 31.700 0.024 0.000 0.843 281 T N -4.530 110.036 114.554 0.020 0.000 3.085 281 T HA 0.251 4.601 4.350 -0.000 0.000 0.264 281 T C 1.027 175.737 174.700 0.016 0.000 1.019 281 T CA -0.153 61.956 62.100 0.016 0.000 0.910 281 T CB -0.575 68.300 68.868 0.012 0.000 1.059 281 T HN 0.027 nan 8.240 nan 0.000 0.542 282 L N 1.471 122.706 121.223 0.021 0.000 2.872 282 L HA 0.468 4.808 4.340 -0.000 0.000 0.245 282 L C 1.087 177.971 176.870 0.023 0.000 1.211 282 L CA -0.718 54.136 54.840 0.023 0.000 1.013 282 L CB 0.118 42.196 42.059 0.031 0.000 1.326 282 L HN 0.378 nan 8.230 nan 0.000 0.525 283 G N 0.111 108.923 108.800 0.019 0.000 2.339 283 G HA2 0.137 4.097 3.960 -0.000 0.000 0.287 283 G HA3 0.137 4.097 3.960 -0.000 0.000 0.287 283 G C 0.690 175.596 174.900 0.011 0.000 1.163 283 G CA -0.359 44.751 45.100 0.016 0.000 0.872 283 G HN 0.123 nan 8.290 nan 0.000 0.464 284 K N 0.946 121.352 120.400 0.008 0.000 2.097 284 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 284 K C 1.049 177.650 176.600 0.003 0.000 1.049 284 K CA 1.593 57.882 56.287 0.004 0.000 0.933 284 K CB 0.018 32.519 32.500 0.001 0.000 0.717 284 K HN 0.627 nan 8.250 nan 0.000 0.442 285 T N -3.891 110.665 114.554 0.002 0.000 2.896 285 T HA 0.310 4.660 4.350 -0.000 0.000 0.297 285 T C -2.459 172.243 174.700 0.004 0.000 1.108 285 T CA -1.910 60.191 62.100 0.001 0.000 1.004 285 T CB 1.826 70.693 68.868 -0.002 0.000 1.159 285 T HN -0.251 nan 8.240 nan 0.000 0.499 286 P HA -0.148 nan 4.420 nan 0.000 0.217 286 P C 1.346 178.650 177.300 0.007 0.000 1.148 286 P CA 1.417 64.521 63.100 0.006 0.000 0.828 286 P CB 0.096 31.798 31.700 0.005 0.000 0.783 287 E N 0.345 120.547 120.200 0.004 0.000 2.208 287 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 287 E C 1.654 178.257 176.600 0.006 0.000 0.988 287 E CA 1.321 57.723 56.400 0.003 0.000 0.828 287 E CB -1.226 28.473 29.700 -0.003 0.000 0.763 287 E HN 0.269 nan 8.360 nan 0.000 0.478 288 E N 0.374 120.577 120.200 0.006 0.000 2.150 288 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 288 E C 2.000 178.614 176.600 0.022 0.000 0.985 288 E CA 1.167 57.573 56.400 0.010 0.000 0.814 288 E CB 0.130 29.833 29.700 0.006 0.000 0.752 288 E HN 0.217 nan 8.360 nan 0.000 0.466 289 V N 0.926 120.852 119.914 0.020 0.000 2.407 289 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 289 V C 2.301 178.411 176.094 0.027 0.000 1.041 289 V CA 1.852 64.167 62.300 0.025 0.000 1.040 289 V CB -0.491 31.344 31.823 0.020 0.000 0.671 289 V HN 0.270 nan 8.190 nan 0.000 0.455 290 T N -0.234 114.333 114.554 0.022 0.000 2.746 290 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 290 T C 2.059 176.778 174.700 0.031 0.000 1.039 290 T CA 1.744 63.858 62.100 0.022 0.000 1.142 290 T CB -0.265 68.612 68.868 0.015 0.000 0.866 290 T HN 0.364 nan 8.240 nan 0.000 0.444 291 R N 0.483 121.003 120.500 0.033 0.000 2.081 291 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 291 R C 2.265 178.615 176.300 0.084 0.000 1.131 291 R CA 1.734 57.863 56.100 0.050 0.000 0.960 291 R CB -0.505 29.818 30.300 0.040 0.000 0.856 291 R HN 0.327 nan 8.270 nan 0.000 0.436 292 T N 0.615 115.212 114.554 0.073 0.000 2.701 292 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 292 T C 1.933 176.671 174.700 0.062 0.000 1.040 292 T CA 1.443 63.591 62.100 0.081 0.000 1.147 292 T CB -0.265 68.642 68.868 0.066 0.000 0.865 292 T HN 0.026 nan 8.240 nan 0.000 0.426 293 V N 2.855 122.796 119.914 0.044 0.000 2.231 293 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 293 V C 2.496 178.609 176.094 0.031 0.000 1.054 293 V CA 1.761 64.079 62.300 0.030 0.000 1.015 293 V CB -0.745 31.093 31.823 0.025 0.000 0.638 293 V HN 0.438 nan 8.190 nan 0.000 0.444 294 N N -0.061 118.666 118.700 0.045 0.000 2.137 294 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 294 N C 1.879 177.441 175.510 0.087 0.000 1.017 294 N CA 1.986 55.069 53.050 0.055 0.000 0.859 294 N CB -0.600 37.919 38.487 0.054 0.000 1.002 294 N HN 0.493 nan 8.380 nan 0.000 0.428 295 T N 0.682 115.312 114.554 0.126 0.000 2.821 295 T HA 0.015 4.364 4.350 -0.000 0.000 0.267 295 T C 1.931 176.620 174.700 -0.017 0.000 1.046 295 T CA 1.170 63.377 62.100 0.179 0.000 1.139 295 T CB -0.208 68.819 68.868 0.264 0.000 0.871 295 T HN 0.343 nan 8.240 nan 0.000 0.454 296 A N 0.821 123.617 122.820 -0.041 0.000 1.898 296 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 296 A C 2.534 180.049 177.584 -0.115 0.000 1.181 296 A CA 1.176 53.138 52.037 -0.125 0.000 0.620 296 A CB -0.915 18.039 19.000 -0.076 0.000 0.819 296 A HN 0.353 nan 8.150 nan 0.000 0.442 297 V N -0.173 119.712 119.914 -0.049 0.000 2.358 297 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 297 V C 3.040 179.108 176.094 -0.043 0.000 1.047 297 V CA 1.862 64.142 62.300 -0.032 0.000 1.035 297 V CB -1.118 30.704 31.823 -0.003 0.000 0.658 297 V HN 0.612 nan 8.190 nan 0.000 0.452 298 A N -0.304 122.494 122.820 -0.037 0.000 1.902 298 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 298 A C 2.200 179.700 177.584 -0.140 0.000 1.181 298 A CA 1.692 53.700 52.037 -0.047 0.000 0.623 298 A CB -0.514 18.503 19.000 0.028 0.000 0.818 298 A HN 0.498 nan 8.150 nan 0.000 0.443 299 L N -0.745 120.340 121.223 -0.231 0.000 2.083 299 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 299 L C 2.762 179.476 176.870 -0.259 0.000 1.083 299 L CA 1.682 56.323 54.840 -0.331 0.000 0.752 299 L CB -0.750 40.961 42.059 -0.580 0.000 0.899 299 L HN 0.351 nan 8.230 nan 0.000 0.433 300 T N 0.092 114.534 114.554 -0.187 0.000 2.737 300 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 300 T C 1.972 176.659 174.700 -0.023 0.000 1.038 300 T CA 1.100 63.142 62.100 -0.096 0.000 1.144 300 T CB -0.196 68.661 68.868 -0.018 0.000 0.866 300 T HN 0.176 nan 8.240 nan 0.000 0.434 301 L N 0.807 122.021 121.223 -0.014 0.000 2.046 301 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 301 L C 2.884 179.717 176.870 -0.061 0.000 1.077 301 L CA 1.018 55.870 54.840 0.019 0.000 0.747 301 L CB -0.615 41.441 42.059 -0.004 0.000 0.896 301 L HN 0.277 nan 8.230 nan 0.000 0.432 302 S N -0.817 114.808 115.700 -0.125 0.000 2.383 302 S HA -0.234 4.236 4.470 -0.000 0.000 0.229 302 S C 2.092 176.570 174.600 -0.204 0.000 1.030 302 S CA 1.578 59.680 58.200 -0.164 0.000 1.002 302 S CB -0.334 62.772 63.200 -0.157 0.000 0.829 302 S HN 0.531 nan 8.310 nan 0.000 0.467 303 C N 0.406 119.542 119.300 -0.274 0.000 2.419 303 C HA 0.088 4.548 4.460 -0.000 0.000 0.283 303 C C 1.259 175.888 174.990 -0.602 0.000 1.373 303 C CA 0.258 59.002 59.018 -0.456 0.000 1.781 303 C CB -1.632 25.674 27.740 -0.724 0.000 1.886 303 C HN 0.612 nan 8.230 nan 0.000 0.520 304 F N -0.060 119.845 119.950 -0.076 0.000 2.855 304 F HA 0.459 4.986 4.527 -0.000 0.000 0.317 304 F C 1.400 177.114 175.800 -0.143 0.000 1.169 304 F CA 0.502 58.482 58.000 -0.033 0.000 1.299 304 F CB -0.104 38.773 39.000 -0.204 0.000 0.962 304 F HN 0.252 nan 8.300 nan 0.000 0.506 305 G N -0.604 107.741 108.800 -0.758 0.000 2.909 305 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.198 305 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.198 305 G C 0.363 174.935 174.900 -0.546 0.000 1.124 305 G CA -0.396 44.133 45.100 -0.952 0.000 0.796 305 G HN 0.099 nan 8.290 nan 0.000 0.489 306 T N 3.690 118.081 114.554 -0.272 0.000 2.778 306 T HA 0.412 4.762 4.350 -0.000 0.000 0.282 306 T C 0.115 174.725 174.700 -0.150 0.000 0.983 306 T CA 0.793 62.799 62.100 -0.156 0.000 1.193 306 T CB 0.522 69.340 68.868 -0.084 0.000 0.938 306 T HN 0.467 nan 8.240 nan 0.000 0.523 307 K N 2.793 123.132 120.400 -0.100 0.000 2.259 307 K HA 0.393 4.713 4.320 -0.000 0.000 0.249 307 K C 1.036 177.629 176.600 -0.013 0.000 0.942 307 K CA -1.043 55.213 56.287 -0.053 0.000 0.816 307 K CB 1.972 34.454 32.500 -0.029 0.000 1.155 307 K HN 0.365 nan 8.250 nan 0.000 0.428 308 R N 1.240 121.746 120.500 0.009 0.000 2.189 308 R HA -0.156 4.184 4.340 -0.000 0.000 0.223 308 R C 1.540 177.861 176.300 0.035 0.000 1.092 308 R CA 1.586 57.705 56.100 0.031 0.000 0.989 308 R CB 0.003 30.332 30.300 0.050 0.000 0.876 308 R HN 0.720 nan 8.270 nan 0.000 0.457 309 E N 0.025 120.246 120.200 0.035 0.000 2.427 309 E HA 0.082 4.432 4.350 -0.000 0.000 0.196 309 E C 0.631 177.255 176.600 0.041 0.000 1.028 309 E CA 0.434 56.859 56.400 0.041 0.000 0.864 309 E CB 0.265 29.993 29.700 0.046 0.000 0.813 309 E HN 0.227 nan 8.360 nan 0.000 0.514 310 G N -0.004 108.815 108.800 0.031 0.000 2.479 310 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.686 310 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.686 310 G C -1.474 173.445 174.900 0.031 0.000 1.295 310 G CA -0.410 44.712 45.100 0.037 0.000 0.922 310 G HN 0.172 nan 8.290 nan 0.000 0.582 311 N N -0.049 118.676 118.700 0.042 0.000 2.708 311 N HA 0.687 5.427 4.740 -0.000 0.000 0.257 311 N C -1.032 174.528 175.510 0.084 0.000 1.373 311 N CA -0.186 52.868 53.050 0.006 0.000 0.843 311 N CB 2.168 40.632 38.487 -0.039 0.000 1.503 311 N HN 1.145 nan 8.380 nan 0.000 0.504 312 H N -1.296 117.773 119.070 -0.002 0.000 3.024 312 H HA 0.412 4.968 4.556 -0.000 0.000 0.324 312 H C -1.345 173.981 175.328 -0.003 0.000 1.347 312 H CA -0.638 55.409 56.048 -0.001 0.000 1.182 312 H CB 1.049 30.811 29.762 0.001 0.000 1.889 312 H HN 0.208 nan 8.280 nan 0.000 0.528 313 K N 0.000 120.485 120.400 0.142 0.000 2.780 313 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 313 K CA 0.000 56.328 56.287 0.069 0.000 0.838 313 K CB 0.000 32.530 32.500 0.050 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543