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_A 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 0.168 0.000 0.988 6 K CA 0.000 56.355 56.287 0.114 0.000 0.838 6 K CB 0.000 32.601 32.500 0.168 0.000 1.064 7 P HA 0.566 nan 4.420 nan 0.000 0.287 7 P C -0.756 176.536 177.300 -0.012 0.000 1.290 7 P CA -0.719 62.423 63.100 0.070 0.000 0.889 7 P CB 1.389 33.106 31.700 0.028 0.000 1.190 8 I N 0.566 121.066 120.570 -0.116 0.000 2.525 8 I HA 0.372 4.586 4.170 0.074 0.000 0.301 8 I C 0.347 176.369 176.117 -0.158 0.000 0.992 8 I CA -0.548 60.589 61.300 -0.272 0.000 1.162 8 I CB 1.614 39.267 38.000 -0.579 0.000 1.332 8 I HN 0.403 nan 8.210 nan 0.000 0.458 9 E N 5.491 125.613 120.200 -0.129 0.000 2.279 9 E HA 0.419 4.813 4.350 0.074 0.000 0.252 9 E C -1.491 175.080 176.600 -0.048 0.000 0.894 9 E CA -0.590 55.775 56.400 -0.059 0.000 0.785 9 E CB 1.042 30.730 29.700 -0.019 0.000 1.237 9 E HN 0.338 nan 8.360 nan 0.000 0.418 10 I N 5.421 125.970 120.570 -0.034 0.000 2.416 10 I HA 0.247 4.461 4.170 0.074 0.000 0.288 10 I C -0.241 175.888 176.117 0.020 0.000 1.051 10 I CA 0.108 61.400 61.300 -0.013 0.000 1.375 10 I CB 0.806 38.797 38.000 -0.014 0.000 1.407 10 I HN 0.560 nan 8.210 nan 0.000 0.516 11 I N 5.948 126.519 120.570 0.002 0.000 2.439 11 I HA 0.402 4.617 4.170 0.074 0.000 0.283 11 I C 0.595 176.718 176.117 0.010 0.000 1.023 11 I CA -0.547 60.734 61.300 -0.032 0.000 1.100 11 I CB 1.507 39.440 38.000 -0.112 0.000 1.238 11 I HN 0.661 nan 8.210 nan 0.000 0.445 12 G N 4.417 113.234 108.800 0.029 0.000 2.403 12 G HA2 0.538 4.543 3.960 0.074 0.000 0.259 12 G HA3 0.538 4.543 3.960 0.074 0.000 0.259 12 G C -0.125 174.832 174.900 0.094 0.000 1.244 12 G CA -0.294 44.842 45.100 0.059 0.000 0.849 12 G HN 0.754 nan 8.290 nan 0.000 0.532 13 A N 4.594 127.534 122.820 0.199 0.000 3.105 13 A HA 0.607 4.972 4.320 0.074 0.000 0.336 13 A C -2.130 175.752 177.584 0.496 0.000 1.042 13 A CA -1.261 51.041 52.037 0.442 0.000 0.851 13 A CB 1.180 20.400 19.000 0.367 0.000 1.068 13 A HN 0.483 nan 8.150 nan 0.000 0.477 14 P HA 0.137 nan 4.420 nan 0.000 0.235 14 P C -0.887 176.685 177.300 0.454 0.000 1.765 14 P CA 0.374 63.693 63.100 0.365 0.000 1.034 14 P CB -0.553 31.298 31.700 0.251 0.000 1.984 15 F N 2.067 122.081 119.950 0.107 0.000 2.508 15 F HA 0.417 4.988 4.527 0.073 0.000 0.325 15 F C 1.033 176.804 175.800 -0.048 0.000 1.090 15 F CA -0.439 57.497 58.000 -0.107 0.000 0.945 15 F CB 2.217 40.937 39.000 -0.467 0.000 1.156 15 F HN 0.069 nan 8.300 nan 0.000 0.463 16 S N 2.118 117.388 115.700 -0.717 0.000 2.744 16 S HA 0.155 4.670 4.470 0.074 0.000 0.265 16 S C 0.734 174.962 174.600 -0.620 0.000 1.065 16 S CA -0.397 57.519 58.200 -0.474 0.000 1.191 16 S CB -0.035 63.013 63.200 -0.253 0.000 1.150 16 S HN 0.508 nan 8.310 nan 0.000 0.646 17 K N 2.021 121.727 120.400 -1.157 0.000 2.643 17 K HA 0.186 4.551 4.320 0.074 0.000 0.193 17 K C 1.406 177.830 176.600 -0.295 0.000 1.027 17 K CA 0.731 56.626 56.287 -0.655 0.000 1.033 17 K CB -0.707 31.446 32.500 -0.579 0.000 0.827 17 K HN 0.592 nan 8.250 nan 0.000 0.500 18 G N 0.803 109.462 108.800 -0.235 0.000 3.042 18 G HA2 -0.024 3.981 3.960 0.074 0.000 0.212 18 G HA3 -0.024 3.981 3.960 0.074 0.000 0.212 18 G C 0.248 174.982 174.900 -0.277 0.000 1.166 18 G CA 0.066 45.146 45.100 -0.032 0.000 0.767 18 G HN 0.387 nan 8.290 nan 0.000 0.546 19 Q N -2.372 117.220 119.800 -0.347 0.000 2.738 19 Q HA 0.453 4.838 4.340 0.074 0.000 0.301 19 Q C -2.707 173.149 176.000 -0.240 0.000 0.901 19 Q CA -1.301 54.231 55.803 -0.452 0.000 0.756 19 Q CB 0.907 29.174 28.738 -0.786 0.000 1.463 19 Q HN -0.126 nan 8.270 nan 0.000 0.432 20 P HA -0.070 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 1.136 64.175 63.100 -0.102 0.000 0.879 20 P CB 0.152 31.814 31.700 -0.065 0.000 0.786 21 R N 0.003 120.459 120.500 -0.073 0.000 2.370 21 R HA 0.291 4.676 4.340 0.074 0.000 0.309 21 R C 1.547 177.810 176.300 -0.062 0.000 1.059 21 R CA 0.316 56.386 56.100 -0.049 0.000 0.981 21 R CB -0.081 30.205 30.300 -0.022 0.000 0.972 21 R HN 0.141 nan 8.270 nan 0.000 0.437 22 G N 2.137 110.904 108.800 -0.054 0.000 2.712 22 G HA2 -0.116 3.889 3.960 0.074 0.000 0.212 22 G HA3 -0.116 3.889 3.960 0.074 0.000 0.212 22 G C 1.335 176.217 174.900 -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 1.262 110.053 108.800 -0.015 0.000 2.462 23 G HA2 -0.213 3.792 3.960 0.074 0.000 0.220 23 G HA3 -0.213 3.792 3.960 0.074 0.000 0.220 23 G C 1.897 176.804 174.900 0.012 0.000 1.121 23 G CA 1.698 46.799 45.100 0.003 0.000 0.758 23 G HN 0.632 nan 8.290 nan 0.000 0.559 24 V N -0.732 119.188 119.914 0.009 0.000 2.568 24 V HA -0.206 3.959 4.120 0.074 0.000 0.253 24 V C 2.214 178.333 176.094 0.043 0.000 1.072 24 V CA 2.196 64.513 62.300 0.028 0.000 1.084 24 V CB -0.823 31.017 31.823 0.028 0.000 0.676 24 V HN 0.534 nan 8.190 nan 0.000 0.469 25 E N 0.880 121.098 120.200 0.030 0.000 2.331 25 E HA -0.183 4.211 4.350 0.074 0.000 0.199 25 E C 1.831 178.476 176.600 0.075 0.000 1.008 25 E CA 1.213 57.653 56.400 0.067 0.000 0.843 25 E CB -0.255 29.474 29.700 0.048 0.000 0.761 25 E HN 0.688 nan 8.360 nan 0.000 0.507 26 K N 0.220 120.651 120.400 0.051 0.000 2.404 26 K HA 0.074 4.439 4.320 0.074 0.000 0.194 26 K C 1.923 178.551 176.600 0.046 0.000 1.023 26 K CA 0.265 56.580 56.287 0.045 0.000 1.094 26 K CB 0.528 33.047 32.500 0.032 0.000 0.841 26 K HN 0.100 nan 8.250 nan 0.000 0.523 27 G N 2.922 111.754 108.800 0.053 0.000 2.446 27 G HA2 -0.188 3.817 3.960 0.074 0.000 0.217 27 G HA3 -0.188 3.817 3.960 0.074 0.000 0.217 27 G C -1.044 173.884 174.900 0.047 0.000 1.168 27 G CA 0.621 45.750 45.100 0.048 0.000 0.771 27 G HN 0.195 nan 8.290 nan 0.000 0.551 28 P HA -0.062 nan 4.420 nan 0.000 0.215 28 P C 2.197 179.521 177.300 0.040 0.000 1.157 28 P CA 2.130 65.263 63.100 0.056 0.000 0.868 28 P CB -0.127 31.619 31.700 0.077 0.000 0.788 29 A N -0.349 122.495 122.820 0.039 0.000 1.929 29 A HA -0.007 4.357 4.320 0.074 0.000 0.216 29 A C 2.277 179.875 177.584 0.023 0.000 1.176 29 A CA 1.763 53.817 52.037 0.029 0.000 0.628 29 A CB -1.523 17.494 19.000 0.029 0.000 0.816 29 A HN 0.178 nan 8.150 nan 0.000 0.444 30 A N -0.314 122.521 122.820 0.025 0.000 1.969 30 A HA 0.044 4.409 4.320 0.074 0.000 0.218 30 A C 2.096 179.691 177.584 0.018 0.000 1.169 30 A CA 1.298 53.347 52.037 0.021 0.000 0.635 30 A CB -0.496 18.518 19.000 0.023 0.000 0.810 30 A HN 0.457 nan 8.150 nan 0.000 0.445 31 L N -1.184 120.050 121.223 0.019 0.000 2.156 31 L HA -0.104 4.280 4.340 0.074 0.000 0.208 31 L C 2.784 179.661 176.870 0.011 0.000 1.095 31 L CA 0.958 55.806 54.840 0.014 0.000 0.770 31 L CB -0.349 41.718 42.059 0.013 0.000 0.914 31 L HN 0.326 nan 8.230 nan 0.000 0.439 32 R N 0.024 120.532 120.500 0.013 0.000 2.119 32 R HA -0.133 4.252 4.340 0.074 0.000 0.222 32 R C 2.166 178.471 176.300 0.008 0.000 1.088 32 R CA 0.790 56.895 56.100 0.009 0.000 0.984 32 R CB -0.089 30.217 30.300 0.011 0.000 0.884 32 R HN 0.227 nan 8.270 nan 0.000 0.447 33 K N 0.804 121.210 120.400 0.010 0.000 2.288 33 K HA 0.009 4.373 4.320 0.074 0.000 0.201 33 K C 1.521 178.126 176.600 0.009 0.000 1.048 33 K CA 0.918 57.210 56.287 0.009 0.000 0.956 33 K CB 0.152 32.658 32.500 0.011 0.000 0.746 33 K HN 0.080 nan 8.250 nan 0.000 0.461 34 A N 0.222 123.048 122.820 0.010 0.000 2.238 34 A HA 0.222 4.586 4.320 0.074 0.000 0.208 34 A C 1.158 178.747 177.584 0.009 0.000 1.177 34 A CA 0.590 52.633 52.037 0.010 0.000 0.804 34 A CB -0.442 18.566 19.000 0.013 0.000 0.823 34 A HN 0.485 nan 8.150 nan 0.000 0.482 35 G N -1.195 107.608 108.800 0.006 0.000 2.137 35 G HA2 -0.242 3.763 3.960 0.074 0.000 0.237 35 G HA3 -0.242 3.763 3.960 0.074 0.000 0.237 35 G C 0.688 175.589 174.900 0.003 0.000 1.002 35 G CA 0.512 45.614 45.100 0.004 0.000 0.702 35 G HN 0.811 nan 8.290 nan 0.000 0.515 36 L N 0.553 121.778 121.223 0.003 0.000 1.978 36 L HA -0.097 4.287 4.340 0.074 0.000 0.218 36 L C 2.883 179.749 176.870 -0.006 0.000 1.075 36 L CA 3.100 57.941 54.840 0.001 0.000 0.767 36 L CB -0.886 41.174 42.059 0.001 0.000 0.890 36 L HN 0.377 nan 8.230 nan 0.000 0.434 37 V N -0.350 119.557 119.914 -0.011 0.000 2.332 37 V HA -0.286 3.878 4.120 0.074 0.000 0.248 37 V C 2.569 178.653 176.094 -0.017 0.000 1.055 37 V CA 1.900 64.188 62.300 -0.020 0.000 1.038 37 V CB -0.830 30.982 31.823 -0.019 0.000 0.651 37 V HN 0.458 nan 8.190 nan 0.000 0.450 38 E N 0.537 120.731 120.200 -0.009 0.000 2.031 38 E HA -0.193 4.201 4.350 0.074 0.000 0.193 38 E C 2.221 178.819 176.600 -0.003 0.000 0.994 38 E CA 1.333 57.729 56.400 -0.006 0.000 0.800 38 E CB -0.366 29.332 29.700 -0.003 0.000 0.752 38 E HN 0.562 nan 8.360 nan 0.000 0.447 39 K N 0.212 120.612 120.400 -0.000 0.000 2.097 39 K HA -0.076 4.288 4.320 0.074 0.000 0.206 39 K C 2.144 178.748 176.600 0.007 0.000 1.049 39 K CA 0.911 57.201 56.287 0.005 0.000 0.933 39 K CB -0.211 32.294 32.500 0.008 0.000 0.717 39 K HN 0.113 nan 8.250 nan 0.000 0.442 40 L N 0.993 122.215 121.223 -0.002 0.000 2.201 40 L HA -0.139 4.245 4.340 0.074 0.000 0.212 40 L C 1.891 178.754 176.870 -0.011 0.000 1.105 40 L CA 1.104 55.937 54.840 -0.012 0.000 0.775 40 L CB -0.101 41.920 42.059 -0.063 0.000 0.913 40 L HN 0.139 nan 8.230 nan 0.000 0.440 41 K N -0.211 120.183 120.400 -0.011 0.000 2.459 41 K HA -0.063 4.302 4.320 0.074 0.000 0.193 41 K C 1.324 177.928 176.600 0.006 0.000 1.030 41 K CA 0.486 56.770 56.287 -0.005 0.000 1.026 41 K CB 0.187 32.681 32.500 -0.011 0.000 0.809 41 K HN 0.400 nan 8.250 nan 0.000 0.504 42 E N 0.566 120.772 120.200 0.010 0.000 2.447 42 E HA -0.043 4.351 4.350 0.074 0.000 0.195 42 E C 0.911 177.520 176.600 0.016 0.000 1.028 42 E CA 0.355 56.761 56.400 0.010 0.000 0.876 42 E CB 0.339 30.044 29.700 0.008 0.000 0.885 42 E HN 0.308 nan 8.360 nan 0.000 0.500 43 T N -0.223 114.353 114.554 0.036 0.000 2.889 43 T HA -0.002 4.393 4.350 0.074 0.000 0.340 43 T C 1.193 175.919 174.700 0.043 0.000 1.145 43 T CA -0.215 61.921 62.100 0.060 0.000 0.986 43 T CB 0.557 69.516 68.868 0.152 0.000 1.461 43 T HN 0.152 nan 8.240 nan 0.000 0.541 44 E N -1.258 118.959 120.200 0.030 0.000 2.489 44 E HA 0.125 4.520 4.350 0.074 0.000 0.193 44 E C -0.616 175.879 176.600 -0.176 0.000 1.057 44 E CA -0.279 56.062 56.400 -0.097 0.000 0.866 44 E CB -0.276 29.318 29.700 -0.177 0.000 0.916 44 E HN 0.645 nan 8.360 nan 0.000 0.500 45 Y N 1.035 121.325 120.300 -0.016 0.000 2.453 45 Y HA 0.318 4.912 4.550 0.074 0.000 0.326 45 Y C 0.487 176.343 175.900 -0.072 0.000 1.186 45 Y CA -1.313 56.756 58.100 -0.051 0.000 1.200 45 Y CB 0.839 39.225 38.460 -0.122 0.000 1.247 45 Y HN -0.089 nan 8.280 nan 0.000 0.482 46 N N 0.982 119.745 118.700 0.105 0.000 2.434 46 N HA 0.310 5.095 4.740 0.074 0.000 0.272 46 N C -1.350 174.159 175.510 -0.001 0.000 1.040 46 N CA -0.208 52.861 53.050 0.031 0.000 0.956 46 N CB 1.773 40.271 38.487 0.019 0.000 1.108 46 N HN 0.236 nan 8.380 nan 0.000 0.481 47 V N 2.980 122.875 119.914 -0.032 0.000 2.398 47 V HA 0.394 4.559 4.120 0.074 0.000 0.286 47 V C 0.501 176.564 176.094 -0.052 0.000 1.026 47 V CA -0.690 61.566 62.300 -0.074 0.000 0.868 47 V CB 1.684 33.454 31.823 -0.088 0.000 0.982 47 V HN 0.461 nan 8.190 nan 0.000 0.443 48 R N 2.475 122.942 120.500 -0.055 0.000 2.562 48 R HA 0.425 4.810 4.340 0.074 0.000 0.298 48 R C -1.376 174.910 176.300 -0.023 0.000 0.961 48 R CA -0.567 55.515 56.100 -0.031 0.000 0.881 48 R CB 1.903 32.192 30.300 -0.018 0.000 1.159 48 R HN 0.732 nan 8.270 nan 0.000 0.450 49 D N 2.015 122.407 120.400 -0.013 0.000 2.464 49 D HA 0.076 4.760 4.640 0.074 0.000 0.243 49 D C 1.023 177.338 176.300 0.025 0.000 1.104 49 D CA -0.197 53.806 54.000 0.006 0.000 0.883 49 D CB 0.459 41.254 40.800 -0.008 0.000 1.050 49 D HN 0.559 nan 8.370 nan 0.000 0.524 50 H N 3.639 122.686 119.070 -0.038 0.000 2.352 50 H HA -0.062 4.538 4.556 0.074 0.000 0.299 50 H C 0.893 176.195 175.328 -0.044 0.000 1.097 50 H CA 2.197 58.221 56.048 -0.040 0.000 1.311 50 H CB 0.400 30.138 29.762 -0.039 0.000 1.377 50 H HN 0.654 nan 8.280 nan 0.000 0.504 51 G N 0.137 109.022 108.800 0.141 0.000 2.409 51 G HA2 -0.171 3.834 3.960 0.074 0.000 0.421 51 G HA3 -0.171 3.834 3.960 0.074 0.000 0.421 51 G C -1.544 173.427 174.900 0.119 0.000 1.259 51 G CA -0.110 45.035 45.100 0.075 0.000 1.011 51 G HN 0.403 nan 8.290 nan 0.000 0.497 52 D N -0.005 120.423 120.400 0.047 0.000 2.175 52 D HA 0.602 5.286 4.640 0.074 0.000 0.248 52 D C 0.778 177.023 176.300 -0.091 0.000 1.047 52 D CA -0.367 53.630 54.000 -0.005 0.000 0.883 52 D CB 1.425 42.220 40.800 -0.008 0.000 1.180 52 D HN 0.515 nan 8.370 nan 0.000 0.438 53 L N 1.323 122.382 121.223 -0.274 0.000 2.439 53 L HA 0.348 4.733 4.340 0.074 0.000 0.269 53 L C 0.360 176.821 176.870 -0.682 0.000 1.179 53 L CA -0.496 54.016 54.840 -0.547 0.000 0.828 53 L CB 0.643 42.135 42.059 -0.946 0.000 1.106 53 L HN 0.442 nan 8.230 nan 0.000 0.467 54 A N 4.239 126.782 122.820 -0.462 0.000 2.506 54 A HA 0.459 4.823 4.320 0.074 0.000 0.320 54 A C -0.709 176.707 177.584 -0.281 0.000 1.424 54 A CA -0.416 51.452 52.037 -0.281 0.000 1.044 54 A CB -0.506 18.416 19.000 -0.130 0.000 1.140 54 A HN 0.416 nan 8.150 nan 0.000 0.538 55 F N 2.432 122.404 119.950 0.038 0.000 2.445 55 F HA 0.313 4.885 4.527 0.074 0.000 0.359 55 F C 0.880 176.708 175.800 0.047 0.000 1.101 55 F CA -0.630 57.394 58.000 0.040 0.000 1.177 55 F CB 1.167 40.248 39.000 0.135 0.000 1.110 55 F HN 0.439 nan 8.300 nan 0.000 0.522 56 V N 0.912 120.952 119.914 0.210 0.000 2.439 56 V HA 0.240 4.405 4.120 0.074 0.000 0.271 56 V C -0.056 176.118 176.094 0.133 0.000 1.040 56 V CA -0.673 61.698 62.300 0.118 0.000 1.002 56 V CB 0.611 32.467 31.823 0.054 0.000 1.000 56 V HN 0.585 nan 8.190 nan 0.000 0.477 57 D N 3.906 124.377 120.400 0.117 0.000 2.255 57 D HA 0.389 5.074 4.640 0.074 0.000 0.249 57 D C -0.327 176.015 176.300 0.070 0.000 1.078 57 D CA -0.188 53.876 54.000 0.107 0.000 0.896 57 D CB 1.909 42.763 40.800 0.089 0.000 1.194 57 D HN 0.522 nan 8.370 nan 0.000 0.429 58 V N 7.313 127.267 119.914 0.066 0.000 2.304 58 V HA 0.180 4.345 4.120 0.074 0.000 0.269 58 V C -0.994 175.127 176.094 0.045 0.000 1.036 58 V CA -1.078 61.251 62.300 0.048 0.000 0.840 58 V CB 1.028 32.877 31.823 0.044 0.000 1.036 58 V HN 0.599 nan 8.190 nan 0.000 0.466 59 P HA -0.168 nan 4.420 nan 0.000 0.213 59 P C 0.322 177.643 177.300 0.035 0.000 1.176 59 P CA 1.203 64.323 63.100 0.033 0.000 0.919 59 P CB 0.164 31.881 31.700 0.028 0.000 0.791 60 N N 1.773 120.495 118.700 0.036 0.000 2.508 60 N HA 0.081 4.865 4.740 0.074 0.000 0.253 60 N C -0.427 175.113 175.510 0.050 0.000 1.145 60 N CA 0.335 53.409 53.050 0.041 0.000 0.973 60 N CB -0.106 38.404 38.487 0.038 0.000 1.305 60 N HN 0.134 nan 8.380 nan 0.000 0.506 61 D N 0.769 121.203 120.400 0.056 0.000 2.656 61 D HA 0.139 4.823 4.640 0.074 0.000 0.303 61 D C -0.569 175.779 176.300 0.080 0.000 1.199 61 D CA -0.234 53.809 54.000 0.071 0.000 0.797 61 D CB 0.371 41.212 40.800 0.068 0.000 1.170 61 D HN 0.047 nan 8.370 nan 0.000 0.509 62 S N 1.493 117.245 115.700 0.086 0.000 2.585 62 S HA 0.369 4.883 4.470 0.074 0.000 0.273 62 S C -2.260 172.414 174.600 0.124 0.000 1.339 62 S CA -0.777 57.476 58.200 0.089 0.000 1.028 62 S CB 0.868 64.116 63.200 0.081 0.000 0.906 62 S HN 0.319 nan 8.310 nan 0.000 0.528 63 P HA 0.066 nan 4.420 nan 0.000 0.265 63 P C -0.751 176.663 177.300 0.190 0.000 1.193 63 P CA -0.146 63.035 63.100 0.135 0.000 0.765 63 P CB 0.171 31.918 31.700 0.078 0.000 0.823 64 F N 4.788 124.794 119.950 0.095 0.000 2.423 64 F HA 0.146 4.717 4.527 0.074 0.000 0.356 64 F C 1.272 177.121 175.800 0.082 0.000 1.170 64 F CA 0.330 58.391 58.000 0.102 0.000 1.163 64 F CB -0.749 38.338 39.000 0.145 0.000 1.318 64 F HN 0.538 nan 8.300 nan 0.000 0.569 65 Q N 2.800 122.418 119.800 -0.302 0.000 1.936 65 Q HA -0.382 4.002 4.340 0.074 0.000 0.357 65 Q C 1.182 177.117 176.000 -0.108 0.000 0.853 65 Q CA 2.332 57.961 55.803 -0.291 0.000 0.966 65 Q CB -1.464 26.985 28.738 -0.482 0.000 2.301 65 Q HN 0.777 nan 8.270 nan 0.000 0.757 66 I N 0.434 120.957 120.570 -0.078 0.000 3.708 66 I HA 0.152 4.367 4.170 0.074 0.000 0.302 66 I C 0.203 176.348 176.117 0.047 0.000 1.255 66 I CA 0.098 61.391 61.300 -0.011 0.000 1.362 66 I CB 0.913 38.902 38.000 -0.019 0.000 1.100 66 I HN 0.144 nan 8.210 nan 0.000 0.434 67 V N 3.806 123.781 119.914 0.103 0.000 2.540 67 V HA 0.010 4.174 4.120 0.074 0.000 0.297 67 V C 0.137 176.334 176.094 0.171 0.000 1.024 67 V CA 0.285 62.691 62.300 0.177 0.000 1.105 67 V CB 0.137 32.152 31.823 0.320 0.000 0.938 67 V HN 0.233 nan 8.190 nan 0.000 0.482 68 K N 3.987 124.465 120.400 0.130 0.000 2.098 68 K HA 0.397 4.761 4.320 0.074 0.000 0.258 68 K C 0.502 177.177 176.600 0.125 0.000 0.973 68 K CA -0.808 55.542 56.287 0.105 0.000 0.898 68 K CB 0.526 33.058 32.500 0.052 0.000 1.057 68 K HN 0.664 nan 8.250 nan 0.000 0.447 69 N N 0.967 119.732 118.700 0.108 0.000 2.708 69 N HA -0.157 4.627 4.740 0.074 0.000 0.251 69 N C -1.874 173.738 175.510 0.170 0.000 1.017 69 N CA 0.514 53.631 53.050 0.112 0.000 0.742 69 N CB -1.121 37.407 38.487 0.068 0.000 0.943 69 N HN 0.561 nan 8.380 nan 0.000 0.539 70 P HA -0.202 nan 4.420 nan 0.000 0.214 70 P C 1.290 178.681 177.300 0.151 0.000 1.163 70 P CA 1.447 64.733 63.100 0.310 0.000 0.883 70 P CB 0.081 31.983 31.700 0.335 0.000 0.788 71 R N -0.079 120.474 120.500 0.087 0.000 2.092 71 R HA -0.008 4.376 4.340 0.074 0.000 0.231 71 R C 2.670 178.958 176.300 -0.020 0.000 1.119 71 R CA 1.501 57.601 56.100 -0.000 0.000 0.970 71 R CB -0.886 29.435 30.300 0.034 0.000 0.864 71 R HN 0.223 nan 8.270 nan 0.000 0.440 72 S N 0.506 116.240 115.700 0.057 0.000 2.383 72 S HA -0.065 4.450 4.470 0.074 0.000 0.227 72 S C 2.127 176.800 174.600 0.122 0.000 1.026 72 S CA 1.043 59.309 58.200 0.111 0.000 0.981 72 S CB -0.036 63.265 63.200 0.169 0.000 0.818 72 S HN 0.063 nan 8.310 nan 0.000 0.472 73 V N 1.585 121.590 119.914 0.152 0.000 2.379 73 V HA -0.045 4.119 4.120 0.074 0.000 0.245 73 V C 2.600 178.531 176.094 -0.272 0.000 1.044 73 V CA 1.808 64.159 62.300 0.084 0.000 1.036 73 V CB -1.343 30.659 31.823 0.298 0.000 0.664 73 V HN 0.574 nan 8.190 nan 0.000 0.453 74 G N -0.398 108.062 108.800 -0.566 0.000 2.443 74 G HA2 -0.256 3.749 3.960 0.074 0.000 0.219 74 G HA3 -0.256 3.749 3.960 0.074 0.000 0.219 74 G C 1.614 176.337 174.900 -0.295 0.000 1.131 74 G CA 0.983 45.516 45.100 -0.945 0.000 0.775 74 G HN 0.424 nan 8.290 nan 0.000 0.547 75 K N 1.023 121.259 120.400 -0.273 0.000 2.044 75 K HA 0.291 4.656 4.320 0.074 0.000 0.204 75 K C 2.735 179.165 176.600 -0.284 0.000 1.049 75 K CA 1.216 57.355 56.287 -0.245 0.000 0.945 75 K CB -0.700 31.720 32.500 -0.133 0.000 0.724 75 K HN 0.097 nan 8.250 nan 0.000 0.440 76 A N 1.206 123.830 122.820 -0.328 0.000 1.948 76 A HA -0.202 4.162 4.320 0.074 0.000 0.220 76 A C 1.902 179.256 177.584 -0.384 0.000 1.177 76 A CA 1.993 53.755 52.037 -0.458 0.000 0.636 76 A CB -0.646 17.495 19.000 -1.432 0.000 0.815 76 A HN 0.400 nan 8.150 nan 0.000 0.449 77 N N -0.939 117.545 118.700 -0.360 0.000 2.376 77 N HA -0.092 4.693 4.740 0.074 0.000 0.177 77 N C 1.728 176.985 175.510 -0.420 0.000 1.024 77 N CA 1.090 54.051 53.050 -0.149 0.000 0.893 77 N CB -0.114 38.491 38.487 0.197 0.000 0.980 77 N HN 0.776 nan 8.380 nan 0.000 0.439 78 E N 1.157 120.817 120.200 -0.900 0.000 2.150 78 E HA -0.145 4.250 4.350 0.074 0.000 0.193 78 E C 1.563 177.737 176.600 -0.710 0.000 0.985 78 E CA 0.810 56.251 56.400 -1.598 0.000 0.814 78 E CB 0.251 28.959 29.700 -1.652 0.000 0.752 78 E HN 0.378 nan 8.360 nan 0.000 0.466 79 Q N 0.249 119.809 119.800 -0.400 0.000 1.990 79 Q HA -0.179 4.205 4.340 0.074 0.000 0.200 79 Q C 2.383 178.292 176.000 -0.151 0.000 0.980 79 Q CA 1.346 57.024 55.803 -0.207 0.000 0.832 79 Q CB -0.281 28.407 28.738 -0.082 0.000 0.897 79 Q HN 0.251 nan 8.270 nan 0.000 0.427 80 L N 1.102 122.282 121.223 -0.072 0.000 2.051 80 L HA -0.224 4.160 4.340 0.074 0.000 0.214 80 L C 2.178 179.027 176.870 -0.034 0.000 1.076 80 L CA 2.296 57.125 54.840 -0.019 0.000 0.758 80 L CB -0.918 41.180 42.059 0.065 0.000 0.890 80 L HN 0.198 nan 8.230 nan 0.000 0.433 81 A N -0.793 121.989 122.820 -0.063 0.000 1.933 81 A HA -0.071 4.293 4.320 0.074 0.000 0.218 81 A C 2.415 179.992 177.584 -0.011 0.000 1.175 81 A CA 1.772 53.819 52.037 0.017 0.000 0.628 81 A CB -1.063 17.978 19.000 0.068 0.000 0.814 81 A HN 0.604 nan 8.150 nan 0.000 0.444 82 A N -0.859 121.907 122.820 -0.089 0.000 2.014 82 A HA 0.140 4.505 4.320 0.074 0.000 0.218 82 A C 2.135 179.692 177.584 -0.044 0.000 1.163 82 A CA 1.532 53.531 52.037 -0.064 0.000 0.652 82 A CB -0.507 18.432 19.000 -0.102 0.000 0.808 82 A HN 0.338 nan 8.150 nan 0.000 0.449 83 V N -0.798 119.076 119.914 -0.068 0.000 2.446 83 V HA -0.136 4.029 4.120 0.074 0.000 0.244 83 V C 2.513 178.572 176.094 -0.059 0.000 1.039 83 V CA 1.599 63.846 62.300 -0.088 0.000 1.045 83 V CB -0.409 31.287 31.823 -0.212 0.000 0.681 83 V HN 0.331 nan 8.190 nan 0.000 0.459 84 V N 0.582 120.479 119.914 -0.029 0.000 2.343 84 V HA -0.229 3.936 4.120 0.074 0.000 0.247 84 V C 2.726 178.837 176.094 0.028 0.000 1.051 84 V CA 2.011 64.316 62.300 0.008 0.000 1.036 84 V CB -1.016 30.848 31.823 0.068 0.000 0.654 84 V HN 0.544 nan 8.190 nan 0.000 0.451 85 A N -0.267 122.581 122.820 0.045 0.000 1.933 85 A HA -0.238 4.127 4.320 0.074 0.000 0.218 85 A C 2.176 179.777 177.584 0.027 0.000 1.175 85 A CA 1.986 54.056 52.037 0.054 0.000 0.628 85 A CB -0.444 18.590 19.000 0.058 0.000 0.814 85 A HN 0.526 nan 8.150 nan 0.000 0.444 86 E N -0.001 120.208 120.200 0.014 0.000 2.107 86 E HA -0.117 4.277 4.350 0.074 0.000 0.191 86 E C 2.181 178.792 176.600 0.018 0.000 0.982 86 E CA 1.939 58.347 56.400 0.013 0.000 0.809 86 E CB -0.438 29.270 29.700 0.012 0.000 0.756 86 E HN 0.704 nan 8.360 nan 0.000 0.459 87 T N -1.877 112.685 114.554 0.014 0.000 2.896 87 T HA -0.056 4.338 4.350 0.074 0.000 0.263 87 T C 1.710 176.422 174.700 0.020 0.000 1.050 87 T CA 0.562 62.671 62.100 0.016 0.000 1.140 87 T CB -0.137 68.732 68.868 0.002 0.000 0.877 87 T HN -0.014 nan 8.240 nan 0.000 0.457 88 Q N 1.227 121.040 119.800 0.022 0.000 2.167 88 Q HA 0.039 4.423 4.340 0.074 0.000 0.202 88 Q C 2.220 178.250 176.000 0.049 0.000 0.970 88 Q CA 1.234 57.071 55.803 0.056 0.000 0.855 88 Q CB -0.320 28.465 28.738 0.078 0.000 0.911 88 Q HN 0.669 nan 8.270 nan 0.000 0.438 89 K N 0.656 121.067 120.400 0.019 0.000 2.211 89 K HA -0.064 4.300 4.320 0.074 0.000 0.203 89 K C 0.712 177.322 176.600 0.017 0.000 1.050 89 K CA 0.814 57.103 56.287 0.003 0.000 0.945 89 K CB 0.221 32.722 32.500 0.003 0.000 0.732 89 K HN 0.058 nan 8.250 nan 0.000 0.451 90 N N 0.479 119.196 118.700 0.027 0.000 2.327 90 N HA 0.057 4.841 4.740 0.074 0.000 0.231 90 N C -0.043 175.492 175.510 0.041 0.000 1.130 90 N CA 0.751 53.818 53.050 0.029 0.000 0.845 90 N CB 0.960 39.461 38.487 0.024 0.000 1.073 90 N HN 0.390 nan 8.380 nan 0.000 0.496 91 G N 1.579 110.416 108.800 0.062 0.000 2.283 91 G HA2 -0.297 3.707 3.960 0.074 0.000 0.280 91 G HA3 -0.297 3.707 3.960 0.074 0.000 0.280 91 G C 0.329 175.273 174.900 0.073 0.000 1.029 91 G CA 1.201 46.353 45.100 0.086 0.000 0.840 91 G HN 0.492 nan 8.290 nan 0.000 0.505 92 T N -2.163 112.425 114.554 0.056 0.000 2.918 92 T HA 0.726 5.120 4.350 0.074 0.000 0.286 92 T C 0.310 175.018 174.700 0.013 0.000 1.026 92 T CA -1.138 60.980 62.100 0.031 0.000 1.031 92 T CB 2.018 70.892 68.868 0.010 0.000 1.046 92 T HN 0.477 nan 8.240 nan 0.000 0.479 93 I N 3.535 124.101 120.570 -0.007 0.000 2.337 93 I HA 0.218 4.433 4.170 0.074 0.000 0.291 93 I C 0.981 177.073 176.117 -0.043 0.000 1.046 93 I CA -0.596 60.695 61.300 -0.015 0.000 1.324 93 I CB 0.948 38.970 38.000 0.037 0.000 1.409 93 I HN 0.835 nan 8.210 nan 0.000 0.494 94 S N 6.003 121.668 115.700 -0.057 0.000 2.528 94 S HA 0.417 4.932 4.470 0.074 0.000 0.277 94 S C -0.309 174.291 174.600 0.001 0.000 1.297 94 S CA -0.726 57.451 58.200 -0.039 0.000 1.052 94 S CB 1.403 64.577 63.200 -0.044 0.000 0.917 94 S HN 0.367 nan 8.310 nan 0.000 0.492 95 V N 4.432 124.348 119.914 0.005 0.000 2.327 95 V HA 0.264 4.428 4.120 0.074 0.000 0.272 95 V C -0.346 175.765 176.094 0.029 0.000 1.019 95 V CA -0.737 61.586 62.300 0.039 0.000 0.814 95 V CB 1.149 32.998 31.823 0.044 0.000 1.040 95 V HN 0.857 nan 8.190 nan 0.000 0.440 96 V N 6.532 126.471 119.914 0.042 0.000 2.432 96 V HA 0.373 4.538 4.120 0.074 0.000 0.271 96 V C 0.102 176.230 176.094 0.055 0.000 1.046 96 V CA -0.249 62.086 62.300 0.057 0.000 0.945 96 V CB 1.411 33.291 31.823 0.096 0.000 0.992 96 V HN 0.605 nan 8.190 nan 0.000 0.471 97 L N 5.275 126.533 121.223 0.059 0.000 2.272 97 L HA 0.640 5.024 4.340 0.074 0.000 0.289 97 L C 0.911 177.834 176.870 0.089 0.000 1.032 97 L CA -0.160 54.712 54.840 0.055 0.000 0.810 97 L CB 1.141 43.228 42.059 0.046 0.000 1.205 97 L HN 0.724 nan 8.230 nan 0.000 0.422 98 G N 1.559 110.406 108.800 0.078 0.000 2.504 98 G HA2 0.483 4.487 3.960 0.074 0.000 0.288 98 G HA3 0.483 4.487 3.960 0.074 0.000 0.288 98 G C 0.615 175.584 174.900 0.115 0.000 1.182 98 G CA 0.014 45.181 45.100 0.113 0.000 0.894 98 G HN 0.744 nan 8.290 nan 0.000 0.521 99 G N 0.213 109.102 108.800 0.148 0.000 1.851 99 G HA2 0.053 4.058 3.960 0.074 0.000 0.924 99 G HA3 0.053 4.058 3.960 0.074 0.000 0.924 99 G C 0.374 175.352 174.900 0.130 0.000 1.218 99 G CA 0.874 46.053 45.100 0.131 0.000 1.202 99 G HN 0.980 nan 8.290 nan 0.000 0.584 100 D N -3.120 117.375 120.400 0.159 0.000 2.360 100 D HA 0.137 4.821 4.640 0.074 0.000 0.242 100 D C 0.919 177.399 176.300 0.299 0.000 1.184 100 D CA -0.232 53.903 54.000 0.224 0.000 0.930 100 D CB 0.449 41.366 40.800 0.195 0.000 1.161 100 D HN 0.511 nan 8.370 nan 0.000 0.447 101 H N -1.009 118.207 119.070 0.244 0.000 2.567 101 H HA -0.073 4.527 4.556 0.074 0.000 0.276 101 H C 1.529 177.022 175.328 0.275 0.000 1.016 101 H CA 0.443 56.622 56.048 0.218 0.000 1.186 101 H CB 0.358 30.248 29.762 0.213 0.000 1.351 101 H HN 0.495 nan 8.280 nan 0.000 0.605 102 S N -0.303 115.643 115.700 0.410 0.000 2.474 102 S HA -0.116 4.398 4.470 0.074 0.000 0.235 102 S C 1.826 176.578 174.600 0.252 0.000 0.997 102 S CA 0.453 58.842 58.200 0.315 0.000 0.949 102 S CB -0.053 63.334 63.200 0.311 0.000 0.766 102 S HN 0.314 nan 8.310 nan 0.000 0.517 103 M N 1.379 121.128 119.600 0.249 0.000 2.630 103 M HA 0.296 4.821 4.480 0.074 0.000 0.254 103 M C 2.216 178.649 176.300 0.222 0.000 1.092 103 M CA 0.540 55.933 55.300 0.156 0.000 1.087 103 M CB -1.672 31.005 32.600 0.130 0.000 1.453 103 M HN 0.574 nan 8.290 nan 0.000 0.509 104 A N 0.347 123.351 122.820 0.307 0.000 2.014 104 A HA -0.044 4.321 4.320 0.074 0.000 0.218 104 A C 2.210 179.964 177.584 0.284 0.000 1.163 104 A CA 0.765 52.997 52.037 0.325 0.000 0.652 104 A CB -0.560 18.665 19.000 0.374 0.000 0.808 104 A HN 0.430 nan 8.150 nan 0.000 0.449 105 I N -0.303 120.428 120.570 0.269 0.000 2.127 105 I HA -0.241 3.973 4.170 0.074 0.000 0.241 105 I C 2.673 178.967 176.117 0.295 0.000 1.075 105 I CA 1.453 62.900 61.300 0.245 0.000 1.334 105 I CB -0.620 37.512 38.000 0.220 0.000 1.040 105 I HN 0.403 nan 8.210 nan 0.000 0.405 106 G N -0.728 108.263 108.800 0.320 0.000 2.403 106 G HA2 -0.221 3.783 3.960 0.074 0.000 0.216 106 G HA3 -0.221 3.783 3.960 0.074 0.000 0.216 106 G C 1.754 176.795 174.900 0.235 0.000 1.154 106 G CA 0.858 46.159 45.100 0.335 0.000 0.784 106 G HN 0.373 nan 8.290 nan 0.000 0.538 107 S N 0.275 116.105 115.700 0.215 0.000 2.348 107 S HA -0.050 4.464 4.470 0.074 0.000 0.221 107 S C 2.397 177.125 174.600 0.214 0.000 1.033 107 S CA 1.120 59.459 58.200 0.232 0.000 1.010 107 S CB -0.275 63.103 63.200 0.297 0.000 0.891 107 S HN 0.343 nan 8.310 nan 0.000 0.442 108 I N 0.947 121.564 120.570 0.078 0.000 2.286 108 I HA -0.095 4.119 4.170 0.074 0.000 0.245 108 I C 2.624 178.785 176.117 0.073 0.000 1.104 108 I CA 0.906 62.140 61.300 -0.110 0.000 1.397 108 I CB -0.582 37.298 38.000 -0.200 0.000 1.072 108 I HN 0.279 nan 8.210 nan 0.000 0.417 109 S N 1.108 116.899 115.700 0.152 0.000 2.365 109 S HA -0.176 4.339 4.470 0.074 0.000 0.225 109 S C 2.144 176.870 174.600 0.210 0.000 1.039 109 S CA 1.682 59.997 58.200 0.192 0.000 1.033 109 S CB -0.856 62.530 63.200 0.310 0.000 0.887 109 S HN 0.647 nan 8.310 nan 0.000 0.447 110 G N 0.147 109.083 108.800 0.227 0.000 2.422 110 G HA2 -0.243 3.762 3.960 0.074 0.000 0.218 110 G HA3 -0.243 3.762 3.960 0.074 0.000 0.218 110 G C 1.133 176.164 174.900 0.219 0.000 1.146 110 G CA 1.070 46.283 45.100 0.188 0.000 0.769 110 G HN 0.680 nan 8.290 nan 0.000 0.547 111 H N 0.549 119.697 119.070 0.130 0.000 2.321 111 H HA 0.051 4.652 4.556 0.074 0.000 0.300 111 H C 2.733 178.154 175.328 0.156 0.000 1.087 111 H CA 0.872 57.023 56.048 0.172 0.000 1.319 111 H CB 0.066 29.957 29.762 0.215 0.000 1.379 111 H HN 0.336 nan 8.280 nan 0.000 0.501 112 A N 0.756 123.682 122.820 0.176 0.000 2.225 112 A HA -0.106 4.259 4.320 0.074 0.000 0.215 112 A C 2.260 179.897 177.584 0.089 0.000 1.164 112 A CA 0.815 52.895 52.037 0.073 0.000 0.710 112 A CB -0.375 18.639 19.000 0.024 0.000 0.780 112 A HN 0.465 nan 8.150 nan 0.000 0.473 113 R N -1.218 119.349 120.500 0.112 0.000 2.119 113 R HA 0.010 4.394 4.340 0.074 0.000 0.222 113 R C 1.627 177.944 176.300 0.028 0.000 1.088 113 R CA 1.327 57.471 56.100 0.073 0.000 0.984 113 R CB -0.082 30.269 30.300 0.085 0.000 0.884 113 R HN 0.417 nan 8.270 nan 0.000 0.447 114 V N -0.897 119.027 119.914 0.017 0.000 2.795 114 V HA -0.041 4.123 4.120 0.074 0.000 0.243 114 V C 0.077 175.978 176.094 -0.322 0.000 1.069 114 V CA 1.019 63.225 62.300 -0.157 0.000 1.089 114 V CB -0.082 31.624 31.823 -0.194 0.000 0.756 114 V HN 0.279 nan 8.190 nan 0.000 0.471 115 H N 0.663 119.815 119.070 0.136 0.000 2.348 115 H HA 0.260 4.861 4.556 0.075 0.000 0.232 115 H C -1.966 173.370 175.328 0.012 0.000 1.419 115 H CA -1.502 54.596 56.048 0.084 0.000 1.416 115 H CB 0.805 30.643 29.762 0.127 0.000 1.510 115 H HN 0.171 nan 8.280 nan 0.000 0.507 116 P HA -0.148 nan 4.420 nan 0.000 0.236 116 P C 0.366 177.684 177.300 0.031 0.000 1.172 116 P CA 0.985 64.110 63.100 0.042 0.000 0.759 116 P CB 0.463 32.181 31.700 0.029 0.000 0.843 117 D N -0.558 119.874 120.400 0.053 0.000 2.349 117 D HA 0.019 4.704 4.640 0.074 0.000 0.214 117 D C 0.993 177.302 176.300 0.015 0.000 1.063 117 D CA -0.265 53.755 54.000 0.033 0.000 0.847 117 D CB -0.702 40.125 40.800 0.044 0.000 0.933 117 D HN 0.154 nan 8.370 nan 0.000 0.513 118 L N 1.055 122.276 121.223 -0.003 0.000 2.467 118 L HA 0.298 4.682 4.340 0.074 0.000 0.270 118 L C 0.291 177.148 176.870 -0.021 0.000 1.205 118 L CA -1.307 53.505 54.840 -0.047 0.000 0.828 118 L CB 0.353 42.291 42.059 -0.202 0.000 1.101 118 L HN 0.172 nan 8.230 nan 0.000 0.479 119 C N 0.533 119.841 119.300 0.015 0.000 2.505 119 C HA 0.946 5.451 4.460 0.074 0.000 0.358 119 C C 0.036 175.082 174.990 0.094 0.000 1.226 119 C CA -0.933 58.115 59.018 0.050 0.000 1.900 119 C CB 1.078 28.861 27.740 0.071 0.000 2.306 119 C HN 0.797 nan 8.230 nan 0.000 0.512 120 V N 1.752 121.733 119.914 0.112 0.000 2.487 120 V HA 0.463 4.628 4.120 0.074 0.000 0.298 120 V C -0.311 175.883 176.094 0.166 0.000 1.028 120 V CA -0.265 62.141 62.300 0.176 0.000 0.860 120 V CB 1.480 33.410 31.823 0.178 0.000 0.991 120 V HN 0.818 nan 8.190 nan 0.000 0.427 121 I N 4.445 125.130 120.570 0.191 0.000 2.371 121 I HA 0.255 4.469 4.170 0.074 0.000 0.282 121 I C -0.630 175.592 176.117 0.175 0.000 1.031 121 I CA -0.153 61.236 61.300 0.148 0.000 1.180 121 I CB 0.845 38.911 38.000 0.111 0.000 1.336 121 I HN 0.658 nan 8.210 nan 0.000 0.467 122 W N 8.212 129.494 121.300 -0.030 0.000 2.317 122 W HA 0.390 5.093 4.660 0.072 0.000 0.327 122 W C -1.171 175.384 176.519 0.059 0.000 1.036 122 W CA -0.428 56.934 57.345 0.029 0.000 1.419 122 W CB 1.280 30.693 29.460 -0.079 0.000 1.253 122 W HN 0.084 nan 8.180 nan 0.000 0.392 123 V N 7.238 127.093 119.914 -0.098 0.000 2.368 123 V HA 0.241 4.406 4.120 0.074 0.000 0.266 123 V C 0.005 175.996 176.094 -0.172 0.000 1.045 123 V CA 0.243 62.371 62.300 -0.286 0.000 0.899 123 V CB 0.991 32.204 31.823 -1.016 0.000 1.006 123 V HN 0.446 nan 8.190 nan 0.000 0.470 124 D N 3.313 123.763 120.400 0.083 0.000 2.694 124 D HA 0.430 5.115 4.640 0.074 0.000 0.260 124 D C 0.266 176.635 176.300 0.115 0.000 1.250 124 D CA -0.012 54.101 54.000 0.189 0.000 0.763 124 D CB 2.434 43.534 40.800 0.501 0.000 1.311 124 D HN 0.390 nan 8.370 nan 0.000 0.420 125 A N 0.982 123.815 122.820 0.022 0.000 2.218 125 A HA 0.191 4.556 4.320 0.074 0.000 0.209 125 A C 0.076 177.368 177.584 -0.486 0.000 1.168 125 A CA 0.854 52.748 52.037 -0.239 0.000 0.804 125 A CB -0.278 18.521 19.000 -0.336 0.000 0.834 125 A HN 0.495 nan 8.150 nan 0.000 0.482 126 H N -2.625 116.490 119.070 0.075 0.000 2.797 126 H HA 0.413 5.016 4.556 0.077 0.000 0.372 126 H C 1.147 176.459 175.328 -0.028 0.000 1.168 126 H CA 0.069 56.121 56.048 0.007 0.000 1.163 126 H CB 1.382 31.159 29.762 0.024 0.000 1.778 126 H HN 0.101 nan 8.280 nan 0.000 0.551 127 T N -2.621 111.857 114.554 -0.127 0.000 3.067 127 T HA -0.026 4.368 4.350 0.074 0.000 0.261 127 T C 0.122 174.668 174.700 -0.256 0.000 1.110 127 T CA 0.346 62.158 62.100 -0.481 0.000 1.113 127 T CB -0.214 68.260 68.868 -0.655 0.000 0.917 127 T HN 0.673 nan 8.240 nan 0.000 0.499 128 D N 0.404 120.759 120.400 -0.076 0.000 2.701 128 D HA -0.151 4.533 4.640 0.074 0.000 0.235 128 D C 0.042 176.241 176.300 -0.168 0.000 1.155 128 D CA 0.377 54.336 54.000 -0.068 0.000 0.649 128 D CB -1.572 39.268 40.800 0.066 0.000 1.050 128 D HN 0.585 nan 8.370 nan 0.000 0.425 129 I N -0.743 119.733 120.570 -0.158 0.000 3.833 129 I HA 0.019 4.234 4.170 0.074 0.000 0.328 129 I C 0.149 176.183 176.117 -0.138 0.000 1.554 129 I CA -0.296 60.909 61.300 -0.157 0.000 1.116 129 I CB 0.138 38.051 38.000 -0.145 0.000 1.182 129 I HN -0.113 nan 8.210 nan 0.000 0.459 130 N N 1.787 120.419 118.700 -0.114 0.000 2.525 130 N HA 0.164 4.949 4.740 0.074 0.000 0.271 130 N C 0.161 175.549 175.510 -0.204 0.000 1.194 130 N CA 0.404 53.385 53.050 -0.115 0.000 0.964 130 N CB 1.252 39.699 38.487 -0.067 0.000 1.126 130 N HN 0.253 nan 8.380 nan 0.000 0.452 131 T N -1.614 112.776 114.554 -0.274 0.000 2.937 131 T HA 0.385 4.780 4.350 0.074 0.000 0.283 131 T C -1.937 172.536 174.700 -0.378 0.000 1.012 131 T CA -1.792 59.963 62.100 -0.575 0.000 0.997 131 T CB 1.738 70.207 68.868 -0.664 0.000 1.136 131 T HN 0.089 nan 8.240 nan 0.000 0.551 132 P HA 0.018 nan 4.420 nan 0.000 0.220 132 P C 1.085 178.363 177.300 -0.037 0.000 1.144 132 P CA 1.018 64.064 63.100 -0.091 0.000 0.800 132 P CB -0.073 31.687 31.700 0.100 0.000 0.772 133 L N -2.377 118.812 121.223 -0.057 0.000 2.585 133 L HA 0.115 4.499 4.340 0.074 0.000 0.226 133 L C 1.928 178.775 176.870 -0.038 0.000 1.113 133 L CA 1.155 55.981 54.840 -0.023 0.000 0.876 133 L CB -0.671 41.399 42.059 0.018 0.000 1.072 133 L HN 0.113 nan 8.230 nan 0.000 0.468 134 T N -5.774 108.744 114.554 -0.060 0.000 2.978 134 T HA 0.001 4.395 4.350 0.074 0.000 0.248 134 T C 1.077 175.753 174.700 -0.040 0.000 1.018 134 T CA 0.023 62.095 62.100 -0.046 0.000 1.026 134 T CB 0.029 68.870 68.868 -0.045 0.000 1.032 134 T HN -0.002 nan 8.240 nan 0.000 0.485 135 T N 2.552 117.080 114.554 -0.044 0.000 2.946 135 T HA 0.229 4.624 4.350 0.074 0.000 0.311 135 T C 1.305 175.999 174.700 -0.011 0.000 1.063 135 T CA 0.564 62.651 62.100 -0.021 0.000 1.139 135 T CB 0.620 69.485 68.868 -0.006 0.000 0.994 135 T HN 0.533 nan 8.240 nan 0.000 0.547 136 S N 1.662 117.360 115.700 -0.002 0.000 2.512 136 S HA 0.076 4.590 4.470 0.074 0.000 0.216 136 S C 1.912 176.516 174.600 0.008 0.000 1.006 136 S CA 0.419 58.618 58.200 -0.002 0.000 0.915 136 S CB 0.134 63.332 63.200 -0.004 0.000 0.824 136 S HN 0.729 nan 8.310 nan 0.000 0.497 137 S N 0.505 116.217 115.700 0.020 0.000 2.502 137 S HA 0.541 5.055 4.470 0.074 0.000 0.228 137 S C 1.795 176.413 174.600 0.031 0.000 1.061 137 S CA 0.610 58.826 58.200 0.028 0.000 0.935 137 S CB -0.415 62.813 63.200 0.045 0.000 0.809 137 S HN 1.403 nan 8.310 nan 0.000 0.510 138 G N 1.862 110.687 108.800 0.042 0.000 2.195 138 G HA2 -0.215 3.789 3.960 0.074 0.000 0.246 138 G HA3 -0.215 3.789 3.960 0.074 0.000 0.246 138 G C -0.325 174.617 174.900 0.071 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 1.048 119.791 118.700 0.071 0.000 2.416 139 N HA 0.312 5.097 4.740 0.074 0.000 0.265 139 N C 1.567 177.182 175.510 0.176 0.000 1.195 139 N CA -0.080 53.005 53.050 0.059 0.000 0.943 139 N CB 0.956 39.433 38.487 -0.016 0.000 1.115 139 N HN 0.296 nan 8.380 nan 0.000 0.481 140 L N 1.654 122.958 121.223 0.136 0.000 2.642 140 L HA -0.165 4.220 4.340 0.074 0.000 0.236 140 L C 1.797 178.817 176.870 0.250 0.000 1.169 140 L CA 0.853 55.790 54.840 0.161 0.000 0.851 140 L CB -0.541 41.595 42.059 0.130 0.000 0.968 140 L HN 0.707 nan 8.230 nan 0.000 0.453 141 H N -3.285 115.852 119.070 0.112 0.000 2.551 141 H HA 0.135 4.736 4.556 0.075 0.000 0.266 141 H C 1.602 177.021 175.328 0.151 0.000 0.977 141 H CA 0.343 56.489 56.048 0.163 0.000 1.163 141 H CB 0.134 29.991 29.762 0.160 0.000 1.381 141 H HN 0.165 nan 8.280 nan 0.000 0.581 142 G N 0.366 109.288 108.800 0.202 0.000 3.805 142 G HA2 0.126 4.130 3.960 0.074 0.000 0.290 142 G HA3 0.126 4.130 3.960 0.074 0.000 0.290 142 G C 0.397 175.321 174.900 0.040 0.000 1.077 142 G CA -0.307 44.798 45.100 0.008 0.000 0.852 142 G HN 0.445 nan 8.290 nan 0.000 0.531 143 Q N -0.395 119.457 119.800 0.088 0.000 2.040 143 Q HA 0.079 4.463 4.340 0.074 0.000 0.212 143 Q C -1.302 174.783 176.000 0.140 0.000 0.766 143 Q CA -0.613 55.237 55.803 0.078 0.000 0.967 143 Q CB 1.209 30.038 28.738 0.152 0.000 1.202 143 Q HN 0.267 nan 8.270 nan 0.000 0.446 144 P HA -0.190 nan 4.420 nan 0.000 0.214 144 P C 1.449 178.789 177.300 0.067 0.000 1.163 144 P CA 1.299 64.488 63.100 0.147 0.000 0.889 144 P CB 0.063 31.921 31.700 0.263 0.000 0.790 145 V N 0.699 120.499 119.914 -0.189 0.000 2.453 145 V HA -0.263 3.902 4.120 0.074 0.000 0.252 145 V C 2.910 178.931 176.094 -0.120 0.000 1.068 145 V CA 2.124 64.248 62.300 -0.292 0.000 1.070 145 V CB -1.897 29.615 31.823 -0.518 0.000 0.664 145 V HN 0.146 nan 8.190 nan 0.000 0.461 146 A N -0.363 122.401 122.820 -0.093 0.000 1.902 146 A HA -0.144 4.221 4.320 0.074 0.000 0.217 146 A C 1.914 179.413 177.584 -0.142 0.000 1.181 146 A CA 1.706 53.632 52.037 -0.184 0.000 0.623 146 A CB -0.635 18.125 19.000 -0.400 0.000 0.818 146 A HN 0.503 nan 8.150 nan 0.000 0.443 147 F N -0.478 119.414 119.950 -0.096 0.000 2.710 147 F HA 0.168 4.739 4.527 0.073 0.000 0.298 147 F C 1.699 177.486 175.800 -0.021 0.000 1.137 147 F CA 0.505 58.500 58.000 -0.008 0.000 1.444 147 F CB -0.072 38.853 39.000 -0.125 0.000 1.111 147 F HN 0.087 nan 8.300 nan 0.000 0.580 148 L N -0.996 120.295 121.223 0.114 0.000 2.463 148 L HA 0.137 4.522 4.340 0.074 0.000 0.219 148 L C 0.577 177.452 176.870 0.007 0.000 1.088 148 L CA 0.115 54.986 54.840 0.051 0.000 0.849 148 L CB 0.020 42.104 42.059 0.042 0.000 1.012 148 L HN -0.078 nan 8.230 nan 0.000 0.468 149 L N 0.865 122.082 121.223 -0.009 0.000 2.319 149 L HA 0.086 4.470 4.340 0.074 0.000 0.280 149 L C 1.290 178.147 176.870 -0.021 0.000 1.099 149 L CA -0.007 54.819 54.840 -0.023 0.000 0.828 149 L CB 1.264 43.301 42.059 -0.036 0.000 1.150 149 L HN 0.106 nan 8.230 nan 0.000 0.442 150 K N 2.023 122.408 120.400 -0.024 0.000 2.032 150 K HA -0.215 4.150 4.320 0.074 0.000 0.209 150 K C 1.465 178.044 176.600 -0.035 0.000 1.048 150 K CA 1.628 57.897 56.287 -0.030 0.000 0.927 150 K CB 0.114 32.599 32.500 -0.026 0.000 0.712 150 K HN 0.546 nan 8.250 nan 0.000 0.441 151 E N 0.495 120.677 120.200 -0.030 0.000 2.265 151 E HA -0.124 4.270 4.350 0.074 0.000 0.196 151 E C 1.157 177.741 176.600 -0.028 0.000 0.996 151 E CA 0.626 57.007 56.400 -0.032 0.000 0.832 151 E CB 0.073 29.754 29.700 -0.033 0.000 0.756 151 E HN 0.035 nan 8.360 nan 0.000 0.491 152 L N 0.487 121.701 121.223 -0.016 0.000 2.611 152 L HA 0.125 4.509 4.340 0.074 0.000 0.229 152 L C 0.468 177.335 176.870 -0.005 0.000 1.137 152 L CA 0.313 55.165 54.840 0.020 0.000 0.901 152 L CB -0.347 41.740 42.059 0.048 0.000 1.098 152 L HN -0.113 nan 8.230 nan 0.000 0.456 153 K N -0.075 120.279 120.400 -0.077 0.000 2.383 153 K HA 0.337 4.702 4.320 0.074 0.000 0.286 153 K C 1.111 177.585 176.600 -0.210 0.000 1.051 153 K CA 0.854 57.035 56.287 -0.177 0.000 0.974 153 K CB 0.087 32.510 32.500 -0.130 0.000 0.968 153 K HN 0.267 nan 8.250 nan 0.000 0.475 154 G N 3.843 112.425 108.800 -0.364 0.000 2.176 154 G HA2 -0.212 3.793 3.960 0.074 0.000 0.253 154 G HA3 -0.212 3.793 3.960 0.074 0.000 0.253 154 G C 0.566 175.341 174.900 -0.208 0.000 0.979 154 G CA 0.112 45.043 45.100 -0.281 0.000 0.641 154 G HN 0.637 nan 8.290 nan 0.000 0.530 155 K N -0.391 119.906 120.400 -0.172 0.000 2.426 155 K HA 0.330 4.694 4.320 0.074 0.000 0.193 155 K C 0.584 177.265 176.600 0.136 0.000 1.028 155 K CA 0.753 57.053 56.287 0.021 0.000 1.047 155 K CB -0.142 32.424 32.500 0.110 0.000 0.821 155 K HN 0.819 nan 8.250 nan 0.000 0.513 156 F N -0.208 119.683 119.950 -0.098 0.000 2.631 156 F HA 0.559 5.131 4.527 0.075 0.000 0.308 156 F C -2.902 172.874 175.800 -0.040 0.000 1.097 156 F CA -3.178 54.776 58.000 -0.076 0.000 0.952 156 F CB 0.342 39.262 39.000 -0.135 0.000 1.307 156 F HN -0.270 nan 8.300 nan 0.000 0.450 157 P HA 0.102 nan 4.420 nan 0.000 0.269 157 P C -0.919 176.442 177.300 0.102 0.000 1.215 157 P CA -0.136 63.046 63.100 0.136 0.000 0.780 157 P CB 0.735 32.619 31.700 0.307 0.000 0.898 158 D N 0.649 121.038 120.400 -0.018 0.000 2.412 158 D HA 0.103 4.787 4.640 0.074 0.000 0.257 158 D C -0.061 176.075 176.300 -0.274 0.000 1.217 158 D CA 0.302 54.241 54.000 -0.103 0.000 0.897 158 D CB 0.033 40.784 40.800 -0.083 0.000 1.132 158 D HN -0.007 nan 8.370 nan 0.000 0.493 159 V N 5.621 125.421 119.914 -0.191 0.000 2.461 159 V HA 0.221 4.386 4.120 0.074 0.000 0.275 159 V C -1.882 174.162 176.094 -0.084 0.000 1.047 159 V CA -1.662 60.398 62.300 -0.400 0.000 0.955 159 V CB 1.211 33.106 31.823 0.120 0.000 0.988 159 V HN 0.444 nan 8.190 nan 0.000 0.471 160 P HA 0.236 nan 4.420 nan 0.000 0.265 160 P C 0.960 178.312 177.300 0.085 0.000 1.193 160 P CA 1.372 64.453 63.100 -0.033 0.000 0.765 160 P CB 0.640 32.320 31.700 -0.033 0.000 0.823 161 G N 1.664 110.485 108.800 0.034 0.000 2.234 161 G HA2 -0.282 3.722 3.960 0.074 0.000 0.235 161 G HA3 -0.282 3.722 3.960 0.074 0.000 0.235 161 G C 0.410 175.204 174.900 -0.177 0.000 0.997 161 G CA -0.317 44.722 45.100 -0.102 0.000 0.623 161 G HN 0.451 nan 8.290 nan 0.000 0.514 162 F N 2.123 122.122 119.950 0.082 0.000 2.668 162 F HA 0.305 4.876 4.527 0.074 0.000 0.301 162 F C 2.181 177.854 175.800 -0.212 0.000 1.106 162 F CA 0.639 58.574 58.000 -0.109 0.000 1.289 162 F CB 0.633 39.605 39.000 -0.046 0.000 1.006 162 F HN 0.234 nan 8.300 nan 0.000 0.535 163 S N 0.792 116.551 115.700 0.099 0.000 2.400 163 S HA -0.224 4.291 4.470 0.074 0.000 0.232 163 S C 1.915 176.541 174.600 0.044 0.000 1.025 163 S CA 1.196 59.434 58.200 0.064 0.000 0.993 163 S CB -0.984 62.272 63.200 0.092 0.000 0.808 163 S HN 0.691 nan 8.310 nan 0.000 0.478 164 W N 1.911 123.244 121.300 0.056 0.000 2.525 164 W HA 0.261 4.965 4.660 0.073 0.000 0.259 164 W C 0.036 176.603 176.519 0.080 0.000 1.253 164 W CA -0.311 57.062 57.345 0.046 0.000 1.262 164 W CB -1.194 28.275 29.460 0.014 0.000 1.122 164 W HN 0.024 nan 8.180 nan 0.000 0.607 165 V N 3.252 122.713 119.914 -0.756 0.000 2.572 165 V HA 0.134 4.299 4.120 0.074 0.000 0.291 165 V C 0.208 176.173 176.094 -0.216 0.000 1.039 165 V CA 0.857 62.762 62.300 -0.659 0.000 1.055 165 V CB 1.016 32.486 31.823 -0.588 0.000 0.969 165 V HN 0.008 nan 8.190 nan 0.000 0.482 166 T N 7.372 121.851 114.554 -0.126 0.000 2.890 166 T HA 0.358 4.753 4.350 0.074 0.000 0.295 166 T C -2.669 172.010 174.700 -0.035 0.000 0.993 166 T CA -1.048 61.020 62.100 -0.053 0.000 0.979 166 T CB 1.658 70.522 68.868 -0.007 0.000 0.967 166 T HN 0.397 nan 8.240 nan 0.000 0.441 167 P HA 0.184 nan 4.420 nan 0.000 0.267 167 P C 0.645 177.936 177.300 -0.015 0.000 1.328 167 P CA -0.352 62.736 63.100 -0.020 0.000 0.990 167 P CB -0.439 31.241 31.700 -0.033 0.000 1.168 168 C N 2.526 121.824 119.300 -0.003 0.000 3.038 168 C HA 0.457 4.961 4.460 0.074 0.000 0.279 168 C C 0.833 175.820 174.990 -0.004 0.000 1.276 168 C CA -0.824 58.194 59.018 -0.000 0.000 1.697 168 C CB -1.304 26.444 27.740 0.013 0.000 2.032 168 C HN 0.466 nan 8.230 nan 0.000 0.636 169 I N 2.637 123.202 120.570 -0.008 0.000 2.378 169 I HA 0.536 4.751 4.170 0.074 0.000 0.291 169 I C 0.025 176.131 176.117 -0.018 0.000 0.992 169 I CA 0.028 61.320 61.300 -0.013 0.000 1.154 169 I CB 1.908 39.898 38.000 -0.017 0.000 1.315 169 I HN 0.317 nan 8.210 nan 0.000 0.448 170 S N 5.441 121.132 115.700 -0.016 0.000 2.632 170 S HA 0.499 5.013 4.470 0.074 0.000 0.271 170 S C 1.215 175.807 174.600 -0.013 0.000 1.260 170 S CA -0.145 58.045 58.200 -0.017 0.000 1.010 170 S CB 1.765 64.955 63.200 -0.016 0.000 0.965 170 S HN 0.871 nan 8.310 nan 0.000 0.534 171 A N 1.323 124.136 122.820 -0.012 0.000 2.084 171 A HA -0.138 4.227 4.320 0.074 0.000 0.221 171 A C 2.007 179.614 177.584 0.039 0.000 1.161 171 A CA 1.693 53.730 52.037 -0.001 0.000 0.653 171 A CB -0.856 18.140 19.000 -0.005 0.000 0.802 171 A HN 0.966 nan 8.150 nan 0.000 0.457 172 K N -1.325 119.099 120.400 0.039 0.000 2.444 172 K HA 0.055 4.419 4.320 0.074 0.000 0.193 172 K C -0.214 176.420 176.600 0.056 0.000 1.024 172 K CA 0.826 57.157 56.287 0.072 0.000 1.077 172 K CB 0.149 32.650 32.500 0.001 0.000 0.833 172 K HN 0.178 nan 8.250 nan 0.000 0.517 173 D N 1.070 121.495 120.400 0.042 0.000 2.369 173 D HA 0.140 4.825 4.640 0.074 0.000 0.211 173 D C 0.116 176.461 176.300 0.075 0.000 1.077 173 D CA 0.093 54.115 54.000 0.038 0.000 0.842 173 D CB 0.593 41.398 40.800 0.008 0.000 0.947 173 D HN 0.348 nan 8.370 nan 0.000 0.509 174 I N 0.385 121.000 120.570 0.075 0.000 2.646 174 I HA 0.368 4.582 4.170 0.074 0.000 0.299 174 I C -1.450 174.677 176.117 0.016 0.000 1.036 174 I CA -0.754 60.552 61.300 0.011 0.000 1.074 174 I CB 2.240 40.150 38.000 -0.150 0.000 1.258 174 I HN -0.413 nan 8.210 nan 0.000 0.430 175 V N 6.766 126.680 119.914 0.001 0.000 2.638 175 V HA 0.422 4.587 4.120 0.074 0.000 0.306 175 V C -1.217 174.906 176.094 0.049 0.000 1.052 175 V CA -0.493 61.836 62.300 0.048 0.000 0.885 175 V CB 1.802 33.725 31.823 0.166 0.000 0.999 175 V HN 0.559 nan 8.190 nan 0.000 0.424 176 Y N 4.447 124.870 120.300 0.205 0.000 2.361 176 Y HA 0.734 5.328 4.550 0.072 0.000 0.332 176 Y C 0.160 176.213 175.900 0.256 0.000 1.101 176 Y CA -0.772 57.466 58.100 0.229 0.000 1.137 176 Y CB 1.650 40.214 38.460 0.174 0.000 1.207 176 Y HN 0.416 nan 8.280 nan 0.000 0.463 177 I N 1.502 122.287 120.570 0.358 0.000 2.548 177 I HA 0.497 4.711 4.170 0.074 0.000 0.287 177 I C 0.418 176.608 176.117 0.121 0.000 1.103 177 I CA -0.379 61.051 61.300 0.216 0.000 1.049 177 I CB 2.090 40.126 38.000 0.060 0.000 1.232 177 I HN 0.795 nan 8.210 nan 0.000 0.429 178 G N 5.092 113.957 108.800 0.109 0.000 2.253 178 G HA2 -0.172 3.832 3.960 0.074 0.000 0.209 178 G HA3 -0.172 3.832 3.960 0.074 0.000 0.209 178 G C 0.232 175.141 174.900 0.015 0.000 0.997 178 G CA -0.745 44.383 45.100 0.046 0.000 0.640 178 G HN 0.458 nan 8.290 nan 0.000 0.496 179 L N 1.077 122.308 121.223 0.014 0.000 2.693 179 L HA 0.149 4.534 4.340 0.074 0.000 0.292 179 L C 1.773 178.585 176.870 -0.097 0.000 1.243 179 L CA 1.656 56.444 54.840 -0.087 0.000 0.903 179 L CB 0.182 42.150 42.059 -0.151 0.000 1.160 179 L HN 0.678 nan 8.230 nan 0.000 0.496 180 R N 0.499 120.908 120.500 -0.152 0.000 2.371 180 R HA 0.120 4.504 4.340 0.074 0.000 0.261 180 R C -0.554 175.661 176.300 -0.142 0.000 0.768 180 R CA -0.339 55.688 56.100 -0.121 0.000 0.992 180 R CB 0.357 30.607 30.300 -0.083 0.000 1.687 180 R HN 0.521 nan 8.270 nan 0.000 0.463 181 D N 1.562 121.842 120.400 -0.200 0.000 2.517 181 D HA 0.250 4.935 4.640 0.074 0.000 0.263 181 D C -1.282 174.979 176.300 -0.065 0.000 1.233 181 D CA -0.219 53.704 54.000 -0.127 0.000 0.849 181 D CB 1.637 42.362 40.800 -0.125 0.000 1.261 181 D HN 0.047 nan 8.370 nan 0.000 0.516 182 V N 2.133 121.988 119.914 -0.099 0.000 2.435 182 V HA 0.365 4.529 4.120 0.074 0.000 0.290 182 V C 0.408 176.464 176.094 -0.063 0.000 1.030 182 V CA -0.924 61.320 62.300 -0.094 0.000 0.881 182 V CB 1.801 33.525 31.823 -0.164 0.000 0.983 182 V HN 0.251 nan 8.190 nan 0.000 0.445 183 D N 5.445 125.826 120.400 -0.032 0.000 2.357 183 D HA 0.200 4.885 4.640 0.074 0.000 0.242 183 D C -1.472 174.825 176.300 -0.004 0.000 1.153 183 D CA -1.618 52.370 54.000 -0.019 0.000 0.918 183 D CB 1.127 41.919 40.800 -0.013 0.000 1.181 183 D HN 0.237 nan 8.370 nan 0.000 0.435 184 P HA -0.109 nan 4.420 nan 0.000 0.216 184 P C 1.348 178.694 177.300 0.076 0.000 1.153 184 P CA 1.569 64.686 63.100 0.029 0.000 0.858 184 P CB 0.195 31.893 31.700 -0.003 0.000 0.789 185 G N -0.295 108.529 108.800 0.040 0.000 2.408 185 G HA2 -0.223 3.781 3.960 0.074 0.000 0.217 185 G HA3 -0.223 3.781 3.960 0.074 0.000 0.217 185 G C 1.420 176.370 174.900 0.083 0.000 1.150 185 G CA 0.533 45.672 45.100 0.066 0.000 0.776 185 G HN 0.286 nan 8.290 nan 0.000 0.542 186 E N -0.503 119.710 120.200 0.022 0.000 2.077 186 E HA -0.146 4.249 4.350 0.074 0.000 0.193 186 E C 2.130 178.714 176.600 -0.028 0.000 0.989 186 E CA 0.695 57.075 56.400 -0.033 0.000 0.800 186 E CB -0.321 29.332 29.700 -0.079 0.000 0.746 186 E HN 0.566 nan 8.360 nan 0.000 0.452 187 H N -0.410 118.609 119.070 -0.085 0.000 2.387 187 H HA -0.169 4.431 4.556 0.074 0.000 0.299 187 H C 2.013 177.321 175.328 -0.034 0.000 1.090 187 H CA 1.398 57.384 56.048 -0.104 0.000 1.332 187 H CB 0.069 29.779 29.762 -0.087 0.000 1.386 187 H HN 0.214 nan 8.280 nan 0.000 0.516 188 Y N 1.178 121.433 120.300 -0.075 0.000 2.200 188 Y HA -0.153 4.441 4.550 0.074 0.000 0.290 188 Y C 2.448 178.278 175.900 -0.116 0.000 1.137 188 Y CA 1.385 59.424 58.100 -0.102 0.000 1.163 188 Y CB -0.508 37.927 38.460 -0.041 0.000 0.988 188 Y HN 0.116 nan 8.280 nan 0.000 0.518 189 I N 0.571 121.051 120.570 -0.150 0.000 2.142 189 I HA -0.312 3.902 4.170 0.074 0.000 0.240 189 I C 2.484 178.471 176.117 -0.215 0.000 1.078 189 I CA 1.985 63.166 61.300 -0.199 0.000 1.343 189 I CB -0.581 37.372 38.000 -0.079 0.000 1.046 189 I HN 0.364 nan 8.210 nan 0.000 0.405 190 I N -1.085 119.375 120.570 -0.184 0.000 2.361 190 I HA -0.214 4.000 4.170 0.074 0.000 0.251 190 I C 2.227 178.260 176.117 -0.140 0.000 1.133 190 I CA 1.467 62.692 61.300 -0.126 0.000 1.413 190 I CB -0.489 37.431 38.000 -0.134 0.000 1.073 190 I HN 0.074 nan 8.210 nan 0.000 0.424 191 K N 1.120 121.361 120.400 -0.265 0.000 2.167 191 K HA 0.040 4.404 4.320 0.074 0.000 0.203 191 K C 2.118 178.575 176.600 -0.239 0.000 1.052 191 K CA 1.522 57.663 56.287 -0.242 0.000 0.956 191 K CB -0.602 31.695 32.500 -0.337 0.000 0.735 191 K HN 0.391 nan 8.250 nan 0.000 0.451 192 T N 1.813 116.152 114.554 -0.359 0.000 2.851 192 T HA -0.024 4.370 4.350 0.074 0.000 0.262 192 T C 1.756 176.337 174.700 -0.199 0.000 1.043 192 T CA 0.768 62.663 62.100 -0.341 0.000 1.140 192 T CB -0.021 68.501 68.868 -0.577 0.000 0.872 192 T HN -0.053 nan 8.240 nan 0.000 0.446 193 L N 0.448 121.568 121.223 -0.172 0.000 2.341 193 L HA 0.336 4.720 4.340 0.074 0.000 0.214 193 L C 1.789 178.624 176.870 -0.059 0.000 1.115 193 L CA 0.767 55.549 54.840 -0.097 0.000 0.820 193 L CB -0.975 41.037 42.059 -0.078 0.000 0.944 193 L HN 0.476 nan 8.230 nan 0.000 0.452 194 G N 0.462 109.223 108.800 -0.065 0.000 2.256 194 G HA2 -0.275 3.730 3.960 0.074 0.000 0.272 194 G HA3 -0.275 3.730 3.960 0.074 0.000 0.272 194 G C 0.218 175.121 174.900 0.005 0.000 1.076 194 G CA -0.064 45.015 45.100 -0.034 0.000 0.882 194 G HN 0.270 nan 8.290 nan 0.000 0.497 195 I N 0.022 120.614 120.570 0.037 0.000 2.471 195 I HA 0.206 4.421 4.170 0.074 0.000 0.286 195 I C 0.929 177.092 176.117 0.077 0.000 1.079 195 I CA -0.614 60.738 61.300 0.085 0.000 1.398 195 I CB 0.927 39.019 38.000 0.153 0.000 1.403 195 I HN 0.097 nan 8.210 nan 0.000 0.530 196 K N 7.420 127.772 120.400 -0.080 0.000 2.401 196 K HA 0.185 4.549 4.320 0.074 0.000 0.278 196 K C -1.109 175.403 176.600 -0.145 0.000 1.018 196 K CA 0.362 56.415 56.287 -0.390 0.000 0.981 196 K CB 0.316 32.274 32.500 -0.903 0.000 0.933 196 K HN 0.452 nan 8.250 nan 0.000 0.477 197 Y N 0.851 120.947 120.300 -0.340 0.000 2.624 197 Y HA 0.594 5.186 4.550 0.071 0.000 0.334 197 Y C -1.647 173.961 175.900 -0.487 0.000 1.155 197 Y CA -1.641 56.361 58.100 -0.163 0.000 1.046 197 Y CB 0.906 39.366 38.460 0.000 0.000 1.316 197 Y HN 0.317 nan 8.280 nan 0.000 0.457 198 F N 2.278 122.367 119.950 0.230 0.000 2.676 198 F HA 0.531 5.103 4.527 0.074 0.000 0.371 198 F C 0.305 176.211 175.800 0.177 0.000 1.141 198 F CA -0.672 57.405 58.000 0.128 0.000 1.133 198 F CB 1.533 40.546 39.000 0.021 0.000 1.376 198 F HN 0.735 nan 8.300 nan 0.000 0.491 199 S N 1.880 117.779 115.700 0.332 0.000 2.641 199 S HA 0.196 4.710 4.470 0.074 0.000 0.261 199 S C 1.454 176.134 174.600 0.134 0.000 1.257 199 S CA -0.759 57.539 58.200 0.164 0.000 0.983 199 S CB 0.707 63.952 63.200 0.074 0.000 0.990 199 S HN 0.472 nan 8.310 nan 0.000 0.572 200 M N 0.797 120.438 119.600 0.068 0.000 2.346 200 M HA -0.069 4.455 4.480 0.074 0.000 0.263 200 M C 2.108 178.445 176.300 0.061 0.000 1.064 200 M CA 1.372 56.705 55.300 0.056 0.000 1.083 200 M CB -2.318 30.298 32.600 0.027 0.000 1.399 200 M HN 0.834 nan 8.290 nan 0.000 0.435 201 T N 0.026 114.619 114.554 0.065 0.000 2.777 201 T HA -0.115 4.279 4.350 0.074 0.000 0.266 201 T C 1.682 176.430 174.700 0.079 0.000 1.040 201 T CA 1.320 63.456 62.100 0.060 0.000 1.141 201 T CB -0.030 68.872 68.868 0.057 0.000 0.868 201 T HN 0.301 nan 8.240 nan 0.000 0.444 202 E N 0.575 120.847 120.200 0.121 0.000 2.208 202 E HA 0.014 4.408 4.350 0.074 0.000 0.193 202 E C 2.215 178.909 176.600 0.157 0.000 0.988 202 E CA 0.252 56.746 56.400 0.156 0.000 0.828 202 E CB -0.372 29.464 29.700 0.227 0.000 0.763 202 E HN 0.246 nan 8.360 nan 0.000 0.478 203 V N 1.464 121.452 119.914 0.124 0.000 2.453 203 V HA -0.197 3.967 4.120 0.074 0.000 0.247 203 V C 1.311 177.422 176.094 0.028 0.000 1.048 203 V CA 1.781 64.115 62.300 0.058 0.000 1.049 203 V CB -0.335 31.513 31.823 0.042 0.000 0.672 203 V HN 0.221 nan 8.190 nan 0.000 0.457 204 D N -0.248 120.174 120.400 0.037 0.000 2.149 204 D HA -0.118 4.566 4.640 0.074 0.000 0.201 204 D C 2.142 178.454 176.300 0.020 0.000 0.972 204 D CA 0.862 54.876 54.000 0.023 0.000 0.835 204 D CB -0.125 40.691 40.800 0.025 0.000 0.966 204 D HN 0.303 nan 8.370 nan 0.000 0.476 205 K N 0.768 121.188 120.400 0.033 0.000 2.001 205 K HA -0.037 4.328 4.320 0.074 0.000 0.208 205 K C 2.147 178.761 176.600 0.023 0.000 1.048 205 K CA 0.668 56.972 56.287 0.029 0.000 0.932 205 K CB -0.053 32.470 32.500 0.040 0.000 0.715 205 K HN 0.161 nan 8.250 nan 0.000 0.437 206 L N -0.730 120.512 121.223 0.031 0.000 2.253 206 L HA 0.187 4.571 4.340 0.074 0.000 0.205 206 L C 0.920 177.776 176.870 -0.023 0.000 1.078 206 L CA 0.369 55.218 54.840 0.014 0.000 0.805 206 L CB -0.114 41.968 42.059 0.038 0.000 0.963 206 L HN 0.397 nan 8.230 nan 0.000 0.459 207 G N 0.132 108.909 108.800 -0.038 0.000 2.697 207 G HA2 -0.192 3.813 3.960 0.074 0.000 0.686 207 G HA3 -0.192 3.813 3.960 0.074 0.000 0.686 207 G C -0.056 174.768 174.900 -0.127 0.000 1.179 207 G CA -0.307 44.744 45.100 -0.081 0.000 0.765 207 G HN -0.030 nan 8.290 nan 0.000 0.649 208 I N 2.084 122.548 120.570 -0.177 0.000 2.335 208 I HA 0.045 4.260 4.170 0.074 0.000 0.251 208 I C 2.594 178.579 176.117 -0.221 0.000 1.129 208 I CA 3.149 64.327 61.300 -0.203 0.000 1.402 208 I CB -0.565 37.305 38.000 -0.217 0.000 1.069 208 I HN 0.953 nan 8.210 nan 0.000 0.424 209 G N -0.111 108.492 108.800 -0.329 0.000 2.480 209 G HA2 -0.363 3.642 3.960 0.074 0.000 0.216 209 G HA3 -0.363 3.642 3.960 0.074 0.000 0.216 209 G C 1.744 176.626 174.900 -0.030 0.000 1.200 209 G CA 1.067 46.068 45.100 -0.165 0.000 0.782 209 G HN 0.301 nan 8.290 nan 0.000 0.554 210 K N 0.107 120.463 120.400 -0.073 0.000 2.209 210 K HA 0.054 4.418 4.320 0.074 0.000 0.204 210 K C 2.471 178.984 176.600 -0.146 0.000 1.048 210 K CA 0.746 56.997 56.287 -0.059 0.000 0.940 210 K CB -0.492 31.989 32.500 -0.032 0.000 0.729 210 K HN 0.197 nan 8.250 nan 0.000 0.451 211 V N 0.474 120.240 119.914 -0.247 0.000 2.358 211 V HA -0.238 3.927 4.120 0.074 0.000 0.246 211 V C 2.172 177.872 176.094 -0.656 0.000 1.047 211 V CA 1.524 63.476 62.300 -0.579 0.000 1.035 211 V CB -0.388 31.116 31.823 -0.532 0.000 0.658 211 V HN 0.328 nan 8.190 nan 0.000 0.452 212 M N -0.641 118.718 119.600 -0.402 0.000 2.200 212 M HA -0.089 4.436 4.480 0.074 0.000 0.265 212 M C 2.126 178.076 176.300 -0.583 0.000 1.066 212 M CA 1.326 56.275 55.300 -0.584 0.000 1.127 212 M CB -1.258 31.137 32.600 -0.342 0.000 1.379 212 M HN 0.471 nan 8.290 nan 0.000 0.420 213 E N 0.618 120.707 120.200 -0.185 0.000 2.077 213 E HA -0.205 4.190 4.350 0.074 0.000 0.193 213 E C 1.705 178.308 176.600 0.004 0.000 0.989 213 E CA 1.221 57.628 56.400 0.012 0.000 0.800 213 E CB 0.133 29.862 29.700 0.049 0.000 0.746 213 E HN 0.554 nan 8.360 nan 0.000 0.452 214 E N -0.595 119.560 120.200 -0.076 0.000 2.208 214 E HA -0.113 4.281 4.350 0.074 0.000 0.193 214 E C 2.133 178.796 176.600 0.104 0.000 0.988 214 E CA 1.405 57.833 56.400 0.046 0.000 0.828 214 E CB 0.085 29.859 29.700 0.123 0.000 0.763 214 E HN 0.374 nan 8.360 nan 0.000 0.478 215 T N -1.269 113.211 114.554 -0.123 0.000 2.978 215 T HA -0.054 4.341 4.350 0.074 0.000 0.262 215 T C 1.596 176.384 174.700 0.147 0.000 1.063 215 T CA 0.412 62.529 62.100 0.027 0.000 1.140 215 T CB -0.207 68.562 68.868 -0.166 0.000 0.886 215 T HN -0.052 nan 8.240 nan 0.000 0.470 216 F N 2.902 122.901 119.950 0.081 0.000 2.206 216 F HA 0.113 4.686 4.527 0.077 0.000 0.298 216 F C 3.076 178.920 175.800 0.074 0.000 1.090 216 F CA 0.588 58.624 58.000 0.060 0.000 1.323 216 F CB -1.080 37.931 39.000 0.017 0.000 1.028 216 F HN 0.399 nan 8.300 nan 0.000 0.492 217 S N -0.909 114.956 115.700 0.276 0.000 2.406 217 S HA -0.250 4.265 4.470 0.074 0.000 0.228 217 S C 2.010 176.715 174.600 0.176 0.000 1.020 217 S CA 0.870 59.182 58.200 0.186 0.000 0.965 217 S CB -1.358 61.934 63.200 0.153 0.000 0.798 217 S HN 0.464 nan 8.310 nan 0.000 0.488 218 Y N 1.732 122.095 120.300 0.104 0.000 2.263 218 Y HA 0.252 4.847 4.550 0.076 0.000 0.292 218 Y C 1.840 177.785 175.900 0.075 0.000 1.130 218 Y CA 1.177 59.326 58.100 0.080 0.000 1.179 218 Y CB -0.106 38.410 38.460 0.093 0.000 0.998 218 Y HN 0.216 nan 8.280 nan 0.000 0.532 219 L N -0.813 120.505 121.223 0.158 0.000 2.408 219 L HA 0.078 4.463 4.340 0.074 0.000 0.215 219 L C 0.907 177.798 176.870 0.035 0.000 1.081 219 L CA 0.379 55.260 54.840 0.069 0.000 0.840 219 L CB 0.164 42.348 42.059 0.208 0.000 1.002 219 L HN 0.143 nan 8.230 nan 0.000 0.468 220 L N -1.121 120.147 121.223 0.076 0.000 3.168 220 L HA 0.312 4.696 4.340 0.074 0.000 0.277 220 L C 1.851 178.730 176.870 0.016 0.000 1.245 220 L CA -0.138 54.721 54.840 0.032 0.000 1.035 220 L CB 0.403 42.477 42.059 0.024 0.000 1.399 220 L HN 0.050 nan 8.230 nan 0.000 0.580 221 G N 0.295 109.101 108.800 0.010 0.000 2.404 221 G HA2 -0.142 3.863 3.960 0.074 0.000 0.214 221 G HA3 -0.142 3.863 3.960 0.074 0.000 0.214 221 G C 1.688 176.580 174.900 -0.014 0.000 1.189 221 G CA 0.276 45.379 45.100 0.005 0.000 0.789 221 G HN 0.213 nan 8.290 nan 0.000 0.533 222 R N -0.639 119.841 120.500 -0.033 0.000 2.061 222 R HA 0.108 4.492 4.340 0.074 0.000 0.230 222 R C 0.183 176.468 176.300 -0.024 0.000 1.140 222 R CA 0.963 57.044 56.100 -0.032 0.000 0.940 222 R CB -0.027 30.245 30.300 -0.046 0.000 0.839 222 R HN 0.081 nan 8.270 nan 0.000 0.429 223 K N 0.435 120.820 120.400 -0.025 0.000 2.551 223 K HA 0.277 4.641 4.320 0.074 0.000 0.269 223 K C -1.315 175.272 176.600 -0.021 0.000 0.949 223 K CA -0.884 55.392 56.287 -0.020 0.000 0.849 223 K CB 2.045 34.535 32.500 -0.016 0.000 1.411 223 K HN -0.215 nan 8.250 nan 0.000 0.432 224 K N 1.945 122.330 120.400 -0.024 0.000 2.270 224 K HA 0.349 4.714 4.320 0.074 0.000 0.276 224 K C 0.137 176.724 176.600 -0.022 0.000 1.023 224 K CA -0.177 56.090 56.287 -0.033 0.000 0.955 224 K CB 0.615 33.087 32.500 -0.048 0.000 0.975 224 K HN 0.614 nan 8.250 nan 0.000 0.471 225 R N 0.904 121.390 120.500 -0.023 0.000 2.734 225 R HA 0.519 4.903 4.340 0.074 0.000 0.271 225 R C -2.939 173.346 176.300 -0.025 0.000 1.021 225 R CA -2.312 53.780 56.100 -0.013 0.000 0.893 225 R CB 0.278 30.577 30.300 -0.001 0.000 1.244 225 R HN 0.227 nan 8.270 nan 0.000 0.464 226 P HA 0.069 nan 4.420 nan 0.000 0.265 226 P C -0.699 176.599 177.300 -0.004 0.000 1.193 226 P CA 0.244 63.305 63.100 -0.064 0.000 0.765 226 P CB 0.406 32.002 31.700 -0.173 0.000 0.823 227 I N 2.842 123.433 120.570 0.035 0.000 2.377 227 I HA 0.282 4.496 4.170 0.074 0.000 0.293 227 I C 0.303 176.512 176.117 0.154 0.000 0.987 227 I CA -0.607 60.743 61.300 0.083 0.000 1.185 227 I CB 1.176 39.215 38.000 0.065 0.000 1.341 227 I HN 0.416 nan 8.210 nan 0.000 0.455 228 H N 6.296 125.424 119.070 0.097 0.000 2.595 228 H HA 0.470 5.070 4.556 0.074 0.000 0.313 228 H C -1.319 174.087 175.328 0.131 0.000 1.023 228 H CA -0.724 55.422 56.048 0.163 0.000 1.218 228 H CB 1.286 31.133 29.762 0.141 0.000 1.403 228 H HN 0.438 nan 8.280 nan 0.000 0.477 229 L N 4.588 125.733 121.223 -0.131 0.000 2.264 229 L HA 0.385 4.770 4.340 0.074 0.000 0.289 229 L C -0.511 176.324 176.870 -0.059 0.000 1.044 229 L CA 0.097 54.923 54.840 -0.023 0.000 0.807 229 L CB 1.327 43.381 42.059 -0.008 0.000 1.192 229 L HN 0.578 nan 8.230 nan 0.000 0.425 230 S N 5.494 121.212 115.700 0.030 0.000 2.505 230 S HA 0.411 4.925 4.470 0.074 0.000 0.280 230 S C -0.860 173.628 174.600 -0.187 0.000 1.197 230 S CA -0.469 57.687 58.200 -0.073 0.000 1.138 230 S CB -0.294 62.764 63.200 -0.237 0.000 1.010 230 S HN 0.434 nan 8.310 nan 0.000 0.480 231 F N 4.246 124.067 119.950 -0.215 0.000 2.404 231 F HA 0.381 4.948 4.527 0.066 0.000 0.358 231 F C 0.302 175.937 175.800 -0.275 0.000 1.120 231 F CA -1.132 56.754 58.000 -0.190 0.000 1.144 231 F CB 0.751 39.672 39.000 -0.132 0.000 1.133 231 F HN 0.407 nan 8.300 nan 0.000 0.495 232 D N 5.086 125.481 120.400 -0.008 0.000 2.274 232 D HA 0.120 4.804 4.640 0.074 0.000 0.239 232 D C 1.072 177.517 176.300 0.243 0.000 1.104 232 D CA -0.069 53.910 54.000 -0.036 0.000 0.840 232 D CB 1.856 42.675 40.800 0.032 0.000 1.100 232 D HN 0.421 nan 8.370 nan 0.000 0.477 233 V N 3.532 123.561 119.914 0.192 0.000 2.546 233 V HA -0.287 3.877 4.120 0.074 0.000 0.254 233 V C 1.589 177.814 176.094 0.218 0.000 1.076 233 V CA 2.270 64.694 62.300 0.206 0.000 1.087 233 V CB -0.554 31.323 31.823 0.090 0.000 0.674 233 V HN 0.670 nan 8.190 nan 0.000 0.470 234 D N -0.094 120.418 120.400 0.186 0.000 2.332 234 D HA 0.062 4.746 4.640 0.074 0.000 0.244 234 D C 1.737 178.138 176.300 0.169 0.000 1.136 234 D CA 0.841 54.952 54.000 0.186 0.000 0.884 234 D CB -0.199 40.726 40.800 0.208 0.000 0.906 234 D HN 0.310 nan 8.370 nan 0.000 0.520 235 G N 0.010 108.918 108.800 0.180 0.000 2.430 235 G HA2 0.067 4.071 3.960 0.074 0.000 0.216 235 G HA3 0.067 4.071 3.960 0.074 0.000 0.216 235 G C 0.796 175.777 174.900 0.136 0.000 1.146 235 G CA -0.065 45.094 45.100 0.097 0.000 0.793 235 G HN 0.283 nan 8.290 nan 0.000 0.537 236 L N 0.472 121.832 121.223 0.228 0.000 2.439 236 L HA 0.266 4.651 4.340 0.074 0.000 0.259 236 L C 0.189 177.219 176.870 0.266 0.000 1.129 236 L CA -0.811 54.177 54.840 0.246 0.000 0.803 236 L CB 0.796 43.021 42.059 0.276 0.000 1.161 236 L HN 0.086 nan 8.230 nan 0.000 0.462 237 D N 1.404 122.024 120.400 0.367 0.000 2.414 237 D HA 0.037 4.721 4.640 0.074 0.000 0.242 237 D C -1.768 174.651 176.300 0.197 0.000 1.129 237 D CA -1.273 52.893 54.000 0.276 0.000 0.885 237 D CB 1.869 42.850 40.800 0.302 0.000 1.198 237 D HN 0.232 nan 8.370 nan 0.000 0.437 238 P HA -0.146 nan 4.420 nan 0.000 0.221 238 P C 1.284 178.559 177.300 -0.041 0.000 1.141 238 P CA 0.500 63.626 63.100 0.044 0.000 0.794 238 P CB 0.298 32.014 31.700 0.027 0.000 0.764 239 V N -2.558 117.247 119.914 -0.181 0.000 2.809 239 V HA -0.138 4.026 4.120 0.074 0.000 0.256 239 V C 1.538 177.292 176.094 -0.568 0.000 1.080 239 V CA 1.641 63.673 62.300 -0.447 0.000 1.102 239 V CB -0.934 30.454 31.823 -0.724 0.000 0.705 239 V HN 0.057 nan 8.190 nan 0.000 0.475 240 F N -0.121 119.874 119.950 0.074 0.000 2.514 240 F HA 0.132 4.669 4.527 0.016 0.000 0.281 240 F C 1.654 177.511 175.800 0.096 0.000 1.060 240 F CA 0.857 58.917 58.000 0.101 0.000 1.397 240 F CB -0.292 38.814 39.000 0.177 0.000 1.129 240 F HN 0.109 nan 8.300 nan 0.000 0.620 241 T N -1.202 113.512 114.554 0.267 0.000 3.444 241 T HA 0.274 4.669 4.350 0.074 0.000 0.265 241 T C -1.940 172.830 174.700 0.117 0.000 1.537 241 T CA -1.733 60.473 62.100 0.177 0.000 1.530 241 T CB 0.443 69.424 68.868 0.187 0.000 0.958 241 T HN -0.085 nan 8.240 nan 0.000 0.684 242 P HA 0.024 nan 4.420 nan 0.000 0.220 242 P C 0.797 178.129 177.300 0.053 0.000 1.148 242 P CA 0.543 63.673 63.100 0.049 0.000 0.803 242 P CB -0.061 31.650 31.700 0.019 0.000 0.782 243 A N 0.927 123.780 122.820 0.056 0.000 3.063 243 A HA 0.395 4.759 4.320 0.074 0.000 0.263 243 A C 0.269 177.890 177.584 0.061 0.000 1.736 243 A CA 0.087 52.155 52.037 0.051 0.000 1.408 243 A CB -1.315 17.710 19.000 0.043 0.000 1.108 243 A HN 0.304 nan 8.150 nan 0.000 0.621 244 T N -3.182 111.414 114.554 0.069 0.000 2.916 244 T HA 0.535 4.929 4.350 0.074 0.000 0.305 244 T C 0.909 175.658 174.700 0.083 0.000 1.119 244 T CA 0.022 62.172 62.100 0.083 0.000 1.008 244 T CB 1.519 70.450 68.868 0.105 0.000 1.129 244 T HN 0.417 nan 8.240 nan 0.000 0.480 245 G N 0.461 109.315 108.800 0.090 0.000 2.679 245 G HA2 0.278 4.283 3.960 0.074 0.000 0.212 245 G HA3 0.278 4.283 3.960 0.074 0.000 0.212 245 G C 0.346 175.304 174.900 0.097 0.000 1.137 245 G CA 0.179 45.331 45.100 0.087 0.000 0.787 245 G HN 0.863 nan 8.290 nan 0.000 0.534 246 T N 2.002 116.623 114.554 0.112 0.000 3.583 246 T HA 0.315 4.709 4.350 0.074 0.000 0.266 246 T C -2.990 171.824 174.700 0.190 0.000 1.296 246 T CA -0.926 61.245 62.100 0.119 0.000 1.668 246 T CB 2.317 71.197 68.868 0.021 0.000 0.832 246 T HN 0.033 nan 8.240 nan 0.000 0.649 247 P HA 0.494 nan 4.420 nan 0.000 0.285 247 P C -0.719 176.647 177.300 0.109 0.000 1.259 247 P CA -0.384 62.792 63.100 0.126 0.000 0.794 247 P CB 1.561 33.314 31.700 0.088 0.000 0.940 248 V N 3.827 123.793 119.914 0.086 0.000 2.656 248 V HA 0.250 4.414 4.120 0.074 0.000 0.307 248 V C 0.822 176.935 176.094 0.032 0.000 1.051 248 V CA -1.046 61.280 62.300 0.043 0.000 0.893 248 V CB 1.882 33.695 31.823 -0.018 0.000 0.999 248 V HN 0.501 nan 8.190 nan 0.000 0.426 249 V N 1.275 121.203 119.914 0.023 0.000 3.051 249 V HA 0.775 4.939 4.120 0.074 0.000 0.306 249 V C 1.076 177.183 176.094 0.022 0.000 1.083 249 V CA 0.458 62.771 62.300 0.022 0.000 1.104 249 V CB 0.534 32.365 31.823 0.013 0.000 1.027 249 V HN 2.008 nan 8.190 nan 0.000 0.483 250 G N 1.789 110.610 108.800 0.035 0.000 2.289 250 G HA2 0.069 4.073 3.960 0.074 0.000 0.280 250 G HA3 0.069 4.073 3.960 0.074 0.000 0.280 250 G C 0.308 175.239 174.900 0.052 0.000 1.089 250 G CA 0.166 45.290 45.100 0.041 0.000 0.939 250 G HN 1.803 nan 8.290 nan 0.000 0.499 251 G N -1.281 107.570 108.800 0.085 0.000 2.642 251 G HA2 0.743 4.748 3.960 0.074 0.000 0.291 251 G HA3 0.743 4.748 3.960 0.074 0.000 0.291 251 G C 0.458 175.431 174.900 0.122 0.000 1.345 251 G CA -1.232 43.924 45.100 0.093 0.000 1.043 251 G HN 0.680 nan 8.290 nan 0.000 0.528 252 L N 0.838 122.125 121.223 0.108 0.000 2.461 252 L HA 0.241 4.626 4.340 0.074 0.000 0.272 252 L C 1.331 178.261 176.870 0.099 0.000 1.197 252 L CA -0.387 54.503 54.840 0.083 0.000 0.836 252 L CB 0.877 42.971 42.059 0.059 0.000 1.105 252 L HN 0.645 nan 8.230 nan 0.000 0.477 253 S N 1.074 116.777 115.700 0.006 0.000 2.681 253 S HA 0.100 4.614 4.470 0.074 0.000 0.270 253 S C 0.797 175.111 174.600 -0.477 0.000 1.209 253 S CA -0.474 57.605 58.200 -0.201 0.000 0.988 253 S CB 0.596 63.747 63.200 -0.082 0.000 1.006 253 S HN 0.559 nan 8.310 nan 0.000 0.558 254 Y N 1.336 120.916 120.300 -1.200 0.000 2.145 254 Y HA -0.097 4.487 4.550 0.056 0.000 0.286 254 Y C 2.653 178.362 175.900 -0.319 0.000 1.145 254 Y CA 1.883 59.519 58.100 -0.773 0.000 1.148 254 Y CB -0.304 37.689 38.460 -0.779 0.000 0.981 254 Y HN 0.675 nan 8.280 nan 0.000 0.507 255 R N 0.143 120.569 120.500 -0.122 0.000 2.083 255 R HA -0.182 4.202 4.340 0.074 0.000 0.237 255 R C 2.208 178.477 176.300 -0.052 0.000 1.137 255 R CA 1.992 58.064 56.100 -0.047 0.000 0.951 255 R CB -0.343 29.961 30.300 0.005 0.000 0.851 255 R HN 0.490 nan 8.270 nan 0.000 0.434 256 E N -0.576 119.585 120.200 -0.064 0.000 2.110 256 E HA -0.135 4.260 4.350 0.074 0.000 0.193 256 E C 2.072 178.695 176.600 0.039 0.000 0.988 256 E CA 1.068 57.462 56.400 -0.009 0.000 0.804 256 E CB -0.155 29.528 29.700 -0.027 0.000 0.745 256 E HN 0.505 nan 8.360 nan 0.000 0.458 257 G N 1.314 110.100 108.800 -0.023 0.000 2.404 257 G HA2 -0.223 3.782 3.960 0.074 0.000 0.215 257 G HA3 -0.223 3.782 3.960 0.074 0.000 0.215 257 G C 1.572 176.468 174.900 -0.008 0.000 1.174 257 G CA 0.352 45.492 45.100 0.066 0.000 0.780 257 G HN 0.088 nan 8.290 nan 0.000 0.537 258 L N -0.993 120.129 121.223 -0.169 0.000 2.141 258 L HA -0.044 4.341 4.340 0.074 0.000 0.209 258 L C 2.560 179.415 176.870 -0.026 0.000 1.094 258 L CA 0.868 55.610 54.840 -0.162 0.000 0.763 258 L CB -0.399 41.522 42.059 -0.230 0.000 0.908 258 L HN 0.273 nan 8.230 nan 0.000 0.437 259 Y N 0.930 121.186 120.300 -0.073 0.000 2.145 259 Y HA -0.241 4.361 4.550 0.087 0.000 0.286 259 Y C 2.409 178.305 175.900 -0.006 0.000 1.145 259 Y CA 1.461 59.541 58.100 -0.033 0.000 1.148 259 Y CB -0.126 38.310 38.460 -0.041 0.000 0.981 259 Y HN -0.006 nan 8.280 nan 0.000 0.507 260 I N -0.331 120.281 120.570 0.071 0.000 2.163 260 I HA -0.388 3.827 4.170 0.074 0.000 0.243 260 I C 2.501 178.617 176.117 -0.001 0.000 1.085 260 I CA 2.152 63.462 61.300 0.017 0.000 1.347 260 I CB -0.914 37.130 38.000 0.073 0.000 1.044 260 I HN 0.377 nan 8.210 nan 0.000 0.408 261 T N -1.863 112.702 114.554 0.019 0.000 2.821 261 T HA -0.139 4.255 4.350 0.074 0.000 0.267 261 T C 1.634 176.315 174.700 -0.033 0.000 1.046 261 T CA 1.143 63.235 62.100 -0.013 0.000 1.139 261 T CB -0.465 68.360 68.868 -0.072 0.000 0.871 261 T HN 0.403 nan 8.240 nan 0.000 0.454 262 E N 0.846 120.999 120.200 -0.078 0.000 2.110 262 E HA -0.129 4.266 4.350 0.074 0.000 0.193 262 E C 2.485 179.066 176.600 -0.031 0.000 0.988 262 E CA 1.098 57.466 56.400 -0.053 0.000 0.804 262 E CB -0.045 29.583 29.700 -0.119 0.000 0.745 262 E HN 0.504 nan 8.360 nan 0.000 0.458 263 E N 0.501 120.618 120.200 -0.137 0.000 2.152 263 E HA -0.090 4.305 4.350 0.074 0.000 0.192 263 E C 2.112 178.785 176.600 0.122 0.000 0.983 263 E CA 0.578 56.965 56.400 -0.022 0.000 0.818 263 E CB -0.009 29.673 29.700 -0.029 0.000 0.758 263 E HN 0.361 nan 8.360 nan 0.000 0.467 264 I N 0.377 121.036 120.570 0.147 0.000 2.353 264 I HA -0.256 3.958 4.170 0.074 0.000 0.248 264 I C 2.416 178.498 176.117 -0.057 0.000 1.119 264 I CA 0.750 62.108 61.300 0.097 0.000 1.417 264 I CB -0.292 37.766 38.000 0.097 0.000 1.078 264 I HN 0.062 nan 8.210 nan 0.000 0.421 265 Y N 2.544 122.782 120.300 -0.104 0.000 2.070 265 Y HA -0.281 4.313 4.550 0.073 0.000 0.280 265 Y C 2.339 178.193 175.900 -0.077 0.000 1.148 265 Y CA 1.649 59.688 58.100 -0.103 0.000 1.125 265 Y CB -0.398 38.007 38.460 -0.093 0.000 0.975 265 Y HN -0.049 nan 8.280 nan 0.000 0.492 266 K N -0.321 119.865 120.400 -0.356 0.000 2.360 266 K HA -0.156 4.209 4.320 0.074 0.000 0.201 266 K C 2.008 178.385 176.600 -0.373 0.000 1.046 266 K CA 1.630 57.694 56.287 -0.371 0.000 0.940 266 K CB -0.419 32.007 32.500 -0.124 0.000 0.748 266 K HN 0.631 nan 8.250 nan 0.000 0.465 267 T N -2.691 111.628 114.554 -0.393 0.000 2.904 267 T HA -0.004 4.390 4.350 0.074 0.000 0.267 267 T C 1.693 176.207 174.700 -0.309 0.000 1.059 267 T CA 0.981 62.831 62.100 -0.417 0.000 1.137 267 T CB -0.247 68.291 68.868 -0.551 0.000 0.879 267 T HN 0.361 nan 8.240 nan 0.000 0.467 268 G N 1.049 109.660 108.800 -0.316 0.000 2.162 268 G HA2 -0.223 3.782 3.960 0.074 0.000 0.260 268 G HA3 -0.223 3.782 3.960 0.074 0.000 0.260 268 G C 0.625 175.445 174.900 -0.133 0.000 0.976 268 G CA 0.453 45.417 45.100 -0.227 0.000 0.655 268 G HN 0.590 nan 8.290 nan 0.000 0.533 269 L N -0.363 120.774 121.223 -0.143 0.000 2.640 269 L HA 0.414 4.798 4.340 0.074 0.000 0.230 269 L C 1.308 178.150 176.870 -0.048 0.000 1.123 269 L CA -0.559 54.227 54.840 -0.090 0.000 0.900 269 L CB 0.200 42.197 42.059 -0.104 0.000 1.146 269 L HN 0.267 nan 8.230 nan 0.000 0.484 270 L N -0.148 121.046 121.223 -0.048 0.000 2.584 270 L HA -0.085 4.300 4.340 0.074 0.000 0.272 270 L C 1.105 177.991 176.870 0.026 0.000 1.195 270 L CA 0.923 55.750 54.840 -0.022 0.000 0.920 270 L CB 0.980 42.987 42.059 -0.087 0.000 1.173 270 L HN -0.026 nan 8.230 nan 0.000 0.489 271 S N 2.479 118.220 115.700 0.068 0.000 2.665 271 S HA 0.474 4.989 4.470 0.074 0.000 0.240 271 S C 0.427 175.040 174.600 0.022 0.000 1.081 271 S CA 0.302 58.549 58.200 0.079 0.000 0.887 271 S CB 0.102 63.395 63.200 0.156 0.000 0.805 271 S HN 0.888 nan 8.310 nan 0.000 0.486 272 G N 1.091 109.960 108.800 0.115 0.000 2.620 272 G HA2 0.655 4.659 3.960 0.074 0.000 0.301 272 G HA3 0.655 4.659 3.960 0.074 0.000 0.301 272 G C -2.029 172.679 174.900 -0.320 0.000 1.347 272 G CA -0.424 44.631 45.100 -0.075 0.000 0.971 272 G HN 0.327 nan 8.290 nan 0.000 0.488 273 L N 1.346 122.422 121.223 -0.245 0.000 2.482 273 L HA 0.543 4.927 4.340 0.074 0.000 0.263 273 L C -1.664 175.150 176.870 -0.093 0.000 0.957 273 L CA -0.833 53.888 54.840 -0.199 0.000 0.836 273 L CB 2.528 44.546 42.059 -0.068 0.000 1.324 273 L HN 0.455 nan 8.230 nan 0.000 0.406 274 D N 5.546 125.907 120.400 -0.064 0.000 2.498 274 D HA 0.481 5.166 4.640 0.074 0.000 0.247 274 D C -0.470 175.819 176.300 -0.018 0.000 1.070 274 D CA -0.227 53.777 54.000 0.007 0.000 0.842 274 D CB 2.958 43.795 40.800 0.063 0.000 1.361 274 D HN 0.240 nan 8.370 nan 0.000 0.484 275 I N 2.782 123.337 120.570 -0.025 0.000 2.464 275 I HA 0.244 4.459 4.170 0.074 0.000 0.277 275 I C -0.254 175.830 176.117 -0.055 0.000 1.040 275 I CA -0.433 60.836 61.300 -0.052 0.000 1.153 275 I CB 0.394 38.360 38.000 -0.057 0.000 1.274 275 I HN 0.156 nan 8.210 nan 0.000 0.469 276 M N 4.068 123.597 119.600 -0.119 0.000 2.654 276 M HA 0.455 4.979 4.480 0.074 0.000 0.310 276 M C 0.877 177.129 176.300 -0.081 0.000 1.211 276 M CA -0.333 54.878 55.300 -0.149 0.000 0.947 276 M CB 0.991 33.328 32.600 -0.438 0.000 1.647 276 M HN 0.323 nan 8.290 nan 0.000 0.481 277 E N -1.108 119.083 120.200 -0.014 0.000 3.170 277 E HA -0.123 4.271 4.350 0.074 0.000 0.284 277 E C -0.811 175.822 176.600 0.054 0.000 0.967 277 E CA 0.336 56.765 56.400 0.049 0.000 0.919 277 E CB -2.236 27.505 29.700 0.068 0.000 1.469 277 E HN 0.531 nan 8.360 nan 0.000 0.444 278 V N 2.043 121.980 119.914 0.039 0.000 2.439 278 V HA 0.164 4.329 4.120 0.074 0.000 0.271 278 V C 0.785 176.905 176.094 0.043 0.000 1.040 278 V CA -0.129 62.196 62.300 0.040 0.000 1.002 278 V CB 1.089 32.928 31.823 0.027 0.000 1.000 278 V HN 0.126 nan 8.190 nan 0.000 0.477 279 N N 7.849 126.576 118.700 0.044 0.000 2.626 279 N HA 0.333 5.117 4.740 0.074 0.000 0.249 279 N C -1.635 173.895 175.510 0.033 0.000 1.021 279 N CA -2.027 51.045 53.050 0.038 0.000 0.886 279 N CB 2.332 40.843 38.487 0.039 0.000 1.149 279 N HN 0.295 nan 8.380 nan 0.000 0.517 280 P HA -0.039 nan 4.420 nan 0.000 0.236 280 P C 0.544 177.857 177.300 0.021 0.000 1.172 280 P CA 0.873 63.988 63.100 0.025 0.000 0.759 280 P CB -0.020 31.695 31.700 0.024 0.000 0.843 281 T N -4.581 109.985 114.554 0.020 0.000 3.085 281 T HA 0.251 4.645 4.350 0.074 0.000 0.264 281 T C 1.028 175.738 174.700 0.016 0.000 1.019 281 T CA -0.149 61.961 62.100 0.016 0.000 0.910 281 T CB -0.569 68.306 68.868 0.012 0.000 1.059 281 T HN 0.026 nan 8.240 nan 0.000 0.542 282 L N 1.479 122.714 121.223 0.021 0.000 2.872 282 L HA 0.468 4.852 4.340 0.074 0.000 0.245 282 L C 1.096 177.980 176.870 0.023 0.000 1.211 282 L CA -0.708 54.146 54.840 0.023 0.000 1.013 282 L CB 0.109 42.187 42.059 0.031 0.000 1.326 282 L HN 0.378 nan 8.230 nan 0.000 0.525 283 G N 0.108 108.919 108.800 0.019 0.000 2.339 283 G HA2 0.137 4.141 3.960 0.074 0.000 0.287 283 G HA3 0.137 4.141 3.960 0.074 0.000 0.287 283 G C 0.693 175.600 174.900 0.011 0.000 1.163 283 G CA -0.362 44.748 45.100 0.016 0.000 0.872 283 G HN 0.120 nan 8.290 nan 0.000 0.464 284 K N 0.943 121.348 120.400 0.008 0.000 2.103 284 K HA -0.070 4.294 4.320 0.074 0.000 0.207 284 K C 1.063 177.664 176.600 0.002 0.000 1.048 284 K CA 1.611 57.901 56.287 0.004 0.000 0.930 284 K CB 0.012 32.512 32.500 0.001 0.000 0.716 284 K HN 0.629 nan 8.250 nan 0.000 0.444 285 T N -3.958 110.598 114.554 0.002 0.000 2.896 285 T HA 0.310 4.705 4.350 0.074 0.000 0.297 285 T C -2.455 172.247 174.700 0.004 0.000 1.108 285 T CA -1.910 60.190 62.100 0.001 0.000 1.004 285 T CB 1.831 70.698 68.868 -0.003 0.000 1.159 285 T HN -0.252 nan 8.240 nan 0.000 0.499 286 P HA -0.151 nan 4.420 nan 0.000 0.217 286 P C 1.367 178.671 177.300 0.006 0.000 1.148 286 P CA 1.455 64.559 63.100 0.006 0.000 0.828 286 P CB 0.092 31.795 31.700 0.004 0.000 0.783 287 E N 0.400 120.602 120.200 0.003 0.000 2.208 287 E HA -0.184 4.210 4.350 0.074 0.000 0.193 287 E C 1.659 178.262 176.600 0.006 0.000 0.988 287 E CA 1.358 57.759 56.400 0.002 0.000 0.828 287 E CB -1.239 28.459 29.700 -0.003 0.000 0.763 287 E HN 0.276 nan 8.360 nan 0.000 0.478 288 E N 0.376 120.579 120.200 0.005 0.000 2.150 288 E HA -0.090 4.305 4.350 0.074 0.000 0.193 288 E C 2.027 178.640 176.600 0.022 0.000 0.985 288 E CA 1.209 57.615 56.400 0.010 0.000 0.814 288 E CB 0.108 29.811 29.700 0.006 0.000 0.752 288 E HN 0.219 nan 8.360 nan 0.000 0.466 289 V N 0.951 120.877 119.914 0.020 0.000 2.379 289 V HA -0.181 3.983 4.120 0.074 0.000 0.245 289 V C 2.298 178.408 176.094 0.027 0.000 1.044 289 V CA 1.848 64.163 62.300 0.025 0.000 1.036 289 V CB -0.484 31.351 31.823 0.020 0.000 0.664 289 V HN 0.273 nan 8.190 nan 0.000 0.453 290 T N -0.267 114.300 114.554 0.022 0.000 2.746 290 T HA -0.223 4.172 4.350 0.074 0.000 0.267 290 T C 2.061 176.780 174.700 0.031 0.000 1.039 290 T CA 1.710 63.823 62.100 0.022 0.000 1.142 290 T CB -0.261 68.616 68.868 0.014 0.000 0.866 290 T HN 0.362 nan 8.240 nan 0.000 0.444 291 R N 0.479 120.999 120.500 0.032 0.000 2.096 291 R HA -0.118 4.267 4.340 0.074 0.000 0.235 291 R C 2.261 178.611 176.300 0.083 0.000 1.127 291 R CA 1.726 57.855 56.100 0.049 0.000 0.968 291 R CB -0.491 29.832 30.300 0.038 0.000 0.861 291 R HN 0.325 nan 8.270 nan 0.000 0.440 292 T N 0.552 115.149 114.554 0.072 0.000 2.701 292 T HA -0.075 4.319 4.350 0.074 0.000 0.263 292 T C 1.923 176.661 174.700 0.062 0.000 1.040 292 T CA 1.407 63.556 62.100 0.081 0.000 1.147 292 T CB -0.238 68.670 68.868 0.066 0.000 0.865 292 T HN 0.023 nan 8.240 nan 0.000 0.426 293 V N 2.846 122.787 119.914 0.044 0.000 2.233 293 V HA -0.229 3.935 4.120 0.074 0.000 0.247 293 V C 2.495 178.608 176.094 0.032 0.000 1.050 293 V CA 1.727 64.045 62.300 0.030 0.000 1.010 293 V CB -0.730 31.109 31.823 0.025 0.000 0.637 293 V HN 0.439 nan 8.190 nan 0.000 0.444 294 N N -0.048 118.679 118.700 0.045 0.000 2.137 294 N HA -0.161 4.624 4.740 0.074 0.000 0.190 294 N C 1.877 177.440 175.510 0.087 0.000 1.017 294 N CA 1.995 55.078 53.050 0.055 0.000 0.859 294 N CB -0.596 37.923 38.487 0.053 0.000 1.002 294 N HN 0.487 nan 8.380 nan 0.000 0.428 295 T N 0.686 115.316 114.554 0.126 0.000 2.821 295 T HA 0.016 4.410 4.350 0.074 0.000 0.267 295 T C 1.928 176.619 174.700 -0.015 0.000 1.046 295 T CA 1.163 63.372 62.100 0.182 0.000 1.139 295 T CB -0.196 68.832 68.868 0.266 0.000 0.871 295 T HN 0.345 nan 8.240 nan 0.000 0.454 296 A N 0.809 123.606 122.820 -0.039 0.000 1.898 296 A HA -0.018 4.347 4.320 0.074 0.000 0.216 296 A C 2.532 180.048 177.584 -0.113 0.000 1.181 296 A CA 1.151 53.114 52.037 -0.123 0.000 0.620 296 A CB -0.907 18.048 19.000 -0.075 0.000 0.819 296 A HN 0.351 nan 8.150 nan 0.000 0.442 297 V N -0.148 119.738 119.914 -0.047 0.000 2.343 297 V HA -0.233 3.932 4.120 0.074 0.000 0.247 297 V C 3.038 179.107 176.094 -0.041 0.000 1.051 297 V CA 1.867 64.148 62.300 -0.031 0.000 1.036 297 V CB -1.118 30.704 31.823 -0.001 0.000 0.654 297 V HN 0.612 nan 8.190 nan 0.000 0.451 298 A N -0.311 122.487 122.820 -0.036 0.000 1.902 298 A HA -0.143 4.222 4.320 0.074 0.000 0.217 298 A C 2.203 179.705 177.584 -0.138 0.000 1.181 298 A CA 1.687 53.697 52.037 -0.045 0.000 0.623 298 A CB -0.509 18.509 19.000 0.031 0.000 0.818 298 A HN 0.495 nan 8.150 nan 0.000 0.443 299 L N -0.738 120.349 121.223 -0.228 0.000 2.083 299 L HA -0.157 4.228 4.340 0.074 0.000 0.209 299 L C 2.782 179.497 176.870 -0.257 0.000 1.083 299 L CA 1.710 56.352 54.840 -0.330 0.000 0.752 299 L CB -0.787 40.926 42.059 -0.577 0.000 0.899 299 L HN 0.351 nan 8.230 nan 0.000 0.433 300 T N 0.140 114.582 114.554 -0.186 0.000 2.737 300 T HA -0.145 4.250 4.350 0.074 0.000 0.265 300 T C 1.972 176.661 174.700 -0.020 0.000 1.038 300 T CA 1.147 63.191 62.100 -0.094 0.000 1.144 300 T CB -0.217 68.641 68.868 -0.016 0.000 0.866 300 T HN 0.179 nan 8.240 nan 0.000 0.434 301 L N 0.775 121.991 121.223 -0.011 0.000 2.046 301 L HA -0.111 4.273 4.340 0.074 0.000 0.208 301 L C 2.889 179.724 176.870 -0.058 0.000 1.077 301 L CA 1.035 55.889 54.840 0.022 0.000 0.747 301 L CB -0.619 41.439 42.059 -0.002 0.000 0.896 301 L HN 0.278 nan 8.230 nan 0.000 0.432 302 S N -0.820 114.806 115.700 -0.124 0.000 2.383 302 S HA -0.232 4.282 4.470 0.074 0.000 0.229 302 S C 2.079 176.557 174.600 -0.203 0.000 1.030 302 S CA 1.570 59.672 58.200 -0.164 0.000 1.002 302 S CB -0.328 62.777 63.200 -0.157 0.000 0.829 302 S HN 0.532 nan 8.310 nan 0.000 0.467 303 C N 0.425 119.561 119.300 -0.273 0.000 2.419 303 C HA 0.093 4.598 4.460 0.074 0.000 0.283 303 C C 1.238 175.860 174.990 -0.615 0.000 1.373 303 C CA 0.235 58.980 59.018 -0.455 0.000 1.781 303 C CB -1.650 25.658 27.740 -0.720 0.000 1.886 303 C HN 0.607 nan 8.230 nan 0.000 0.520 304 F N -0.078 119.831 119.950 -0.067 0.000 2.791 304 F HA 0.457 5.030 4.527 0.077 0.000 0.308 304 F C 1.412 177.134 175.800 -0.129 0.000 1.138 304 F CA 0.494 58.480 58.000 -0.024 0.000 1.294 304 F CB -0.104 38.778 39.000 -0.196 0.000 0.975 304 F HN 0.245 nan 8.300 nan 0.000 0.512 305 G N -0.595 107.754 108.800 -0.752 0.000 2.909 305 G HA2 -0.220 3.785 3.960 0.074 0.000 0.198 305 G HA3 -0.220 3.785 3.960 0.074 0.000 0.198 305 G C 0.372 174.941 174.900 -0.553 0.000 1.124 305 G CA -0.383 44.134 45.100 -0.972 0.000 0.796 305 G HN 0.103 nan 8.290 nan 0.000 0.489 306 T N 3.658 118.047 114.554 -0.275 0.000 2.792 306 T HA 0.416 4.810 4.350 0.074 0.000 0.286 306 T C 0.115 174.723 174.700 -0.153 0.000 0.970 306 T CA 0.773 62.778 62.100 -0.158 0.000 1.187 306 T CB 0.549 69.366 68.868 -0.084 0.000 0.915 306 T HN 0.464 nan 8.240 nan 0.000 0.529 307 K N 2.814 123.152 120.400 -0.103 0.000 2.259 307 K HA 0.391 4.755 4.320 0.074 0.000 0.249 307 K C 1.035 177.626 176.600 -0.014 0.000 0.942 307 K CA -1.036 55.218 56.287 -0.055 0.000 0.816 307 K CB 1.978 34.460 32.500 -0.031 0.000 1.155 307 K HN 0.369 nan 8.250 nan 0.000 0.428 308 R N 1.264 121.769 120.500 0.009 0.000 2.189 308 R HA -0.160 4.225 4.340 0.074 0.000 0.223 308 R C 1.544 177.865 176.300 0.035 0.000 1.092 308 R CA 1.609 57.727 56.100 0.030 0.000 0.989 308 R CB -0.003 30.327 30.300 0.049 0.000 0.876 308 R HN 0.723 nan 8.270 nan 0.000 0.457 309 E N 0.039 120.260 120.200 0.035 0.000 2.427 309 E HA 0.079 4.474 4.350 0.074 0.000 0.196 309 E C 0.627 177.251 176.600 0.040 0.000 1.028 309 E CA 0.440 56.864 56.400 0.040 0.000 0.864 309 E CB 0.262 29.990 29.700 0.045 0.000 0.813 309 E HN 0.228 nan 8.360 nan 0.000 0.514 310 G N -0.013 108.805 108.800 0.031 0.000 2.479 310 G HA2 -0.082 3.922 3.960 0.074 0.000 0.686 310 G HA3 -0.082 3.922 3.960 0.074 0.000 0.686 310 G C -1.475 173.442 174.900 0.030 0.000 1.295 310 G CA -0.410 44.712 45.100 0.036 0.000 0.922 310 G HN 0.171 nan 8.290 nan 0.000 0.582 311 N N -0.050 118.674 118.700 0.041 0.000 2.708 311 N HA 0.690 5.474 4.740 0.074 0.000 0.257 311 N C -1.008 174.551 175.510 0.082 0.000 1.373 311 N CA -0.177 52.875 53.050 0.003 0.000 0.843 311 N CB 2.165 40.629 38.487 -0.040 0.000 1.503 311 N HN 1.146 nan 8.380 nan 0.000 0.504 312 H N -1.309 117.759 119.070 -0.002 0.000 3.024 312 H HA 0.413 5.013 4.556 0.074 0.000 0.324 312 H C -1.352 173.975 175.328 -0.002 0.000 1.347 312 H CA -0.638 55.409 56.048 -0.001 0.000 1.182 312 H CB 1.058 30.820 29.762 0.001 0.000 1.889 312 H HN 0.208 nan 8.280 nan 0.000 0.528 313 K N 0.000 120.488 120.400 0.146 0.000 2.780 313 K HA 0.000 4.364 4.320 0.074 0.000 0.191 313 K CA 0.000 56.330 56.287 0.072 0.000 0.838 313 K CB 0.000 32.530 32.500 0.051 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543