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 1zpe_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGXPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLAVIWVDA HTDINTPLTT SSGNLAGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPAISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSAFG 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 0.000 176.730 176.600 0.217 0.000 0.988 6 K CA 0.000 56.368 56.287 0.136 0.000 0.838 6 K CB 0.000 32.647 32.500 0.245 0.000 1.064 7 P HA 0.334 nan 4.420 nan 0.000 0.275 7 P C -0.591 176.729 177.300 0.033 0.000 1.227 7 P CA -0.538 62.608 63.100 0.076 0.000 0.781 7 P CB 0.496 32.221 31.700 0.041 0.000 0.906 8 I N 1.965 122.502 120.570 -0.055 0.000 2.530 8 I HA 0.429 4.598 4.170 -0.001 0.000 0.297 8 I C 0.240 176.282 176.117 -0.125 0.000 1.011 8 I CA -0.770 60.415 61.300 -0.191 0.000 1.107 8 I CB 1.606 39.313 38.000 -0.488 0.000 1.285 8 I HN 0.423 nan 8.210 nan 0.000 0.436 9 E N 5.024 125.162 120.200 -0.103 0.000 2.265 9 E HA 0.497 4.846 4.350 -0.001 0.000 0.262 9 E C -1.569 175.002 176.600 -0.047 0.000 0.889 9 E CA -0.588 55.782 56.400 -0.049 0.000 0.789 9 E CB 1.447 31.141 29.700 -0.009 0.000 1.221 9 E HN 0.326 nan 8.360 nan 0.000 0.414 10 I N 5.268 125.818 120.570 -0.033 0.000 2.395 10 I HA 0.275 4.445 4.170 -0.001 0.000 0.289 10 I C -0.198 175.932 176.117 0.021 0.000 1.023 10 I CA -0.066 61.224 61.300 -0.016 0.000 1.350 10 I CB 0.964 38.952 38.000 -0.020 0.000 1.409 10 I HN 0.542 nan 8.210 nan 0.000 0.507 11 I N 5.465 126.037 120.570 0.003 0.000 2.439 11 I HA 0.428 4.597 4.170 -0.001 0.000 0.285 11 I C 0.515 176.646 176.117 0.024 0.000 1.021 11 I CA -0.565 60.727 61.300 -0.014 0.000 1.091 11 I CB 1.674 39.611 38.000 -0.105 0.000 1.242 11 I HN 0.669 nan 8.210 nan 0.000 0.439 12 G N 4.265 113.092 108.800 0.046 0.000 2.390 12 G HA2 0.560 4.519 3.960 -0.001 0.000 0.270 12 G HA3 0.560 4.519 3.960 -0.001 0.000 0.270 12 G C -0.167 174.794 174.900 0.102 0.000 1.211 12 G CA -0.317 44.822 45.100 0.065 0.000 0.842 12 G HN 0.754 nan 8.290 nan 0.000 0.519 13 A N 4.259 127.190 122.820 0.185 0.000 3.105 13 A HA 0.594 4.913 4.320 -0.001 0.000 0.336 13 A C -2.236 175.610 177.584 0.436 0.000 1.042 13 A CA -1.217 51.048 52.037 0.380 0.000 0.851 13 A CB 1.056 20.240 19.000 0.307 0.000 1.068 13 A HN 0.484 nan 8.150 nan 0.000 0.477 14 P HA 0.218 nan 4.420 nan 0.000 0.256 14 P C -1.022 176.574 177.300 0.494 0.000 1.688 14 P CA 0.430 63.735 63.100 0.342 0.000 1.162 14 P CB -0.446 31.387 31.700 0.220 0.000 1.870 15 F N 2.612 122.660 119.950 0.163 0.000 2.565 15 F HA 0.405 4.931 4.527 -0.002 0.000 0.313 15 F C 0.545 176.345 175.800 0.001 0.000 1.091 15 F CA -0.458 57.544 58.000 0.005 0.000 0.915 15 F CB 2.340 41.158 39.000 -0.304 0.000 1.208 15 F HN 0.120 nan 8.300 nan 0.000 0.453 16 S N 1.875 117.206 115.700 -0.614 0.000 2.893 16 S HA 0.186 4.655 4.470 -0.001 0.000 0.258 16 S C 0.768 175.060 174.600 -0.514 0.000 1.034 16 S CA -0.408 57.564 58.200 -0.381 0.000 1.167 16 S CB 0.061 63.151 63.200 -0.184 0.000 1.137 16 S HN 0.540 nan 8.310 nan 0.000 0.650 17 K N 2.561 122.309 120.400 -1.088 0.000 2.515 17 K HA 0.276 4.595 4.320 -0.001 0.000 0.196 17 K C 1.228 177.722 176.600 -0.177 0.000 1.038 17 K CA 0.639 56.570 56.287 -0.592 0.000 0.967 17 K CB -0.774 31.368 32.500 -0.596 0.000 0.780 17 K HN 0.594 nan 8.250 nan 0.000 0.483 21 R N 1.002 121.490 120.500 -0.019 0.000 2.490 21 R HA 0.614 4.953 4.340 -0.001 0.000 0.278 21 R C 0.519 176.801 176.300 -0.030 0.000 1.069 21 R CA 0.468 56.558 56.100 -0.017 0.000 1.080 21 R CB 1.018 31.314 30.300 -0.006 0.000 1.030 21 R HN 0.217 nan 8.270 nan 0.000 0.491 22 G N -1.124 107.661 108.800 -0.025 0.000 2.537 22 G HA2 0.512 4.472 3.960 -0.001 0.000 0.323 22 G HA3 0.512 4.472 3.960 -0.001 0.000 0.323 22 G C 0.354 175.245 174.900 -0.016 0.000 1.207 22 G CA -0.116 44.964 45.100 -0.034 0.000 0.976 22 G HN 0.657 nan 8.290 nan 0.000 0.487 23 G N -1.476 107.316 108.800 -0.014 0.000 2.391 23 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.204 23 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.204 23 G C 1.357 176.264 174.900 0.013 0.000 1.012 23 G CA 0.854 45.956 45.100 0.003 0.000 0.651 23 G HN 1.537 nan 8.290 nan 0.000 0.494 24 V N 2.927 122.847 119.914 0.011 0.000 3.078 24 V HA 0.014 4.133 4.120 -0.001 0.000 0.265 24 V C 2.615 178.736 176.094 0.045 0.000 1.122 24 V CA 2.661 64.978 62.300 0.029 0.000 1.141 24 V CB -0.062 31.780 31.823 0.032 0.000 0.735 24 V HN 0.680 nan 8.190 nan 0.000 0.498 25 E N 0.198 120.420 120.200 0.037 0.000 2.418 25 E HA -0.229 4.120 4.350 -0.001 0.000 0.197 25 E C 1.625 178.271 176.600 0.076 0.000 1.026 25 E CA 1.006 57.450 56.400 0.074 0.000 0.862 25 E CB -0.304 29.432 29.700 0.059 0.000 0.799 25 E HN 0.608 nan 8.360 nan 0.000 0.518 26 K N 0.555 120.985 120.400 0.051 0.000 2.444 26 K HA 0.136 4.455 4.320 -0.001 0.000 0.193 26 K C 1.927 178.554 176.600 0.044 0.000 1.024 26 K CA 0.410 56.723 56.287 0.044 0.000 1.077 26 K CB 0.189 32.708 32.500 0.031 0.000 0.833 26 K HN 0.231 nan 8.250 nan 0.000 0.517 27 G N 2.912 111.742 108.800 0.050 0.000 2.446 27 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.217 27 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.217 27 G C -1.039 173.887 174.900 0.043 0.000 1.168 27 G CA 0.661 45.788 45.100 0.045 0.000 0.771 27 G HN 0.210 nan 8.290 nan 0.000 0.551 28 P HA -0.037 nan 4.420 nan 0.000 0.215 28 P C 2.249 179.570 177.300 0.035 0.000 1.153 28 P CA 2.023 65.153 63.100 0.049 0.000 0.853 28 P CB -0.158 31.582 31.700 0.067 0.000 0.788 29 A N -0.080 122.761 122.820 0.036 0.000 1.902 29 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 29 A C 2.312 179.908 177.584 0.021 0.000 1.181 29 A CA 2.158 54.210 52.037 0.026 0.000 0.623 29 A CB -1.627 17.389 19.000 0.026 0.000 0.818 29 A HN 0.192 nan 8.150 nan 0.000 0.443 30 A N -0.248 122.586 122.820 0.023 0.000 1.902 30 A HA -0.020 4.299 4.320 -0.001 0.000 0.217 30 A C 2.163 179.756 177.584 0.016 0.000 1.181 30 A CA 1.467 53.515 52.037 0.019 0.000 0.623 30 A CB -0.608 18.404 19.000 0.022 0.000 0.818 30 A HN 0.470 nan 8.150 nan 0.000 0.443 31 L N -1.084 120.149 121.223 0.017 0.000 2.046 31 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 31 L C 2.872 179.747 176.870 0.009 0.000 1.077 31 L CA 1.365 56.212 54.840 0.011 0.000 0.747 31 L CB -0.470 41.595 42.059 0.010 0.000 0.896 31 L HN 0.341 nan 8.230 nan 0.000 0.432 32 R N -0.022 120.484 120.500 0.010 0.000 2.092 32 R HA -0.157 4.182 4.340 -0.001 0.000 0.231 32 R C 2.294 178.597 176.300 0.006 0.000 1.119 32 R CA 0.941 57.045 56.100 0.006 0.000 0.970 32 R CB -0.196 30.108 30.300 0.007 0.000 0.864 32 R HN 0.077 nan 8.270 nan 0.000 0.440 33 K N 1.172 121.577 120.400 0.008 0.000 2.152 33 K HA -0.077 4.242 4.320 -0.001 0.000 0.206 33 K C 1.547 178.151 176.600 0.007 0.000 1.048 33 K CA 1.565 57.857 56.287 0.007 0.000 0.933 33 K CB -0.193 32.312 32.500 0.009 0.000 0.721 33 K HN 0.153 nan 8.250 nan 0.000 0.447 34 A N -0.647 122.177 122.820 0.008 0.000 2.235 34 A HA 0.274 4.593 4.320 -0.001 0.000 0.208 34 A C 1.193 178.781 177.584 0.006 0.000 1.172 34 A CA 0.735 52.777 52.037 0.008 0.000 0.786 34 A CB -0.708 18.298 19.000 0.010 0.000 0.804 34 A HN 0.495 nan 8.150 nan 0.000 0.479 35 G N -1.256 107.547 108.800 0.004 0.000 2.137 35 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.237 35 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.237 35 G C 0.688 175.587 174.900 -0.001 0.000 1.002 35 G CA 0.516 45.617 45.100 0.002 0.000 0.702 35 G HN 0.889 nan 8.290 nan 0.000 0.515 36 L N 0.371 121.593 121.223 -0.001 0.000 2.013 36 L HA -0.041 4.298 4.340 -0.001 0.000 0.212 36 L C 2.807 179.669 176.870 -0.013 0.000 1.073 36 L CA 2.985 57.822 54.840 -0.005 0.000 0.753 36 L CB -0.734 41.322 42.059 -0.004 0.000 0.890 36 L HN 0.324 nan 8.230 nan 0.000 0.432 37 V N -0.310 119.595 119.914 -0.015 0.000 2.295 37 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 37 V C 2.587 178.667 176.094 -0.022 0.000 1.049 37 V CA 1.929 64.214 62.300 -0.025 0.000 1.024 37 V CB -0.770 31.041 31.823 -0.021 0.000 0.648 37 V HN 0.432 nan 8.190 nan 0.000 0.447 38 E N 0.320 120.512 120.200 -0.013 0.000 2.110 38 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 38 E C 2.187 178.784 176.600 -0.005 0.000 0.988 38 E CA 1.139 57.534 56.400 -0.008 0.000 0.804 38 E CB -0.324 29.373 29.700 -0.004 0.000 0.745 38 E HN 0.561 nan 8.360 nan 0.000 0.458 39 K N 0.101 120.499 120.400 -0.004 0.000 2.097 39 K HA -0.020 4.299 4.320 -0.001 0.000 0.205 39 K C 2.059 178.660 176.600 0.000 0.000 1.050 39 K CA 0.759 57.047 56.287 0.001 0.000 0.938 39 K CB -0.126 32.376 32.500 0.004 0.000 0.718 39 K HN 0.113 nan 8.250 nan 0.000 0.442 40 L N 1.055 122.269 121.223 -0.015 0.000 2.201 40 L HA -0.148 4.191 4.340 -0.001 0.000 0.212 40 L C 1.922 178.778 176.870 -0.023 0.000 1.105 40 L CA 1.144 55.964 54.840 -0.034 0.000 0.775 40 L CB -0.146 41.854 42.059 -0.097 0.000 0.913 40 L HN 0.116 nan 8.230 nan 0.000 0.440 41 K N -0.103 120.287 120.400 -0.017 0.000 2.439 41 K HA -0.105 4.214 4.320 -0.001 0.000 0.197 41 K C 1.452 178.058 176.600 0.010 0.000 1.041 41 K CA 0.659 56.943 56.287 -0.006 0.000 0.970 41 K CB 0.085 32.579 32.500 -0.010 0.000 0.773 41 K HN 0.399 nan 8.250 nan 0.000 0.479 42 E N 0.650 120.858 120.200 0.014 0.000 2.478 42 E HA -0.048 4.301 4.350 -0.001 0.000 0.194 42 E C 0.843 177.461 176.600 0.031 0.000 1.045 42 E CA 0.409 56.822 56.400 0.021 0.000 0.868 42 E CB 0.253 29.965 29.700 0.020 0.000 0.885 42 E HN 0.340 nan 8.360 nan 0.000 0.505 43 T N -0.619 113.964 114.554 0.048 0.000 2.793 43 T HA 0.018 4.367 4.350 -0.001 0.000 0.299 43 T C 1.168 175.905 174.700 0.063 0.000 1.038 43 T CA -0.410 61.740 62.100 0.082 0.000 0.948 43 T CB 0.761 69.741 68.868 0.185 0.000 1.231 43 T HN 0.149 nan 8.240 nan 0.000 0.538 44 E N -1.107 119.118 120.200 0.042 0.000 2.489 44 E HA 0.066 4.415 4.350 -0.001 0.000 0.193 44 E C -0.682 175.814 176.600 -0.174 0.000 1.057 44 E CA -0.263 56.082 56.400 -0.091 0.000 0.866 44 E CB -0.248 29.349 29.700 -0.172 0.000 0.916 44 E HN 0.658 nan 8.360 nan 0.000 0.500 45 Y N 1.155 121.445 120.300 -0.017 0.000 2.376 45 Y HA 0.277 4.825 4.550 -0.003 0.000 0.325 45 Y C 0.581 176.438 175.900 -0.071 0.000 1.199 45 Y CA -1.180 56.890 58.100 -0.050 0.000 1.206 45 Y CB 0.802 39.186 38.460 -0.125 0.000 1.229 45 Y HN -0.087 nan 8.280 nan 0.000 0.480 46 N N 1.322 120.079 118.700 0.095 0.000 2.444 46 N HA 0.302 5.041 4.740 -0.001 0.000 0.271 46 N C -1.311 174.202 175.510 0.005 0.000 1.069 46 N CA -0.049 53.020 53.050 0.031 0.000 0.965 46 N CB 1.467 39.965 38.487 0.019 0.000 1.092 46 N HN 0.279 nan 8.380 nan 0.000 0.476 47 V N 2.948 122.848 119.914 -0.024 0.000 2.495 47 V HA 0.475 4.594 4.120 -0.001 0.000 0.298 47 V C 0.328 176.396 176.094 -0.045 0.000 1.031 47 V CA -0.833 61.429 62.300 -0.064 0.000 0.871 47 V CB 2.008 33.780 31.823 -0.086 0.000 0.988 47 V HN 0.535 nan 8.190 nan 0.000 0.432 48 R N 2.389 122.861 120.500 -0.046 0.000 2.599 48 R HA 0.476 4.815 4.340 -0.001 0.000 0.295 48 R C -1.630 174.659 176.300 -0.018 0.000 0.963 48 R CA -0.598 55.487 56.100 -0.025 0.000 0.883 48 R CB 1.864 32.158 30.300 -0.011 0.000 1.171 48 R HN 0.748 nan 8.270 nan 0.000 0.450 49 D N 2.071 122.464 120.400 -0.011 0.000 2.392 49 D HA 0.072 4.711 4.640 -0.001 0.000 0.228 49 D C 0.425 176.739 176.300 0.024 0.000 1.074 49 D CA -0.174 53.829 54.000 0.005 0.000 0.838 49 D CB 0.953 41.747 40.800 -0.010 0.000 1.067 49 D HN 0.660 nan 8.370 nan 0.000 0.511 50 H N 3.705 122.752 119.070 -0.037 0.000 2.524 50 H HA 0.093 4.648 4.556 -0.002 0.000 0.282 50 H C 0.848 176.151 175.328 -0.043 0.000 1.016 50 H CA 1.519 57.544 56.048 -0.038 0.000 1.270 50 H CB 0.363 30.104 29.762 -0.036 0.000 1.394 50 H HN 0.688 nan 8.280 nan 0.000 0.568 51 G N 0.785 109.632 108.800 0.078 0.000 2.660 51 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.247 51 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.247 51 G C -1.356 173.595 174.900 0.085 0.000 1.328 51 G CA -0.126 44.993 45.100 0.032 0.000 0.884 51 G HN 0.387 nan 8.290 nan 0.000 0.531 52 D N 0.424 120.839 120.400 0.025 0.000 2.177 52 D HA 0.524 5.163 4.640 -0.001 0.000 0.247 52 D C 0.877 177.131 176.300 -0.077 0.000 1.063 52 D CA -0.268 53.731 54.000 -0.002 0.000 0.867 52 D CB 1.429 42.226 40.800 -0.005 0.000 1.168 52 D HN 0.494 nan 8.370 nan 0.000 0.445 53 L N 1.090 122.196 121.223 -0.195 0.000 2.426 53 L HA 0.338 4.677 4.340 -0.001 0.000 0.271 53 L C 0.699 177.172 176.870 -0.662 0.000 1.169 53 L CA -0.535 54.049 54.840 -0.427 0.000 0.836 53 L CB 0.598 42.280 42.059 -0.628 0.000 1.112 53 L HN 0.329 nan 8.230 nan 0.000 0.465 54 A N 3.657 126.183 122.820 -0.489 0.000 2.252 54 A HA 0.616 4.935 4.320 -0.001 0.000 0.309 54 A C -0.866 176.491 177.584 -0.378 0.000 1.285 54 A CA -0.360 51.473 52.037 -0.341 0.000 0.900 54 A CB -0.078 18.832 19.000 -0.150 0.000 1.157 54 A HN 0.437 nan 8.150 nan 0.000 0.536 55 F N 2.488 122.469 119.950 0.051 0.000 2.410 55 F HA 0.397 4.923 4.527 -0.002 0.000 0.349 55 F C 0.658 176.494 175.800 0.059 0.000 1.117 55 F CA -0.901 57.129 58.000 0.051 0.000 1.104 55 F CB 1.722 40.803 39.000 0.137 0.000 1.122 55 F HN 0.441 nan 8.300 nan 0.000 0.483 56 V N 0.645 120.684 119.914 0.209 0.000 2.427 56 V HA 0.247 4.366 4.120 -0.001 0.000 0.268 56 V C 0.133 176.311 176.094 0.140 0.000 1.046 56 V CA -0.725 61.651 62.300 0.127 0.000 0.970 56 V CB 0.745 32.608 31.823 0.067 0.000 1.001 56 V HN 0.652 nan 8.190 nan 0.000 0.476 57 D N 3.937 124.414 120.400 0.129 0.000 2.390 57 D HA 0.181 4.820 4.640 -0.001 0.000 0.249 57 D C -0.181 176.168 176.300 0.081 0.000 1.144 57 D CA 0.056 54.126 54.000 0.117 0.000 0.880 57 D CB 1.864 42.721 40.800 0.094 0.000 1.182 57 D HN 0.538 nan 8.370 nan 0.000 0.451 58 V N 7.257 127.219 119.914 0.079 0.000 2.427 58 V HA 0.173 4.292 4.120 -0.001 0.000 0.268 58 V C -1.623 174.504 176.094 0.056 0.000 1.046 58 V CA -1.210 61.126 62.300 0.060 0.000 0.970 58 V CB 0.912 32.769 31.823 0.057 0.000 1.001 58 V HN 0.506 nan 8.190 nan 0.000 0.476 59 P HA 0.085 nan 4.420 nan 0.000 0.271 59 P C 0.230 177.556 177.300 0.044 0.000 1.216 59 P CA -0.001 63.124 63.100 0.042 0.000 0.776 59 P CB 0.326 32.047 31.700 0.035 0.000 0.881 60 N N 0.424 119.149 118.700 0.043 0.000 2.735 60 N HA -0.211 4.528 4.740 -0.001 0.000 0.248 60 N C -0.412 175.132 175.510 0.057 0.000 1.083 60 N CA 0.689 53.767 53.050 0.046 0.000 0.703 60 N CB -1.654 36.858 38.487 0.042 0.000 1.005 60 N HN 0.420 nan 8.380 nan 0.000 0.550 61 D N 0.226 120.663 120.400 0.062 0.000 2.541 61 D HA 0.119 4.758 4.640 -0.001 0.000 0.231 61 D C -0.514 175.838 176.300 0.086 0.000 1.163 61 D CA 0.216 54.262 54.000 0.077 0.000 1.077 61 D CB -0.314 40.534 40.800 0.081 0.000 1.110 61 D HN 0.289 nan 8.370 nan 0.000 0.499 62 S N 2.909 118.662 115.700 0.089 0.000 2.572 62 S HA 0.220 4.689 4.470 -0.001 0.000 0.279 62 S C -2.182 172.495 174.600 0.128 0.000 1.341 62 S CA -0.962 57.294 58.200 0.094 0.000 1.043 62 S CB 0.840 64.094 63.200 0.090 0.000 0.887 62 S HN 0.394 nan 8.310 nan 0.000 0.516 63 P HA 0.134 nan 4.420 nan 0.000 0.271 63 P C -0.781 176.632 177.300 0.189 0.000 1.220 63 P CA -0.257 62.925 63.100 0.137 0.000 0.768 63 P CB 0.175 31.923 31.700 0.080 0.000 0.848 64 F N 5.019 125.015 119.950 0.077 0.000 2.405 64 F HA 0.157 4.683 4.527 -0.002 0.000 0.358 64 F C 1.239 177.075 175.800 0.060 0.000 1.151 64 F CA 0.335 58.383 58.000 0.079 0.000 1.161 64 F CB -0.586 38.480 39.000 0.110 0.000 1.245 64 F HN 0.538 nan 8.300 nan 0.000 0.545 65 Q N 2.740 122.352 119.800 -0.314 0.000 1.823 65 Q HA -0.372 3.967 4.340 -0.001 0.000 0.353 65 Q C 1.205 177.133 176.000 -0.121 0.000 0.724 65 Q CA 2.207 57.829 55.803 -0.301 0.000 0.937 65 Q CB -1.416 27.022 28.738 -0.499 0.000 2.739 65 Q HN 0.713 nan 8.270 nan 0.000 0.718 66 I N 0.741 121.252 120.570 -0.098 0.000 3.035 66 I HA 0.011 4.180 4.170 -0.001 0.000 0.271 66 I C 0.450 176.579 176.117 0.021 0.000 1.190 66 I CA 0.136 61.417 61.300 -0.032 0.000 1.472 66 I CB 0.682 38.659 38.000 -0.038 0.000 1.116 66 I HN 0.116 nan 8.210 nan 0.000 0.443 67 V N 3.267 123.220 119.914 0.065 0.000 2.557 67 V HA -0.081 4.038 4.120 -0.001 0.000 0.301 67 V C 0.334 176.509 176.094 0.135 0.000 1.026 67 V CA 0.407 62.784 62.300 0.129 0.000 1.137 67 V CB -0.149 31.821 31.823 0.244 0.000 0.917 67 V HN 0.209 nan 8.190 nan 0.000 0.484 68 K N 4.279 124.743 120.400 0.107 0.000 2.130 68 K HA 0.356 4.675 4.320 -0.001 0.000 0.268 68 K C 0.431 177.104 176.600 0.122 0.000 0.983 68 K CA -0.702 55.643 56.287 0.097 0.000 0.893 68 K CB 0.641 33.176 32.500 0.058 0.000 1.066 68 K HN 0.718 nan 8.250 nan 0.000 0.450 69 N N 1.348 120.118 118.700 0.117 0.000 2.716 69 N HA -0.152 4.587 4.740 -0.001 0.000 0.250 69 N C -1.817 173.808 175.510 0.193 0.000 1.033 69 N CA 0.484 53.612 53.050 0.130 0.000 0.727 69 N CB -1.098 37.446 38.487 0.096 0.000 0.950 69 N HN 0.571 nan 8.380 nan 0.000 0.541 70 P HA -0.212 nan 4.420 nan 0.000 0.214 70 P C 1.293 178.759 177.300 0.276 0.000 1.163 70 P CA 1.487 64.789 63.100 0.337 0.000 0.889 70 P CB 0.086 31.979 31.700 0.321 0.000 0.790 71 R N -0.199 120.396 120.500 0.159 0.000 2.092 71 R HA -0.006 4.333 4.340 -0.001 0.000 0.231 71 R C 2.745 179.062 176.300 0.028 0.000 1.119 71 R CA 1.447 57.587 56.100 0.066 0.000 0.970 71 R CB -0.832 29.509 30.300 0.068 0.000 0.864 71 R HN 0.215 nan 8.270 nan 0.000 0.440 72 S N 0.497 116.254 115.700 0.096 0.000 2.355 72 S HA -0.086 4.383 4.470 -0.001 0.000 0.222 72 S C 2.144 176.820 174.600 0.127 0.000 1.031 72 S CA 1.220 59.502 58.200 0.136 0.000 0.993 72 S CB -0.105 63.214 63.200 0.199 0.000 0.859 72 S HN 0.063 nan 8.310 nan 0.000 0.453 73 V N 1.677 121.714 119.914 0.205 0.000 2.358 73 V HA -0.108 4.011 4.120 -0.001 0.000 0.246 73 V C 2.616 178.551 176.094 -0.266 0.000 1.047 73 V CA 1.867 64.237 62.300 0.117 0.000 1.035 73 V CB -1.488 30.545 31.823 0.351 0.000 0.658 73 V HN 0.581 nan 8.190 nan 0.000 0.452 74 G N -0.033 108.448 108.800 -0.531 0.000 2.418 74 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.217 74 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.217 74 G C 1.605 176.260 174.900 -0.408 0.000 1.158 74 G CA 1.203 45.656 45.100 -1.079 0.000 0.771 74 G HN 0.469 nan 8.290 nan 0.000 0.545 75 K N 1.158 121.377 120.400 -0.302 0.000 2.057 75 K HA 0.211 4.531 4.320 -0.001 0.000 0.206 75 K C 2.654 179.073 176.600 -0.301 0.000 1.050 75 K CA 1.453 57.583 56.287 -0.260 0.000 0.935 75 K CB -0.672 31.750 32.500 -0.131 0.000 0.715 75 K HN 0.156 nan 8.250 nan 0.000 0.439 76 A N 1.051 123.631 122.820 -0.400 0.000 1.902 76 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 76 A C 1.963 179.267 177.584 -0.465 0.000 1.181 76 A CA 1.837 53.505 52.037 -0.614 0.000 0.623 76 A CB -0.643 17.322 19.000 -1.727 0.000 0.818 76 A HN 0.425 nan 8.150 nan 0.000 0.443 77 N N -0.699 117.749 118.700 -0.420 0.000 2.270 77 N HA -0.127 4.612 4.740 -0.001 0.000 0.181 77 N C 1.783 177.047 175.510 -0.410 0.000 1.016 77 N CA 1.297 54.235 53.050 -0.187 0.000 0.870 77 N CB -0.169 38.391 38.487 0.121 0.000 0.979 77 N HN 0.795 nan 8.380 nan 0.000 0.431 78 E N 1.288 120.965 120.200 -0.872 0.000 2.072 78 E HA -0.204 4.146 4.350 -0.001 0.000 0.191 78 E C 1.947 178.088 176.600 -0.765 0.000 0.985 78 E CA 0.914 56.309 56.400 -1.675 0.000 0.801 78 E CB 0.050 28.689 29.700 -1.769 0.000 0.750 78 E HN 0.314 nan 8.360 nan 0.000 0.452 79 Q N 0.177 119.720 119.800 -0.429 0.000 2.079 79 Q HA -0.182 4.157 4.340 -0.001 0.000 0.200 79 Q C 2.352 178.267 176.000 -0.142 0.000 0.974 79 Q CA 1.302 56.978 55.803 -0.213 0.000 0.840 79 Q CB -0.105 28.593 28.738 -0.067 0.000 0.898 79 Q HN 0.369 nan 8.270 nan 0.000 0.430 80 L N 0.831 122.004 121.223 -0.084 0.000 2.046 80 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 80 L C 2.251 179.088 176.870 -0.056 0.000 1.077 80 L CA 2.248 57.072 54.840 -0.026 0.000 0.747 80 L CB -0.968 41.114 42.059 0.039 0.000 0.896 80 L HN 0.258 nan 8.230 nan 0.000 0.432 81 A N -0.447 122.316 122.820 -0.094 0.000 1.940 81 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 81 A C 2.450 180.010 177.584 -0.040 0.000 1.176 81 A CA 2.025 54.049 52.037 -0.022 0.000 0.631 81 A CB -1.176 17.818 19.000 -0.009 0.000 0.814 81 A HN 0.604 nan 8.150 nan 0.000 0.446 82 A N -0.772 121.982 122.820 -0.111 0.000 1.898 82 A HA 0.061 4.380 4.320 -0.001 0.000 0.216 82 A C 2.229 179.779 177.584 -0.057 0.000 1.181 82 A CA 1.661 53.651 52.037 -0.078 0.000 0.620 82 A CB -0.807 18.129 19.000 -0.107 0.000 0.819 82 A HN 0.373 nan 8.150 nan 0.000 0.442 83 V N -0.404 119.459 119.914 -0.085 0.000 2.307 83 V HA -0.209 3.911 4.120 -0.001 0.000 0.245 83 V C 2.573 178.610 176.094 -0.095 0.000 1.045 83 V CA 1.950 64.178 62.300 -0.120 0.000 1.024 83 V CB -0.734 30.944 31.823 -0.242 0.000 0.651 83 V HN 0.360 nan 8.190 nan 0.000 0.449 84 V N 0.386 120.266 119.914 -0.058 0.000 2.343 84 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 84 V C 2.712 178.816 176.094 0.017 0.000 1.051 84 V CA 1.979 64.271 62.300 -0.014 0.000 1.036 84 V CB -1.140 30.710 31.823 0.046 0.000 0.654 84 V HN 0.556 nan 8.190 nan 0.000 0.451 85 A N -0.184 122.655 122.820 0.031 0.000 1.933 85 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 85 A C 2.190 179.786 177.584 0.021 0.000 1.175 85 A CA 2.081 54.145 52.037 0.044 0.000 0.628 85 A CB -0.486 18.541 19.000 0.044 0.000 0.814 85 A HN 0.540 nan 8.150 nan 0.000 0.444 86 E N -0.019 120.184 120.200 0.005 0.000 2.077 86 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 86 E C 2.238 178.846 176.600 0.012 0.000 0.989 86 E CA 2.172 58.577 56.400 0.007 0.000 0.800 86 E CB -0.503 29.200 29.700 0.006 0.000 0.746 86 E HN 0.719 nan 8.360 nan 0.000 0.452 87 T N -1.423 113.133 114.554 0.004 0.000 2.737 87 T HA -0.157 4.192 4.350 -0.001 0.000 0.265 87 T C 1.811 176.523 174.700 0.020 0.000 1.038 87 T CA 1.060 63.165 62.100 0.008 0.000 1.144 87 T CB -0.326 68.534 68.868 -0.014 0.000 0.866 87 T HN 0.040 nan 8.240 nan 0.000 0.434 88 Q N 1.169 120.984 119.800 0.024 0.000 2.124 88 Q HA -0.073 4.267 4.340 -0.001 0.000 0.202 88 Q C 2.366 178.396 176.000 0.050 0.000 0.977 88 Q CA 1.472 57.311 55.803 0.059 0.000 0.850 88 Q CB -0.418 28.376 28.738 0.094 0.000 0.901 88 Q HN 0.680 nan 8.270 nan 0.000 0.429 89 K N 0.777 121.190 120.400 0.021 0.000 2.103 89 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 89 K C 1.263 177.874 176.600 0.018 0.000 1.048 89 K CA 1.119 57.409 56.287 0.004 0.000 0.930 89 K CB 0.064 32.566 32.500 0.003 0.000 0.716 89 K HN 0.154 nan 8.250 nan 0.000 0.444 90 N N -0.057 118.659 118.700 0.027 0.000 2.515 90 N HA -0.040 4.699 4.740 -0.001 0.000 0.185 90 N C 0.752 176.288 175.510 0.044 0.000 1.109 90 N CA 1.191 54.259 53.050 0.030 0.000 0.903 90 N CB 0.575 39.078 38.487 0.027 0.000 0.969 90 N HN 0.500 nan 8.380 nan 0.000 0.450 91 G N 0.973 109.812 108.800 0.064 0.000 2.130 91 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.216 91 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.216 91 G C 0.199 175.151 174.900 0.087 0.000 0.999 91 G CA 0.503 45.657 45.100 0.091 0.000 0.686 91 G HN 0.506 nan 8.290 nan 0.000 0.515 92 T N -1.540 113.056 114.554 0.070 0.000 2.945 92 T HA 0.765 5.114 4.350 -0.001 0.000 0.286 92 T C 0.346 175.070 174.700 0.040 0.000 1.025 92 T CA -1.007 61.124 62.100 0.052 0.000 1.039 92 T CB 2.193 71.077 68.868 0.026 0.000 1.068 92 T HN 0.488 nan 8.240 nan 0.000 0.497 93 I N 3.100 123.687 120.570 0.028 0.000 2.352 93 I HA 0.262 4.431 4.170 -0.001 0.000 0.290 93 I C 0.853 176.954 176.117 -0.026 0.000 1.036 93 I CA -0.582 60.727 61.300 0.015 0.000 1.336 93 I CB 1.281 39.334 38.000 0.088 0.000 1.407 93 I HN 0.850 nan 8.210 nan 0.000 0.497 94 S N 6.033 121.698 115.700 -0.059 0.000 2.537 94 S HA 0.595 5.064 4.470 -0.001 0.000 0.275 94 S C -0.467 174.122 174.600 -0.018 0.000 1.272 94 S CA -0.706 57.462 58.200 -0.052 0.000 1.050 94 S CB 1.727 64.885 63.200 -0.070 0.000 0.961 94 S HN 0.337 nan 8.310 nan 0.000 0.496 95 V N 3.751 123.662 119.914 -0.005 0.000 2.357 95 V HA 0.313 4.432 4.120 -0.001 0.000 0.281 95 V C -0.497 175.608 176.094 0.018 0.000 1.015 95 V CA -0.727 61.591 62.300 0.030 0.000 0.827 95 V CB 1.434 33.288 31.823 0.051 0.000 1.018 95 V HN 0.861 nan 8.190 nan 0.000 0.432 96 V N 6.585 126.516 119.914 0.029 0.000 2.406 96 V HA 0.393 4.512 4.120 -0.001 0.000 0.272 96 V C 0.091 176.213 176.094 0.048 0.000 1.043 96 V CA -0.355 61.973 62.300 0.047 0.000 0.915 96 V CB 1.534 33.406 31.823 0.082 0.000 0.988 96 V HN 0.617 nan 8.190 nan 0.000 0.466 97 L N 5.168 126.423 121.223 0.053 0.000 2.257 97 L HA 0.518 4.857 4.340 -0.001 0.000 0.290 97 L C 1.025 177.940 176.870 0.076 0.000 1.044 97 L CA -0.255 54.614 54.840 0.049 0.000 0.810 97 L CB 0.971 43.056 42.059 0.043 0.000 1.193 97 L HN 0.746 nan 8.230 nan 0.000 0.425 98 G N 2.255 111.091 108.800 0.061 0.000 2.378 98 G HA2 0.370 4.329 3.960 -0.001 0.000 0.255 98 G HA3 0.370 4.329 3.960 -0.001 0.000 0.255 98 G C 0.792 175.747 174.900 0.093 0.000 1.270 98 G CA 0.144 45.293 45.100 0.082 0.000 0.876 98 G HN 0.779 nan 8.290 nan 0.000 0.521 99 G N 2.265 111.147 108.800 0.138 0.000 1.967 99 G HA2 0.033 3.993 3.960 -0.001 0.000 1.010 99 G HA3 0.033 3.993 3.960 -0.001 0.000 1.010 99 G C 0.452 175.425 174.900 0.121 0.000 1.140 99 G CA 0.721 45.905 45.100 0.141 0.000 1.465 99 G HN 1.026 nan 8.290 nan 0.000 0.792 100 D N -3.359 117.130 120.400 0.150 0.000 2.358 100 D HA 0.121 4.760 4.640 -0.001 0.000 0.244 100 D C 0.982 177.418 176.300 0.227 0.000 1.163 100 D CA -0.274 53.820 54.000 0.157 0.000 0.945 100 D CB 0.415 41.296 40.800 0.136 0.000 1.152 100 D HN 0.518 nan 8.370 nan 0.000 0.451 101 H N -0.860 118.294 119.070 0.140 0.000 2.567 101 H HA -0.081 4.474 4.556 -0.001 0.000 0.276 101 H C 1.553 177.004 175.328 0.206 0.000 1.016 101 H CA 0.529 56.675 56.048 0.163 0.000 1.186 101 H CB 0.397 30.281 29.762 0.203 0.000 1.351 101 H HN 0.507 nan 8.280 nan 0.000 0.605 102 S N -0.277 115.603 115.700 0.299 0.000 2.447 102 S HA -0.120 4.349 4.470 -0.001 0.000 0.233 102 S C 1.880 176.596 174.600 0.194 0.000 1.006 102 S CA 0.448 58.779 58.200 0.217 0.000 0.957 102 S CB -0.047 63.276 63.200 0.206 0.000 0.773 102 S HN 0.296 nan 8.310 nan 0.000 0.507 103 M N 1.611 121.331 119.600 0.201 0.000 2.632 103 M HA 0.242 4.722 4.480 -0.001 0.000 0.256 103 M C 2.222 178.637 176.300 0.192 0.000 1.080 103 M CA 0.610 55.986 55.300 0.127 0.000 1.084 103 M CB -1.825 30.839 32.600 0.107 0.000 1.439 103 M HN 0.582 nan 8.290 nan 0.000 0.509 104 A N 0.204 123.189 122.820 0.275 0.000 2.066 104 A HA -0.044 4.275 4.320 -0.001 0.000 0.218 104 A C 2.225 179.960 177.584 0.251 0.000 1.157 104 A CA 0.735 52.948 52.037 0.293 0.000 0.670 104 A CB -0.598 18.615 19.000 0.355 0.000 0.804 104 A HN 0.442 nan 8.150 nan 0.000 0.453 105 I N -0.300 120.410 120.570 0.233 0.000 2.127 105 I HA -0.229 3.940 4.170 -0.001 0.000 0.241 105 I C 2.705 178.995 176.117 0.287 0.000 1.075 105 I CA 1.418 62.855 61.300 0.229 0.000 1.334 105 I CB -0.600 37.526 38.000 0.210 0.000 1.040 105 I HN 0.385 nan 8.210 nan 0.000 0.405 106 G N -0.756 108.217 108.800 0.289 0.000 2.403 106 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.216 106 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.216 106 G C 1.758 176.784 174.900 0.210 0.000 1.154 106 G CA 0.913 46.184 45.100 0.285 0.000 0.784 106 G HN 0.367 nan 8.290 nan 0.000 0.538 107 S N 0.204 116.022 115.700 0.196 0.000 2.348 107 S HA -0.048 4.421 4.470 -0.001 0.000 0.221 107 S C 2.396 177.133 174.600 0.227 0.000 1.033 107 S CA 1.101 59.434 58.200 0.222 0.000 1.010 107 S CB -0.277 63.090 63.200 0.278 0.000 0.891 107 S HN 0.339 nan 8.310 nan 0.000 0.442 108 I N 0.912 121.544 120.570 0.103 0.000 2.315 108 I HA -0.103 4.066 4.170 -0.001 0.000 0.248 108 I C 2.566 178.742 176.117 0.098 0.000 1.117 108 I CA 0.902 62.166 61.300 -0.060 0.000 1.404 108 I CB -0.372 37.539 38.000 -0.149 0.000 1.071 108 I HN 0.275 nan 8.210 nan 0.000 0.419 109 S N 0.758 116.559 115.700 0.167 0.000 2.368 109 S HA -0.129 4.340 4.470 -0.001 0.000 0.225 109 S C 2.114 176.843 174.600 0.215 0.000 1.030 109 S CA 1.488 59.811 58.200 0.205 0.000 0.999 109 S CB -0.650 62.748 63.200 0.329 0.000 0.844 109 S HN 0.638 nan 8.310 nan 0.000 0.459 110 G N 0.059 108.991 108.800 0.220 0.000 2.408 110 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.217 110 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.217 110 G C 1.128 176.161 174.900 0.220 0.000 1.150 110 G CA 0.840 46.048 45.100 0.180 0.000 0.776 110 G HN 0.659 nan 8.290 nan 0.000 0.542 111 H N 0.464 119.617 119.070 0.139 0.000 2.353 111 H HA 0.067 4.622 4.556 -0.002 0.000 0.300 111 H C 2.732 178.152 175.328 0.154 0.000 1.090 111 H CA 0.797 56.952 56.048 0.179 0.000 1.327 111 H CB 0.137 30.053 29.762 0.257 0.000 1.383 111 H HN 0.349 nan 8.280 nan 0.000 0.508 112 A N 0.857 123.786 122.820 0.181 0.000 2.121 112 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 112 A C 2.252 179.885 177.584 0.082 0.000 1.154 112 A CA 0.780 52.862 52.037 0.077 0.000 0.679 112 A CB -0.300 18.728 19.000 0.047 0.000 0.795 112 A HN 0.448 nan 8.150 nan 0.000 0.458 113 R N -1.117 119.445 120.500 0.103 0.000 2.235 113 R HA 0.034 4.374 4.340 -0.001 0.000 0.213 113 R C 1.298 177.610 176.300 0.020 0.000 1.059 113 R CA 1.147 57.288 56.100 0.067 0.000 0.997 113 R CB -0.032 30.316 30.300 0.080 0.000 0.884 113 R HN 0.422 nan 8.270 nan 0.000 0.462 114 V N -1.417 118.500 119.914 0.005 0.000 3.151 114 V HA 0.019 4.138 4.120 -0.001 0.000 0.241 114 V C 0.029 175.918 176.094 -0.342 0.000 1.173 114 V CA 0.668 62.868 62.300 -0.165 0.000 1.154 114 V CB 0.189 31.897 31.823 -0.192 0.000 0.898 114 V HN 0.227 nan 8.190 nan 0.000 0.473 115 H N 1.009 120.141 119.070 0.104 0.000 2.348 115 H HA 0.261 4.816 4.556 -0.001 0.000 0.232 115 H C -1.866 173.448 175.328 -0.024 0.000 1.419 115 H CA -1.482 54.591 56.048 0.041 0.000 1.416 115 H CB 1.044 30.838 29.762 0.053 0.000 1.510 115 H HN 0.177 nan 8.280 nan 0.000 0.507 116 P HA -0.171 nan 4.420 nan 0.000 0.223 116 P C 0.585 177.898 177.300 0.022 0.000 1.144 116 P CA 1.112 64.231 63.100 0.033 0.000 0.783 116 P CB 0.447 32.162 31.700 0.025 0.000 0.771 117 D N -0.221 120.203 120.400 0.039 0.000 2.336 117 D HA 0.034 4.673 4.640 -0.001 0.000 0.228 117 D C 0.851 177.151 176.300 0.001 0.000 1.120 117 D CA -0.400 53.611 54.000 0.019 0.000 0.839 117 D CB -0.952 39.864 40.800 0.027 0.000 0.932 117 D HN 0.131 nan 8.370 nan 0.000 0.509 118 L N -0.771 120.439 121.223 -0.022 0.000 2.467 118 L HA 0.570 4.909 4.340 -0.001 0.000 0.270 118 L C -0.037 176.819 176.870 -0.023 0.000 1.205 118 L CA -1.050 53.750 54.840 -0.066 0.000 0.828 118 L CB 0.316 42.236 42.059 -0.231 0.000 1.101 118 L HN -0.006 nan 8.230 nan 0.000 0.479 119 A N 2.834 125.662 122.820 0.014 0.000 2.330 119 A HA 0.788 5.107 4.320 -0.001 0.000 0.327 119 A C -0.607 177.044 177.584 0.111 0.000 1.155 119 A CA -0.652 51.420 52.037 0.060 0.000 0.803 119 A CB 1.352 20.398 19.000 0.077 0.000 1.208 119 A HN 0.670 nan 8.150 nan 0.000 0.477 120 V N 3.312 123.301 119.914 0.124 0.000 2.435 120 V HA 0.405 4.524 4.120 -0.001 0.000 0.290 120 V C -0.308 175.898 176.094 0.187 0.000 1.030 120 V CA -0.171 62.240 62.300 0.185 0.000 0.881 120 V CB 1.297 33.222 31.823 0.170 0.000 0.983 120 V HN 0.723 nan 8.190 nan 0.000 0.445 121 I N 4.474 125.174 120.570 0.217 0.000 2.355 121 I HA 0.329 4.499 4.170 -0.001 0.000 0.288 121 I C -0.836 175.405 176.117 0.207 0.000 0.999 121 I CA -0.237 61.171 61.300 0.180 0.000 1.163 121 I CB 1.380 39.468 38.000 0.146 0.000 1.316 121 I HN 0.640 nan 8.210 nan 0.000 0.454 122 W N 8.178 129.468 121.300 -0.015 0.000 2.296 122 W HA 0.503 5.162 4.660 -0.001 0.000 0.316 122 W C -1.562 174.982 176.519 0.042 0.000 1.022 122 W CA -0.561 56.798 57.345 0.024 0.000 1.324 122 W CB 1.544 30.947 29.460 -0.096 0.000 1.227 122 W HN 0.084 nan 8.180 nan 0.000 0.409 123 V N 6.987 126.819 119.914 -0.136 0.000 2.383 123 V HA 0.353 4.472 4.120 -0.001 0.000 0.275 123 V C -0.129 175.856 176.094 -0.181 0.000 1.036 123 V CA 0.112 62.225 62.300 -0.312 0.000 0.889 123 V CB 1.223 32.392 31.823 -1.090 0.000 0.985 123 V HN 0.472 nan 8.190 nan 0.000 0.459 124 D N 3.057 123.508 120.400 0.085 0.000 2.720 124 D HA 0.364 5.003 4.640 -0.001 0.000 0.239 124 D C 0.327 176.700 176.300 0.122 0.000 1.218 124 D CA 0.014 54.138 54.000 0.207 0.000 0.748 124 D CB 2.347 43.486 40.800 0.564 0.000 1.387 124 D HN 0.431 nan 8.370 nan 0.000 0.438 125 A N 1.449 124.262 122.820 -0.012 0.000 2.169 125 A HA 0.117 4.436 4.320 -0.001 0.000 0.212 125 A C 0.280 177.617 177.584 -0.413 0.000 1.153 125 A CA 1.058 52.940 52.037 -0.257 0.000 0.756 125 A CB -0.320 18.426 19.000 -0.424 0.000 0.813 125 A HN 0.529 nan 8.150 nan 0.000 0.471 126 H N -2.607 116.541 119.070 0.129 0.000 2.670 126 H HA 0.428 4.983 4.556 -0.001 0.000 0.361 126 H C 1.224 176.567 175.328 0.024 0.000 1.169 126 H CA 0.065 56.154 56.048 0.068 0.000 1.198 126 H CB 1.309 31.141 29.762 0.117 0.000 1.700 126 H HN 0.112 nan 8.280 nan 0.000 0.542 127 T N -2.743 111.773 114.554 -0.063 0.000 3.054 127 T HA -0.018 4.331 4.350 -0.001 0.000 0.259 127 T C 0.156 174.755 174.700 -0.169 0.000 1.092 127 T CA 0.330 62.181 62.100 -0.415 0.000 1.121 127 T CB -0.177 68.335 68.868 -0.593 0.000 0.912 127 T HN 0.665 nan 8.240 nan 0.000 0.489 128 D N 0.361 120.758 120.400 -0.004 0.000 2.701 128 D HA -0.148 4.491 4.640 -0.001 0.000 0.235 128 D C 0.088 176.323 176.300 -0.110 0.000 1.155 128 D CA 0.370 54.370 54.000 -0.001 0.000 0.649 128 D CB -1.589 39.284 40.800 0.122 0.000 1.050 128 D HN 0.579 nan 8.370 nan 0.000 0.425 129 I N -0.815 119.687 120.570 -0.114 0.000 3.936 129 I HA 0.016 4.185 4.170 -0.001 0.000 0.330 129 I C 0.297 176.349 176.117 -0.108 0.000 1.509 129 I CA -0.286 60.943 61.300 -0.119 0.000 1.126 129 I CB 0.150 38.084 38.000 -0.111 0.000 1.115 129 I HN -0.105 nan 8.210 nan 0.000 0.424 130 N N 1.910 120.554 118.700 -0.093 0.000 2.479 130 N HA 0.101 4.840 4.740 -0.001 0.000 0.257 130 N C 0.189 175.592 175.510 -0.178 0.000 1.232 130 N CA 0.503 53.492 53.050 -0.102 0.000 0.920 130 N CB 1.098 39.542 38.487 -0.072 0.000 1.105 130 N HN 0.257 nan 8.380 nan 0.000 0.444 131 T N -1.313 113.100 114.554 -0.235 0.000 2.923 131 T HA 0.393 4.742 4.350 -0.001 0.000 0.281 131 T C -1.943 172.548 174.700 -0.348 0.000 0.995 131 T CA -1.734 60.073 62.100 -0.488 0.000 0.985 131 T CB 1.719 70.308 68.868 -0.465 0.000 1.114 131 T HN 0.115 nan 8.240 nan 0.000 0.548 132 P HA 0.081 nan 4.420 nan 0.000 0.223 132 P C 1.150 178.405 177.300 -0.074 0.000 1.144 132 P CA 0.828 63.842 63.100 -0.143 0.000 0.783 132 P CB -0.044 31.644 31.700 -0.020 0.000 0.771 133 L N -2.115 119.061 121.223 -0.078 0.000 2.463 133 L HA 0.060 4.400 4.340 -0.001 0.000 0.219 133 L C 2.103 178.941 176.870 -0.054 0.000 1.088 133 L CA 1.384 56.199 54.840 -0.041 0.000 0.849 133 L CB -0.848 41.211 42.059 0.000 0.000 1.012 133 L HN 0.091 nan 8.230 nan 0.000 0.468 134 T N -5.227 109.285 114.554 -0.070 0.000 3.037 134 T HA -0.018 4.331 4.350 -0.001 0.000 0.252 134 T C 1.126 175.792 174.700 -0.056 0.000 1.073 134 T CA 0.065 62.129 62.100 -0.060 0.000 1.091 134 T CB -0.157 68.678 68.868 -0.054 0.000 0.935 134 T HN 0.042 nan 8.240 nan 0.000 0.488 135 T N 1.654 116.170 114.554 -0.062 0.000 2.946 135 T HA 0.169 4.518 4.350 -0.001 0.000 0.311 135 T C 0.972 175.649 174.700 -0.037 0.000 1.063 135 T CA 0.158 62.230 62.100 -0.047 0.000 1.139 135 T CB 0.426 69.268 68.868 -0.043 0.000 0.994 135 T HN 0.317 nan 8.240 nan 0.000 0.547 136 S N 1.999 117.681 115.700 -0.030 0.000 2.511 136 S HA 0.060 4.529 4.470 -0.001 0.000 0.214 136 S C 2.013 176.601 174.600 -0.020 0.000 0.997 136 S CA 0.281 58.466 58.200 -0.025 0.000 0.908 136 S CB 0.315 63.501 63.200 -0.023 0.000 0.803 136 S HN 0.864 nan 8.310 nan 0.000 0.504 137 S N 0.179 115.869 115.700 -0.017 0.000 2.564 137 S HA 0.462 4.931 4.470 -0.001 0.000 0.231 137 S C 1.615 176.213 174.600 -0.003 0.000 1.067 137 S CA 0.664 58.858 58.200 -0.011 0.000 0.908 137 S CB 0.040 63.234 63.200 -0.011 0.000 0.809 137 S HN 0.707 nan 8.310 nan 0.000 0.491 138 G N 2.016 110.815 108.800 -0.002 0.000 2.176 138 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.253 138 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.253 138 G C -0.330 174.586 174.900 0.027 0.000 0.979 138 G CA -0.041 45.067 45.100 0.014 0.000 0.641 138 G HN 0.522 nan 8.290 nan 0.000 0.530 139 N N 0.563 119.273 118.700 0.016 0.000 2.452 139 N HA 0.328 5.067 4.740 -0.001 0.000 0.266 139 N C 1.573 177.101 175.510 0.031 0.000 1.175 139 N CA -0.105 52.959 53.050 0.024 0.000 0.945 139 N CB 1.183 39.676 38.487 0.011 0.000 1.063 139 N HN 0.225 nan 8.380 nan 0.000 0.472 140 L N 1.418 122.670 121.223 0.049 0.000 2.376 140 L HA -0.074 4.265 4.340 -0.001 0.000 0.219 140 L C 2.080 178.984 176.870 0.056 0.000 1.133 140 L CA 0.527 55.387 54.840 0.033 0.000 0.816 140 L CB -0.150 41.933 42.059 0.040 0.000 0.933 140 L HN 0.589 nan 8.230 nan 0.000 0.449 141 A N -0.127 122.745 122.820 0.086 0.000 2.121 141 A HA -0.016 4.304 4.320 -0.001 0.000 0.218 141 A C 2.046 179.700 177.584 0.117 0.000 1.154 141 A CA 1.317 53.434 52.037 0.132 0.000 0.679 141 A CB -0.572 18.506 19.000 0.130 0.000 0.795 141 A HN 0.411 nan 8.150 nan 0.000 0.458 142 G N -1.621 107.212 108.800 0.056 0.000 3.337 142 G HA2 0.310 4.269 3.960 -0.001 0.000 0.246 142 G HA3 0.310 4.269 3.960 -0.001 0.000 0.246 142 G C 0.809 175.716 174.900 0.012 0.000 1.131 142 G CA 0.112 45.228 45.100 0.027 0.000 0.773 142 G HN 0.559 nan 8.290 nan 0.000 0.544 143 Q N -0.569 119.250 119.800 0.030 0.000 2.140 143 Q HA 0.091 4.430 4.340 -0.001 0.000 0.227 143 Q C -1.367 174.695 176.000 0.104 0.000 0.798 143 Q CA -0.835 54.991 55.803 0.038 0.000 0.987 143 Q CB 1.041 29.829 28.738 0.084 0.000 1.161 143 Q HN 0.214 nan 8.270 nan 0.000 0.480 144 P HA -0.213 nan 4.420 nan 0.000 0.216 144 P C 1.384 178.724 177.300 0.067 0.000 1.157 144 P CA 1.310 64.472 63.100 0.103 0.000 0.880 144 P CB 0.115 31.931 31.700 0.193 0.000 0.791 145 V N -0.270 119.563 119.914 -0.136 0.000 2.594 145 V HA -0.221 3.898 4.120 -0.001 0.000 0.253 145 V C 2.435 178.484 176.094 -0.075 0.000 1.069 145 V CA 1.973 64.143 62.300 -0.217 0.000 1.082 145 V CB -1.812 29.752 31.823 -0.433 0.000 0.680 145 V HN 0.116 nan 8.190 nan 0.000 0.469 146 A N -0.548 122.241 122.820 -0.051 0.000 1.969 146 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 146 A C 1.919 179.460 177.584 -0.071 0.000 1.169 146 A CA 1.541 53.505 52.037 -0.121 0.000 0.635 146 A CB -0.584 18.213 19.000 -0.338 0.000 0.810 146 A HN 0.500 nan 8.150 nan 0.000 0.445 147 F N -0.709 119.199 119.950 -0.070 0.000 2.615 147 F HA 0.185 4.711 4.527 -0.001 0.000 0.297 147 F C 1.753 177.556 175.800 0.004 0.000 1.124 147 F CA 0.573 58.582 58.000 0.015 0.000 1.451 147 F CB 0.001 38.955 39.000 -0.078 0.000 1.103 147 F HN 0.084 nan 8.300 nan 0.000 0.569 148 L N -0.871 120.438 121.223 0.142 0.000 2.408 148 L HA 0.117 4.456 4.340 -0.001 0.000 0.215 148 L C 0.476 177.358 176.870 0.021 0.000 1.081 148 L CA 0.150 55.032 54.840 0.070 0.000 0.840 148 L CB -0.028 42.063 42.059 0.053 0.000 1.002 148 L HN -0.093 nan 8.230 nan 0.000 0.468 149 L N 0.634 121.861 121.223 0.006 0.000 2.331 149 L HA 0.103 4.442 4.340 -0.001 0.000 0.278 149 L C 1.227 178.090 176.870 -0.012 0.000 1.106 149 L CA -0.066 54.768 54.840 -0.011 0.000 0.824 149 L CB 1.193 43.239 42.059 -0.022 0.000 1.142 149 L HN 0.081 nan 8.230 nan 0.000 0.443 150 K N 1.778 122.166 120.400 -0.019 0.000 2.097 150 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 150 K C 1.363 177.942 176.600 -0.036 0.000 1.049 150 K CA 1.314 57.583 56.287 -0.030 0.000 0.933 150 K CB 0.126 32.610 32.500 -0.025 0.000 0.717 150 K HN 0.521 nan 8.250 nan 0.000 0.442 151 E N 0.771 120.955 120.200 -0.027 0.000 2.333 151 E HA -0.090 4.259 4.350 -0.001 0.000 0.198 151 E C 1.238 177.823 176.600 -0.024 0.000 1.007 151 E CA 0.723 57.106 56.400 -0.027 0.000 0.845 151 E CB 0.028 29.713 29.700 -0.024 0.000 0.766 151 E HN 0.238 nan 8.360 nan 0.000 0.507 152 L N 0.132 121.347 121.223 -0.013 0.000 2.640 152 L HA 0.148 4.487 4.340 -0.001 0.000 0.230 152 L C 0.757 177.585 176.870 -0.071 0.000 1.123 152 L CA -0.272 54.580 54.840 0.020 0.000 0.900 152 L CB 0.131 42.252 42.059 0.104 0.000 1.146 152 L HN -0.071 nan 8.230 nan 0.000 0.484 153 K N 0.948 121.271 120.400 -0.128 0.000 2.447 153 K HA 0.171 4.490 4.320 -0.001 0.000 0.281 153 K C 1.131 177.564 176.600 -0.278 0.000 1.031 153 K CA 0.947 57.087 56.287 -0.244 0.000 1.019 153 K CB 0.380 32.783 32.500 -0.161 0.000 0.918 153 K HN 0.204 nan 8.250 nan 0.000 0.476 154 G N 3.706 112.239 108.800 -0.444 0.000 2.162 154 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.260 154 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.260 154 G C 0.620 175.357 174.900 -0.271 0.000 0.976 154 G CA 0.217 45.116 45.100 -0.334 0.000 0.655 154 G HN 0.649 nan 8.290 nan 0.000 0.533 155 K N -0.518 119.710 120.400 -0.287 0.000 2.426 155 K HA 0.317 4.636 4.320 -0.001 0.000 0.193 155 K C 0.564 177.207 176.600 0.072 0.000 1.028 155 K CA 0.817 57.074 56.287 -0.050 0.000 1.047 155 K CB -0.084 32.460 32.500 0.074 0.000 0.821 155 K HN 0.793 nan 8.250 nan 0.000 0.513 156 F N -0.334 119.554 119.950 -0.103 0.000 2.654 156 F HA 0.522 5.048 4.527 -0.001 0.000 0.308 156 F C -2.863 172.907 175.800 -0.051 0.000 1.108 156 F CA -3.055 54.893 58.000 -0.086 0.000 0.957 156 F CB 0.263 39.178 39.000 -0.141 0.000 1.309 156 F HN -0.263 nan 8.300 nan 0.000 0.446 157 P HA 0.057 nan 4.420 nan 0.000 0.269 157 P C -0.834 176.556 177.300 0.150 0.000 1.215 157 P CA -0.073 63.135 63.100 0.178 0.000 0.780 157 P CB 0.736 32.653 31.700 0.361 0.000 0.898 158 D N 1.051 121.459 120.400 0.013 0.000 2.401 158 D HA 0.089 4.729 4.640 -0.001 0.000 0.254 158 D C 0.155 176.336 176.300 -0.199 0.000 1.192 158 D CA 0.186 54.147 54.000 -0.064 0.000 0.885 158 D CB 0.585 41.343 40.800 -0.071 0.000 1.147 158 D HN 0.034 nan 8.370 nan 0.000 0.478 159 V N 5.088 124.941 119.914 -0.102 0.000 2.498 159 V HA 0.161 4.281 4.120 -0.001 0.000 0.279 159 V C -1.925 174.115 176.094 -0.092 0.000 1.048 159 V CA -1.617 60.502 62.300 -0.302 0.000 0.967 159 V CB 1.169 33.057 31.823 0.108 0.000 0.988 159 V HN 0.358 nan 8.190 nan 0.000 0.473 160 P HA 0.214 nan 4.420 nan 0.000 0.263 160 P C 0.903 178.299 177.300 0.161 0.000 1.195 160 P CA 1.397 64.475 63.100 -0.037 0.000 0.762 160 P CB 0.497 32.163 31.700 -0.057 0.000 0.799 161 G N 1.819 110.688 108.800 0.115 0.000 2.176 161 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.232 161 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.232 161 G C 0.368 175.225 174.900 -0.072 0.000 0.986 161 G CA -0.374 44.737 45.100 0.018 0.000 0.643 161 G HN 0.452 nan 8.290 nan 0.000 0.522 162 F N 1.681 121.690 119.950 0.098 0.000 2.683 162 F HA 0.273 4.799 4.527 -0.002 0.000 0.306 162 F C 2.159 177.813 175.800 -0.243 0.000 1.102 162 F CA 0.637 58.576 58.000 -0.103 0.000 1.244 162 F CB 0.625 39.632 39.000 0.012 0.000 1.029 162 F HN 0.218 nan 8.300 nan 0.000 0.545 163 S N 0.549 116.299 115.700 0.084 0.000 2.419 163 S HA -0.214 4.255 4.470 -0.001 0.000 0.233 163 S C 1.865 176.477 174.600 0.021 0.000 1.016 163 S CA 1.051 59.278 58.200 0.045 0.000 0.974 163 S CB -0.937 62.311 63.200 0.081 0.000 0.786 163 S HN 0.691 nan 8.310 nan 0.000 0.492 164 W N 2.041 123.374 121.300 0.055 0.000 2.525 164 W HA 0.278 4.937 4.660 -0.002 0.000 0.259 164 W C -0.252 176.309 176.519 0.071 0.000 1.253 164 W CA -0.323 57.046 57.345 0.039 0.000 1.262 164 W CB -1.040 28.421 29.460 0.001 0.000 1.122 164 W HN -0.000 nan 8.180 nan 0.000 0.607 165 V N 3.120 122.558 119.914 -0.794 0.000 2.614 165 V HA 0.194 4.313 4.120 -0.001 0.000 0.291 165 V C 0.230 176.194 176.094 -0.217 0.000 1.049 165 V CA 0.521 62.411 62.300 -0.684 0.000 1.038 165 V CB 1.066 32.473 31.823 -0.694 0.000 0.980 165 V HN -0.041 nan 8.190 nan 0.000 0.481 166 T N 6.485 120.973 114.554 -0.110 0.000 2.847 166 T HA 0.365 4.714 4.350 -0.001 0.000 0.291 166 T C -2.575 172.109 174.700 -0.027 0.000 0.998 166 T CA -1.119 60.954 62.100 -0.044 0.000 0.967 166 T CB 1.524 70.392 68.868 0.001 0.000 0.954 166 T HN 0.454 nan 8.240 nan 0.000 0.441 167 P HA 0.056 nan 4.420 nan 0.000 0.255 167 P C 0.362 177.661 177.300 -0.001 0.000 1.161 167 P CA 0.149 63.241 63.100 -0.013 0.000 0.768 167 P CB 0.353 32.035 31.700 -0.030 0.000 0.746 168 A N 5.679 128.506 122.820 0.012 0.000 1.861 168 A HA 0.039 4.358 4.320 -0.001 0.000 0.212 168 A C 1.082 178.667 177.584 0.002 0.000 1.199 168 A CA 1.077 53.123 52.037 0.015 0.000 0.613 168 A CB -0.458 18.558 19.000 0.027 0.000 0.846 168 A HN 0.611 nan 8.150 nan 0.000 0.446 169 I N -1.587 118.981 120.570 -0.003 0.000 2.797 169 I HA 0.609 4.778 4.170 -0.001 0.000 0.307 169 I C -0.073 176.036 176.117 -0.012 0.000 1.033 169 I CA -0.731 60.563 61.300 -0.009 0.000 1.071 169 I CB 1.172 39.165 38.000 -0.011 0.000 1.255 169 I HN 0.202 nan 8.210 nan 0.000 0.445 170 S N 2.908 118.601 115.700 -0.011 0.000 2.646 170 S HA 0.613 5.082 4.470 -0.001 0.000 0.276 170 S C 1.208 175.805 174.600 -0.004 0.000 1.222 170 S CA -0.056 58.138 58.200 -0.010 0.000 1.014 170 S CB 1.510 64.704 63.200 -0.011 0.000 0.991 170 S HN 1.107 nan 8.310 nan 0.000 0.533 171 A N 1.520 124.338 122.820 -0.003 0.000 2.084 171 A HA -0.078 4.241 4.320 -0.001 0.000 0.221 171 A C 1.895 179.509 177.584 0.050 0.000 1.161 171 A CA 1.686 53.728 52.037 0.009 0.000 0.653 171 A CB -0.778 18.225 19.000 0.005 0.000 0.802 171 A HN 0.754 nan 8.150 nan 0.000 0.457 172 K N 0.220 120.651 120.400 0.051 0.000 2.487 172 K HA 0.025 4.345 4.320 -0.001 0.000 0.192 172 K C -0.014 176.634 176.600 0.080 0.000 1.027 172 K CA 0.630 56.972 56.287 0.091 0.000 1.054 172 K CB 0.123 32.635 32.500 0.020 0.000 0.824 172 K HN 0.422 nan 8.250 nan 0.000 0.510 173 D N -0.131 120.304 120.400 0.058 0.000 2.501 173 D HA 0.132 4.771 4.640 -0.001 0.000 0.226 173 D C -0.434 175.913 176.300 0.077 0.000 1.198 173 D CA 0.035 54.066 54.000 0.050 0.000 0.830 173 D CB 0.546 41.353 40.800 0.011 0.000 1.014 173 D HN 0.170 nan 8.370 nan 0.000 0.496 174 I N 0.244 120.871 120.570 0.094 0.000 2.686 174 I HA 0.331 4.500 4.170 -0.001 0.000 0.295 174 I C -1.686 174.450 176.117 0.032 0.000 1.114 174 I CA -0.774 60.535 61.300 0.015 0.000 1.038 174 I CB 2.415 40.323 38.000 -0.154 0.000 1.238 174 I HN -0.395 nan 8.210 nan 0.000 0.420 175 V N 7.202 127.137 119.914 0.035 0.000 2.531 175 V HA 0.426 4.545 4.120 -0.001 0.000 0.301 175 V C -1.144 175.007 176.094 0.094 0.000 1.034 175 V CA -0.486 61.867 62.300 0.087 0.000 0.865 175 V CB 1.743 33.686 31.823 0.199 0.000 0.995 175 V HN 0.535 nan 8.190 nan 0.000 0.424 176 Y N 4.589 125.011 120.300 0.203 0.000 2.334 176 Y HA 0.687 5.236 4.550 -0.002 0.000 0.328 176 Y C 0.248 176.303 175.900 0.259 0.000 1.130 176 Y CA -0.656 57.583 58.100 0.232 0.000 1.163 176 Y CB 1.547 40.105 38.460 0.163 0.000 1.207 176 Y HN 0.411 nan 8.280 nan 0.000 0.471 177 I N 1.577 122.373 120.570 0.376 0.000 2.512 177 I HA 0.448 4.617 4.170 -0.001 0.000 0.287 177 I C 0.391 176.598 176.117 0.150 0.000 1.069 177 I CA -0.437 61.005 61.300 0.238 0.000 1.056 177 I CB 2.053 40.102 38.000 0.083 0.000 1.229 177 I HN 0.821 nan 8.210 nan 0.000 0.429 178 G N 5.170 114.053 108.800 0.139 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 0.131 175.058 174.900 0.046 0.000 0.995 178 G CA -0.711 44.435 45.100 0.076 0.000 0.651 178 G HN 0.457 nan 8.290 nan 0.000 0.511 179 L N 0.549 121.802 121.223 0.049 0.000 2.559 179 L HA 0.320 4.659 4.340 -0.001 0.000 0.282 179 L C 1.695 178.530 176.870 -0.058 0.000 1.232 179 L CA 1.374 56.185 54.840 -0.048 0.000 0.885 179 L CB 0.276 42.258 42.059 -0.128 0.000 1.131 179 L HN 0.604 nan 8.230 nan 0.000 0.498 180 R N 0.117 120.554 120.500 -0.106 0.000 2.395 180 R HA 0.168 4.507 4.340 -0.001 0.000 0.280 180 R C -0.734 175.510 176.300 -0.094 0.000 0.742 180 R CA -0.420 55.630 56.100 -0.083 0.000 0.969 180 R CB 0.099 30.367 30.300 -0.053 0.000 1.679 180 R HN 0.501 nan 8.270 nan 0.000 0.480 181 D N 1.336 121.664 120.400 -0.120 0.000 2.586 181 D HA 0.215 4.854 4.640 -0.001 0.000 0.254 181 D C -1.410 174.904 176.300 0.023 0.000 1.248 181 D CA -0.263 53.714 54.000 -0.039 0.000 0.843 181 D CB 1.597 42.382 40.800 -0.025 0.000 1.332 181 D HN 0.051 nan 8.370 nan 0.000 0.523 182 V N 2.359 122.253 119.914 -0.033 0.000 2.417 182 V HA 0.395 4.514 4.120 -0.001 0.000 0.291 182 V C 0.359 176.439 176.094 -0.023 0.000 1.024 182 V CA -0.916 61.359 62.300 -0.041 0.000 0.861 182 V CB 1.718 33.480 31.823 -0.103 0.000 0.985 182 V HN 0.304 nan 8.190 nan 0.000 0.436 183 D N 5.674 126.071 120.400 -0.005 0.000 2.357 183 D HA 0.187 4.826 4.640 -0.001 0.000 0.242 183 D C -1.475 174.833 176.300 0.012 0.000 1.153 183 D CA -1.504 52.494 54.000 -0.004 0.000 0.918 183 D CB 1.259 42.056 40.800 -0.006 0.000 1.181 183 D HN 0.232 nan 8.370 nan 0.000 0.435 184 P HA -0.102 nan 4.420 nan 0.000 0.215 184 P C 1.372 178.723 177.300 0.084 0.000 1.157 184 P CA 1.518 64.641 63.100 0.039 0.000 0.868 184 P CB 0.165 31.866 31.700 0.002 0.000 0.788 185 G N -0.173 108.649 108.800 0.036 0.000 2.422 185 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.218 185 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.218 185 G C 1.437 176.385 174.900 0.081 0.000 1.146 185 G CA 0.630 45.757 45.100 0.045 0.000 0.769 185 G HN 0.294 nan 8.290 nan 0.000 0.547 186 E N -0.655 119.563 120.200 0.030 0.000 2.106 186 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 186 E C 2.141 178.725 176.600 -0.028 0.000 0.984 186 E CA 0.538 56.927 56.400 -0.019 0.000 0.806 186 E CB -0.274 29.390 29.700 -0.061 0.000 0.750 186 E HN 0.556 nan 8.360 nan 0.000 0.458 187 H N -0.186 118.842 119.070 -0.069 0.000 2.357 187 H HA -0.174 4.381 4.556 -0.002 0.000 0.301 187 H C 2.012 177.319 175.328 -0.034 0.000 1.082 187 H CA 1.521 57.511 56.048 -0.097 0.000 1.342 187 H CB -0.018 29.698 29.762 -0.077 0.000 1.389 187 H HN 0.228 nan 8.280 nan 0.000 0.511 188 Y N 1.220 121.474 120.300 -0.077 0.000 2.181 188 Y HA -0.183 4.366 4.550 -0.001 0.000 0.288 188 Y C 2.528 178.354 175.900 -0.123 0.000 1.146 188 Y CA 1.684 59.729 58.100 -0.092 0.000 1.164 188 Y CB -0.527 37.916 38.460 -0.028 0.000 0.982 188 Y HN 0.119 nan 8.280 nan 0.000 0.515 189 I N 0.678 121.215 120.570 -0.056 0.000 2.179 189 I HA -0.309 3.860 4.170 -0.001 0.000 0.242 189 I C 2.517 178.519 176.117 -0.192 0.000 1.088 189 I CA 1.942 63.168 61.300 -0.123 0.000 1.357 189 I CB -0.570 37.416 38.000 -0.023 0.000 1.051 189 I HN 0.398 nan 8.210 nan 0.000 0.409 190 I N -1.191 119.258 120.570 -0.201 0.000 2.394 190 I HA -0.192 3.978 4.170 -0.001 0.000 0.251 190 I C 2.298 178.307 176.117 -0.179 0.000 1.136 190 I CA 1.374 62.573 61.300 -0.168 0.000 1.425 190 I CB -0.478 37.385 38.000 -0.227 0.000 1.079 190 I HN 0.074 nan 8.210 nan 0.000 0.425 191 K N 1.377 121.588 120.400 -0.314 0.000 2.062 191 K HA -0.012 4.307 4.320 -0.001 0.000 0.205 191 K C 2.167 178.615 176.600 -0.252 0.000 1.051 191 K CA 1.799 57.923 56.287 -0.272 0.000 0.941 191 K CB -0.872 31.405 32.500 -0.371 0.000 0.719 191 K HN 0.374 nan 8.250 nan 0.000 0.440 192 T N 1.903 116.228 114.554 -0.381 0.000 2.821 192 T HA -0.075 4.274 4.350 -0.001 0.000 0.267 192 T C 1.608 176.185 174.700 -0.205 0.000 1.046 192 T CA 0.884 62.763 62.100 -0.368 0.000 1.139 192 T CB -0.047 68.448 68.868 -0.622 0.000 0.871 192 T HN -0.045 nan 8.240 nan 0.000 0.454 193 L N 0.426 121.550 121.223 -0.164 0.000 2.599 193 L HA 0.347 4.686 4.340 -0.001 0.000 0.230 193 L C 1.797 178.637 176.870 -0.050 0.000 1.141 193 L CA 0.499 55.286 54.840 -0.087 0.000 0.877 193 L CB -0.981 41.040 42.059 -0.063 0.000 1.009 193 L HN 0.440 nan 8.230 nan 0.000 0.447 194 G N 0.390 109.155 108.800 -0.060 0.000 2.273 194 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.280 194 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.280 194 G C 0.409 175.311 174.900 0.003 0.000 1.047 194 G CA 0.127 45.208 45.100 -0.032 0.000 0.869 194 G HN 0.319 nan 8.290 nan 0.000 0.502 195 I N -0.317 120.271 120.570 0.031 0.000 2.588 195 I HA 0.222 4.391 4.170 -0.001 0.000 0.283 195 I C 0.854 176.997 176.117 0.044 0.000 1.119 195 I CA -0.490 60.857 61.300 0.078 0.000 1.419 195 I CB 0.936 39.024 38.000 0.147 0.000 1.394 195 I HN 0.052 nan 8.210 nan 0.000 0.562 196 K N 6.944 127.282 120.400 -0.103 0.000 2.276 196 K HA 0.288 4.607 4.320 -0.001 0.000 0.283 196 K C -1.250 175.243 176.600 -0.178 0.000 1.044 196 K CA 0.068 56.098 56.287 -0.429 0.000 0.944 196 K CB 0.372 32.267 32.500 -1.007 0.000 1.012 196 K HN 0.422 nan 8.250 nan 0.000 0.472 197 Y N 1.057 121.137 120.300 -0.367 0.000 2.581 197 Y HA 0.605 5.154 4.550 -0.002 0.000 0.337 197 Y C -1.549 174.072 175.900 -0.466 0.000 1.108 197 Y CA -1.591 56.395 58.100 -0.189 0.000 1.033 197 Y CB 0.995 39.438 38.460 -0.027 0.000 1.318 197 Y HN 0.308 nan 8.280 nan 0.000 0.459 198 F N 2.407 122.473 119.950 0.193 0.000 2.552 198 F HA 0.517 5.043 4.527 -0.000 0.000 0.369 198 F C 0.411 176.314 175.800 0.173 0.000 1.112 198 F CA -0.688 57.373 58.000 0.102 0.000 1.129 198 F CB 1.501 40.511 39.000 0.017 0.000 1.360 198 F HN 0.733 nan 8.300 nan 0.000 0.473 199 S N 2.267 118.174 115.700 0.345 0.000 2.641 199 S HA 0.208 4.678 4.470 -0.001 0.000 0.261 199 S C 1.442 176.134 174.600 0.153 0.000 1.257 199 S CA -0.767 57.552 58.200 0.199 0.000 0.983 199 S CB 0.749 64.035 63.200 0.144 0.000 0.990 199 S HN 0.495 nan 8.310 nan 0.000 0.572 200 M N 0.749 120.403 119.600 0.090 0.000 2.279 200 M HA -0.063 4.416 4.480 -0.001 0.000 0.264 200 M C 2.137 178.481 176.300 0.074 0.000 1.062 200 M CA 1.355 56.699 55.300 0.073 0.000 1.099 200 M CB -2.329 30.299 32.600 0.046 0.000 1.394 200 M HN 0.821 nan 8.290 nan 0.000 0.426 201 T N 0.378 114.978 114.554 0.077 0.000 2.708 201 T HA -0.141 4.208 4.350 -0.001 0.000 0.266 201 T C 1.706 176.454 174.700 0.080 0.000 1.037 201 T CA 1.494 63.634 62.100 0.067 0.000 1.146 201 T CB -0.067 68.841 68.868 0.066 0.000 0.865 201 T HN 0.317 nan 8.240 nan 0.000 0.435 202 E N 0.531 120.801 120.200 0.118 0.000 2.152 202 E HA -0.014 4.335 4.350 -0.001 0.000 0.192 202 E C 2.264 178.949 176.600 0.141 0.000 0.983 202 E CA 0.346 56.834 56.400 0.146 0.000 0.818 202 E CB -0.421 29.413 29.700 0.223 0.000 0.758 202 E HN 0.254 nan 8.360 nan 0.000 0.467 203 V N 1.470 121.457 119.914 0.121 0.000 2.427 203 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 203 V C 1.433 177.547 176.094 0.033 0.000 1.051 203 V CA 1.824 64.159 62.300 0.059 0.000 1.048 203 V CB -0.410 31.443 31.823 0.050 0.000 0.666 203 V HN 0.213 nan 8.190 nan 0.000 0.456 204 D N 0.059 120.484 120.400 0.042 0.000 2.117 204 D HA -0.167 4.472 4.640 -0.001 0.000 0.198 204 D C 2.151 178.464 176.300 0.022 0.000 0.982 204 D CA 1.410 55.427 54.000 0.028 0.000 0.828 204 D CB -0.170 40.648 40.800 0.031 0.000 0.967 204 D HN 0.425 nan 8.370 nan 0.000 0.464 205 K N 0.473 120.892 120.400 0.033 0.000 2.025 205 K HA -0.075 4.244 4.320 -0.001 0.000 0.207 205 K C 2.109 178.721 176.600 0.020 0.000 1.049 205 K CA 0.879 57.183 56.287 0.028 0.000 0.933 205 K CB -0.029 32.493 32.500 0.036 0.000 0.714 205 K HN 0.112 nan 8.250 nan 0.000 0.438 206 L N -0.380 120.859 121.223 0.026 0.000 2.298 206 L HA 0.224 4.563 4.340 -0.001 0.000 0.209 206 L C 0.820 177.674 176.870 -0.026 0.000 1.084 206 L CA 0.248 55.093 54.840 0.009 0.000 0.816 206 L CB -0.037 42.039 42.059 0.028 0.000 0.967 206 L HN 0.488 nan 8.230 nan 0.000 0.460 207 G N 0.348 109.126 108.800 -0.037 0.000 2.719 207 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.686 207 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.686 207 G C 0.013 174.844 174.900 -0.114 0.000 1.201 207 G CA -0.271 44.785 45.100 -0.074 0.000 0.768 207 G HN -0.004 nan 8.290 nan 0.000 0.629 208 I N 2.205 122.684 120.570 -0.151 0.000 2.454 208 I HA 0.055 4.224 4.170 -0.001 0.000 0.254 208 I C 2.532 178.540 176.117 -0.181 0.000 1.156 208 I CA 2.976 64.177 61.300 -0.165 0.000 1.433 208 I CB -0.561 37.348 38.000 -0.153 0.000 1.082 208 I HN 0.922 nan 8.210 nan 0.000 0.432 209 G N -0.079 108.557 108.800 -0.273 0.000 2.433 209 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.216 209 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.216 209 G C 1.741 176.614 174.900 -0.044 0.000 1.186 209 G CA 0.995 46.005 45.100 -0.150 0.000 0.779 209 G HN 0.321 nan 8.290 nan 0.000 0.543 210 K N 0.268 120.619 120.400 -0.083 0.000 2.148 210 K HA 0.052 4.371 4.320 -0.001 0.000 0.204 210 K C 2.488 178.986 176.600 -0.170 0.000 1.050 210 K CA 0.893 57.136 56.287 -0.073 0.000 0.942 210 K CB -0.593 31.882 32.500 -0.042 0.000 0.724 210 K HN 0.166 nan 8.250 nan 0.000 0.446 211 V N 0.754 120.504 119.914 -0.273 0.000 2.287 211 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 211 V C 2.287 177.976 176.094 -0.674 0.000 1.053 211 V CA 1.785 63.701 62.300 -0.640 0.000 1.027 211 V CB -0.438 31.046 31.823 -0.565 0.000 0.646 211 V HN 0.354 nan 8.190 nan 0.000 0.447 212 M N -0.835 118.524 119.600 -0.400 0.000 2.175 212 M HA -0.116 4.363 4.480 -0.001 0.000 0.264 212 M C 2.094 178.082 176.300 -0.520 0.000 1.063 212 M CA 1.342 56.321 55.300 -0.534 0.000 1.119 212 M CB -1.255 31.171 32.600 -0.291 0.000 1.377 212 M HN 0.437 nan 8.290 nan 0.000 0.415 213 E N 0.228 120.312 120.200 -0.193 0.000 2.051 213 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 213 E C 1.938 178.525 176.600 -0.021 0.000 0.991 213 E CA 1.193 57.577 56.400 -0.026 0.000 0.799 213 E CB -0.022 29.692 29.700 0.024 0.000 0.748 213 E HN 0.583 nan 8.360 nan 0.000 0.449 214 E N -0.237 119.920 120.200 -0.073 0.000 2.152 214 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 214 E C 2.045 178.722 176.600 0.128 0.000 0.983 214 E CA 1.052 57.497 56.400 0.074 0.000 0.818 214 E CB 0.070 29.886 29.700 0.194 0.000 0.758 214 E HN 0.150 nan 8.360 nan 0.000 0.467 215 T N 0.709 115.186 114.554 -0.128 0.000 2.777 215 T HA -0.114 4.235 4.350 -0.001 0.000 0.266 215 T C 1.348 176.115 174.700 0.112 0.000 1.040 215 T CA 0.975 63.053 62.100 -0.038 0.000 1.141 215 T CB -0.184 68.460 68.868 -0.374 0.000 0.868 215 T HN 0.084 nan 8.240 nan 0.000 0.444 216 F N 2.003 122.007 119.950 0.089 0.000 2.206 216 F HA 0.010 4.536 4.527 -0.002 0.000 0.298 216 F C 2.850 178.701 175.800 0.086 0.000 1.090 216 F CA 0.566 58.609 58.000 0.072 0.000 1.323 216 F CB -1.313 37.704 39.000 0.027 0.000 1.028 216 F HN 0.196 nan 8.300 nan 0.000 0.492 217 S N -0.686 115.178 115.700 0.274 0.000 2.382 217 S HA -0.275 4.194 4.470 -0.001 0.000 0.228 217 S C 2.035 176.752 174.600 0.195 0.000 1.027 217 S CA 1.053 59.369 58.200 0.193 0.000 0.991 217 S CB -1.384 61.911 63.200 0.159 0.000 0.823 217 S HN 0.438 nan 8.310 nan 0.000 0.469 218 Y N 2.211 122.581 120.300 0.117 0.000 2.133 218 Y HA 0.135 4.684 4.550 -0.002 0.000 0.287 218 Y C 2.033 177.985 175.900 0.088 0.000 1.134 218 Y CA 1.470 59.626 58.100 0.093 0.000 1.133 218 Y CB -0.352 38.172 38.460 0.106 0.000 0.987 218 Y HN 0.202 nan 8.280 nan 0.000 0.502 219 L N -0.638 120.692 121.223 0.179 0.000 2.270 219 L HA -0.052 4.287 4.340 -0.001 0.000 0.210 219 L C 1.390 178.279 176.870 0.030 0.000 1.104 219 L CA 0.725 55.606 54.840 0.068 0.000 0.804 219 L CB -0.114 42.073 42.059 0.213 0.000 0.937 219 L HN 0.243 nan 8.230 nan 0.000 0.450 220 L N -1.545 119.725 121.223 0.079 0.000 2.906 220 L HA 0.278 4.617 4.340 -0.001 0.000 0.255 220 L C 2.187 179.067 176.870 0.016 0.000 1.166 220 L CA 0.002 54.861 54.840 0.031 0.000 0.977 220 L CB 0.018 42.090 42.059 0.021 0.000 1.313 220 L HN 0.087 nan 8.230 nan 0.000 0.549 221 G N 0.790 109.603 108.800 0.022 0.000 2.459 221 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 221 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 221 G C 1.746 176.642 174.900 -0.008 0.000 1.183 221 G CA 0.596 45.705 45.100 0.016 0.000 0.776 221 G HN 0.263 nan 8.290 nan 0.000 0.552 222 R N -0.957 119.526 120.500 -0.029 0.000 2.140 222 R HA 0.185 4.524 4.340 -0.001 0.000 0.213 222 R C -0.018 176.265 176.300 -0.027 0.000 1.059 222 R CA 0.575 56.657 56.100 -0.030 0.000 1.000 222 R CB 0.243 30.517 30.300 -0.043 0.000 0.910 222 R HN 0.063 nan 8.270 nan 0.000 0.455 223 K N 0.860 121.241 120.400 -0.030 0.000 2.525 223 K HA 0.278 4.597 4.320 -0.001 0.000 0.254 223 K C -1.326 175.257 176.600 -0.027 0.000 0.934 223 K CA -0.896 55.376 56.287 -0.026 0.000 0.802 223 K CB 2.306 34.791 32.500 -0.026 0.000 1.295 223 K HN -0.275 nan 8.250 nan 0.000 0.433 224 K N 3.035 123.418 120.400 -0.028 0.000 2.248 224 K HA 0.317 4.636 4.320 -0.001 0.000 0.281 224 K C 0.105 176.685 176.600 -0.033 0.000 1.054 224 K CA -0.366 55.898 56.287 -0.038 0.000 0.903 224 K CB 0.769 33.241 32.500 -0.047 0.000 1.077 224 K HN 0.546 nan 8.250 nan 0.000 0.474 225 R N 2.147 122.625 120.500 -0.036 0.000 2.817 225 R HA 0.583 4.922 4.340 -0.001 0.000 0.268 225 R C -2.956 173.313 176.300 -0.053 0.000 1.027 225 R CA -2.327 53.752 56.100 -0.034 0.000 0.928 225 R CB -0.007 30.283 30.300 -0.017 0.000 1.228 225 R HN 0.221 nan 8.270 nan 0.000 0.469 226 P HA 0.181 nan 4.420 nan 0.000 0.267 226 P C -0.509 176.778 177.300 -0.022 0.000 1.200 226 P CA 0.063 63.104 63.100 -0.099 0.000 0.772 226 P CB 0.427 31.978 31.700 -0.248 0.000 0.855 227 I N 2.033 122.621 120.570 0.030 0.000 2.441 227 I HA 0.306 4.475 4.170 -0.001 0.000 0.295 227 I C 0.195 176.423 176.117 0.186 0.000 0.994 227 I CA -0.609 60.745 61.300 0.090 0.000 1.144 227 I CB 1.335 39.376 38.000 0.068 0.000 1.314 227 I HN 0.417 nan 8.210 nan 0.000 0.445 228 H N 6.055 125.203 119.070 0.130 0.000 2.587 228 H HA 0.491 5.046 4.556 -0.001 0.000 0.325 228 H C -1.377 174.039 175.328 0.146 0.000 1.012 228 H CA -0.753 55.419 56.048 0.206 0.000 1.213 228 H CB 1.403 31.303 29.762 0.230 0.000 1.431 228 H HN 0.427 nan 8.280 nan 0.000 0.492 229 L N 4.721 125.914 121.223 -0.051 0.000 2.265 229 L HA 0.405 4.744 4.340 -0.001 0.000 0.289 229 L C -0.683 176.192 176.870 0.008 0.000 1.033 229 L CA 0.053 54.913 54.840 0.033 0.000 0.814 229 L CB 1.256 43.321 42.059 0.010 0.000 1.203 229 L HN 0.554 nan 8.230 nan 0.000 0.423 230 S N 5.344 121.091 115.700 0.078 0.000 2.461 230 S HA 0.468 4.937 4.470 -0.001 0.000 0.322 230 S C -0.946 173.533 174.600 -0.202 0.000 1.063 230 S CA -0.396 57.771 58.200 -0.055 0.000 1.120 230 S CB -0.128 62.929 63.200 -0.237 0.000 0.968 230 S HN 0.444 nan 8.310 nan 0.000 0.467 231 F N 4.545 124.358 119.950 -0.229 0.000 2.361 231 F HA 0.374 4.901 4.527 -0.001 0.000 0.364 231 F C 0.107 175.738 175.800 -0.282 0.000 1.117 231 F CA -1.338 56.539 58.000 -0.205 0.000 1.071 231 F CB 0.889 39.808 39.000 -0.134 0.000 1.188 231 F HN 0.433 nan 8.300 nan 0.000 0.464 232 D N 4.727 125.095 120.400 -0.053 0.000 2.280 232 D HA 0.042 4.681 4.640 -0.001 0.000 0.243 232 D C 0.982 177.424 176.300 0.236 0.000 1.129 232 D CA 0.090 54.056 54.000 -0.057 0.000 0.848 232 D CB 1.908 42.725 40.800 0.029 0.000 1.107 232 D HN 0.468 nan 8.370 nan 0.000 0.471 233 V N 3.930 123.964 119.914 0.199 0.000 2.720 233 V HA -0.233 3.887 4.120 -0.001 0.000 0.256 233 V C 1.376 177.603 176.094 0.222 0.000 1.082 233 V CA 2.346 64.782 62.300 0.227 0.000 1.101 233 V CB -0.429 31.456 31.823 0.103 0.000 0.693 233 V HN 0.651 nan 8.190 nan 0.000 0.479 234 D N -0.434 120.081 120.400 0.192 0.000 2.378 234 D HA 0.049 4.688 4.640 -0.001 0.000 0.227 234 D C 1.898 178.291 176.300 0.156 0.000 1.012 234 D CA 0.956 55.067 54.000 0.184 0.000 0.905 234 D CB -0.494 40.441 40.800 0.224 0.000 0.895 234 D HN 0.399 nan 8.370 nan 0.000 0.532 235 G N 0.096 108.996 108.800 0.166 0.000 2.448 235 G HA2 0.004 3.963 3.960 -0.001 0.000 0.218 235 G HA3 0.004 3.963 3.960 -0.001 0.000 0.218 235 G C 0.778 175.763 174.900 0.142 0.000 1.135 235 G CA 0.045 45.204 45.100 0.097 0.000 0.784 235 G HN 0.284 nan 8.290 nan 0.000 0.543 236 L N 0.401 121.761 121.223 0.227 0.000 2.421 236 L HA 0.279 4.618 4.340 -0.001 0.000 0.263 236 L C 0.078 177.108 176.870 0.266 0.000 1.122 236 L CA -0.849 54.146 54.840 0.258 0.000 0.804 236 L CB 1.046 43.280 42.059 0.291 0.000 1.150 236 L HN 0.054 nan 8.230 nan 0.000 0.457 237 D N 1.497 122.109 120.400 0.354 0.000 2.423 237 D HA 0.019 4.658 4.640 -0.001 0.000 0.238 237 D C -1.696 174.699 176.300 0.158 0.000 1.142 237 D CA -0.823 53.322 54.000 0.242 0.000 0.884 237 D CB 1.143 42.091 40.800 0.246 0.000 1.199 237 D HN 0.224 nan 8.370 nan 0.000 0.438 238 P HA -0.143 nan 4.420 nan 0.000 0.221 238 P C 1.093 178.354 177.300 -0.065 0.000 1.145 238 P CA 0.780 63.893 63.100 0.021 0.000 0.795 238 P CB 0.025 31.732 31.700 0.011 0.000 0.775 239 V N -6.294 113.485 119.914 -0.225 0.000 3.217 239 V HA -0.062 4.058 4.120 -0.001 0.000 0.264 239 V C 1.410 177.210 176.094 -0.490 0.000 1.135 239 V CA 1.441 63.502 62.300 -0.399 0.000 1.142 239 V CB -1.459 30.017 31.823 -0.578 0.000 0.754 239 V HN -0.062 nan 8.190 nan 0.000 0.484 240 F N 1.654 121.643 119.950 0.065 0.000 2.514 240 F HA 0.281 4.806 4.527 -0.002 0.000 0.281 240 F C 1.648 177.499 175.800 0.085 0.000 1.060 240 F CA 0.929 58.982 58.000 0.088 0.000 1.397 240 F CB -0.352 38.739 39.000 0.153 0.000 1.129 240 F HN 0.263 nan 8.300 nan 0.000 0.620 241 T N -1.508 113.192 114.554 0.244 0.000 3.514 241 T HA 0.274 4.623 4.350 -0.001 0.000 0.259 241 T C -1.982 172.782 174.700 0.108 0.000 1.466 241 T CA -1.627 60.573 62.100 0.166 0.000 1.562 241 T CB 0.650 69.627 68.868 0.181 0.000 0.924 241 T HN -0.101 nan 8.240 nan 0.000 0.678 242 P HA 0.026 nan 4.420 nan 0.000 0.218 242 P C 0.767 178.096 177.300 0.048 0.000 1.149 242 P CA 0.556 63.683 63.100 0.045 0.000 0.817 242 P CB -0.065 31.646 31.700 0.018 0.000 0.785 243 A N 0.058 122.908 122.820 0.050 0.000 2.990 243 A HA 0.397 4.717 4.320 -0.001 0.000 0.282 243 A C 0.236 177.852 177.584 0.053 0.000 1.688 243 A CA 0.291 52.354 52.037 0.044 0.000 1.391 243 A CB -1.137 17.886 19.000 0.038 0.000 1.112 243 A HN 0.189 nan 8.150 nan 0.000 0.588 244 T N -0.408 114.180 114.554 0.058 0.000 2.853 244 T HA 0.498 4.847 4.350 -0.001 0.000 0.311 244 T C 1.309 176.049 174.700 0.066 0.000 1.307 244 T CA 0.259 62.400 62.100 0.068 0.000 1.019 244 T CB 1.254 70.177 68.868 0.093 0.000 1.264 244 T HN 0.570 nan 8.240 nan 0.000 0.497 245 G N 0.965 109.803 108.800 0.064 0.000 2.422 245 G HA2 0.046 4.005 3.960 -0.001 0.000 0.218 245 G HA3 0.046 4.005 3.960 -0.001 0.000 0.218 245 G C 0.540 175.476 174.900 0.059 0.000 1.146 245 G CA 0.970 46.101 45.100 0.051 0.000 0.769 245 G HN 0.718 nan 8.290 nan 0.000 0.547 246 T N 2.607 117.217 114.554 0.094 0.000 3.401 246 T HA 0.380 4.729 4.350 -0.001 0.000 0.341 246 T C -2.769 172.054 174.700 0.206 0.000 1.674 246 T CA -0.957 61.219 62.100 0.127 0.000 1.600 246 T CB 2.100 71.005 68.868 0.061 0.000 0.974 246 T HN 0.094 nan 8.240 nan 0.000 0.672 247 P HA 0.368 nan 4.420 nan 0.000 0.271 247 P C -0.770 176.591 177.300 0.101 0.000 1.216 247 P CA -0.274 62.895 63.100 0.115 0.000 0.776 247 P CB 1.266 33.011 31.700 0.076 0.000 0.881 248 V N 3.568 123.526 119.914 0.073 0.000 2.623 248 V HA 0.167 4.286 4.120 -0.001 0.000 0.304 248 V C 0.720 176.830 176.094 0.028 0.000 1.054 248 V CA -0.999 61.324 62.300 0.039 0.000 0.882 248 V CB 1.849 33.663 31.823 -0.015 0.000 1.002 248 V HN 0.523 nan 8.190 nan 0.000 0.424 249 V N 1.790 121.717 119.914 0.022 0.000 3.139 249 V HA 0.719 4.838 4.120 -0.001 0.000 0.307 249 V C 1.202 177.309 176.094 0.022 0.000 1.095 249 V CA 0.649 62.961 62.300 0.018 0.000 1.160 249 V CB 0.483 32.312 31.823 0.009 0.000 1.003 249 V HN 2.030 nan 8.190 nan 0.000 0.489 250 G N 1.479 110.298 108.800 0.032 0.000 2.212 250 G HA2 0.015 3.974 3.960 -0.001 0.000 0.255 250 G HA3 0.015 3.974 3.960 -0.001 0.000 0.255 250 G C 0.392 175.327 174.900 0.059 0.000 1.062 250 G CA 0.203 45.327 45.100 0.041 0.000 0.815 250 G HN 1.808 nan 8.290 nan 0.000 0.497 251 G N -1.266 107.587 108.800 0.089 0.000 2.532 251 G HA2 0.695 4.654 3.960 -0.001 0.000 0.291 251 G HA3 0.695 4.654 3.960 -0.001 0.000 0.291 251 G C 0.505 175.493 174.900 0.147 0.000 1.349 251 G CA -1.127 44.038 45.100 0.109 0.000 1.038 251 G HN 0.674 nan 8.290 nan 0.000 0.518 252 L N 0.752 122.056 121.223 0.135 0.000 2.483 252 L HA 0.206 4.546 4.340 -0.001 0.000 0.276 252 L C 1.382 178.337 176.870 0.143 0.000 1.213 252 L CA -0.351 54.557 54.840 0.113 0.000 0.843 252 L CB 0.808 42.921 42.059 0.089 0.000 1.107 252 L HN 0.645 nan 8.230 nan 0.000 0.487 253 S N 1.399 117.129 115.700 0.051 0.000 2.645 253 S HA 0.055 4.524 4.470 -0.001 0.000 0.266 253 S C 0.828 175.127 174.600 -0.501 0.000 1.258 253 S CA -0.433 57.676 58.200 -0.153 0.000 0.990 253 S CB 0.522 63.696 63.200 -0.044 0.000 0.967 253 S HN 0.575 nan 8.310 nan 0.000 0.556 254 Y N 1.612 121.105 120.300 -1.345 0.000 2.128 254 Y HA -0.141 4.407 4.550 -0.003 0.000 0.284 254 Y C 2.565 178.258 175.900 -0.345 0.000 1.154 254 Y CA 1.927 59.534 58.100 -0.823 0.000 1.149 254 Y CB -0.308 37.649 38.460 -0.839 0.000 0.976 254 Y HN 0.695 nan 8.280 nan 0.000 0.505 255 R N 0.234 120.644 120.500 -0.150 0.000 2.083 255 R HA -0.194 4.145 4.340 -0.001 0.000 0.237 255 R C 2.212 178.471 176.300 -0.070 0.000 1.137 255 R CA 2.082 58.140 56.100 -0.070 0.000 0.951 255 R CB -0.369 29.930 30.300 -0.002 0.000 0.851 255 R HN 0.495 nan 8.270 nan 0.000 0.434 256 E N -0.544 119.616 120.200 -0.066 0.000 2.110 256 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 256 E C 2.101 178.725 176.600 0.040 0.000 0.988 256 E CA 1.075 57.476 56.400 0.002 0.000 0.804 256 E CB -0.183 29.513 29.700 -0.007 0.000 0.745 256 E HN 0.514 nan 8.360 nan 0.000 0.458 257 G N 1.238 110.022 108.800 -0.027 0.000 2.421 257 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.216 257 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.216 257 G C 1.563 176.439 174.900 -0.041 0.000 1.171 257 G CA 0.424 45.556 45.100 0.055 0.000 0.775 257 G HN 0.096 nan 8.290 nan 0.000 0.543 258 L N -1.096 120.001 121.223 -0.210 0.000 2.141 258 L HA -0.031 4.308 4.340 -0.001 0.000 0.209 258 L C 2.562 179.399 176.870 -0.055 0.000 1.094 258 L CA 0.872 55.590 54.840 -0.202 0.000 0.763 258 L CB -0.349 41.533 42.059 -0.294 0.000 0.908 258 L HN 0.288 nan 8.230 nan 0.000 0.437 259 Y N 0.773 121.020 120.300 -0.088 0.000 2.181 259 Y HA -0.251 4.297 4.550 -0.003 0.000 0.288 259 Y C 2.370 178.264 175.900 -0.009 0.000 1.146 259 Y CA 1.455 59.531 58.100 -0.040 0.000 1.164 259 Y CB -0.120 38.313 38.460 -0.044 0.000 0.982 259 Y HN 0.011 nan 8.280 nan 0.000 0.515 260 I N -0.369 120.238 120.570 0.061 0.000 2.127 260 I HA -0.397 3.772 4.170 -0.001 0.000 0.241 260 I C 2.460 178.576 176.117 -0.001 0.000 1.075 260 I CA 2.177 63.490 61.300 0.023 0.000 1.334 260 I CB -0.865 37.196 38.000 0.101 0.000 1.040 260 I HN 0.353 nan 8.210 nan 0.000 0.405 261 T N -1.747 112.815 114.554 0.013 0.000 2.821 261 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 261 T C 1.630 176.302 174.700 -0.046 0.000 1.046 261 T CA 1.220 63.305 62.100 -0.025 0.000 1.139 261 T CB -0.504 68.306 68.868 -0.097 0.000 0.871 261 T HN 0.412 nan 8.240 nan 0.000 0.454 262 E N 0.897 121.038 120.200 -0.099 0.000 2.077 262 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 262 E C 2.533 179.104 176.600 -0.049 0.000 0.989 262 E CA 1.095 57.446 56.400 -0.081 0.000 0.800 262 E CB -0.062 29.550 29.700 -0.147 0.000 0.746 262 E HN 0.478 nan 8.360 nan 0.000 0.452 263 E N 0.579 120.677 120.200 -0.171 0.000 2.106 263 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 263 E C 2.144 178.824 176.600 0.135 0.000 0.984 263 E CA 0.610 56.985 56.400 -0.041 0.000 0.806 263 E CB -0.068 29.576 29.700 -0.093 0.000 0.750 263 E HN 0.353 nan 8.360 nan 0.000 0.458 264 I N 0.385 121.052 120.570 0.162 0.000 2.252 264 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 264 I C 2.469 178.573 176.117 -0.022 0.000 1.102 264 I CA 0.979 62.358 61.300 0.131 0.000 1.385 264 I CB -0.338 37.734 38.000 0.121 0.000 1.064 264 I HN 0.082 nan 8.210 nan 0.000 0.414 265 Y N 2.297 122.541 120.300 -0.094 0.000 2.128 265 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 265 Y C 2.365 178.223 175.900 -0.071 0.000 1.154 265 Y CA 1.710 59.755 58.100 -0.091 0.000 1.149 265 Y CB -0.321 38.092 38.460 -0.077 0.000 0.976 265 Y HN -0.026 nan 8.280 nan 0.000 0.505 266 K N -0.462 119.812 120.400 -0.209 0.000 2.280 266 K HA -0.141 4.178 4.320 -0.001 0.000 0.202 266 K C 2.053 178.457 176.600 -0.326 0.000 1.047 266 K CA 1.655 57.774 56.287 -0.280 0.000 0.942 266 K CB -0.359 32.095 32.500 -0.076 0.000 0.739 266 K HN 0.606 nan 8.250 nan 0.000 0.457 267 T N -2.531 111.808 114.554 -0.359 0.000 2.962 267 T HA -0.038 4.311 4.350 -0.001 0.000 0.270 267 T C 1.625 176.140 174.700 -0.307 0.000 1.088 267 T CA 1.011 62.865 62.100 -0.409 0.000 1.127 267 T CB -0.336 68.190 68.868 -0.571 0.000 0.883 267 T HN 0.364 nan 8.240 nan 0.000 0.493 268 G N 1.056 109.664 108.800 -0.320 0.000 2.162 268 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.260 268 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.260 268 G C 0.557 175.363 174.900 -0.156 0.000 0.976 268 G CA 0.472 45.422 45.100 -0.250 0.000 0.655 268 G HN 0.604 nan 8.290 nan 0.000 0.533 269 L N -0.481 120.645 121.223 -0.162 0.000 2.693 269 L HA 0.433 4.772 4.340 -0.001 0.000 0.235 269 L C 1.159 177.991 176.870 -0.063 0.000 1.127 269 L CA -0.619 54.155 54.840 -0.109 0.000 0.914 269 L CB 0.355 42.339 42.059 -0.126 0.000 1.193 269 L HN 0.239 nan 8.230 nan 0.000 0.502 270 L N -0.109 121.078 121.223 -0.061 0.000 2.534 270 L HA -0.040 4.300 4.340 -0.001 0.000 0.271 270 L C 1.126 178.005 176.870 0.016 0.000 1.178 270 L CA 0.892 55.711 54.840 -0.035 0.000 0.907 270 L CB 1.026 43.023 42.059 -0.104 0.000 1.164 270 L HN -0.011 nan 8.230 nan 0.000 0.482 271 S N 2.541 118.274 115.700 0.056 0.000 2.575 271 S HA 0.485 4.954 4.470 -0.001 0.000 0.230 271 S C 0.379 174.951 174.600 -0.047 0.000 1.062 271 S CA 0.295 58.538 58.200 0.072 0.000 0.913 271 S CB 0.143 63.446 63.200 0.171 0.000 0.837 271 S HN 0.882 nan 8.310 nan 0.000 0.487 272 G N 1.021 109.802 108.800 -0.031 0.000 2.746 272 G HA2 0.606 4.565 3.960 -0.001 0.000 0.297 272 G HA3 0.606 4.565 3.960 -0.001 0.000 0.297 272 G C -2.128 172.542 174.900 -0.383 0.000 1.426 272 G CA -0.438 44.511 45.100 -0.252 0.000 0.989 272 G HN 0.296 nan 8.290 nan 0.000 0.520 273 L N 1.326 122.377 121.223 -0.286 0.000 2.422 273 L HA 0.611 4.951 4.340 -0.001 0.000 0.264 273 L C -1.520 175.275 176.870 -0.125 0.000 0.984 273 L CA -0.900 53.800 54.840 -0.232 0.000 0.819 273 L CB 2.546 44.541 42.059 -0.107 0.000 1.330 273 L HN 0.441 nan 8.230 nan 0.000 0.410 274 D N 5.141 125.496 120.400 -0.074 0.000 2.649 274 D HA 0.463 5.102 4.640 -0.001 0.000 0.249 274 D C -0.594 175.699 176.300 -0.012 0.000 1.112 274 D CA -0.208 53.797 54.000 0.009 0.000 0.850 274 D CB 3.006 43.852 40.800 0.077 0.000 1.399 274 D HN 0.208 nan 8.370 nan 0.000 0.503 275 I N 3.225 123.783 120.570 -0.020 0.000 2.464 275 I HA 0.255 4.424 4.170 -0.001 0.000 0.277 275 I C -0.312 175.776 176.117 -0.049 0.000 1.040 275 I CA -0.406 60.870 61.300 -0.041 0.000 1.153 275 I CB 0.615 38.584 38.000 -0.052 0.000 1.274 275 I HN 0.173 nan 8.210 nan 0.000 0.469 276 M N 4.464 124.000 119.600 -0.106 0.000 2.777 276 M HA 0.486 4.965 4.480 -0.001 0.000 0.307 276 M C 0.714 176.965 176.300 -0.081 0.000 1.228 276 M CA -0.419 54.802 55.300 -0.132 0.000 0.871 276 M CB 1.163 33.554 32.600 -0.349 0.000 1.721 276 M HN 0.310 nan 8.290 nan 0.000 0.487 277 E N -1.100 119.084 120.200 -0.027 0.000 3.070 277 E HA -0.113 4.236 4.350 -0.001 0.000 0.285 277 E C -0.885 175.739 176.600 0.039 0.000 0.972 277 E CA 0.277 56.691 56.400 0.024 0.000 0.915 277 E CB -2.240 27.484 29.700 0.041 0.000 1.466 277 E HN 0.512 nan 8.360 nan 0.000 0.432 278 V N 2.223 122.155 119.914 0.030 0.000 2.405 278 V HA 0.146 4.266 4.120 -0.001 0.000 0.264 278 V C 0.710 176.827 176.094 0.037 0.000 1.048 278 V CA -0.196 62.125 62.300 0.034 0.000 0.966 278 V CB 1.026 32.864 31.823 0.025 0.000 1.015 278 V HN 0.138 nan 8.190 nan 0.000 0.477 279 N N 7.724 126.447 118.700 0.038 0.000 2.621 279 N HA 0.364 5.103 4.740 -0.001 0.000 0.237 279 N C -2.018 173.510 175.510 0.030 0.000 0.997 279 N CA -2.127 50.943 53.050 0.033 0.000 0.918 279 N CB 2.255 40.761 38.487 0.032 0.000 1.122 279 N HN 0.207 nan 8.380 nan 0.000 0.510 280 P HA -0.048 nan 4.420 nan 0.000 0.231 280 P C 0.870 178.182 177.300 0.020 0.000 1.158 280 P CA 1.135 64.249 63.100 0.023 0.000 0.763 280 P CB 0.172 31.885 31.700 0.023 0.000 0.805 281 T N -4.832 109.733 114.554 0.019 0.000 3.086 281 T HA 0.181 4.530 4.350 -0.001 0.000 0.250 281 T C 1.019 175.728 174.700 0.015 0.000 1.074 281 T CA 0.101 62.210 62.100 0.015 0.000 0.988 281 T CB -0.677 68.198 68.868 0.012 0.000 0.988 281 T HN 0.050 nan 8.240 nan 0.000 0.530 282 L N 1.079 122.313 121.223 0.019 0.000 2.857 282 L HA 0.455 4.794 4.340 -0.001 0.000 0.249 282 L C 1.294 178.176 176.870 0.020 0.000 1.172 282 L CA -0.691 54.161 54.840 0.020 0.000 0.980 282 L CB 0.126 42.200 42.059 0.025 0.000 1.299 282 L HN 0.364 nan 8.230 nan 0.000 0.535 283 G N -0.174 108.637 108.800 0.018 0.000 2.432 283 G HA2 0.130 4.090 3.960 -0.001 0.000 0.257 283 G HA3 0.130 4.090 3.960 -0.001 0.000 0.257 283 G C 0.576 175.482 174.900 0.011 0.000 1.238 283 G CA -0.325 44.785 45.100 0.016 0.000 0.838 283 G HN 0.113 nan 8.290 nan 0.000 0.547 284 K N -0.426 119.979 120.400 0.007 0.000 2.365 284 K HA 0.012 4.331 4.320 -0.001 0.000 0.199 284 K C 1.115 177.717 176.600 0.003 0.000 1.045 284 K CA 1.235 57.524 56.287 0.004 0.000 0.962 284 K CB 0.063 32.563 32.500 0.001 0.000 0.759 284 K HN 0.702 nan 8.250 nan 0.000 0.469 285 T N -4.620 109.936 114.554 0.003 0.000 2.843 285 T HA 0.246 4.595 4.350 -0.001 0.000 0.302 285 T C -2.622 172.081 174.700 0.005 0.000 1.232 285 T CA -1.769 60.332 62.100 0.002 0.000 1.009 285 T CB 1.975 70.842 68.868 -0.001 0.000 1.254 285 T HN -0.345 nan 8.240 nan 0.000 0.504 286 P HA -0.104 nan 4.420 nan 0.000 0.215 286 P C 1.386 178.691 177.300 0.007 0.000 1.153 286 P CA 1.527 64.630 63.100 0.006 0.000 0.853 286 P CB 0.060 31.763 31.700 0.005 0.000 0.788 287 E N 0.474 120.676 120.200 0.004 0.000 2.268 287 E HA -0.196 4.153 4.350 -0.001 0.000 0.195 287 E C 1.644 178.248 176.600 0.007 0.000 0.995 287 E CA 1.371 57.773 56.400 0.004 0.000 0.836 287 E CB -1.130 28.570 29.700 -0.001 0.000 0.763 287 E HN 0.282 nan 8.360 nan 0.000 0.491 288 E N 0.292 120.496 120.200 0.007 0.000 2.150 288 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 288 E C 2.003 178.616 176.600 0.021 0.000 0.985 288 E CA 1.194 57.600 56.400 0.011 0.000 0.814 288 E CB 0.121 29.825 29.700 0.007 0.000 0.752 288 E HN 0.236 nan 8.360 nan 0.000 0.466 289 V N 0.987 120.913 119.914 0.019 0.000 2.323 289 V HA -0.205 3.914 4.120 -0.001 0.000 0.244 289 V C 2.321 178.430 176.094 0.025 0.000 1.041 289 V CA 1.989 64.303 62.300 0.023 0.000 1.025 289 V CB -0.676 31.159 31.823 0.019 0.000 0.656 289 V HN 0.279 nan 8.190 nan 0.000 0.451 290 T N -0.245 114.321 114.554 0.020 0.000 2.720 290 T HA -0.271 4.078 4.350 -0.001 0.000 0.268 290 T C 2.041 176.758 174.700 0.028 0.000 1.037 290 T CA 1.898 64.010 62.100 0.020 0.000 1.144 290 T CB -0.296 68.580 68.868 0.013 0.000 0.864 290 T HN 0.352 nan 8.240 nan 0.000 0.444 291 R N 0.396 120.915 120.500 0.031 0.000 2.073 291 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 291 R C 2.445 178.790 176.300 0.075 0.000 1.134 291 R CA 1.831 57.959 56.100 0.046 0.000 0.952 291 R CB -0.512 29.813 30.300 0.041 0.000 0.850 291 R HN 0.344 nan 8.270 nan 0.000 0.433 292 T N 0.367 114.961 114.554 0.067 0.000 2.737 292 T HA -0.083 4.266 4.350 -0.001 0.000 0.265 292 T C 1.889 176.623 174.700 0.056 0.000 1.038 292 T CA 1.398 63.544 62.100 0.075 0.000 1.144 292 T CB -0.189 68.717 68.868 0.063 0.000 0.866 292 T HN 0.031 nan 8.240 nan 0.000 0.434 293 V N 2.603 122.541 119.914 0.040 0.000 2.295 293 V HA -0.190 3.929 4.120 -0.001 0.000 0.246 293 V C 2.477 178.587 176.094 0.028 0.000 1.049 293 V CA 1.559 63.876 62.300 0.027 0.000 1.024 293 V CB -0.705 31.132 31.823 0.023 0.000 0.648 293 V HN 0.414 nan 8.190 nan 0.000 0.447 294 N N 0.203 118.927 118.700 0.040 0.000 2.104 294 N HA -0.146 4.593 4.740 -0.001 0.000 0.190 294 N C 1.925 177.480 175.510 0.074 0.000 1.024 294 N CA 2.022 55.101 53.050 0.048 0.000 0.853 294 N CB -0.700 37.816 38.487 0.048 0.000 1.008 294 N HN 0.473 nan 8.380 nan 0.000 0.424 295 T N 0.721 115.341 114.554 0.109 0.000 2.746 295 T HA -0.035 4.314 4.350 -0.001 0.000 0.267 295 T C 1.933 176.621 174.700 -0.019 0.000 1.039 295 T CA 1.302 63.489 62.100 0.145 0.000 1.142 295 T CB -0.330 68.664 68.868 0.210 0.000 0.866 295 T HN 0.341 nan 8.240 nan 0.000 0.444 296 A N 0.904 123.701 122.820 -0.038 0.000 1.933 296 A HA -0.024 4.296 4.320 -0.001 0.000 0.218 296 A C 2.564 180.086 177.584 -0.104 0.000 1.175 296 A CA 1.175 53.145 52.037 -0.112 0.000 0.628 296 A CB -0.913 18.048 19.000 -0.066 0.000 0.814 296 A HN 0.359 nan 8.150 nan 0.000 0.444 297 V N -0.188 119.699 119.914 -0.045 0.000 2.358 297 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 297 V C 3.059 179.127 176.094 -0.043 0.000 1.047 297 V CA 1.854 64.136 62.300 -0.030 0.000 1.035 297 V CB -1.199 30.622 31.823 -0.003 0.000 0.658 297 V HN 0.607 nan 8.190 nan 0.000 0.452 298 A N -0.224 122.575 122.820 -0.034 0.000 1.908 298 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 298 A C 2.219 179.718 177.584 -0.142 0.000 1.181 298 A CA 1.852 53.860 52.037 -0.047 0.000 0.627 298 A CB -0.570 18.446 19.000 0.027 0.000 0.818 298 A HN 0.504 nan 8.150 nan 0.000 0.445 299 L N -0.746 120.340 121.223 -0.229 0.000 2.046 299 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 299 L C 2.802 179.521 176.870 -0.252 0.000 1.077 299 L CA 1.774 56.413 54.840 -0.336 0.000 0.747 299 L CB -0.818 40.891 42.059 -0.584 0.000 0.896 299 L HN 0.368 nan 8.230 nan 0.000 0.432 300 T N 0.089 114.540 114.554 -0.171 0.000 2.737 300 T HA -0.138 4.211 4.350 -0.001 0.000 0.265 300 T C 1.963 176.675 174.700 0.021 0.000 1.038 300 T CA 1.139 63.198 62.100 -0.068 0.000 1.144 300 T CB -0.240 68.630 68.868 0.004 0.000 0.866 300 T HN 0.181 nan 8.240 nan 0.000 0.434 301 L N 0.838 122.065 121.223 0.006 0.000 2.083 301 L HA -0.094 4.245 4.340 -0.001 0.000 0.209 301 L C 2.886 179.733 176.870 -0.038 0.000 1.083 301 L CA 0.978 55.838 54.840 0.033 0.000 0.752 301 L CB -0.574 41.486 42.059 0.001 0.000 0.899 301 L HN 0.276 nan 8.230 nan 0.000 0.433 302 S N -0.203 115.430 115.700 -0.112 0.000 2.368 302 S HA -0.166 4.303 4.470 -0.001 0.000 0.225 302 S C 2.101 176.579 174.600 -0.203 0.000 1.030 302 S CA 1.200 59.303 58.200 -0.162 0.000 0.999 302 S CB -0.100 63.000 63.200 -0.166 0.000 0.844 302 S HN 0.446 nan 8.310 nan 0.000 0.459 303 A N -0.330 122.333 122.820 -0.261 0.000 2.125 303 A HA 0.117 4.436 4.320 -0.001 0.000 0.219 303 A C 1.016 178.264 177.584 -0.560 0.000 1.156 303 A CA 0.900 52.690 52.037 -0.412 0.000 0.671 303 A CB -0.528 18.110 19.000 -0.604 0.000 0.794 303 A HN 0.584 nan 8.150 nan 0.000 0.459 304 F N -1.010 118.873 119.950 -0.110 0.000 2.850 304 F HA 0.455 4.980 4.527 -0.003 0.000 0.306 304 F C 1.572 177.289 175.800 -0.139 0.000 1.162 304 F CA 0.141 58.077 58.000 -0.106 0.000 1.327 304 F CB 0.399 39.215 39.000 -0.307 0.000 0.953 304 F HN 0.287 nan 8.300 nan 0.000 0.507 305 G N -0.525 107.855 108.800 -0.701 0.000 2.259 305 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.217 305 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.217 305 G C 0.498 175.074 174.900 -0.539 0.000 1.001 305 G CA -0.157 44.243 45.100 -1.167 0.000 0.627 305 G HN 0.199 nan 8.290 nan 0.000 0.501 306 T N 2.891 117.283 114.554 -0.270 0.000 2.817 306 T HA 0.446 4.796 4.350 -0.001 0.000 0.295 306 T C 0.301 174.909 174.700 -0.153 0.000 0.958 306 T CA 0.629 62.639 62.100 -0.151 0.000 1.157 306 T CB 0.807 69.628 68.868 -0.078 0.000 0.898 306 T HN 0.398 nan 8.240 nan 0.000 0.536 307 K N 2.640 122.974 120.400 -0.109 0.000 2.203 307 K HA 0.390 4.710 4.320 -0.001 0.000 0.251 307 K C 1.124 177.708 176.600 -0.026 0.000 0.944 307 K CA -0.960 55.287 56.287 -0.066 0.000 0.829 307 K CB 1.786 34.260 32.500 -0.044 0.000 1.125 307 K HN 0.385 nan 8.250 nan 0.000 0.430 308 R N 1.251 121.748 120.500 -0.005 0.000 2.148 308 R HA -0.153 4.186 4.340 -0.001 0.000 0.227 308 R C 1.584 177.896 176.300 0.019 0.000 1.103 308 R CA 1.580 57.690 56.100 0.017 0.000 0.983 308 R CB 0.050 30.372 30.300 0.036 0.000 0.874 308 R HN 0.715 nan 8.270 nan 0.000 0.451 309 E N -0.069 120.142 120.200 0.020 0.000 2.347 309 E HA 0.043 4.392 4.350 -0.001 0.000 0.196 309 E C 0.617 177.225 176.600 0.014 0.000 1.008 309 E CA 0.546 56.959 56.400 0.022 0.000 0.852 309 E CB 0.217 29.934 29.700 0.029 0.000 0.783 309 E HN 0.228 nan 8.360 nan 0.000 0.505 310 G N 0.003 108.807 108.800 0.007 0.000 2.440 310 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.684 310 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.684 310 G C -1.648 173.256 174.900 0.007 0.000 1.309 310 G CA -0.475 44.627 45.100 0.004 0.000 0.931 310 G HN 0.141 nan 8.290 nan 0.000 0.612 311 N N 0.296 119.000 118.700 0.007 0.000 2.331 311 N HA 0.629 5.368 4.740 -0.001 0.000 0.280 311 N C -1.091 174.442 175.510 0.038 0.000 1.155 311 N CA -0.505 52.542 53.050 -0.005 0.000 0.822 311 N CB 2.205 40.672 38.487 -0.033 0.000 1.619 311 N HN 0.985 nan 8.380 nan 0.000 0.476 312 H N -1.150 117.892 119.070 -0.046 0.000 3.037 312 H HA 0.393 4.949 4.556 0.001 0.000 0.355 312 H C -1.333 174.052 175.328 0.095 0.000 1.263 312 H CA -0.673 55.352 56.048 -0.039 0.000 1.129 312 H CB 1.697 31.320 29.762 -0.232 0.000 1.861 312 H HN 0.238 nan 8.280 nan 0.000 0.546 313 K N 2.286 122.873 120.400 0.311 0.000 2.234 313 K HA 0.299 4.618 4.320 -0.001 0.000 0.282 313 K C -2.419 174.317 176.600 0.227 0.000 1.039 313 K CA -1.504 54.891 56.287 0.181 0.000 0.928 313 K CB 0.955 33.556 32.500 0.169 0.000 1.039 313 K HN 0.362 nan 8.250 nan 0.000 0.470 314 P HA -0.024 nan 4.420 nan 0.000 0.271 314 P C -0.851 176.499 177.300 0.082 0.000 1.233 314 P CA 0.011 63.162 63.100 0.086 0.000 0.789 314 P CB 0.405 32.112 31.700 0.013 0.000 0.951 315 E N -2.528 117.717 120.200 0.075 0.000 2.722 315 E HA -0.185 4.164 4.350 -0.001 0.000 0.265 315 E C -0.696 175.909 176.600 0.008 0.000 1.081 315 E CA 0.777 57.198 56.400 0.035 0.000 0.781 315 E CB -2.121 27.587 29.700 0.012 0.000 1.372 315 E HN 0.386 nan 8.360 nan 0.000 0.423 316 T N 0.802 115.373 114.554 0.028 0.000 2.833 316 T HA 0.228 4.577 4.350 -0.001 0.000 0.297 316 T C -0.722 173.910 174.700 -0.114 0.000 1.015 316 T CA -0.692 61.334 62.100 -0.123 0.000 0.963 316 T CB 1.121 69.823 68.868 -0.278 0.000 0.955 316 T HN 0.071 nan 8.240 nan 0.000 0.449 317 D N 1.954 122.284 120.400 -0.116 0.000 2.402 317 D HA 0.179 4.818 4.640 -0.001 0.000 0.235 317 D C 0.372 176.624 176.300 -0.081 0.000 1.226 317 D CA -0.227 53.750 54.000 -0.038 0.000 0.918 317 D CB 0.245 41.031 40.800 -0.024 0.000 1.043 317 D HN 0.512 nan 8.370 nan 0.000 0.506 318 Y N 2.117 122.402 120.300 -0.025 0.000 2.571 318 Y HA 0.064 4.614 4.550 0.001 0.000 0.294 318 Y C 0.882 176.766 175.900 -0.027 0.000 1.141 318 Y CA 0.291 58.374 58.100 -0.028 0.000 1.308 318 Y CB 0.082 38.511 38.460 -0.051 0.000 1.002 318 Y HN 0.321 nan 8.280 nan 0.000 0.551 319 L N 0.000 121.282 121.223 0.098 0.000 2.949 319 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 319 L CA 0.000 54.871 54.840 0.051 0.000 0.813 319 L CB 0.000 42.080 42.059 0.035 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502