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 1p8m_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTEINTPLTT 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 TKREGNHKPE TDYL 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 0.000 176.749 176.600 0.248 0.000 0.988 6 K CA 0.000 56.397 56.287 0.184 0.000 0.838 6 K CB 0.000 32.697 32.500 0.328 0.000 1.064 7 P HA 0.369 nan 4.420 nan 0.000 0.280 7 P C -0.747 176.554 177.300 0.001 0.000 1.244 7 P CA -0.385 62.756 63.100 0.068 0.000 0.784 7 P CB 0.516 32.244 31.700 0.046 0.000 0.913 8 I N 2.535 123.058 120.570 -0.079 0.000 2.465 8 I HA 0.389 4.558 4.170 -0.001 0.000 0.291 8 I C 0.204 176.250 176.117 -0.118 0.000 1.014 8 I CA -0.810 60.372 61.300 -0.196 0.000 1.093 8 I CB 1.732 39.450 38.000 -0.470 0.000 1.267 8 I HN 0.348 nan 8.210 nan 0.000 0.431 9 E N 5.387 125.537 120.200 -0.083 0.000 2.216 9 E HA 0.519 4.868 4.350 -0.001 0.000 0.260 9 E C -1.359 175.223 176.600 -0.031 0.000 0.880 9 E CA -0.587 55.794 56.400 -0.033 0.000 0.765 9 E CB 1.416 31.118 29.700 0.004 0.000 1.174 9 E HN 0.346 nan 8.360 nan 0.000 0.417 10 I N 5.163 125.722 120.570 -0.019 0.000 2.474 10 I HA 0.270 4.440 4.170 -0.001 0.000 0.287 10 I C -0.278 175.849 176.117 0.018 0.000 1.048 10 I CA 0.094 61.390 61.300 -0.006 0.000 1.383 10 I CB 0.956 38.951 38.000 -0.008 0.000 1.412 10 I HN 0.543 nan 8.210 nan 0.000 0.531 11 I N 5.342 125.911 120.570 -0.001 0.000 2.478 11 I HA 0.430 4.599 4.170 -0.001 0.000 0.287 11 I C 0.329 176.457 176.117 0.018 0.000 1.042 11 I CA -0.511 60.771 61.300 -0.031 0.000 1.067 11 I CB 1.830 39.764 38.000 -0.110 0.000 1.233 11 I HN 0.645 nan 8.210 nan 0.000 0.431 12 G N 4.254 113.077 108.800 0.037 0.000 2.353 12 G HA2 0.600 4.560 3.960 -0.001 0.000 0.284 12 G HA3 0.600 4.560 3.960 -0.001 0.000 0.284 12 G C -0.303 174.667 174.900 0.116 0.000 1.172 12 G CA -0.370 44.770 45.100 0.068 0.000 0.854 12 G HN 0.733 nan 8.290 nan 0.000 0.485 13 A N 4.391 127.328 122.820 0.194 0.000 2.938 13 A HA 0.640 4.959 4.320 -0.001 0.000 0.344 13 A C -2.224 175.623 177.584 0.437 0.000 1.142 13 A CA -1.322 50.945 52.037 0.383 0.000 0.841 13 A CB 1.143 20.332 19.000 0.316 0.000 1.083 13 A HN 0.369 nan 8.150 nan 0.000 0.479 14 P HA 0.012 nan 4.420 nan 0.000 0.248 14 P C -0.762 176.799 177.300 0.434 0.000 1.553 14 P CA 0.851 64.164 63.100 0.354 0.000 0.901 14 P CB -0.843 31.010 31.700 0.255 0.000 1.816 15 F N 0.908 120.953 119.950 0.159 0.000 2.480 15 F HA 0.394 4.920 4.527 -0.002 0.000 0.329 15 F C 1.167 176.971 175.800 0.007 0.000 1.091 15 F CA -0.266 57.734 58.000 0.001 0.000 0.972 15 F CB 1.652 40.499 39.000 -0.256 0.000 1.150 15 F HN -0.084 nan 8.300 nan 0.000 0.467 16 S N 1.706 116.912 115.700 -0.824 0.000 2.684 16 S HA 0.140 4.609 4.470 -0.001 0.000 0.268 16 S C 1.023 175.263 174.600 -0.600 0.000 1.075 16 S CA -0.357 57.546 58.200 -0.496 0.000 1.184 16 S CB -0.023 63.022 63.200 -0.258 0.000 1.129 16 S HN 0.565 nan 8.310 nan 0.000 0.630 17 K N 2.266 121.992 120.400 -1.124 0.000 2.520 17 K HA 0.173 4.492 4.320 -0.001 0.000 0.197 17 K C 1.734 178.284 176.600 -0.084 0.000 1.043 17 K CA 0.936 56.923 56.287 -0.499 0.000 0.944 17 K CB -0.848 31.448 32.500 -0.340 0.000 0.770 17 K HN 0.575 nan 8.250 nan 0.000 0.480 18 G N 0.147 108.970 108.800 0.040 0.000 2.598 18 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.215 18 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.215 18 G C 0.091 175.031 174.900 0.068 0.000 1.131 18 G CA 0.398 45.630 45.100 0.220 0.000 0.785 18 G HN 0.433 nan 8.290 nan 0.000 0.539 19 Q N -2.322 117.404 119.800 -0.123 0.000 2.630 19 Q HA 0.482 4.822 4.340 -0.001 0.000 0.295 19 Q C -2.555 173.340 176.000 -0.174 0.000 0.944 19 Q CA -1.567 54.073 55.803 -0.272 0.000 0.766 19 Q CB 0.980 29.226 28.738 -0.820 0.000 1.471 19 Q HN -0.139 nan 8.270 nan 0.000 0.416 20 P HA -0.163 nan 4.420 nan 0.000 0.214 20 P C -0.508 176.744 177.300 -0.081 0.000 1.163 20 P CA 1.232 64.284 63.100 -0.080 0.000 0.889 20 P CB 0.125 31.795 31.700 -0.050 0.000 0.790 21 R N 0.877 121.323 120.500 -0.091 0.000 2.399 21 R HA 0.301 4.641 4.340 -0.001 0.000 0.324 21 R C 0.935 177.192 176.300 -0.071 0.000 1.030 21 R CA -0.155 55.904 56.100 -0.067 0.000 0.984 21 R CB -0.211 30.058 30.300 -0.053 0.000 0.961 21 R HN 0.135 nan 8.270 nan 0.000 0.433 22 G N 0.648 109.414 108.800 -0.057 0.000 2.544 22 G HA2 0.376 4.335 3.960 -0.001 0.000 0.242 22 G HA3 0.376 4.335 3.960 -0.001 0.000 0.242 22 G C 0.832 175.709 174.900 -0.038 0.000 1.247 22 G CA 0.374 45.439 45.100 -0.058 0.000 0.840 22 G HN 0.698 nan 8.290 nan 0.000 0.578 23 G N -0.917 107.863 108.800 -0.033 0.000 2.905 23 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.196 23 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.196 23 G C 1.412 176.311 174.900 -0.002 0.000 1.044 23 G CA 0.764 45.856 45.100 -0.013 0.000 0.778 23 G HN 1.599 nan 8.290 nan 0.000 0.474 24 V N 1.516 121.426 119.914 -0.007 0.000 2.720 24 V HA -0.054 4.065 4.120 -0.001 0.000 0.256 24 V C 2.618 178.734 176.094 0.036 0.000 1.082 24 V CA 2.527 64.838 62.300 0.018 0.000 1.101 24 V CB -0.635 31.201 31.823 0.021 0.000 0.693 24 V HN 0.692 nan 8.190 nan 0.000 0.479 25 E N 2.119 122.332 120.200 0.022 0.000 2.204 25 E HA -0.270 4.080 4.350 -0.001 0.000 0.195 25 E C 1.814 178.450 176.600 0.061 0.000 0.990 25 E CA 1.524 57.958 56.400 0.057 0.000 0.821 25 E CB -0.447 29.276 29.700 0.037 0.000 0.750 25 E HN 0.675 nan 8.360 nan 0.000 0.477 26 K N 0.664 121.087 120.400 0.038 0.000 2.486 26 K HA 0.058 4.377 4.320 -0.001 0.000 0.194 26 K C 2.056 178.679 176.600 0.038 0.000 1.033 26 K CA 0.496 56.803 56.287 0.035 0.000 1.004 26 K CB -0.120 32.394 32.500 0.023 0.000 0.798 26 K HN 0.277 nan 8.250 nan 0.000 0.495 27 G N 2.974 111.801 108.800 0.046 0.000 2.553 27 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.218 27 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.218 27 G C -1.020 173.907 174.900 0.044 0.000 1.195 27 G CA 0.757 45.884 45.100 0.045 0.000 0.779 27 G HN 0.228 nan 8.290 nan 0.000 0.577 28 P HA -0.061 nan 4.420 nan 0.000 0.215 28 P C 2.223 179.544 177.300 0.035 0.000 1.153 28 P CA 2.078 65.207 63.100 0.049 0.000 0.853 28 P CB -0.179 31.559 31.700 0.065 0.000 0.788 29 A N 0.053 122.893 122.820 0.034 0.000 1.877 29 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 29 A C 2.351 179.947 177.584 0.021 0.000 1.186 29 A CA 2.258 54.310 52.037 0.025 0.000 0.620 29 A CB -1.682 17.332 19.000 0.023 0.000 0.822 29 A HN 0.184 nan 8.150 nan 0.000 0.443 30 A N -0.208 122.626 122.820 0.022 0.000 1.892 30 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 30 A C 2.190 179.785 177.584 0.018 0.000 1.188 30 A CA 1.728 53.777 52.037 0.020 0.000 0.631 30 A CB -0.706 18.308 19.000 0.022 0.000 0.822 30 A HN 0.497 nan 8.150 nan 0.000 0.447 31 L N -1.397 119.837 121.223 0.019 0.000 2.093 31 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 31 L C 2.906 179.783 176.870 0.012 0.000 1.085 31 L CA 1.239 56.088 54.840 0.015 0.000 0.755 31 L CB -0.472 41.596 42.059 0.015 0.000 0.904 31 L HN 0.354 nan 8.230 nan 0.000 0.435 32 R N 0.336 120.844 120.500 0.013 0.000 2.062 32 R HA -0.098 4.242 4.340 -0.001 0.000 0.229 32 R C 2.320 178.625 176.300 0.008 0.000 1.128 32 R CA 0.954 57.060 56.100 0.010 0.000 0.960 32 R CB -0.236 30.070 30.300 0.010 0.000 0.855 32 R HN 0.363 nan 8.270 nan 0.000 0.432 33 K N 0.888 121.294 120.400 0.010 0.000 2.089 33 K HA -0.154 4.165 4.320 -0.001 0.000 0.210 33 K C 1.886 178.491 176.600 0.008 0.000 1.048 33 K CA 1.734 58.026 56.287 0.009 0.000 0.926 33 K CB -0.506 32.000 32.500 0.010 0.000 0.714 33 K HN 0.138 nan 8.250 nan 0.000 0.448 34 A N 0.956 123.782 122.820 0.010 0.000 2.248 34 A HA 0.183 4.502 4.320 -0.001 0.000 0.210 34 A C 1.476 179.065 177.584 0.009 0.000 1.174 34 A CA 1.075 53.118 52.037 0.010 0.000 0.750 34 A CB -0.703 18.305 19.000 0.013 0.000 0.780 34 A HN 0.561 nan 8.150 nan 0.000 0.478 35 G N -1.643 107.161 108.800 0.006 0.000 2.137 35 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.237 35 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.237 35 G C 0.675 175.576 174.900 0.003 0.000 1.002 35 G CA 0.538 45.641 45.100 0.004 0.000 0.702 35 G HN 0.856 nan 8.290 nan 0.000 0.515 36 L N 0.599 121.823 121.223 0.003 0.000 1.990 36 L HA -0.048 4.291 4.340 -0.001 0.000 0.213 36 L C 2.812 179.677 176.870 -0.009 0.000 1.072 36 L CA 2.984 57.824 54.840 0.001 0.000 0.755 36 L CB -0.746 41.314 42.059 0.003 0.000 0.889 36 L HN 0.361 nan 8.230 nan 0.000 0.432 37 V N -0.591 119.315 119.914 -0.013 0.000 2.720 37 V HA -0.255 3.864 4.120 -0.001 0.000 0.256 37 V C 2.511 178.591 176.094 -0.024 0.000 1.082 37 V CA 1.823 64.108 62.300 -0.025 0.000 1.101 37 V CB -0.655 31.157 31.823 -0.019 0.000 0.693 37 V HN 0.572 nan 8.190 nan 0.000 0.479 38 E N 0.178 120.371 120.200 -0.013 0.000 2.057 38 E HA -0.111 4.238 4.350 -0.001 0.000 0.190 38 E C 2.271 178.867 176.600 -0.006 0.000 0.969 38 E CA 0.624 57.019 56.400 -0.009 0.000 0.812 38 E CB 0.004 29.702 29.700 -0.003 0.000 0.777 38 E HN 0.493 nan 8.360 nan 0.000 0.455 39 K N 0.365 120.764 120.400 -0.002 0.000 2.063 39 K HA -0.137 4.182 4.320 -0.001 0.000 0.208 39 K C 2.138 178.738 176.600 0.000 0.000 1.048 39 K CA 1.193 57.482 56.287 0.003 0.000 0.928 39 K CB -0.155 32.350 32.500 0.008 0.000 0.713 39 K HN 0.195 nan 8.250 nan 0.000 0.442 40 L N 0.929 122.143 121.223 -0.015 0.000 2.191 40 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 40 L C 2.114 178.965 176.870 -0.032 0.000 1.103 40 L CA 1.181 55.998 54.840 -0.039 0.000 0.769 40 L CB -0.211 41.785 42.059 -0.106 0.000 0.908 40 L HN 0.141 nan 8.230 nan 0.000 0.438 41 K N -0.062 120.325 120.400 -0.021 0.000 2.288 41 K HA -0.116 4.203 4.320 -0.001 0.000 0.201 41 K C 1.648 178.251 176.600 0.005 0.000 1.048 41 K CA 0.768 57.048 56.287 -0.011 0.000 0.956 41 K CB 0.093 32.586 32.500 -0.012 0.000 0.746 41 K HN 0.361 nan 8.250 nan 0.000 0.461 42 E N 0.591 120.797 120.200 0.009 0.000 2.482 42 E HA -0.067 4.282 4.350 -0.001 0.000 0.196 42 E C 0.656 177.270 176.600 0.023 0.000 1.047 42 E CA 0.551 56.960 56.400 0.016 0.000 0.869 42 E CB 0.117 29.827 29.700 0.017 0.000 0.836 42 E HN 0.332 nan 8.360 nan 0.000 0.520 43 T N -1.165 113.411 114.554 0.036 0.000 2.824 43 T HA 0.054 4.403 4.350 -0.001 0.000 0.277 43 T C 1.080 175.804 174.700 0.040 0.000 0.975 43 T CA -0.654 61.481 62.100 0.059 0.000 0.966 43 T CB 1.234 70.189 68.868 0.145 0.000 1.054 43 T HN 0.137 nan 8.240 nan 0.000 0.533 44 E N -0.846 119.352 120.200 -0.004 0.000 2.516 44 E HA -0.019 4.330 4.350 -0.001 0.000 0.199 44 E C -0.645 175.847 176.600 -0.179 0.000 1.069 44 E CA 0.162 56.498 56.400 -0.106 0.000 0.876 44 E CB -0.398 29.199 29.700 -0.172 0.000 0.843 44 E HN 0.662 nan 8.360 nan 0.000 0.530 45 Y N 1.002 121.291 120.300 -0.018 0.000 2.403 45 Y HA 0.270 4.818 4.550 -0.002 0.000 0.323 45 Y C 0.614 176.472 175.900 -0.071 0.000 1.226 45 Y CA -1.104 56.965 58.100 -0.052 0.000 1.235 45 Y CB 0.972 39.354 38.460 -0.129 0.000 1.248 45 Y HN -0.098 nan 8.280 nan 0.000 0.489 46 N N 1.162 119.932 118.700 0.117 0.000 2.419 46 N HA 0.337 5.076 4.740 -0.001 0.000 0.264 46 N C -1.539 173.971 175.510 -0.001 0.000 1.031 46 N CA -0.096 52.977 53.050 0.038 0.000 0.951 46 N CB 1.357 39.863 38.487 0.031 0.000 1.101 46 N HN 0.248 nan 8.380 nan 0.000 0.488 47 V N 3.252 123.149 119.914 -0.029 0.000 2.513 47 V HA 0.475 4.594 4.120 -0.001 0.000 0.299 47 V C 0.318 176.387 176.094 -0.042 0.000 1.035 47 V CA -0.727 61.533 62.300 -0.067 0.000 0.889 47 V CB 1.940 33.709 31.823 -0.090 0.000 0.988 47 V HN 0.532 nan 8.190 nan 0.000 0.440 48 R N 2.365 122.841 120.500 -0.041 0.000 2.502 48 R HA 0.356 4.695 4.340 -0.001 0.000 0.300 48 R C -1.634 174.662 176.300 -0.006 0.000 0.984 48 R CA -0.583 55.506 56.100 -0.018 0.000 0.882 48 R CB 1.713 32.010 30.300 -0.005 0.000 1.180 48 R HN 0.788 nan 8.270 nan 0.000 0.444 49 D N 2.474 122.873 120.400 -0.002 0.000 2.428 49 D HA 0.032 4.671 4.640 -0.001 0.000 0.221 49 D C 0.761 177.087 176.300 0.043 0.000 1.123 49 D CA -0.056 53.954 54.000 0.017 0.000 0.869 49 D CB 0.675 41.475 40.800 0.001 0.000 1.032 49 D HN 0.582 nan 8.370 nan 0.000 0.506 50 H N 3.835 122.887 119.070 -0.029 0.000 2.545 50 H HA 0.079 4.634 4.556 -0.002 0.000 0.282 50 H C 0.841 176.150 175.328 -0.033 0.000 1.020 50 H CA 1.385 57.416 56.048 -0.029 0.000 1.243 50 H CB 0.113 29.859 29.762 -0.026 0.000 1.377 50 H HN 0.670 nan 8.280 nan 0.000 0.581 51 G N 0.791 109.666 108.800 0.124 0.000 2.728 51 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.294 51 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.294 51 G C -1.280 173.680 174.900 0.101 0.000 1.342 51 G CA -0.136 45.007 45.100 0.073 0.000 0.866 51 G HN 0.393 nan 8.290 nan 0.000 0.534 52 D N 0.087 120.509 120.400 0.036 0.000 2.210 52 D HA 0.554 5.193 4.640 -0.001 0.000 0.249 52 D C 0.927 177.183 176.300 -0.073 0.000 1.062 52 D CA -0.248 53.751 54.000 -0.001 0.000 0.891 52 D CB 1.265 42.062 40.800 -0.005 0.000 1.186 52 D HN 0.502 nan 8.370 nan 0.000 0.432 53 L N 0.983 122.090 121.223 -0.195 0.000 2.371 53 L HA 0.436 4.775 4.340 -0.001 0.000 0.272 53 L C 0.543 177.021 176.870 -0.652 0.000 1.124 53 L CA -0.732 53.855 54.840 -0.422 0.000 0.816 53 L CB 0.812 42.505 42.059 -0.610 0.000 1.129 53 L HN 0.316 nan 8.230 nan 0.000 0.448 54 A N 3.607 126.129 122.820 -0.496 0.000 2.253 54 A HA 0.620 4.939 4.320 -0.001 0.000 0.316 54 A C -0.851 176.506 177.584 -0.379 0.000 1.327 54 A CA -0.385 51.442 52.037 -0.350 0.000 0.917 54 A CB -0.114 18.796 19.000 -0.151 0.000 1.162 54 A HN 0.443 nan 8.150 nan 0.000 0.535 55 F N 2.627 122.614 119.950 0.061 0.000 2.411 55 F HA 0.384 4.910 4.527 -0.002 0.000 0.355 55 F C 0.690 176.527 175.800 0.062 0.000 1.117 55 F CA -0.787 57.253 58.000 0.066 0.000 1.139 55 F CB 1.405 40.496 39.000 0.152 0.000 1.120 55 F HN 0.431 nan 8.300 nan 0.000 0.493 56 V N 0.467 120.504 119.914 0.204 0.000 2.508 56 V HA 0.198 4.317 4.120 -0.001 0.000 0.281 56 V C 0.129 176.307 176.094 0.139 0.000 1.041 56 V CA -0.744 61.631 62.300 0.124 0.000 1.016 56 V CB 0.594 32.459 31.823 0.069 0.000 0.984 56 V HN 0.569 nan 8.190 nan 0.000 0.478 57 D N 3.454 123.924 120.400 0.117 0.000 2.312 57 D HA 0.257 4.896 4.640 -0.001 0.000 0.252 57 D C -0.261 176.085 176.300 0.077 0.000 1.150 57 D CA -0.025 54.039 54.000 0.108 0.000 0.870 57 D CB 1.930 42.782 40.800 0.088 0.000 1.153 57 D HN 0.515 nan 8.370 nan 0.000 0.457 58 V N 7.154 127.114 119.914 0.077 0.000 2.387 58 V HA 0.130 4.249 4.120 -0.001 0.000 0.260 58 V C -1.577 174.551 176.094 0.056 0.000 1.054 58 V CA -1.144 61.191 62.300 0.059 0.000 0.967 58 V CB 0.608 32.464 31.823 0.055 0.000 1.036 58 V HN 0.443 nan 8.190 nan 0.000 0.481 59 P HA 0.113 nan 4.420 nan 0.000 0.271 59 P C 0.173 177.500 177.300 0.045 0.000 1.218 59 P CA -0.076 63.049 63.100 0.043 0.000 0.780 59 P CB 0.408 32.129 31.700 0.036 0.000 0.901 60 N N 0.329 119.056 118.700 0.045 0.000 2.758 60 N HA -0.166 4.573 4.740 -0.001 0.000 0.248 60 N C -0.458 175.088 175.510 0.059 0.000 1.076 60 N CA 0.722 53.801 53.050 0.048 0.000 0.696 60 N CB -1.794 36.719 38.487 0.043 0.000 0.979 60 N HN 0.482 nan 8.380 nan 0.000 0.550 61 D N 0.248 120.687 120.400 0.065 0.000 2.608 61 D HA 0.129 4.768 4.640 -0.001 0.000 0.224 61 D C -0.505 175.850 176.300 0.092 0.000 1.123 61 D CA 0.125 54.175 54.000 0.083 0.000 1.030 61 D CB -0.320 40.532 40.800 0.087 0.000 1.093 61 D HN 0.231 nan 8.370 nan 0.000 0.497 62 S N 3.485 119.242 115.700 0.094 0.000 2.562 62 S HA 0.198 4.667 4.470 -0.001 0.000 0.281 62 S C -2.032 172.648 174.600 0.133 0.000 1.333 62 S CA -1.092 57.167 58.200 0.098 0.000 1.052 62 S CB 0.751 64.005 63.200 0.090 0.000 0.884 62 S HN 0.420 nan 8.310 nan 0.000 0.506 63 P HA 0.079 nan 4.420 nan 0.000 0.268 63 P C -0.774 176.642 177.300 0.193 0.000 1.205 63 P CA -0.262 62.928 63.100 0.149 0.000 0.771 63 P CB 0.244 32.002 31.700 0.097 0.000 0.858 64 F N 4.155 124.157 119.950 0.085 0.000 2.351 64 F HA 0.153 4.679 4.527 -0.002 0.000 0.362 64 F C 1.327 177.166 175.800 0.064 0.000 1.131 64 F CA 0.282 58.332 58.000 0.084 0.000 1.187 64 F CB -0.218 38.851 39.000 0.115 0.000 1.434 64 F HN 0.548 nan 8.300 nan 0.000 0.553 65 Q N 2.141 121.773 119.800 -0.280 0.000 1.684 65 Q HA -0.353 3.986 4.340 -0.001 0.000 0.314 65 Q C 1.100 177.052 176.000 -0.081 0.000 1.179 65 Q CA 2.270 57.920 55.803 -0.256 0.000 0.952 65 Q CB -1.446 27.044 28.738 -0.413 0.000 2.325 65 Q HN 0.656 nan 8.270 nan 0.000 0.624 66 I N 0.543 121.091 120.570 -0.037 0.000 3.172 66 I HA 0.042 4.211 4.170 -0.001 0.000 0.278 66 I C 0.653 176.812 176.117 0.071 0.000 1.174 66 I CA 0.155 61.463 61.300 0.014 0.000 1.445 66 I CB 0.609 38.612 38.000 0.006 0.000 1.175 66 I HN 0.100 nan 8.210 nan 0.000 0.447 67 V N 3.937 123.926 119.914 0.125 0.000 2.539 67 V HA -0.128 3.991 4.120 -0.001 0.000 0.300 67 V C 0.340 176.545 176.094 0.184 0.000 1.019 67 V CA 0.686 63.094 62.300 0.180 0.000 1.160 67 V CB -0.726 31.266 31.823 0.281 0.000 0.901 67 V HN 0.266 nan 8.190 nan 0.000 0.481 68 K N 4.494 124.986 120.400 0.152 0.000 2.118 68 K HA 0.355 4.674 4.320 -0.001 0.000 0.267 68 K C 0.695 177.394 176.600 0.165 0.000 0.991 68 K CA -0.720 55.649 56.287 0.137 0.000 0.916 68 K CB 0.445 33.003 32.500 0.096 0.000 1.041 68 K HN 0.678 nan 8.250 nan 0.000 0.455 69 N N 1.198 119.988 118.700 0.150 0.000 2.708 69 N HA -0.153 4.587 4.740 -0.001 0.000 0.251 69 N C -1.846 173.794 175.510 0.217 0.000 1.017 69 N CA 0.491 53.638 53.050 0.162 0.000 0.742 69 N CB -0.984 37.589 38.487 0.143 0.000 0.943 69 N HN 0.572 nan 8.380 nan 0.000 0.539 70 P HA -0.205 nan 4.420 nan 0.000 0.214 70 P C 1.329 178.761 177.300 0.219 0.000 1.163 70 P CA 1.437 64.749 63.100 0.353 0.000 0.889 70 P CB 0.084 31.983 31.700 0.331 0.000 0.790 71 R N -0.105 120.469 120.500 0.122 0.000 2.081 71 R HA -0.027 4.312 4.340 -0.001 0.000 0.235 71 R C 2.769 179.064 176.300 -0.009 0.000 1.131 71 R CA 1.634 57.748 56.100 0.022 0.000 0.960 71 R CB -0.912 29.417 30.300 0.049 0.000 0.856 71 R HN 0.206 nan 8.270 nan 0.000 0.436 72 S N 0.350 116.094 115.700 0.073 0.000 2.368 72 S HA -0.095 4.374 4.470 -0.001 0.000 0.225 72 S C 2.097 176.739 174.600 0.069 0.000 1.030 72 S CA 1.199 59.468 58.200 0.115 0.000 0.999 72 S CB -0.089 63.230 63.200 0.198 0.000 0.844 72 S HN 0.074 nan 8.310 nan 0.000 0.459 73 V N 1.444 121.417 119.914 0.098 0.000 2.323 73 V HA -0.064 4.055 4.120 -0.001 0.000 0.244 73 V C 2.641 178.503 176.094 -0.386 0.000 1.041 73 V CA 1.840 64.094 62.300 -0.076 0.000 1.025 73 V CB -1.428 30.547 31.823 0.252 0.000 0.656 73 V HN 0.569 nan 8.190 nan 0.000 0.451 74 G N -0.082 108.325 108.800 -0.655 0.000 2.422 74 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.218 74 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.218 74 G C 1.604 176.296 174.900 -0.346 0.000 1.146 74 G CA 1.263 45.680 45.100 -1.137 0.000 0.769 74 G HN 0.443 nan 8.290 nan 0.000 0.547 75 K N 1.263 121.499 120.400 -0.273 0.000 2.001 75 K HA 0.208 4.527 4.320 -0.001 0.000 0.208 75 K C 2.739 179.195 176.600 -0.240 0.000 1.048 75 K CA 1.525 57.689 56.287 -0.204 0.000 0.932 75 K CB -0.925 31.512 32.500 -0.106 0.000 0.715 75 K HN 0.137 nan 8.250 nan 0.000 0.437 76 A N 1.401 124.040 122.820 -0.303 0.000 1.892 76 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 76 A C 2.074 179.449 177.584 -0.349 0.000 1.188 76 A CA 2.078 53.879 52.037 -0.394 0.000 0.631 76 A CB -0.921 17.342 19.000 -1.228 0.000 0.822 76 A HN 0.479 nan 8.150 nan 0.000 0.447 77 N N -0.526 117.944 118.700 -0.384 0.000 2.149 77 N HA -0.195 4.544 4.740 -0.001 0.000 0.188 77 N C 1.806 177.150 175.510 -0.277 0.000 1.019 77 N CA 1.625 54.590 53.050 -0.142 0.000 0.857 77 N CB -0.282 38.279 38.487 0.124 0.000 0.997 77 N HN 0.804 nan 8.380 nan 0.000 0.426 78 E N 0.943 120.734 120.200 -0.681 0.000 2.106 78 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 78 E C 1.951 178.121 176.600 -0.716 0.000 0.984 78 E CA 0.889 56.368 56.400 -1.535 0.000 0.806 78 E CB 0.012 28.759 29.700 -1.588 0.000 0.750 78 E HN 0.349 nan 8.360 nan 0.000 0.458 79 Q N 0.115 119.693 119.800 -0.371 0.000 2.079 79 Q HA -0.180 4.159 4.340 -0.001 0.000 0.200 79 Q C 2.323 178.263 176.000 -0.101 0.000 0.974 79 Q CA 1.295 56.997 55.803 -0.168 0.000 0.840 79 Q CB -0.070 28.664 28.738 -0.007 0.000 0.898 79 Q HN 0.354 nan 8.270 nan 0.000 0.430 80 L N 0.523 121.720 121.223 -0.043 0.000 2.056 80 L HA -0.043 4.296 4.340 -0.001 0.000 0.207 80 L C 2.182 179.032 176.870 -0.033 0.000 1.078 80 L CA 2.155 57.001 54.840 0.010 0.000 0.749 80 L CB -0.829 41.270 42.059 0.066 0.000 0.901 80 L HN 0.228 nan 8.230 nan 0.000 0.433 81 A N -0.466 122.306 122.820 -0.080 0.000 1.933 81 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 81 A C 2.446 180.000 177.584 -0.051 0.000 1.175 81 A CA 1.727 53.750 52.037 -0.024 0.000 0.628 81 A CB -1.092 17.901 19.000 -0.010 0.000 0.814 81 A HN 0.586 nan 8.150 nan 0.000 0.444 82 A N -0.492 122.253 122.820 -0.124 0.000 1.877 82 A HA -0.004 4.315 4.320 -0.001 0.000 0.216 82 A C 2.227 179.779 177.584 -0.053 0.000 1.186 82 A CA 1.804 53.787 52.037 -0.091 0.000 0.620 82 A CB -0.974 17.953 19.000 -0.122 0.000 0.822 82 A HN 0.400 nan 8.150 nan 0.000 0.443 83 V N -0.346 119.528 119.914 -0.067 0.000 2.343 83 V HA -0.227 3.892 4.120 -0.001 0.000 0.247 83 V C 2.566 178.617 176.094 -0.072 0.000 1.051 83 V CA 2.000 64.249 62.300 -0.086 0.000 1.036 83 V CB -0.819 30.899 31.823 -0.175 0.000 0.654 83 V HN 0.364 nan 8.190 nan 0.000 0.451 84 V N 0.304 120.193 119.914 -0.041 0.000 2.358 84 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 84 V C 2.727 178.832 176.094 0.018 0.000 1.047 84 V CA 1.911 64.208 62.300 -0.004 0.000 1.035 84 V CB -1.133 30.721 31.823 0.051 0.000 0.658 84 V HN 0.553 nan 8.190 nan 0.000 0.452 85 A N -0.184 122.654 122.820 0.030 0.000 1.940 85 A HA -0.279 4.040 4.320 -0.001 0.000 0.219 85 A C 2.171 179.765 177.584 0.016 0.000 1.176 85 A CA 2.177 54.236 52.037 0.037 0.000 0.631 85 A CB -0.498 18.522 19.000 0.033 0.000 0.814 85 A HN 0.553 nan 8.150 nan 0.000 0.446 86 E N -0.121 120.082 120.200 0.006 0.000 2.031 86 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 86 E C 2.290 178.899 176.600 0.015 0.000 0.994 86 E CA 2.376 58.781 56.400 0.009 0.000 0.800 86 E CB -0.513 29.194 29.700 0.012 0.000 0.752 86 E HN 0.700 nan 8.360 nan 0.000 0.447 87 T N -1.551 113.009 114.554 0.011 0.000 2.821 87 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 87 T C 1.811 176.522 174.700 0.019 0.000 1.046 87 T CA 0.932 63.042 62.100 0.017 0.000 1.139 87 T CB -0.234 68.636 68.868 0.004 0.000 0.871 87 T HN 0.013 nan 8.240 nan 0.000 0.454 88 Q N 1.237 121.047 119.800 0.015 0.000 2.135 88 Q HA -0.077 4.262 4.340 -0.001 0.000 0.204 88 Q C 2.297 178.318 176.000 0.035 0.000 0.981 88 Q CA 1.769 57.596 55.803 0.040 0.000 0.856 88 Q CB -0.399 28.372 28.738 0.054 0.000 0.902 88 Q HN 0.692 nan 8.270 nan 0.000 0.425 89 K N 0.738 121.143 120.400 0.008 0.000 2.063 89 K HA -0.109 4.210 4.320 -0.001 0.000 0.208 89 K C 1.303 177.910 176.600 0.012 0.000 1.048 89 K CA 1.286 57.569 56.287 -0.006 0.000 0.928 89 K CB 0.066 32.564 32.500 -0.003 0.000 0.713 89 K HN 0.111 nan 8.250 nan 0.000 0.442 90 N N 0.093 118.807 118.700 0.023 0.000 2.515 90 N HA 0.001 4.740 4.740 -0.001 0.000 0.191 90 N C 0.355 175.889 175.510 0.041 0.000 1.182 90 N CA 1.126 54.193 53.050 0.027 0.000 0.879 90 N CB 0.596 39.099 38.487 0.026 0.000 0.984 90 N HN 0.478 nan 8.380 nan 0.000 0.453 91 G N 1.314 110.149 108.800 0.058 0.000 2.198 91 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.257 91 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.257 91 G C 0.251 175.199 174.900 0.079 0.000 1.042 91 G CA 0.813 45.965 45.100 0.087 0.000 0.791 91 G HN 0.517 nan 8.290 nan 0.000 0.502 92 T N -1.928 112.663 114.554 0.062 0.000 2.945 92 T HA 0.753 5.102 4.350 -0.001 0.000 0.286 92 T C 0.399 175.117 174.700 0.030 0.000 1.025 92 T CA -1.074 61.052 62.100 0.044 0.000 1.039 92 T CB 2.061 70.944 68.868 0.024 0.000 1.068 92 T HN 0.488 nan 8.240 nan 0.000 0.497 93 I N 3.247 123.827 120.570 0.016 0.000 2.352 93 I HA 0.264 4.433 4.170 -0.001 0.000 0.290 93 I C 0.846 176.950 176.117 -0.022 0.000 1.036 93 I CA -0.568 60.735 61.300 0.005 0.000 1.336 93 I CB 1.312 39.344 38.000 0.053 0.000 1.407 93 I HN 0.859 nan 8.210 nan 0.000 0.497 94 S N 6.074 121.747 115.700 -0.045 0.000 2.554 94 S HA 0.637 5.106 4.470 -0.001 0.000 0.278 94 S C -0.511 174.088 174.600 -0.003 0.000 1.242 94 S CA -0.710 57.468 58.200 -0.036 0.000 1.051 94 S CB 1.850 65.019 63.200 -0.052 0.000 0.986 94 S HN 0.327 nan 8.310 nan 0.000 0.502 95 V N 3.390 123.310 119.914 0.010 0.000 2.409 95 V HA 0.341 4.460 4.120 -0.001 0.000 0.290 95 V C -0.594 175.518 176.094 0.029 0.000 1.017 95 V CA -0.731 61.593 62.300 0.040 0.000 0.841 95 V CB 1.553 33.420 31.823 0.073 0.000 1.003 95 V HN 0.861 nan 8.190 nan 0.000 0.426 96 V N 6.611 126.550 119.914 0.042 0.000 2.383 96 V HA 0.412 4.531 4.120 -0.001 0.000 0.275 96 V C 0.042 176.170 176.094 0.057 0.000 1.036 96 V CA -0.402 61.933 62.300 0.059 0.000 0.889 96 V CB 1.463 33.344 31.823 0.096 0.000 0.985 96 V HN 0.620 nan 8.190 nan 0.000 0.459 97 L N 5.130 126.388 121.223 0.059 0.000 2.257 97 L HA 0.572 4.911 4.340 -0.001 0.000 0.290 97 L C 0.985 177.905 176.870 0.083 0.000 1.044 97 L CA -0.164 54.709 54.840 0.055 0.000 0.810 97 L CB 1.034 43.122 42.059 0.047 0.000 1.193 97 L HN 0.740 nan 8.230 nan 0.000 0.425 98 G N 1.962 110.806 108.800 0.074 0.000 2.444 98 G HA2 0.437 4.396 3.960 -0.001 0.000 0.268 98 G HA3 0.437 4.396 3.960 -0.001 0.000 0.268 98 G C 0.654 175.617 174.900 0.106 0.000 1.203 98 G CA 0.065 45.226 45.100 0.103 0.000 0.835 98 G HN 0.764 nan 8.290 nan 0.000 0.543 99 G N 1.169 110.054 108.800 0.142 0.000 2.408 99 G HA2 0.051 4.010 3.960 -0.001 0.000 0.955 99 G HA3 0.051 4.010 3.960 -0.001 0.000 0.955 99 G C 0.411 175.398 174.900 0.145 0.000 1.178 99 G CA 0.681 45.869 45.100 0.147 0.000 1.504 99 G HN 1.055 nan 8.290 nan 0.000 0.848 100 D N -3.395 117.111 120.400 0.177 0.000 2.360 100 D HA 0.083 4.722 4.640 -0.001 0.000 0.242 100 D C 1.073 177.554 176.300 0.303 0.000 1.184 100 D CA -0.118 54.011 54.000 0.215 0.000 0.930 100 D CB 0.365 41.277 40.800 0.188 0.000 1.161 100 D HN 0.533 nan 8.370 nan 0.000 0.447 101 H N -0.870 118.343 119.070 0.239 0.000 2.560 101 H HA -0.099 4.456 4.556 -0.001 0.000 0.283 101 H C 1.530 177.008 175.328 0.250 0.000 1.028 101 H CA 0.575 56.757 56.048 0.223 0.000 1.221 101 H CB 0.356 30.263 29.762 0.243 0.000 1.363 101 H HN 0.514 nan 8.280 nan 0.000 0.594 102 S N -0.251 115.671 115.700 0.370 0.000 2.447 102 S HA -0.130 4.339 4.470 -0.001 0.000 0.233 102 S C 1.864 176.569 174.600 0.175 0.000 1.006 102 S CA 0.534 58.881 58.200 0.245 0.000 0.957 102 S CB -0.073 63.276 63.200 0.249 0.000 0.773 102 S HN 0.321 nan 8.310 nan 0.000 0.507 103 M N 1.597 121.307 119.600 0.183 0.000 2.700 103 M HA 0.227 4.707 4.480 -0.001 0.000 0.249 103 M C 2.194 178.601 176.300 0.178 0.000 1.082 103 M CA 0.602 55.960 55.300 0.098 0.000 1.077 103 M CB -1.773 30.884 32.600 0.095 0.000 1.477 103 M HN 0.578 nan 8.290 nan 0.000 0.529 104 A N 0.312 123.293 122.820 0.268 0.000 2.014 104 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 104 A C 2.214 179.932 177.584 0.224 0.000 1.163 104 A CA 0.726 52.939 52.037 0.293 0.000 0.652 104 A CB -0.543 18.689 19.000 0.386 0.000 0.808 104 A HN 0.436 nan 8.150 nan 0.000 0.449 105 I N -0.248 120.437 120.570 0.192 0.000 2.099 105 I HA -0.265 3.904 4.170 -0.001 0.000 0.239 105 I C 2.721 178.974 176.117 0.228 0.000 1.066 105 I CA 1.510 62.910 61.300 0.166 0.000 1.324 105 I CB -0.669 37.397 38.000 0.110 0.000 1.037 105 I HN 0.397 nan 8.210 nan 0.000 0.401 106 G N -0.740 108.211 108.800 0.252 0.000 2.403 106 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.216 106 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.216 106 G C 1.764 176.782 174.900 0.198 0.000 1.154 106 G CA 0.926 46.193 45.100 0.279 0.000 0.784 106 G HN 0.390 nan 8.290 nan 0.000 0.538 107 S N 0.267 116.074 115.700 0.179 0.000 2.359 107 S HA -0.067 4.403 4.470 -0.001 0.000 0.224 107 S C 2.389 177.103 174.600 0.190 0.000 1.035 107 S CA 1.203 59.525 58.200 0.204 0.000 1.018 107 S CB -0.276 63.081 63.200 0.262 0.000 0.876 107 S HN 0.352 nan 8.310 nan 0.000 0.448 108 I N 0.819 121.424 120.570 0.059 0.000 2.439 108 I HA -0.076 4.093 4.170 -0.001 0.000 0.251 108 I C 2.570 178.728 176.117 0.069 0.000 1.139 108 I CA 0.745 61.981 61.300 -0.106 0.000 1.438 108 I CB -0.435 37.455 38.000 -0.183 0.000 1.085 108 I HN 0.284 nan 8.210 nan 0.000 0.427 109 S N 1.039 116.826 115.700 0.146 0.000 2.348 109 S HA -0.132 4.337 4.470 -0.001 0.000 0.221 109 S C 2.179 176.898 174.600 0.198 0.000 1.033 109 S CA 1.562 59.878 58.200 0.193 0.000 1.010 109 S CB -0.815 62.589 63.200 0.340 0.000 0.891 109 S HN 0.614 nan 8.310 nan 0.000 0.442 110 G N 0.509 109.428 108.800 0.200 0.000 2.446 110 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.217 110 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.217 110 G C 1.155 176.178 174.900 0.205 0.000 1.168 110 G CA 1.291 46.487 45.100 0.161 0.000 0.771 110 G HN 0.682 nan 8.290 nan 0.000 0.551 111 H N 0.578 119.722 119.070 0.123 0.000 2.352 111 H HA -0.005 4.550 4.556 -0.002 0.000 0.299 111 H C 2.796 178.213 175.328 0.149 0.000 1.097 111 H CA 0.979 57.126 56.048 0.166 0.000 1.311 111 H CB 0.070 29.970 29.762 0.229 0.000 1.377 111 H HN 0.363 nan 8.280 nan 0.000 0.504 112 A N 0.942 123.872 122.820 0.182 0.000 2.015 112 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 112 A C 2.359 179.998 177.584 0.092 0.000 1.163 112 A CA 1.053 53.138 52.037 0.081 0.000 0.646 112 A CB -0.370 18.654 19.000 0.040 0.000 0.806 112 A HN 0.446 nan 8.150 nan 0.000 0.448 113 R N -0.784 119.779 120.500 0.105 0.000 2.105 113 R HA -0.093 4.246 4.340 -0.001 0.000 0.239 113 R C 1.788 178.104 176.300 0.027 0.000 1.135 113 R CA 1.614 57.755 56.100 0.069 0.000 0.967 113 R CB -0.306 30.040 30.300 0.076 0.000 0.861 113 R HN 0.436 nan 8.270 nan 0.000 0.442 114 V N -1.105 118.819 119.914 0.016 0.000 2.685 114 V HA -0.057 4.062 4.120 -0.001 0.000 0.244 114 V C 0.147 176.064 176.094 -0.294 0.000 1.054 114 V CA 1.038 63.252 62.300 -0.144 0.000 1.076 114 V CB -0.160 31.547 31.823 -0.193 0.000 0.725 114 V HN 0.284 nan 8.190 nan 0.000 0.467 115 H N 0.891 120.040 119.070 0.133 0.000 2.530 115 H HA 0.265 4.820 4.556 -0.001 0.000 0.246 115 H C -1.844 173.492 175.328 0.014 0.000 1.346 115 H CA -1.576 54.521 56.048 0.082 0.000 1.424 115 H CB 1.142 30.978 29.762 0.123 0.000 1.445 115 H HN 0.141 nan 8.280 nan 0.000 0.511 116 P HA -0.155 nan 4.420 nan 0.000 0.225 116 P C 0.499 177.819 177.300 0.034 0.000 1.148 116 P CA 1.067 64.195 63.100 0.047 0.000 0.779 116 P CB 0.493 32.214 31.700 0.034 0.000 0.780 117 D N -0.311 120.120 120.400 0.051 0.000 2.358 117 D HA 0.047 4.686 4.640 -0.001 0.000 0.224 117 D C 0.845 177.149 176.300 0.007 0.000 1.123 117 D CA -0.386 53.629 54.000 0.026 0.000 0.833 117 D CB -0.799 40.020 40.800 0.032 0.000 0.946 117 D HN 0.103 nan 8.370 nan 0.000 0.505 118 L N 0.594 121.809 121.223 -0.014 0.000 2.473 118 L HA 0.378 4.718 4.340 -0.001 0.000 0.268 118 L C 0.313 177.166 176.870 -0.029 0.000 1.215 118 L CA -1.582 53.223 54.840 -0.059 0.000 0.823 118 L CB 0.023 41.951 42.059 -0.218 0.000 1.099 118 L HN 0.193 nan 8.230 nan 0.000 0.483 119 C N -0.344 118.959 119.300 0.005 0.000 2.667 119 C HA 0.937 5.396 4.460 -0.001 0.000 0.323 119 C C -0.066 174.981 174.990 0.095 0.000 1.214 119 C CA -0.955 58.089 59.018 0.044 0.000 1.721 119 C CB 1.017 28.794 27.740 0.061 0.000 2.275 119 C HN 0.771 nan 8.230 nan 0.000 0.491 120 V N 2.446 122.426 119.914 0.110 0.000 2.448 120 V HA 0.477 4.596 4.120 -0.001 0.000 0.295 120 V C -0.195 176.000 176.094 0.169 0.000 1.025 120 V CA -0.282 62.123 62.300 0.176 0.000 0.859 120 V CB 1.491 33.422 31.823 0.180 0.000 0.988 120 V HN 0.827 nan 8.190 nan 0.000 0.431 121 I N 4.511 125.197 120.570 0.195 0.000 2.328 121 I HA 0.287 4.456 4.170 -0.001 0.000 0.287 121 I C -0.688 175.537 176.117 0.180 0.000 1.012 121 I CA -0.206 61.187 61.300 0.156 0.000 1.195 121 I CB 1.066 39.139 38.000 0.122 0.000 1.350 121 I HN 0.643 nan 8.210 nan 0.000 0.464 122 W N 8.289 129.559 121.300 -0.050 0.000 2.283 122 W HA 0.451 5.110 4.660 -0.001 0.000 0.317 122 W C -1.370 175.153 176.519 0.007 0.000 1.042 122 W CA -0.507 56.831 57.345 -0.011 0.000 1.348 122 W CB 1.432 30.807 29.460 -0.141 0.000 1.216 122 W HN 0.095 nan 8.180 nan 0.000 0.404 123 V N 7.106 126.900 119.914 -0.201 0.000 2.364 123 V HA 0.284 4.403 4.120 -0.001 0.000 0.272 123 V C -0.094 175.845 176.094 -0.259 0.000 1.036 123 V CA 0.123 62.211 62.300 -0.353 0.000 0.880 123 V CB 1.089 32.272 31.823 -1.067 0.000 0.991 123 V HN 0.453 nan 8.190 nan 0.000 0.460 124 D N 3.074 123.515 120.400 0.069 0.000 2.694 124 D HA 0.516 5.155 4.640 -0.001 0.000 0.260 124 D C 0.318 176.692 176.300 0.123 0.000 1.250 124 D CA 0.028 54.141 54.000 0.190 0.000 0.763 124 D CB 2.436 43.567 40.800 0.551 0.000 1.311 124 D HN 0.389 nan 8.370 nan 0.000 0.420 125 A N 0.611 123.424 122.820 -0.012 0.000 2.195 125 A HA 0.189 4.508 4.320 -0.001 0.000 0.210 125 A C 0.184 177.528 177.584 -0.400 0.000 1.165 125 A CA 0.884 52.771 52.037 -0.249 0.000 0.806 125 A CB -0.297 18.458 19.000 -0.409 0.000 0.847 125 A HN 0.524 nan 8.150 nan 0.000 0.482 126 H N -2.304 116.843 119.070 0.128 0.000 2.710 126 H HA 0.465 5.020 4.556 -0.001 0.000 0.361 126 H C 1.342 176.682 175.328 0.019 0.000 1.175 126 H CA 0.034 56.114 56.048 0.053 0.000 1.206 126 H CB 1.240 31.046 29.762 0.073 0.000 1.750 126 H HN 0.116 nan 8.280 nan 0.000 0.553 127 T N -1.536 112.967 114.554 -0.086 0.000 2.866 127 T HA 0.012 4.361 4.350 -0.001 0.000 0.250 127 T C 0.116 174.692 174.700 -0.207 0.000 1.033 127 T CA 0.398 62.214 62.100 -0.474 0.000 1.145 127 T CB -0.185 68.321 68.868 -0.604 0.000 0.866 127 T HN 0.798 nan 8.240 nan 0.000 0.434 128 E N 0.419 120.545 120.200 -0.123 0.000 2.264 128 E HA -0.144 4.205 4.350 -0.001 0.000 0.223 128 E C 0.016 176.497 176.600 -0.198 0.000 1.220 128 E CA 0.431 56.761 56.400 -0.117 0.000 0.692 128 E CB -1.903 27.809 29.700 0.020 0.000 1.203 128 E HN 0.669 nan 8.360 nan 0.000 0.384 129 I N -0.448 120.007 120.570 -0.192 0.000 4.327 129 I HA 0.053 4.222 4.170 -0.001 0.000 0.331 129 I C 0.354 176.355 176.117 -0.193 0.000 1.348 129 I CA -0.271 60.913 61.300 -0.193 0.000 1.152 129 I CB 0.420 38.313 38.000 -0.179 0.000 1.151 129 I HN 0.111 nan 8.210 nan 0.000 0.410 130 N N 2.998 121.597 118.700 -0.168 0.000 2.138 130 N HA -0.073 4.666 4.740 -0.001 0.000 0.271 130 N C 0.144 175.499 175.510 -0.259 0.000 1.272 130 N CA 1.030 53.980 53.050 -0.167 0.000 0.819 130 N CB 0.460 38.872 38.487 -0.126 0.000 1.052 130 N HN 0.347 nan 8.380 nan 0.000 0.479 131 T N 0.066 114.435 114.554 -0.309 0.000 2.902 131 T HA 0.347 4.696 4.350 -0.001 0.000 0.280 131 T C -1.756 172.705 174.700 -0.399 0.000 0.992 131 T CA -1.802 59.959 62.100 -0.565 0.000 1.015 131 T CB 1.728 70.283 68.868 -0.520 0.000 1.044 131 T HN 0.131 nan 8.240 nan 0.000 0.520 132 P HA -0.008 nan 4.420 nan 0.000 0.220 132 P C 1.221 178.484 177.300 -0.062 0.000 1.144 132 P CA 0.919 63.929 63.100 -0.151 0.000 0.800 132 P CB -0.055 31.634 31.700 -0.020 0.000 0.772 133 L N -1.961 119.211 121.223 -0.084 0.000 2.354 133 L HA 0.015 4.354 4.340 -0.001 0.000 0.212 133 L C 2.112 178.948 176.870 -0.058 0.000 1.091 133 L CA 1.629 56.444 54.840 -0.043 0.000 0.828 133 L CB -1.017 41.035 42.059 -0.012 0.000 0.973 133 L HN 0.094 nan 8.230 nan 0.000 0.461 134 T N -4.445 110.059 114.554 -0.084 0.000 3.044 134 T HA 0.031 4.380 4.350 -0.001 0.000 0.250 134 T C 0.947 175.609 174.700 -0.062 0.000 1.081 134 T CA -0.026 62.032 62.100 -0.071 0.000 1.040 134 T CB -0.591 68.233 68.868 -0.074 0.000 0.962 134 T HN 0.197 nan 8.240 nan 0.000 0.506 135 T N 1.458 115.974 114.554 -0.064 0.000 2.940 135 T HA 0.254 4.603 4.350 -0.001 0.000 0.309 135 T C 1.016 175.701 174.700 -0.025 0.000 1.056 135 T CA -0.379 61.696 62.100 -0.042 0.000 1.137 135 T CB 1.167 70.019 68.868 -0.026 0.000 0.976 135 T HN 0.125 nan 8.240 nan 0.000 0.547 136 S N 1.099 116.789 115.700 -0.016 0.000 2.486 136 S HA 0.147 4.616 4.470 -0.001 0.000 0.220 136 S C 1.084 175.687 174.600 0.004 0.000 1.011 136 S CA -0.068 58.127 58.200 -0.008 0.000 0.921 136 S CB 0.036 63.233 63.200 -0.006 0.000 0.785 136 S HN 0.959 nan 8.310 nan 0.000 0.517 137 S N -0.163 115.546 115.700 0.015 0.000 2.568 137 S HA 0.676 5.145 4.470 -0.001 0.000 0.293 137 S C 0.636 175.262 174.600 0.043 0.000 1.089 137 S CA -0.504 57.717 58.200 0.033 0.000 0.945 137 S CB 1.607 64.838 63.200 0.052 0.000 1.077 137 S HN 0.133 nan 8.310 nan 0.000 0.485 138 G N 0.872 109.705 108.800 0.056 0.000 3.124 138 G HA2 0.090 4.049 3.960 -0.001 0.000 0.212 138 G HA3 0.090 4.049 3.960 -0.001 0.000 0.212 138 G C 0.005 174.968 174.900 0.105 0.000 1.181 138 G CA -0.516 44.628 45.100 0.075 0.000 0.803 138 G HN 0.671 nan 8.290 nan 0.000 0.529 139 N N 0.854 119.626 118.700 0.120 0.000 2.440 139 N HA 0.070 4.809 4.740 -0.001 0.000 0.265 139 N C 1.176 176.820 175.510 0.223 0.000 1.239 139 N CA -0.013 53.154 53.050 0.195 0.000 0.909 139 N CB 1.758 40.411 38.487 0.277 0.000 1.066 139 N HN 0.056 nan 8.380 nan 0.000 0.474 140 L N 1.963 123.325 121.223 0.232 0.000 2.395 140 L HA -0.099 4.240 4.340 -0.001 0.000 0.218 140 L C 2.183 179.183 176.870 0.217 0.000 1.130 140 L CA 0.544 55.497 54.840 0.188 0.000 0.826 140 L CB -0.319 41.841 42.059 0.168 0.000 0.941 140 L HN 0.644 nan 8.230 nan 0.000 0.451 141 H N -1.150 117.989 119.070 0.114 0.000 2.545 141 H HA 0.001 4.556 4.556 -0.002 0.000 0.282 141 H C 1.510 176.908 175.328 0.117 0.000 1.020 141 H CA 0.975 57.111 56.048 0.146 0.000 1.243 141 H CB -0.284 29.570 29.762 0.152 0.000 1.377 141 H HN 0.198 nan 8.280 nan 0.000 0.581 142 G N -0.011 108.586 108.800 -0.339 0.000 3.434 142 G HA2 0.111 4.070 3.960 -0.001 0.000 0.258 142 G HA3 0.111 4.070 3.960 -0.001 0.000 0.258 142 G C 0.800 175.621 174.900 -0.133 0.000 1.128 142 G CA -0.306 44.587 45.100 -0.345 0.000 0.792 142 G HN 0.460 nan 8.290 nan 0.000 0.539 143 Q N -0.764 119.013 119.800 -0.038 0.000 2.140 143 Q HA 0.088 4.427 4.340 -0.001 0.000 0.227 143 Q C -1.328 174.731 176.000 0.099 0.000 0.798 143 Q CA -0.795 55.011 55.803 0.003 0.000 0.987 143 Q CB 0.934 29.718 28.738 0.078 0.000 1.161 143 Q HN 0.169 nan 8.270 nan 0.000 0.480 144 P HA -0.253 nan 4.420 nan 0.000 0.216 144 P C 1.439 178.779 177.300 0.066 0.000 1.167 144 P CA 1.542 64.700 63.100 0.098 0.000 0.933 144 P CB 0.068 31.850 31.700 0.137 0.000 0.793 145 V N -0.640 119.185 119.914 -0.148 0.000 2.688 145 V HA -0.257 3.862 4.120 -0.001 0.000 0.256 145 V C 2.369 178.397 176.094 -0.110 0.000 1.084 145 V CA 1.986 64.154 62.300 -0.220 0.000 1.103 145 V CB -1.816 29.748 31.823 -0.432 0.000 0.688 145 V HN 0.136 nan 8.190 nan 0.000 0.480 146 A N -0.283 122.467 122.820 -0.116 0.000 1.930 146 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 146 A C 1.937 179.429 177.584 -0.153 0.000 1.175 146 A CA 1.593 53.493 52.037 -0.228 0.000 0.627 146 A CB -0.624 18.067 19.000 -0.516 0.000 0.815 146 A HN 0.496 nan 8.150 nan 0.000 0.443 147 F N -0.364 119.527 119.950 -0.098 0.000 2.558 147 F HA 0.091 4.618 4.527 -0.001 0.000 0.298 147 F C 1.778 177.565 175.800 -0.021 0.000 1.119 147 F CA 0.751 58.747 58.000 -0.006 0.000 1.451 147 F CB -0.123 38.813 39.000 -0.108 0.000 1.091 147 F HN 0.088 nan 8.300 nan 0.000 0.563 148 L N -0.930 120.368 121.223 0.125 0.000 2.463 148 L HA 0.119 4.458 4.340 -0.001 0.000 0.219 148 L C 0.593 177.471 176.870 0.012 0.000 1.088 148 L CA 0.052 54.925 54.840 0.055 0.000 0.849 148 L CB -0.074 42.007 42.059 0.037 0.000 1.012 148 L HN -0.063 nan 8.230 nan 0.000 0.468 149 L N 0.750 121.971 121.223 -0.003 0.000 2.367 149 L HA 0.061 4.400 4.340 -0.001 0.000 0.275 149 L C 1.317 178.179 176.870 -0.015 0.000 1.129 149 L CA 0.105 54.934 54.840 -0.019 0.000 0.839 149 L CB 1.203 43.241 42.059 -0.034 0.000 1.133 149 L HN 0.095 nan 8.230 nan 0.000 0.453 150 K N 1.756 122.144 120.400 -0.021 0.000 2.057 150 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 150 K C 1.389 177.969 176.600 -0.033 0.000 1.050 150 K CA 1.372 57.643 56.287 -0.027 0.000 0.935 150 K CB 0.166 32.651 32.500 -0.024 0.000 0.715 150 K HN 0.529 nan 8.250 nan 0.000 0.439 151 E N 0.370 120.553 120.200 -0.029 0.000 2.401 151 E HA -0.124 4.225 4.350 -0.001 0.000 0.199 151 E C 0.705 177.290 176.600 -0.026 0.000 1.023 151 E CA 0.589 56.971 56.400 -0.031 0.000 0.859 151 E CB 0.135 29.815 29.700 -0.033 0.000 0.780 151 E HN 0.038 nan 8.360 nan 0.000 0.523 152 L N -0.029 121.186 121.223 -0.014 0.000 2.728 152 L HA 0.177 4.516 4.340 -0.001 0.000 0.238 152 L C 0.166 177.027 176.870 -0.014 0.000 1.143 152 L CA -0.045 54.811 54.840 0.027 0.000 0.937 152 L CB 0.013 42.114 42.059 0.070 0.000 1.225 152 L HN -0.190 nan 8.230 nan 0.000 0.507 153 K N 0.228 120.576 120.400 -0.087 0.000 2.416 153 K HA 0.395 4.714 4.320 -0.001 0.000 0.283 153 K C 1.311 177.777 176.600 -0.224 0.000 1.037 153 K CA 0.990 57.164 56.287 -0.188 0.000 0.995 153 K CB 0.086 32.511 32.500 -0.126 0.000 0.938 153 K HN 0.231 nan 8.250 nan 0.000 0.475 154 G N 3.871 112.442 108.800 -0.382 0.000 2.155 154 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.257 154 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.257 154 G C 0.552 175.325 174.900 -0.212 0.000 0.983 154 G CA 0.416 45.337 45.100 -0.297 0.000 0.676 154 G HN 0.612 nan 8.290 nan 0.000 0.528 155 K N -0.605 119.686 120.400 -0.182 0.000 2.404 155 K HA 0.336 4.655 4.320 -0.001 0.000 0.194 155 K C 0.491 177.155 176.600 0.106 0.000 1.023 155 K CA 0.683 56.969 56.287 -0.003 0.000 1.094 155 K CB -0.046 32.497 32.500 0.072 0.000 0.841 155 K HN 0.804 nan 8.250 nan 0.000 0.523 156 F N -0.572 119.320 119.950 -0.097 0.000 2.654 156 F HA 0.534 5.061 4.527 -0.001 0.000 0.308 156 F C -2.937 172.829 175.800 -0.055 0.000 1.108 156 F CA -3.009 54.939 58.000 -0.087 0.000 0.957 156 F CB 0.259 39.167 39.000 -0.154 0.000 1.309 156 F HN -0.269 nan 8.300 nan 0.000 0.446 157 P HA 0.081 nan 4.420 nan 0.000 0.267 157 P C -0.782 176.561 177.300 0.072 0.000 1.200 157 P CA 0.027 63.224 63.100 0.160 0.000 0.772 157 P CB 0.658 32.589 31.700 0.386 0.000 0.855 158 D N 0.780 121.156 120.400 -0.040 0.000 2.424 158 D HA 0.128 4.767 4.640 -0.001 0.000 0.244 158 D C 0.048 176.193 176.300 -0.258 0.000 1.134 158 D CA 0.184 54.116 54.000 -0.114 0.000 0.881 158 D CB 0.861 41.608 40.800 -0.089 0.000 1.191 158 D HN 0.007 nan 8.370 nan 0.000 0.445 159 V N 3.926 123.721 119.914 -0.198 0.000 2.472 159 V HA 0.234 4.353 4.120 -0.001 0.000 0.290 159 V C -2.114 173.920 176.094 -0.100 0.000 1.037 159 V CA -1.888 60.154 62.300 -0.430 0.000 0.908 159 V CB 1.604 33.378 31.823 -0.082 0.000 0.985 159 V HN 0.367 nan 8.190 nan 0.000 0.454 160 P HA 0.196 nan 4.420 nan 0.000 0.258 160 P C 0.889 178.249 177.300 0.099 0.000 1.187 160 P CA 1.543 64.635 63.100 -0.013 0.000 0.767 160 P CB 0.266 31.971 31.700 0.007 0.000 0.770 161 G N 2.210 111.037 108.800 0.046 0.000 2.195 161 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.224 161 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.224 161 G C 0.375 175.144 174.900 -0.218 0.000 0.990 161 G CA -0.463 44.588 45.100 -0.082 0.000 0.639 161 G HN 0.438 nan 8.290 nan 0.000 0.514 162 F N 2.095 122.036 119.950 -0.016 0.000 2.668 162 F HA 0.296 4.822 4.527 -0.002 0.000 0.301 162 F C 2.058 177.673 175.800 -0.308 0.000 1.106 162 F CA 0.610 58.468 58.000 -0.237 0.000 1.289 162 F CB 0.756 39.681 39.000 -0.124 0.000 1.006 162 F HN 0.173 nan 8.300 nan 0.000 0.535 163 S N 0.013 115.717 115.700 0.005 0.000 2.447 163 S HA -0.169 4.301 4.470 -0.001 0.000 0.233 163 S C 1.778 176.377 174.600 -0.001 0.000 1.006 163 S CA 0.578 58.782 58.200 0.006 0.000 0.957 163 S CB -0.712 62.520 63.200 0.054 0.000 0.773 163 S HN 0.722 nan 8.310 nan 0.000 0.507 164 W N 1.941 123.264 121.300 0.039 0.000 2.584 164 W HA 0.299 4.958 4.660 -0.002 0.000 0.264 164 W C -0.301 176.248 176.519 0.050 0.000 1.264 164 W CA -0.385 56.974 57.345 0.024 0.000 1.306 164 W CB -0.905 28.549 29.460 -0.011 0.000 1.110 164 W HN -0.049 nan 8.180 nan 0.000 0.606 165 V N 3.325 122.759 119.914 -0.801 0.000 2.572 165 V HA 0.100 4.219 4.120 -0.001 0.000 0.291 165 V C 0.285 176.257 176.094 -0.203 0.000 1.039 165 V CA 0.782 62.658 62.300 -0.706 0.000 1.055 165 V CB 0.894 32.279 31.823 -0.730 0.000 0.969 165 V HN -0.020 nan 8.190 nan 0.000 0.482 166 T N 7.112 121.620 114.554 -0.077 0.000 2.833 166 T HA 0.336 4.685 4.350 -0.001 0.000 0.297 166 T C -2.523 172.171 174.700 -0.010 0.000 1.015 166 T CA -1.171 60.917 62.100 -0.019 0.000 0.963 166 T CB 1.435 70.320 68.868 0.029 0.000 0.955 166 T HN 0.432 nan 8.240 nan 0.000 0.449 167 P HA 0.009 nan 4.420 nan 0.000 0.253 167 P C 0.807 178.106 177.300 -0.001 0.000 1.170 167 P CA -0.041 63.054 63.100 -0.009 0.000 0.806 167 P CB -0.184 31.501 31.700 -0.025 0.000 0.775 168 C N 3.892 123.197 119.300 0.008 0.000 2.611 168 C HA 0.280 4.739 4.460 -0.001 0.000 0.282 168 C C 1.116 176.105 174.990 -0.001 0.000 1.321 168 C CA -0.252 58.772 59.018 0.010 0.000 1.747 168 C CB -0.774 26.980 27.740 0.023 0.000 2.124 168 C HN 0.471 nan 8.230 nan 0.000 0.531 169 I N 1.636 122.202 120.570 -0.007 0.000 2.846 169 I HA 0.685 4.854 4.170 -0.001 0.000 0.307 169 I C -0.249 175.858 176.117 -0.017 0.000 1.053 169 I CA -0.398 60.894 61.300 -0.014 0.000 1.050 169 I CB 1.612 39.602 38.000 -0.017 0.000 1.239 169 I HN 0.297 nan 8.210 nan 0.000 0.439 170 S N 3.125 118.815 115.700 -0.016 0.000 2.745 170 S HA 0.707 5.177 4.470 -0.001 0.000 0.292 170 S C 1.142 175.735 174.600 -0.011 0.000 1.133 170 S CA -0.151 58.039 58.200 -0.016 0.000 0.998 170 S CB 1.448 64.639 63.200 -0.016 0.000 1.087 170 S HN 1.091 nan 8.310 nan 0.000 0.551 171 A N 0.584 123.400 122.820 -0.007 0.000 2.076 171 A HA -0.045 4.274 4.320 -0.001 0.000 0.220 171 A C 1.829 179.445 177.584 0.055 0.000 1.160 171 A CA 1.165 53.208 52.037 0.010 0.000 0.653 171 A CB -0.629 18.372 19.000 0.003 0.000 0.801 171 A HN 0.634 nan 8.150 nan 0.000 0.455 172 K N 0.324 120.748 120.400 0.040 0.000 2.418 172 K HA 0.009 4.328 4.320 -0.001 0.000 0.195 172 K C 0.148 176.764 176.600 0.026 0.000 1.035 172 K CA 0.634 56.949 56.287 0.047 0.000 1.003 172 K CB -0.045 32.434 32.500 -0.036 0.000 0.793 172 K HN 0.509 nan 8.250 nan 0.000 0.494 173 D N 0.059 120.476 120.400 0.027 0.000 2.363 173 D HA 0.095 4.734 4.640 -0.001 0.000 0.214 173 D C 0.236 176.571 176.300 0.058 0.000 1.093 173 D CA 0.019 54.034 54.000 0.026 0.000 0.837 173 D CB 0.771 41.571 40.800 0.000 0.000 0.948 173 D HN 0.144 nan 8.370 nan 0.000 0.507 174 I N 0.440 121.051 120.570 0.070 0.000 2.608 174 I HA 0.327 4.496 4.170 -0.001 0.000 0.295 174 I C -1.566 174.560 176.117 0.015 0.000 1.049 174 I CA -0.822 60.476 61.300 -0.002 0.000 1.063 174 I CB 2.421 40.326 38.000 -0.158 0.000 1.248 174 I HN -0.404 nan 8.210 nan 0.000 0.424 175 V N 6.997 126.899 119.914 -0.019 0.000 2.623 175 V HA 0.392 4.511 4.120 -0.001 0.000 0.304 175 V C -1.204 174.904 176.094 0.023 0.000 1.054 175 V CA -0.503 61.811 62.300 0.023 0.000 0.882 175 V CB 1.732 33.633 31.823 0.131 0.000 1.002 175 V HN 0.522 nan 8.190 nan 0.000 0.424 176 Y N 4.715 125.106 120.300 0.151 0.000 2.310 176 Y HA 0.696 5.245 4.550 -0.002 0.000 0.326 176 Y C 0.286 176.322 175.900 0.228 0.000 1.151 176 Y CA -0.676 57.544 58.100 0.200 0.000 1.195 176 Y CB 1.504 40.047 38.460 0.138 0.000 1.210 176 Y HN 0.412 nan 8.280 nan 0.000 0.483 177 I N 1.652 122.447 120.570 0.374 0.000 2.534 177 I HA 0.421 4.591 4.170 -0.001 0.000 0.286 177 I C 0.327 176.539 176.117 0.159 0.000 1.094 177 I CA -0.420 61.030 61.300 0.249 0.000 1.055 177 I CB 1.986 40.059 38.000 0.121 0.000 1.225 177 I HN 0.815 nan 8.210 nan 0.000 0.435 178 G N 5.175 114.064 108.800 0.148 0.000 2.184 178 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.206 178 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.206 178 G C 0.104 175.041 174.900 0.061 0.000 0.995 178 G CA -0.734 44.417 45.100 0.085 0.000 0.651 178 G HN 0.463 nan 8.290 nan 0.000 0.511 179 L N 0.904 122.177 121.223 0.082 0.000 2.628 179 L HA 0.253 4.592 4.340 -0.001 0.000 0.274 179 L C 1.827 178.682 176.870 -0.025 0.000 1.209 179 L CA 1.226 56.063 54.840 -0.005 0.000 0.930 179 L CB 0.304 42.335 42.059 -0.047 0.000 1.183 179 L HN 0.609 nan 8.230 nan 0.000 0.492 180 R N 0.556 121.007 120.500 -0.081 0.000 2.676 180 R HA 0.163 4.502 4.340 -0.001 0.000 0.241 180 R C -0.383 175.867 176.300 -0.084 0.000 0.964 180 R CA -0.433 55.627 56.100 -0.066 0.000 1.054 180 R CB 0.413 30.686 30.300 -0.045 0.000 1.603 180 R HN 0.460 nan 8.270 nan 0.000 0.577 181 D N 1.755 122.082 120.400 -0.122 0.000 2.446 181 D HA 0.343 4.982 4.640 -0.001 0.000 0.251 181 D C -1.276 175.018 176.300 -0.010 0.000 1.137 181 D CA -0.445 53.525 54.000 -0.048 0.000 0.890 181 D CB 1.767 42.562 40.800 -0.008 0.000 1.071 181 D HN 0.042 nan 8.370 nan 0.000 0.528 182 V N 2.809 122.695 119.914 -0.047 0.000 2.680 182 V HA 0.436 4.555 4.120 -0.001 0.000 0.309 182 V C 0.094 176.163 176.094 -0.041 0.000 1.052 182 V CA -1.006 61.259 62.300 -0.058 0.000 0.908 182 V CB 2.133 33.885 31.823 -0.118 0.000 1.001 182 V HN 0.386 nan 8.190 nan 0.000 0.431 183 D N 3.751 124.134 120.400 -0.028 0.000 2.329 183 D HA 0.318 4.957 4.640 -0.001 0.000 0.246 183 D C -1.594 174.705 176.300 -0.001 0.000 1.111 183 D CA -1.718 52.271 54.000 -0.019 0.000 0.941 183 D CB 1.671 42.457 40.800 -0.023 0.000 1.169 183 D HN 0.213 nan 8.370 nan 0.000 0.441 184 P HA -0.118 nan 4.420 nan 0.000 0.215 184 P C 1.353 178.695 177.300 0.071 0.000 1.157 184 P CA 1.565 64.687 63.100 0.036 0.000 0.874 184 P CB 0.193 31.895 31.700 0.003 0.000 0.790 185 G N -0.087 108.727 108.800 0.023 0.000 2.446 185 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.217 185 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.217 185 G C 1.438 176.369 174.900 0.051 0.000 1.168 185 G CA 0.803 45.922 45.100 0.032 0.000 0.771 185 G HN 0.292 nan 8.290 nan 0.000 0.551 186 E N -0.552 119.643 120.200 -0.007 0.000 2.077 186 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 186 E C 2.167 178.726 176.600 -0.068 0.000 0.989 186 E CA 0.840 57.201 56.400 -0.065 0.000 0.800 186 E CB -0.371 29.265 29.700 -0.107 0.000 0.746 186 E HN 0.602 nan 8.360 nan 0.000 0.452 187 H N -0.253 118.748 119.070 -0.115 0.000 2.387 187 H HA -0.206 4.349 4.556 -0.002 0.000 0.299 187 H C 2.098 177.373 175.328 -0.088 0.000 1.099 187 H CA 1.702 57.664 56.048 -0.143 0.000 1.315 187 H CB -0.048 29.650 29.762 -0.106 0.000 1.380 187 H HN 0.230 nan 8.280 nan 0.000 0.513 188 Y N 1.331 121.530 120.300 -0.167 0.000 2.145 188 Y HA -0.210 4.339 4.550 -0.001 0.000 0.286 188 Y C 2.572 178.358 175.900 -0.191 0.000 1.145 188 Y CA 1.789 59.780 58.100 -0.181 0.000 1.148 188 Y CB -0.607 37.801 38.460 -0.087 0.000 0.981 188 Y HN 0.134 nan 8.280 nan 0.000 0.507 189 I N 0.723 121.186 120.570 -0.178 0.000 2.127 189 I HA -0.340 3.829 4.170 -0.001 0.000 0.241 189 I C 2.483 178.437 176.117 -0.273 0.000 1.075 189 I CA 2.140 63.303 61.300 -0.227 0.000 1.334 189 I CB -0.671 37.264 38.000 -0.108 0.000 1.040 189 I HN 0.387 nan 8.210 nan 0.000 0.405 190 I N -1.400 119.006 120.570 -0.274 0.000 2.493 190 I HA -0.177 3.992 4.170 -0.001 0.000 0.254 190 I C 2.265 178.227 176.117 -0.258 0.000 1.160 190 I CA 1.322 62.472 61.300 -0.250 0.000 1.445 190 I CB -0.503 37.299 38.000 -0.330 0.000 1.086 190 I HN 0.100 nan 8.210 nan 0.000 0.433 191 K N 1.332 121.503 120.400 -0.382 0.000 2.076 191 K HA 0.027 4.346 4.320 -0.001 0.000 0.204 191 K C 2.164 178.590 176.600 -0.289 0.000 1.051 191 K CA 1.601 57.691 56.287 -0.329 0.000 0.949 191 K CB -0.709 31.524 32.500 -0.444 0.000 0.726 191 K HN 0.339 nan 8.250 nan 0.000 0.443 192 T N 1.991 116.295 114.554 -0.417 0.000 2.777 192 T HA -0.074 4.275 4.350 -0.001 0.000 0.266 192 T C 1.632 176.199 174.700 -0.222 0.000 1.040 192 T CA 0.926 62.795 62.100 -0.384 0.000 1.141 192 T CB -0.056 68.447 68.868 -0.609 0.000 0.868 192 T HN -0.047 nan 8.240 nan 0.000 0.444 193 L N 0.479 121.587 121.223 -0.191 0.000 2.554 193 L HA 0.340 4.679 4.340 -0.001 0.000 0.226 193 L C 1.756 178.588 176.870 -0.064 0.000 1.137 193 L CA 0.505 55.280 54.840 -0.109 0.000 0.863 193 L CB -0.995 41.009 42.059 -0.091 0.000 0.985 193 L HN 0.450 nan 8.230 nan 0.000 0.451 194 G N 0.503 109.260 108.800 -0.072 0.000 2.295 194 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.287 194 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.287 194 G C 0.327 175.236 174.900 0.014 0.000 1.055 194 G CA 0.075 45.159 45.100 -0.027 0.000 0.922 194 G HN 0.314 nan 8.290 nan 0.000 0.503 195 I N -0.152 120.434 120.570 0.027 0.000 2.496 195 I HA 0.235 4.404 4.170 -0.001 0.000 0.285 195 I C 0.848 177.024 176.117 0.099 0.000 1.080 195 I CA -0.562 60.784 61.300 0.076 0.000 1.404 195 I CB 0.995 39.059 38.000 0.107 0.000 1.403 195 I HN 0.096 nan 8.210 nan 0.000 0.539 196 K N 6.935 127.297 120.400 -0.064 0.000 2.270 196 K HA 0.300 4.619 4.320 -0.001 0.000 0.276 196 K C -1.182 175.345 176.600 -0.122 0.000 1.023 196 K CA 0.157 56.239 56.287 -0.341 0.000 0.955 196 K CB 0.491 32.447 32.500 -0.908 0.000 0.975 196 K HN 0.449 nan 8.250 nan 0.000 0.471 197 Y N 0.383 120.444 120.300 -0.399 0.000 2.624 197 Y HA 0.584 5.133 4.550 -0.002 0.000 0.334 197 Y C -1.627 173.979 175.900 -0.491 0.000 1.155 197 Y CA -1.544 56.420 58.100 -0.227 0.000 1.046 197 Y CB 0.914 39.349 38.460 -0.042 0.000 1.316 197 Y HN 0.311 nan 8.280 nan 0.000 0.457 198 F N 2.219 122.223 119.950 0.090 0.000 2.552 198 F HA 0.535 5.061 4.527 -0.000 0.000 0.369 198 F C 0.330 176.200 175.800 0.116 0.000 1.112 198 F CA -0.741 57.261 58.000 0.004 0.000 1.129 198 F CB 1.499 40.483 39.000 -0.027 0.000 1.360 198 F HN 0.728 nan 8.300 nan 0.000 0.473 199 S N 2.198 118.073 115.700 0.292 0.000 2.634 199 S HA 0.198 4.667 4.470 -0.001 0.000 0.261 199 S C 1.480 176.167 174.600 0.144 0.000 1.271 199 S CA -0.765 57.561 58.200 0.210 0.000 0.985 199 S CB 0.751 64.065 63.200 0.191 0.000 0.968 199 S HN 0.473 nan 8.310 nan 0.000 0.568 200 M N 1.310 120.965 119.600 0.090 0.000 2.267 200 M HA -0.081 4.398 4.480 -0.001 0.000 0.263 200 M C 2.468 178.805 176.300 0.062 0.000 1.063 200 M CA 2.081 57.421 55.300 0.067 0.000 1.090 200 M CB -2.390 30.237 32.600 0.044 0.000 1.392 200 M HN 1.036 nan 8.290 nan 0.000 0.422 201 T N -1.744 112.849 114.554 0.065 0.000 2.951 201 T HA -0.108 4.242 4.350 -0.001 0.000 0.268 201 T C 1.594 176.329 174.700 0.058 0.000 1.073 201 T CA 1.420 63.551 62.100 0.052 0.000 1.134 201 T CB 0.055 68.950 68.868 0.045 0.000 0.884 201 T HN 0.254 nan 8.240 nan 0.000 0.479 202 E N 0.770 121.024 120.200 0.090 0.000 2.107 202 E HA 0.068 4.417 4.350 -0.001 0.000 0.191 202 E C 2.349 178.999 176.600 0.082 0.000 0.982 202 E CA 0.729 57.196 56.400 0.111 0.000 0.809 202 E CB -0.480 29.350 29.700 0.218 0.000 0.756 202 E HN 0.411 nan 8.360 nan 0.000 0.459 203 V N 1.634 121.589 119.914 0.068 0.000 2.407 203 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 203 V C 1.437 177.528 176.094 -0.004 0.000 1.055 203 V CA 1.892 64.195 62.300 0.005 0.000 1.049 203 V CB -0.439 31.391 31.823 0.012 0.000 0.662 203 V HN 0.219 nan 8.190 nan 0.000 0.455 204 D N 0.016 120.425 120.400 0.015 0.000 2.097 204 D HA -0.159 4.480 4.640 -0.001 0.000 0.197 204 D C 2.171 178.472 176.300 0.001 0.000 0.984 204 D CA 1.411 55.415 54.000 0.007 0.000 0.826 204 D CB -0.185 40.624 40.800 0.016 0.000 0.973 204 D HN 0.428 nan 8.370 nan 0.000 0.460 205 K N 0.474 120.880 120.400 0.010 0.000 2.057 205 K HA -0.065 4.254 4.320 -0.001 0.000 0.206 205 K C 2.093 178.690 176.600 -0.004 0.000 1.050 205 K CA 0.808 57.099 56.287 0.007 0.000 0.935 205 K CB 0.023 32.533 32.500 0.017 0.000 0.715 205 K HN 0.115 nan 8.250 nan 0.000 0.439 206 L N -0.540 120.677 121.223 -0.010 0.000 2.253 206 L HA 0.231 4.570 4.340 -0.001 0.000 0.205 206 L C 0.697 177.530 176.870 -0.062 0.000 1.078 206 L CA 0.277 55.098 54.840 -0.032 0.000 0.805 206 L CB 0.106 42.142 42.059 -0.037 0.000 0.963 206 L HN 0.456 nan 8.230 nan 0.000 0.459 207 G N 0.340 109.095 108.800 -0.075 0.000 2.907 207 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.686 207 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.686 207 G C 0.028 174.841 174.900 -0.145 0.000 1.115 207 G CA -0.313 44.725 45.100 -0.103 0.000 0.760 207 G HN -0.012 nan 8.290 nan 0.000 0.620 208 I N 2.406 122.878 120.570 -0.163 0.000 2.315 208 I HA -0.040 4.129 4.170 -0.001 0.000 0.251 208 I C 2.548 178.571 176.117 -0.156 0.000 1.125 208 I CA 3.239 64.443 61.300 -0.160 0.000 1.392 208 I CB -0.543 37.380 38.000 -0.129 0.000 1.065 208 I HN 0.946 nan 8.210 nan 0.000 0.424 209 G N -0.229 108.418 108.800 -0.254 0.000 2.433 209 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.216 209 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.216 209 G C 1.742 176.624 174.900 -0.031 0.000 1.186 209 G CA 1.037 46.053 45.100 -0.139 0.000 0.779 209 G HN 0.327 nan 8.290 nan 0.000 0.543 210 K N 0.319 120.666 120.400 -0.088 0.000 2.155 210 K HA 0.076 4.395 4.320 -0.001 0.000 0.203 210 K C 2.498 178.991 176.600 -0.179 0.000 1.052 210 K CA 0.832 57.069 56.287 -0.083 0.000 0.948 210 K CB -0.634 31.826 32.500 -0.067 0.000 0.728 210 K HN 0.169 nan 8.250 nan 0.000 0.448 211 V N 0.809 120.542 119.914 -0.301 0.000 2.287 211 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 211 V C 2.310 178.040 176.094 -0.607 0.000 1.053 211 V CA 1.799 63.694 62.300 -0.675 0.000 1.027 211 V CB -0.441 30.970 31.823 -0.686 0.000 0.646 211 V HN 0.346 nan 8.190 nan 0.000 0.447 212 M N -0.791 118.595 119.600 -0.356 0.000 2.229 212 M HA -0.136 4.343 4.480 -0.001 0.000 0.264 212 M C 2.097 178.156 176.300 -0.402 0.000 1.063 212 M CA 1.368 56.402 55.300 -0.444 0.000 1.114 212 M CB -1.227 31.225 32.600 -0.247 0.000 1.387 212 M HN 0.466 nan 8.290 nan 0.000 0.420 213 E N 0.358 120.485 120.200 -0.123 0.000 2.051 213 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 213 E C 1.831 178.459 176.600 0.047 0.000 0.991 213 E CA 1.204 57.628 56.400 0.039 0.000 0.799 213 E CB 0.160 29.889 29.700 0.049 0.000 0.748 213 E HN 0.535 nan 8.360 nan 0.000 0.449 214 E N -0.669 119.522 120.200 -0.014 0.000 2.152 214 E HA -0.131 4.218 4.350 -0.001 0.000 0.192 214 E C 2.172 178.874 176.600 0.171 0.000 0.983 214 E CA 1.432 57.894 56.400 0.103 0.000 0.818 214 E CB 0.033 29.838 29.700 0.174 0.000 0.758 214 E HN 0.365 nan 8.360 nan 0.000 0.467 215 T N -1.033 113.542 114.554 0.034 0.000 2.867 215 T HA -0.111 4.238 4.350 -0.001 0.000 0.268 215 T C 1.600 176.410 174.700 0.183 0.000 1.057 215 T CA 0.703 62.877 62.100 0.124 0.000 1.136 215 T CB -0.260 68.586 68.868 -0.038 0.000 0.874 215 T HN -0.035 nan 8.240 nan 0.000 0.466 216 F N 2.756 122.783 119.950 0.129 0.000 2.163 216 F HA 0.129 4.654 4.527 -0.002 0.000 0.297 216 F C 3.063 178.919 175.800 0.093 0.000 1.094 216 F CA 0.517 58.571 58.000 0.090 0.000 1.290 216 F CB -1.055 37.971 39.000 0.044 0.000 1.017 216 F HN 0.378 nan 8.300 nan 0.000 0.483 217 S N -1.051 114.826 115.700 0.295 0.000 2.428 217 S HA -0.232 4.237 4.470 -0.001 0.000 0.230 217 S C 1.962 176.679 174.600 0.195 0.000 1.014 217 S CA 0.797 59.115 58.200 0.197 0.000 0.957 217 S CB -1.243 62.053 63.200 0.160 0.000 0.784 217 S HN 0.464 nan 8.310 nan 0.000 0.499 218 Y N 2.034 122.401 120.300 0.112 0.000 2.206 218 Y HA 0.255 4.804 4.550 -0.002 0.000 0.292 218 Y C 1.874 177.821 175.900 0.078 0.000 1.123 218 Y CA 1.166 59.314 58.100 0.081 0.000 1.142 218 Y CB -0.232 38.275 38.460 0.079 0.000 1.006 218 Y HN 0.192 nan 8.280 nan 0.000 0.518 219 L N -0.550 120.765 121.223 0.153 0.000 2.307 219 L HA 0.005 4.344 4.340 -0.001 0.000 0.211 219 L C 1.320 178.205 176.870 0.025 0.000 1.099 219 L CA 0.587 55.452 54.840 0.041 0.000 0.816 219 L CB -0.025 42.152 42.059 0.195 0.000 0.952 219 L HN 0.234 nan 8.230 nan 0.000 0.455 220 L N -1.617 119.652 121.223 0.076 0.000 2.858 220 L HA 0.287 4.627 4.340 -0.001 0.000 0.251 220 L C 2.250 179.129 176.870 0.015 0.000 1.149 220 L CA 0.065 54.924 54.840 0.033 0.000 0.955 220 L CB -0.056 42.019 42.059 0.027 0.000 1.289 220 L HN 0.097 nan 8.230 nan 0.000 0.542 221 G N 0.867 109.681 108.800 0.023 0.000 2.491 221 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.218 221 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.218 221 G C 1.755 176.651 174.900 -0.007 0.000 1.180 221 G CA 0.765 45.875 45.100 0.017 0.000 0.774 221 G HN 0.239 nan 8.290 nan 0.000 0.562 222 R N -0.528 119.955 120.500 -0.027 0.000 2.052 222 R HA 0.150 4.489 4.340 -0.001 0.000 0.224 222 R C 0.303 176.588 176.300 -0.024 0.000 1.149 222 R CA 0.743 56.826 56.100 -0.028 0.000 0.962 222 R CB 0.032 30.307 30.300 -0.042 0.000 0.856 222 R HN 0.135 nan 8.270 nan 0.000 0.433 223 K N 1.305 121.688 120.400 -0.029 0.000 2.316 223 K HA 0.274 4.593 4.320 -0.001 0.000 0.251 223 K C -0.929 175.657 176.600 -0.023 0.000 0.934 223 K CA -0.885 55.389 56.287 -0.023 0.000 0.802 223 K CB 2.106 34.594 32.500 -0.021 0.000 1.171 223 K HN -0.250 nan 8.250 nan 0.000 0.426 224 K N 3.363 123.749 120.400 -0.024 0.000 2.297 224 K HA 0.239 4.558 4.320 -0.001 0.000 0.286 224 K C 0.365 176.950 176.600 -0.026 0.000 1.053 224 K CA -0.164 56.104 56.287 -0.033 0.000 0.940 224 K CB 0.656 33.131 32.500 -0.043 0.000 1.019 224 K HN 0.638 nan 8.250 nan 0.000 0.475 225 R N 1.928 122.412 120.500 -0.026 0.000 2.774 225 R HA 0.551 4.890 4.340 -0.001 0.000 0.272 225 R C -2.924 173.355 176.300 -0.035 0.000 1.000 225 R CA -2.231 53.856 56.100 -0.023 0.000 0.906 225 R CB 0.302 30.596 30.300 -0.010 0.000 1.227 225 R HN 0.183 nan 8.270 nan 0.000 0.468 226 P HA 0.091 nan 4.420 nan 0.000 0.266 226 P C -0.499 176.798 177.300 -0.006 0.000 1.193 226 P CA 0.247 63.301 63.100 -0.077 0.000 0.770 226 P CB 0.454 32.025 31.700 -0.215 0.000 0.836 227 I N 2.124 122.719 120.570 0.042 0.000 2.412 227 I HA 0.278 4.447 4.170 -0.001 0.000 0.296 227 I C 0.263 176.484 176.117 0.174 0.000 0.987 227 I CA -0.563 60.794 61.300 0.095 0.000 1.180 227 I CB 1.300 39.353 38.000 0.088 0.000 1.340 227 I HN 0.401 nan 8.210 nan 0.000 0.455 228 H N 6.122 125.260 119.070 0.113 0.000 2.685 228 H HA 0.419 4.974 4.556 -0.001 0.000 0.307 228 H C -1.213 174.198 175.328 0.139 0.000 1.017 228 H CA -0.755 55.402 56.048 0.181 0.000 1.237 228 H CB 1.166 31.031 29.762 0.172 0.000 1.409 228 H HN 0.419 nan 8.280 nan 0.000 0.488 229 L N 4.681 125.860 121.223 -0.073 0.000 2.261 229 L HA 0.356 4.695 4.340 -0.001 0.000 0.289 229 L C -0.506 176.350 176.870 -0.025 0.000 1.059 229 L CA 0.189 55.034 54.840 0.008 0.000 0.816 229 L CB 0.949 43.010 42.059 0.004 0.000 1.191 229 L HN 0.534 nan 8.230 nan 0.000 0.431 230 S N 5.479 121.209 115.700 0.050 0.000 2.434 230 S HA 0.427 4.896 4.470 -0.001 0.000 0.318 230 S C -0.810 173.621 174.600 -0.282 0.000 1.062 230 S CA -0.434 57.716 58.200 -0.084 0.000 1.116 230 S CB -0.205 62.872 63.200 -0.206 0.000 0.977 230 S HN 0.447 nan 8.310 nan 0.000 0.480 231 F N 4.558 124.340 119.950 -0.281 0.000 2.361 231 F HA 0.350 4.876 4.527 -0.001 0.000 0.364 231 F C 0.179 175.783 175.800 -0.327 0.000 1.120 231 F CA -1.269 56.581 58.000 -0.251 0.000 1.102 231 F CB 0.827 39.734 39.000 -0.154 0.000 1.183 231 F HN 0.423 nan 8.300 nan 0.000 0.476 232 D N 5.200 125.488 120.400 -0.188 0.000 2.347 232 D HA 0.059 4.698 4.640 -0.001 0.000 0.235 232 D C 1.075 177.503 176.300 0.212 0.000 1.149 232 D CA 0.106 54.057 54.000 -0.081 0.000 0.850 232 D CB 1.666 42.500 40.800 0.056 0.000 1.061 232 D HN 0.447 nan 8.370 nan 0.000 0.487 233 V N 3.814 123.875 119.914 0.244 0.000 2.660 233 V HA -0.285 3.834 4.120 -0.001 0.000 0.257 233 V C 1.502 177.742 176.094 0.243 0.000 1.088 233 V CA 2.354 64.813 62.300 0.266 0.000 1.106 233 V CB -0.433 31.470 31.823 0.134 0.000 0.686 233 V HN 0.664 nan 8.190 nan 0.000 0.481 234 D N -0.642 119.886 120.400 0.213 0.000 2.352 234 D HA 0.027 4.666 4.640 -0.001 0.000 0.232 234 D C 1.838 178.239 176.300 0.167 0.000 1.055 234 D CA 0.904 55.026 54.000 0.204 0.000 0.891 234 D CB -0.428 40.526 40.800 0.257 0.000 0.897 234 D HN 0.354 nan 8.370 nan 0.000 0.529 235 G N -0.027 108.874 108.800 0.168 0.000 2.484 235 G HA2 0.035 3.994 3.960 -0.001 0.000 0.218 235 G HA3 0.035 3.994 3.960 -0.001 0.000 0.218 235 G C 0.712 175.696 174.900 0.140 0.000 1.130 235 G CA 0.012 45.168 45.100 0.093 0.000 0.784 235 G HN 0.273 nan 8.290 nan 0.000 0.543 236 L N 0.131 121.486 121.223 0.220 0.000 2.399 236 L HA 0.313 4.652 4.340 -0.001 0.000 0.265 236 L C -0.042 176.982 176.870 0.256 0.000 1.089 236 L CA -0.911 54.076 54.840 0.245 0.000 0.802 236 L CB 1.159 43.389 42.059 0.285 0.000 1.180 236 L HN 0.016 nan 8.230 nan 0.000 0.454 237 D N 1.020 121.623 120.400 0.337 0.000 2.423 237 D HA 0.033 4.672 4.640 -0.001 0.000 0.238 237 D C -1.710 174.705 176.300 0.192 0.000 1.142 237 D CA -0.853 53.300 54.000 0.255 0.000 0.884 237 D CB 1.201 42.175 40.800 0.290 0.000 1.199 237 D HN 0.213 nan 8.370 nan 0.000 0.438 238 P HA -0.143 nan 4.420 nan 0.000 0.221 238 P C 1.098 178.371 177.300 -0.044 0.000 1.145 238 P CA 0.463 63.588 63.100 0.042 0.000 0.795 238 P CB 0.237 31.953 31.700 0.028 0.000 0.775 239 V N -2.153 117.652 119.914 -0.182 0.000 3.078 239 V HA -0.168 3.951 4.120 -0.001 0.000 0.265 239 V C 1.411 177.160 176.094 -0.574 0.000 1.122 239 V CA 1.721 63.766 62.300 -0.425 0.000 1.141 239 V CB -1.005 30.415 31.823 -0.673 0.000 0.735 239 V HN 0.066 nan 8.190 nan 0.000 0.498 240 F N -0.532 119.453 119.950 0.058 0.000 2.592 240 F HA 0.152 4.677 4.527 -0.002 0.000 0.280 240 F C 1.480 177.324 175.800 0.073 0.000 1.083 240 F CA 0.720 58.762 58.000 0.071 0.000 1.365 240 F CB -0.013 39.071 39.000 0.140 0.000 1.100 240 F HN 0.116 nan 8.300 nan 0.000 0.633 241 T N -1.310 113.385 114.554 0.236 0.000 3.466 241 T HA 0.275 4.625 4.350 -0.001 0.000 0.297 241 T C -2.042 172.723 174.700 0.109 0.000 1.640 241 T CA -1.689 60.510 62.100 0.164 0.000 1.631 241 T CB 0.697 69.676 68.868 0.184 0.000 0.928 241 T HN -0.110 nan 8.240 nan 0.000 0.688 242 P HA 0.040 nan 4.420 nan 0.000 0.219 242 P C 0.897 178.228 177.300 0.051 0.000 1.150 242 P CA 0.486 63.613 63.100 0.045 0.000 0.814 242 P CB -0.065 31.643 31.700 0.014 0.000 0.787 243 A N 0.810 123.662 122.820 0.053 0.000 3.051 243 A HA 0.329 4.648 4.320 -0.001 0.000 0.257 243 A C 0.218 177.838 177.584 0.060 0.000 1.785 243 A CA 0.206 52.272 52.037 0.048 0.000 1.420 243 A CB -1.362 17.662 19.000 0.040 0.000 1.063 243 A HN 0.234 nan 8.150 nan 0.000 0.630 244 T N -2.406 112.191 114.554 0.071 0.000 2.906 244 T HA 0.552 4.901 4.350 -0.001 0.000 0.295 244 T C 1.233 175.981 174.700 0.081 0.000 1.075 244 T CA -0.039 62.113 62.100 0.087 0.000 1.005 244 T CB 1.715 70.657 68.868 0.124 0.000 1.136 244 T HN 0.296 nan 8.240 nan 0.000 0.498 245 G N 0.187 109.036 108.800 0.081 0.000 2.511 245 G HA2 0.158 4.117 3.960 -0.001 0.000 0.217 245 G HA3 0.158 4.117 3.960 -0.001 0.000 0.217 245 G C 0.451 175.407 174.900 0.094 0.000 1.133 245 G CA 0.228 45.365 45.100 0.063 0.000 0.792 245 G HN 0.708 nan 8.290 nan 0.000 0.539 246 T N 2.702 117.345 114.554 0.147 0.000 3.466 246 T HA 0.339 4.688 4.350 -0.001 0.000 0.297 246 T C -2.797 172.047 174.700 0.239 0.000 1.640 246 T CA -0.937 61.277 62.100 0.191 0.000 1.631 246 T CB 1.905 70.885 68.868 0.186 0.000 0.928 246 T HN 0.071 nan 8.240 nan 0.000 0.688 247 P HA 0.353 nan 4.420 nan 0.000 0.276 247 P C -0.747 176.620 177.300 0.111 0.000 1.235 247 P CA -0.251 62.927 63.100 0.130 0.000 0.772 247 P CB 1.275 33.029 31.700 0.090 0.000 0.871 248 V N 4.398 124.365 119.914 0.087 0.000 2.443 248 V HA 0.161 4.280 4.120 -0.001 0.000 0.293 248 V C 0.792 176.910 176.094 0.040 0.000 1.021 248 V CA -1.003 61.327 62.300 0.050 0.000 0.848 248 V CB 1.750 33.573 31.823 0.001 0.000 0.998 248 V HN 0.499 nan 8.190 nan 0.000 0.424 249 V N 1.979 121.913 119.914 0.034 0.000 3.139 249 V HA 0.722 4.841 4.120 -0.001 0.000 0.307 249 V C 1.181 177.296 176.094 0.034 0.000 1.095 249 V CA 0.655 62.974 62.300 0.032 0.000 1.160 249 V CB 0.490 32.325 31.823 0.021 0.000 1.003 249 V HN 1.910 nan 8.190 nan 0.000 0.489 250 G N 1.614 110.442 108.800 0.046 0.000 2.204 250 G HA2 0.027 3.986 3.960 -0.001 0.000 0.244 250 G HA3 0.027 3.986 3.960 -0.001 0.000 0.244 250 G C 0.378 175.316 174.900 0.063 0.000 1.062 250 G CA 0.221 45.352 45.100 0.050 0.000 0.798 250 G HN 1.759 nan 8.290 nan 0.000 0.496 251 G N -1.191 107.665 108.800 0.093 0.000 2.641 251 G HA2 0.694 4.654 3.960 -0.001 0.000 0.239 251 G HA3 0.694 4.654 3.960 -0.001 0.000 0.239 251 G C 0.448 175.423 174.900 0.126 0.000 1.402 251 G CA -1.113 44.047 45.100 0.101 0.000 1.046 251 G HN 0.656 nan 8.290 nan 0.000 0.565 252 L N 1.014 122.309 121.223 0.120 0.000 2.426 252 L HA 0.258 4.597 4.340 -0.001 0.000 0.271 252 L C 1.201 178.127 176.870 0.092 0.000 1.169 252 L CA -0.410 54.486 54.840 0.093 0.000 0.836 252 L CB 1.105 43.211 42.059 0.079 0.000 1.112 252 L HN 0.604 nan 8.230 nan 0.000 0.465 253 S N 1.513 117.215 115.700 0.002 0.000 2.617 253 S HA 0.063 4.532 4.470 -0.001 0.000 0.269 253 S C 0.838 175.156 174.600 -0.470 0.000 1.292 253 S CA -0.524 57.559 58.200 -0.194 0.000 1.010 253 S CB 0.669 63.831 63.200 -0.064 0.000 0.944 253 S HN 0.580 nan 8.310 nan 0.000 0.536 254 Y N 2.095 121.630 120.300 -1.275 0.000 2.193 254 Y HA -0.187 4.361 4.550 -0.003 0.000 0.285 254 Y C 2.472 178.170 175.900 -0.338 0.000 1.166 254 Y CA 1.973 59.584 58.100 -0.815 0.000 1.181 254 Y CB -0.234 37.729 38.460 -0.829 0.000 0.976 254 Y HN 0.726 nan 8.280 nan 0.000 0.520 255 R N 0.088 120.483 120.500 -0.174 0.000 2.073 255 R HA -0.157 4.182 4.340 -0.001 0.000 0.234 255 R C 2.216 178.467 176.300 -0.082 0.000 1.134 255 R CA 1.907 57.949 56.100 -0.096 0.000 0.952 255 R CB -0.299 29.988 30.300 -0.022 0.000 0.850 255 R HN 0.469 nan 8.270 nan 0.000 0.433 256 E N -0.524 119.631 120.200 -0.075 0.000 2.110 256 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 256 E C 2.053 178.671 176.600 0.029 0.000 0.988 256 E CA 1.080 57.476 56.400 -0.006 0.000 0.804 256 E CB -0.158 29.532 29.700 -0.017 0.000 0.745 256 E HN 0.497 nan 8.360 nan 0.000 0.458 257 G N 1.236 110.012 108.800 -0.040 0.000 2.421 257 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 257 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 257 G C 1.564 176.426 174.900 -0.063 0.000 1.171 257 G CA 0.409 45.520 45.100 0.018 0.000 0.775 257 G HN 0.092 nan 8.290 nan 0.000 0.543 258 L N -1.024 120.075 121.223 -0.207 0.000 2.083 258 L HA -0.056 4.283 4.340 -0.001 0.000 0.209 258 L C 2.580 179.408 176.870 -0.070 0.000 1.083 258 L CA 1.010 55.727 54.840 -0.205 0.000 0.752 258 L CB -0.397 41.482 42.059 -0.300 0.000 0.899 258 L HN 0.292 nan 8.230 nan 0.000 0.433 259 Y N 0.764 121.002 120.300 -0.102 0.000 2.181 259 Y HA -0.250 4.298 4.550 -0.003 0.000 0.288 259 Y C 2.351 178.238 175.900 -0.021 0.000 1.146 259 Y CA 1.436 59.504 58.100 -0.053 0.000 1.164 259 Y CB -0.115 38.313 38.460 -0.054 0.000 0.982 259 Y HN 0.017 nan 8.280 nan 0.000 0.515 260 I N -0.472 120.104 120.570 0.010 0.000 2.142 260 I HA -0.366 3.803 4.170 -0.001 0.000 0.240 260 I C 2.392 178.481 176.117 -0.046 0.000 1.078 260 I CA 2.066 63.349 61.300 -0.029 0.000 1.343 260 I CB -0.868 37.167 38.000 0.059 0.000 1.046 260 I HN 0.301 nan 8.210 nan 0.000 0.405 261 T N -1.241 113.298 114.554 -0.025 0.000 2.759 261 T HA -0.208 4.142 4.350 -0.001 0.000 0.269 261 T C 1.610 176.273 174.700 -0.061 0.000 1.042 261 T CA 1.407 63.478 62.100 -0.050 0.000 1.140 261 T CB -0.544 68.255 68.868 -0.114 0.000 0.864 261 T HN 0.429 nan 8.240 nan 0.000 0.455 262 E N 0.714 120.847 120.200 -0.112 0.000 2.106 262 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 262 E C 2.503 179.069 176.600 -0.056 0.000 0.984 262 E CA 0.835 57.183 56.400 -0.087 0.000 0.806 262 E CB -0.020 29.597 29.700 -0.138 0.000 0.750 262 E HN 0.464 nan 8.360 nan 0.000 0.458 263 E N 0.586 120.687 120.200 -0.164 0.000 2.107 263 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 263 E C 2.103 178.773 176.600 0.118 0.000 0.982 263 E CA 0.595 56.968 56.400 -0.046 0.000 0.809 263 E CB -0.017 29.645 29.700 -0.062 0.000 0.756 263 E HN 0.344 nan 8.360 nan 0.000 0.459 264 I N 0.379 121.041 120.570 0.152 0.000 2.394 264 I HA -0.262 3.907 4.170 -0.001 0.000 0.251 264 I C 2.401 178.528 176.117 0.016 0.000 1.136 264 I CA 0.803 62.189 61.300 0.143 0.000 1.425 264 I CB -0.235 37.841 38.000 0.127 0.000 1.079 264 I HN 0.077 nan 8.210 nan 0.000 0.425 265 Y N 2.122 122.371 120.300 -0.084 0.000 2.200 265 Y HA -0.219 4.331 4.550 0.000 0.000 0.290 265 Y C 2.327 178.189 175.900 -0.063 0.000 1.137 265 Y CA 1.553 59.603 58.100 -0.082 0.000 1.163 265 Y CB -0.221 38.194 38.460 -0.074 0.000 0.988 265 Y HN -0.057 nan 8.280 nan 0.000 0.518 266 K N -0.367 119.941 120.400 -0.154 0.000 2.280 266 K HA -0.145 4.174 4.320 -0.001 0.000 0.202 266 K C 2.035 178.457 176.600 -0.297 0.000 1.047 266 K CA 1.678 57.822 56.287 -0.239 0.000 0.942 266 K CB -0.318 32.134 32.500 -0.079 0.000 0.739 266 K HN 0.590 nan 8.250 nan 0.000 0.457 267 T N -2.818 111.545 114.554 -0.319 0.000 2.951 267 T HA -0.012 4.337 4.350 -0.001 0.000 0.268 267 T C 1.635 176.172 174.700 -0.272 0.000 1.073 267 T CA 1.005 62.891 62.100 -0.357 0.000 1.134 267 T CB -0.226 68.363 68.868 -0.464 0.000 0.884 267 T HN 0.356 nan 8.240 nan 0.000 0.479 268 G N 1.169 109.798 108.800 -0.284 0.000 2.184 268 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.264 268 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.264 268 G C 0.577 175.398 174.900 -0.131 0.000 0.975 268 G CA 0.462 45.426 45.100 -0.225 0.000 0.642 268 G HN 0.602 nan 8.290 nan 0.000 0.536 269 L N -0.186 120.958 121.223 -0.132 0.000 2.667 269 L HA 0.437 4.777 4.340 -0.001 0.000 0.232 269 L C 1.125 177.969 176.870 -0.044 0.000 1.138 269 L CA -0.618 54.171 54.840 -0.084 0.000 0.921 269 L CB 0.329 42.330 42.059 -0.097 0.000 1.180 269 L HN 0.248 nan 8.230 nan 0.000 0.487 270 L N -0.461 120.738 121.223 -0.039 0.000 2.534 270 L HA -0.000 4.339 4.340 -0.001 0.000 0.271 270 L C 1.093 177.972 176.870 0.015 0.000 1.178 270 L CA 0.880 55.708 54.840 -0.020 0.000 0.907 270 L CB 1.157 43.171 42.059 -0.074 0.000 1.164 270 L HN -0.025 nan 8.230 nan 0.000 0.482 271 S N 2.535 118.266 115.700 0.051 0.000 2.599 271 S HA 0.478 4.947 4.470 -0.001 0.000 0.236 271 S C 0.452 175.036 174.600 -0.026 0.000 1.077 271 S CA 0.325 58.562 58.200 0.061 0.000 0.906 271 S CB 0.106 63.411 63.200 0.174 0.000 0.804 271 S HN 0.852 nan 8.310 nan 0.000 0.497 272 G N 1.045 109.863 108.800 0.030 0.000 2.620 272 G HA2 0.651 4.610 3.960 -0.001 0.000 0.301 272 G HA3 0.651 4.610 3.960 -0.001 0.000 0.301 272 G C -2.007 172.669 174.900 -0.373 0.000 1.347 272 G CA -0.410 44.585 45.100 -0.175 0.000 0.971 272 G HN 0.325 nan 8.290 nan 0.000 0.488 273 L N 1.223 122.279 121.223 -0.279 0.000 2.422 273 L HA 0.583 4.922 4.340 -0.001 0.000 0.264 273 L C -1.578 175.227 176.870 -0.108 0.000 0.984 273 L CA -0.881 53.828 54.840 -0.218 0.000 0.819 273 L CB 2.608 44.607 42.059 -0.099 0.000 1.330 273 L HN 0.433 nan 8.230 nan 0.000 0.410 274 D N 5.330 125.693 120.400 -0.062 0.000 2.629 274 D HA 0.406 5.045 4.640 -0.001 0.000 0.250 274 D C -0.521 175.772 176.300 -0.011 0.000 1.126 274 D CA -0.231 53.775 54.000 0.010 0.000 0.852 274 D CB 2.892 43.731 40.800 0.064 0.000 1.335 274 D HN 0.209 nan 8.370 nan 0.000 0.518 275 I N 3.359 123.921 120.570 -0.013 0.000 2.412 275 I HA 0.245 4.414 4.170 -0.001 0.000 0.279 275 I C -0.036 176.063 176.117 -0.029 0.000 1.063 275 I CA -0.320 60.962 61.300 -0.030 0.000 1.193 275 I CB 0.287 38.261 38.000 -0.043 0.000 1.370 275 I HN 0.182 nan 8.210 nan 0.000 0.479 276 M N 4.345 123.898 119.600 -0.079 0.000 2.654 276 M HA 0.431 4.910 4.480 -0.001 0.000 0.310 276 M C 0.780 177.062 176.300 -0.031 0.000 1.211 276 M CA -0.314 54.930 55.300 -0.093 0.000 0.947 276 M CB 1.134 33.551 32.600 -0.305 0.000 1.647 276 M HN 0.322 nan 8.290 nan 0.000 0.481 277 E N -1.039 119.177 120.200 0.027 0.000 3.070 277 E HA -0.119 4.230 4.350 -0.001 0.000 0.285 277 E C -0.900 175.741 176.600 0.068 0.000 0.972 277 E CA 0.256 56.700 56.400 0.073 0.000 0.915 277 E CB -2.167 27.599 29.700 0.110 0.000 1.466 277 E HN 0.507 nan 8.360 nan 0.000 0.432 278 V N 2.191 122.137 119.914 0.052 0.000 2.405 278 V HA 0.149 4.268 4.120 -0.001 0.000 0.264 278 V C 0.685 176.806 176.094 0.044 0.000 1.048 278 V CA -0.185 62.144 62.300 0.048 0.000 0.966 278 V CB 1.063 32.908 31.823 0.037 0.000 1.015 278 V HN 0.138 nan 8.190 nan 0.000 0.477 279 N N 7.521 126.247 118.700 0.043 0.000 2.564 279 N HA 0.364 5.103 4.740 -0.001 0.000 0.248 279 N C -1.991 173.536 175.510 0.027 0.000 0.986 279 N CA -2.051 51.018 53.050 0.031 0.000 0.921 279 N CB 2.397 40.900 38.487 0.027 0.000 1.136 279 N HN 0.185 nan 8.380 nan 0.000 0.509 280 P HA -0.097 nan 4.420 nan 0.000 0.219 280 P C 1.075 178.385 177.300 0.016 0.000 1.146 280 P CA 1.432 64.544 63.100 0.020 0.000 0.808 280 P CB 0.193 31.905 31.700 0.019 0.000 0.779 281 T N -4.064 110.498 114.554 0.013 0.000 3.148 281 T HA 0.066 4.415 4.350 -0.001 0.000 0.253 281 T C 1.278 175.983 174.700 0.009 0.000 1.134 281 T CA 0.448 62.553 62.100 0.009 0.000 1.051 281 T CB -0.918 67.953 68.868 0.004 0.000 0.959 281 T HN 0.063 nan 8.240 nan 0.000 0.525 282 L N 0.915 122.146 121.223 0.014 0.000 2.628 282 L HA 0.400 4.740 4.340 -0.001 0.000 0.229 282 L C 1.418 178.298 176.870 0.017 0.000 1.137 282 L CA -0.527 54.322 54.840 0.016 0.000 0.909 282 L CB -0.269 41.804 42.059 0.022 0.000 1.137 282 L HN 0.332 nan 8.230 nan 0.000 0.470 283 G N 0.247 109.056 108.800 0.016 0.000 2.364 283 G HA2 0.134 4.093 3.960 -0.001 0.000 0.267 283 G HA3 0.134 4.093 3.960 -0.001 0.000 0.267 283 G C 0.484 175.389 174.900 0.008 0.000 1.233 283 G CA -0.344 44.764 45.100 0.013 0.000 0.885 283 G HN 0.155 nan 8.290 nan 0.000 0.490 284 K N 0.504 120.907 120.400 0.006 0.000 2.505 284 K HA 0.100 4.419 4.320 -0.001 0.000 0.192 284 K C 0.491 177.091 176.600 0.000 0.000 1.025 284 K CA 0.547 56.836 56.287 0.003 0.000 1.086 284 K CB 0.097 32.598 32.500 0.001 0.000 0.840 284 K HN 0.731 nan 8.250 nan 0.000 0.514 285 T N -5.084 109.470 114.554 0.001 0.000 3.003 285 T HA 0.137 4.486 4.350 -0.001 0.000 0.354 285 T C -2.772 171.929 174.700 0.001 0.000 1.651 285 T CA -1.346 60.754 62.100 -0.001 0.000 1.103 285 T CB 1.578 70.443 68.868 -0.005 0.000 1.450 285 T HN -0.344 nan 8.240 nan 0.000 0.484 286 P HA -0.145 nan 4.420 nan 0.000 0.217 286 P C 1.488 178.790 177.300 0.003 0.000 1.148 286 P CA 1.611 64.712 63.100 0.003 0.000 0.828 286 P CB 0.174 31.875 31.700 0.002 0.000 0.783 287 E N 0.644 120.844 120.200 -0.001 0.000 2.110 287 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 287 E C 1.710 178.309 176.600 -0.001 0.000 0.988 287 E CA 1.571 57.969 56.400 -0.003 0.000 0.804 287 E CB -0.946 28.749 29.700 -0.008 0.000 0.745 287 E HN 0.282 nan 8.360 nan 0.000 0.458 288 E N -0.038 120.162 120.200 -0.001 0.000 2.150 288 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 288 E C 2.108 178.716 176.600 0.015 0.000 0.985 288 E CA 1.236 57.638 56.400 0.003 0.000 0.814 288 E CB 0.121 29.822 29.700 0.002 0.000 0.752 288 E HN 0.230 nan 8.360 nan 0.000 0.466 289 V N 0.964 120.887 119.914 0.014 0.000 2.407 289 V HA -0.178 3.941 4.120 -0.001 0.000 0.245 289 V C 2.287 178.394 176.094 0.022 0.000 1.041 289 V CA 1.816 64.128 62.300 0.020 0.000 1.040 289 V CB -0.512 31.320 31.823 0.016 0.000 0.671 289 V HN 0.269 nan 8.190 nan 0.000 0.455 290 T N -0.392 114.171 114.554 0.016 0.000 2.708 290 T HA -0.213 4.136 4.350 -0.001 0.000 0.266 290 T C 2.069 176.783 174.700 0.022 0.000 1.037 290 T CA 1.677 63.786 62.100 0.016 0.000 1.146 290 T CB -0.226 68.647 68.868 0.008 0.000 0.865 290 T HN 0.326 nan 8.240 nan 0.000 0.435 291 R N 0.396 120.909 120.500 0.021 0.000 2.080 291 R HA -0.146 4.193 4.340 -0.001 0.000 0.236 291 R C 2.577 178.914 176.300 0.062 0.000 1.137 291 R CA 2.038 58.157 56.100 0.031 0.000 0.943 291 R CB -0.675 29.638 30.300 0.021 0.000 0.846 291 R HN 0.345 nan 8.270 nan 0.000 0.431 292 T N 0.521 115.112 114.554 0.061 0.000 2.607 292 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 292 T C 1.918 176.654 174.700 0.060 0.000 1.049 292 T CA 1.752 63.896 62.100 0.073 0.000 1.162 292 T CB -0.404 68.501 68.868 0.061 0.000 0.863 292 T HN 0.046 nan 8.240 nan 0.000 0.424 293 V N 2.496 122.435 119.914 0.042 0.000 2.287 293 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 293 V C 2.490 178.604 176.094 0.033 0.000 1.053 293 V CA 1.827 64.145 62.300 0.031 0.000 1.027 293 V CB -0.800 31.038 31.823 0.025 0.000 0.646 293 V HN 0.419 nan 8.190 nan 0.000 0.447 294 N N 0.146 118.872 118.700 0.043 0.000 2.104 294 N HA -0.169 4.570 4.740 -0.001 0.000 0.190 294 N C 2.059 177.622 175.510 0.088 0.000 1.024 294 N CA 2.083 55.165 53.050 0.053 0.000 0.853 294 N CB -0.641 37.873 38.487 0.044 0.000 1.008 294 N HN 0.667 nan 8.380 nan 0.000 0.424 295 T N -1.292 113.338 114.554 0.126 0.000 2.985 295 T HA 0.177 4.526 4.350 -0.001 0.000 0.266 295 T C 1.858 176.570 174.700 0.019 0.000 1.076 295 T CA 1.017 63.234 62.100 0.196 0.000 1.135 295 T CB -0.151 68.923 68.868 0.344 0.000 0.890 295 T HN 0.149 nan 8.240 nan 0.000 0.480 296 A N 1.119 123.932 122.820 -0.011 0.000 1.877 296 A HA 0.057 4.376 4.320 -0.001 0.000 0.216 296 A C 2.605 180.135 177.584 -0.089 0.000 1.186 296 A CA 1.840 53.822 52.037 -0.092 0.000 0.620 296 A CB -1.187 17.783 19.000 -0.051 0.000 0.822 296 A HN 0.429 nan 8.150 nan 0.000 0.443 297 V N -0.006 119.889 119.914 -0.030 0.000 2.332 297 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 297 V C 3.061 179.138 176.094 -0.028 0.000 1.055 297 V CA 2.058 64.348 62.300 -0.017 0.000 1.038 297 V CB -1.288 30.540 31.823 0.007 0.000 0.651 297 V HN 0.634 nan 8.190 nan 0.000 0.450 298 A N -0.402 122.408 122.820 -0.017 0.000 1.940 298 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 298 A C 2.219 179.728 177.584 -0.124 0.000 1.176 298 A CA 1.862 53.882 52.037 -0.029 0.000 0.631 298 A CB -0.489 18.545 19.000 0.056 0.000 0.814 298 A HN 0.516 nan 8.150 nan 0.000 0.446 299 L N -0.930 120.175 121.223 -0.196 0.000 2.005 299 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 299 L C 2.861 179.595 176.870 -0.226 0.000 1.072 299 L CA 1.794 56.456 54.840 -0.297 0.000 0.744 299 L CB -1.162 40.591 42.059 -0.510 0.000 0.895 299 L HN 0.355 nan 8.230 nan 0.000 0.433 300 T N 0.698 115.156 114.554 -0.160 0.000 2.607 300 T HA -0.246 4.104 4.350 -0.001 0.000 0.267 300 T C 1.956 176.674 174.700 0.030 0.000 1.049 300 T CA 1.566 63.632 62.100 -0.056 0.000 1.162 300 T CB -0.513 68.374 68.868 0.033 0.000 0.863 300 T HN 0.187 nan 8.240 nan 0.000 0.424 301 L N 0.873 122.120 121.223 0.039 0.000 2.129 301 L HA -0.155 4.184 4.340 -0.001 0.000 0.212 301 L C 2.873 179.733 176.870 -0.017 0.000 1.087 301 L CA 1.197 56.077 54.840 0.067 0.000 0.757 301 L CB -0.642 41.428 42.059 0.018 0.000 0.896 301 L HN 0.306 nan 8.230 nan 0.000 0.434 302 S N -0.900 114.735 115.700 -0.107 0.000 2.371 302 S HA -0.174 4.295 4.470 -0.001 0.000 0.224 302 S C 2.017 176.479 174.600 -0.229 0.000 1.029 302 S CA 1.107 59.205 58.200 -0.169 0.000 0.978 302 S CB -0.273 62.822 63.200 -0.175 0.000 0.833 302 S HN 0.529 nan 8.310 nan 0.000 0.466 303 C N 1.004 120.120 119.300 -0.307 0.000 2.421 303 C HA 0.060 4.519 4.460 -0.001 0.000 0.296 303 C C 0.983 175.572 174.990 -0.667 0.000 1.470 303 C CA 0.384 59.104 59.018 -0.496 0.000 1.779 303 C CB -1.943 25.345 27.740 -0.753 0.000 1.715 303 C HN 0.612 nan 8.230 nan 0.000 0.564 304 F N -0.520 119.378 119.950 -0.088 0.000 2.805 304 F HA 0.425 4.950 4.527 -0.003 0.000 0.317 304 F C 1.453 177.090 175.800 -0.272 0.000 1.146 304 F CA 0.456 58.444 58.000 -0.020 0.000 1.265 304 F CB -0.167 38.769 39.000 -0.108 0.000 0.992 304 F HN 0.171 nan 8.300 nan 0.000 0.511 305 G N -0.402 107.812 108.800 -0.978 0.000 2.238 305 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.217 305 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.217 305 G C 0.439 175.021 174.900 -0.530 0.000 0.996 305 G CA -0.164 44.151 45.100 -1.309 0.000 0.632 305 G HN 0.175 nan 8.290 nan 0.000 0.503 306 T N 2.965 117.352 114.554 -0.279 0.000 2.761 306 T HA 0.424 4.773 4.350 -0.001 0.000 0.287 306 T C 0.391 175.001 174.700 -0.150 0.000 0.931 306 T CA 0.649 62.658 62.100 -0.151 0.000 1.164 306 T CB 0.745 69.565 68.868 -0.080 0.000 0.876 306 T HN 0.392 nan 8.240 nan 0.000 0.534 307 K N 2.501 122.835 120.400 -0.110 0.000 2.118 307 K HA 0.377 4.696 4.320 -0.001 0.000 0.254 307 K C 1.165 177.746 176.600 -0.031 0.000 0.961 307 K CA -0.923 55.323 56.287 -0.069 0.000 0.876 307 K CB 1.495 33.969 32.500 -0.044 0.000 1.077 307 K HN 0.381 nan 8.250 nan 0.000 0.440 308 R N 1.152 121.645 120.500 -0.012 0.000 2.276 308 R HA -0.106 4.233 4.340 -0.001 0.000 0.203 308 R C 1.310 177.619 176.300 0.015 0.000 1.017 308 R CA 1.080 57.185 56.100 0.009 0.000 1.010 308 R CB 0.154 30.468 30.300 0.023 0.000 0.900 308 R HN 0.692 nan 8.270 nan 0.000 0.469 309 E N -0.366 119.843 120.200 0.014 0.000 2.442 309 E HA 0.129 4.478 4.350 -0.001 0.000 0.195 309 E C 0.419 177.027 176.600 0.013 0.000 1.030 309 E CA 0.344 56.756 56.400 0.019 0.000 0.869 309 E CB 0.489 30.205 29.700 0.027 0.000 0.857 309 E HN 0.137 nan 8.360 nan 0.000 0.505 310 G N 0.197 108.999 108.800 0.003 0.000 2.576 310 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.686 310 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.686 310 G C -1.581 173.317 174.900 -0.004 0.000 1.242 310 G CA -0.635 44.465 45.100 -0.000 0.000 0.819 310 G HN 0.201 nan 8.290 nan 0.000 0.655 311 N N 0.673 119.367 118.700 -0.011 0.000 2.258 311 N HA 0.690 5.429 4.740 -0.001 0.000 0.299 311 N C -0.384 175.132 175.510 0.010 0.000 1.047 311 N CA -0.966 52.064 53.050 -0.034 0.000 0.814 311 N CB 1.566 40.026 38.487 -0.045 0.000 1.413 311 N HN 0.811 nan 8.380 nan 0.000 0.478 312 H N -0.505 118.558 119.070 -0.012 0.000 2.679 312 H HA 0.439 4.995 4.556 -0.000 0.000 0.360 312 H C -1.084 174.313 175.328 0.114 0.000 1.105 312 H CA -0.890 55.164 56.048 0.010 0.000 1.196 312 H CB 1.430 31.142 29.762 -0.083 0.000 1.636 312 H HN 0.292 nan 8.280 nan 0.000 0.531 313 K N 3.699 124.300 120.400 0.335 0.000 2.412 313 K HA 0.164 4.483 4.320 -0.001 0.000 0.281 313 K C -2.338 174.419 176.600 0.262 0.000 1.027 313 K CA -1.348 55.066 56.287 0.210 0.000 0.989 313 K CB 0.435 33.038 32.500 0.171 0.000 0.935 313 K HN 0.445 nan 8.250 nan 0.000 0.475 314 P HA -0.019 nan 4.420 nan 0.000 0.269 314 P C -0.773 176.583 177.300 0.092 0.000 1.209 314 P CA 0.255 63.424 63.100 0.116 0.000 0.776 314 P CB 0.559 32.281 31.700 0.037 0.000 0.876 315 E N -2.141 118.113 120.200 0.089 0.000 3.916 315 E HA -0.168 4.181 4.350 -0.001 0.000 0.331 315 E C -0.506 176.092 176.600 -0.003 0.000 0.729 315 E CA 1.098 57.520 56.400 0.037 0.000 1.222 315 E CB -2.007 27.702 29.700 0.014 0.000 1.633 315 E HN 0.471 nan 8.360 nan 0.000 0.437 316 T N 1.362 115.911 114.554 -0.007 0.000 2.738 316 T HA 0.258 4.607 4.350 -0.001 0.000 0.298 316 T C -0.459 174.124 174.700 -0.196 0.000 0.962 316 T CA -0.435 61.557 62.100 -0.181 0.000 0.972 316 T CB 0.991 69.637 68.868 -0.371 0.000 0.928 316 T HN 0.093 nan 8.240 nan 0.000 0.474 317 D N 2.058 122.363 120.400 -0.158 0.000 2.393 317 D HA 0.149 4.788 4.640 -0.001 0.000 0.232 317 D C 0.164 176.396 176.300 -0.114 0.000 1.192 317 D CA -0.352 53.605 54.000 -0.071 0.000 0.882 317 D CB 0.288 41.065 40.800 -0.039 0.000 1.038 317 D HN 0.500 nan 8.370 nan 0.000 0.499 318 Y N 2.546 122.821 120.300 -0.042 0.000 2.632 318 Y HA 0.131 4.683 4.550 0.003 0.000 0.301 318 Y C 0.558 176.441 175.900 -0.029 0.000 1.172 318 Y CA 0.204 58.284 58.100 -0.034 0.000 1.328 318 Y CB -0.083 38.350 38.460 -0.046 0.000 1.016 318 Y HN 0.317 nan 8.280 nan 0.000 0.529 319 L N 0.000 121.268 121.223 0.075 0.000 2.949 319 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 319 L CA 0.000 54.865 54.840 0.041 0.000 0.813 319 L CB 0.000 42.077 42.059 0.030 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502