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 3e8q_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTA SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.735 176.600 0.225 0.000 0.988 6 K CA 0.000 56.366 56.287 0.131 0.000 0.838 6 K CB 0.000 32.523 32.500 0.038 0.000 1.064 7 P HA 0.472 nan 4.420 nan 0.000 0.285 7 P C -0.675 176.681 177.300 0.093 0.000 1.280 7 P CA -0.576 62.603 63.100 0.131 0.000 0.862 7 P CB 1.078 32.819 31.700 0.069 0.000 1.153 8 I N 0.600 121.164 120.570 -0.010 0.000 2.740 8 I HA 0.491 4.611 4.170 -0.084 0.000 0.303 8 I C -0.058 176.010 176.117 -0.082 0.000 1.044 8 I CA -0.920 60.299 61.300 -0.134 0.000 1.064 8 I CB 1.575 39.321 38.000 -0.424 0.000 1.249 8 I HN 0.478 nan 8.210 nan 0.000 0.433 9 E N 4.139 124.302 120.200 -0.061 0.000 2.432 9 E HA 0.440 4.740 4.350 -0.084 0.000 0.272 9 E C -1.628 174.973 176.600 0.001 0.000 0.937 9 E CA -0.504 55.890 56.400 -0.010 0.000 0.812 9 E CB 1.055 30.778 29.700 0.038 0.000 1.377 9 E HN 0.344 nan 8.360 nan 0.000 0.399 10 I N 5.128 125.694 120.570 -0.006 0.000 2.533 10 I HA 0.174 4.294 4.170 -0.084 0.000 0.284 10 I C -0.086 176.059 176.117 0.047 0.000 1.109 10 I CA 0.237 61.542 61.300 0.008 0.000 1.412 10 I CB 0.699 38.695 38.000 -0.007 0.000 1.396 10 I HN 0.594 nan 8.210 nan 0.000 0.543 11 I N 6.439 127.024 120.570 0.025 0.000 2.405 11 I HA 0.332 4.452 4.170 -0.084 0.000 0.280 11 I C 0.807 176.929 176.117 0.008 0.000 1.027 11 I CA -0.536 60.755 61.300 -0.014 0.000 1.161 11 I CB 1.009 38.952 38.000 -0.095 0.000 1.300 11 I HN 0.679 nan 8.210 nan 0.000 0.463 12 G N 4.400 113.213 108.800 0.021 0.000 2.432 12 G HA2 0.417 4.327 3.960 -0.084 0.000 0.239 12 G HA3 0.417 4.327 3.960 -0.084 0.000 0.239 12 G C 0.092 175.024 174.900 0.053 0.000 1.291 12 G CA -0.110 45.010 45.100 0.034 0.000 0.863 12 G HN 0.778 nan 8.290 nan 0.000 0.560 13 A N 3.669 126.571 122.820 0.136 0.000 3.453 13 A HA 0.576 4.846 4.320 -0.084 0.000 0.262 13 A C -1.935 175.888 177.584 0.399 0.000 1.026 13 A CA -0.791 51.438 52.037 0.321 0.000 0.938 13 A CB 1.279 20.459 19.000 0.300 0.000 1.246 13 A HN 0.488 nan 8.150 nan 0.000 0.546 14 P HA 0.055 nan 4.420 nan 0.000 0.249 14 P C -0.150 177.424 177.300 0.457 0.000 1.686 14 P CA 0.114 63.383 63.100 0.281 0.000 0.873 14 P CB -0.617 31.164 31.700 0.135 0.000 1.828 15 F N 0.969 121.162 119.950 0.405 0.000 2.390 15 F HA 0.351 4.827 4.527 -0.085 0.000 0.307 15 F C 1.659 177.525 175.800 0.110 0.000 1.227 15 F CA 0.179 58.309 58.000 0.217 0.000 1.179 15 F CB 1.381 40.280 39.000 -0.168 0.000 1.280 15 F HN -0.044 nan 8.300 nan 0.000 0.548 16 S N 0.349 115.532 115.700 -0.862 0.000 3.050 16 S HA 0.074 4.494 4.470 -0.084 0.000 0.261 16 S C 1.339 175.598 174.600 -0.567 0.000 1.057 16 S CA -0.048 57.858 58.200 -0.490 0.000 1.012 16 S CB -0.287 62.757 63.200 -0.260 0.000 0.919 16 S HN 0.515 nan 8.310 nan 0.000 0.429 17 K N 2.201 122.078 120.400 -0.872 0.000 2.385 17 K HA -0.053 4.217 4.320 -0.084 0.000 0.202 17 K C 1.665 178.160 176.600 -0.175 0.000 1.044 17 K CA 1.356 57.383 56.287 -0.433 0.000 0.933 17 K CB -1.146 31.157 32.500 -0.327 0.000 0.744 17 K HN 0.508 nan 8.250 nan 0.000 0.479 18 G N 0.009 108.740 108.800 -0.117 0.000 2.469 18 G HA2 -0.257 3.653 3.960 -0.084 0.000 0.220 18 G HA3 -0.257 3.653 3.960 -0.084 0.000 0.220 18 G C 0.294 175.115 174.900 -0.132 0.000 1.136 18 G CA 1.256 46.390 45.100 0.056 0.000 0.759 18 G HN 0.452 nan 8.290 nan 0.000 0.562 19 Q N -1.641 118.005 119.800 -0.258 0.000 2.501 19 Q HA 0.555 4.845 4.340 -0.084 0.000 0.288 19 Q C -2.396 173.472 176.000 -0.220 0.000 1.051 19 Q CA -1.969 53.575 55.803 -0.432 0.000 0.788 19 Q CB 0.735 28.935 28.738 -0.896 0.000 1.469 19 Q HN -0.077 nan 8.270 nan 0.000 0.416 20 P HA -0.161 nan 4.420 nan 0.000 0.208 20 P C -0.513 176.745 177.300 -0.070 0.000 1.189 20 P CA 1.147 64.192 63.100 -0.091 0.000 0.931 20 P CB 0.079 31.741 31.700 -0.064 0.000 0.783 21 R N -0.371 120.097 120.500 -0.054 0.000 2.802 21 R HA 0.320 4.609 4.340 -0.084 0.000 0.264 21 R C 0.890 177.166 176.300 -0.039 0.000 0.996 21 R CA 0.968 57.050 56.100 -0.030 0.000 1.123 21 R CB -0.525 29.771 30.300 -0.007 0.000 0.996 21 R HN 0.248 nan 8.270 nan 0.000 0.444 22 G N -1.728 107.056 108.800 -0.025 0.000 2.569 22 G HA2 0.520 4.430 3.960 -0.084 0.000 0.300 22 G HA3 0.520 4.430 3.960 -0.084 0.000 0.300 22 G C 0.071 174.964 174.900 -0.012 0.000 1.269 22 G CA -0.346 44.737 45.100 -0.029 0.000 0.959 22 G HN 0.711 nan 8.290 nan 0.000 0.478 23 G N -1.696 107.097 108.800 -0.010 0.000 2.198 23 G HA2 -0.103 3.807 3.960 -0.084 0.000 0.156 23 G HA3 -0.103 3.807 3.960 -0.084 0.000 0.156 23 G C 0.862 175.770 174.900 0.013 0.000 1.012 23 G CA 0.655 45.757 45.100 0.003 0.000 0.692 23 G HN 1.452 nan 8.290 nan 0.000 0.492 24 V N 1.070 120.991 119.914 0.012 0.000 3.129 24 V HA 0.073 4.143 4.120 -0.084 0.000 0.259 24 V C 2.441 178.565 176.094 0.049 0.000 1.116 24 V CA 1.825 64.144 62.300 0.032 0.000 1.127 24 V CB 0.052 31.898 31.823 0.038 0.000 0.742 24 V HN 0.596 nan 8.190 nan 0.000 0.474 25 E N 1.599 121.823 120.200 0.041 0.000 2.418 25 E HA -0.172 4.128 4.350 -0.084 0.000 0.197 25 E C 1.533 178.166 176.600 0.055 0.000 1.026 25 E CA 0.763 57.205 56.400 0.071 0.000 0.862 25 E CB -0.248 29.491 29.700 0.066 0.000 0.799 25 E HN 0.582 nan 8.360 nan 0.000 0.518 26 K N 0.705 121.128 120.400 0.037 0.000 2.444 26 K HA 0.098 4.368 4.320 -0.084 0.000 0.193 26 K C 1.912 178.530 176.600 0.030 0.000 1.024 26 K CA 0.442 56.746 56.287 0.028 0.000 1.077 26 K CB 0.147 32.659 32.500 0.020 0.000 0.833 26 K HN 0.234 nan 8.250 nan 0.000 0.517 27 G N 2.920 111.744 108.800 0.039 0.000 2.514 27 G HA2 -0.211 3.699 3.960 -0.084 0.000 0.217 27 G HA3 -0.211 3.699 3.960 -0.084 0.000 0.217 27 G C -1.019 173.899 174.900 0.030 0.000 1.198 27 G CA 0.645 45.766 45.100 0.035 0.000 0.780 27 G HN 0.198 nan 8.290 nan 0.000 0.565 28 P HA -0.025 nan 4.420 nan 0.000 0.219 28 P C 2.049 179.360 177.300 0.018 0.000 1.146 28 P CA 1.775 64.893 63.100 0.030 0.000 0.808 28 P CB -0.070 31.654 31.700 0.040 0.000 0.779 29 A N -0.101 122.731 122.820 0.019 0.000 1.872 29 A HA -0.043 4.226 4.320 -0.084 0.000 0.214 29 A C 2.286 179.876 177.584 0.009 0.000 1.187 29 A CA 1.901 53.945 52.037 0.012 0.000 0.614 29 A CB -1.557 17.450 19.000 0.012 0.000 0.826 29 A HN 0.178 nan 8.150 nan 0.000 0.442 30 A N 0.038 122.865 122.820 0.011 0.000 1.845 30 A HA -0.076 4.194 4.320 -0.084 0.000 0.215 30 A C 2.194 179.781 177.584 0.006 0.000 1.195 30 A CA 1.599 53.641 52.037 0.009 0.000 0.616 30 A CB -0.873 18.134 19.000 0.012 0.000 0.832 30 A HN 0.468 nan 8.150 nan 0.000 0.443 31 L N -1.064 120.162 121.223 0.005 0.000 1.990 31 L HA -0.269 4.021 4.340 -0.084 0.000 0.213 31 L C 2.938 179.807 176.870 -0.002 0.000 1.072 31 L CA 1.969 56.808 54.840 -0.000 0.000 0.755 31 L CB -0.632 41.425 42.059 -0.002 0.000 0.889 31 L HN 0.364 nan 8.230 nan 0.000 0.432 32 R N 0.210 120.710 120.500 -0.000 0.000 2.081 32 R HA -0.205 4.085 4.340 -0.084 0.000 0.235 32 R C 2.337 178.635 176.300 -0.003 0.000 1.131 32 R CA 1.522 57.620 56.100 -0.003 0.000 0.960 32 R CB -0.324 29.976 30.300 -0.001 0.000 0.856 32 R HN 0.119 nan 8.270 nan 0.000 0.436 33 K N 1.139 121.539 120.400 -0.000 0.000 2.281 33 K HA -0.076 4.194 4.320 -0.084 0.000 0.203 33 K C 1.332 177.932 176.600 -0.001 0.000 1.046 33 K CA 1.521 57.808 56.287 -0.000 0.000 0.938 33 K CB -0.126 32.375 32.500 0.002 0.000 0.737 33 K HN 0.165 nan 8.250 nan 0.000 0.458 34 A N -0.145 122.675 122.820 -0.000 0.000 2.276 34 A HA 0.320 4.590 4.320 -0.084 0.000 0.212 34 A C 1.205 178.787 177.584 -0.002 0.000 1.230 34 A CA 0.468 52.505 52.037 0.000 0.000 0.844 34 A CB -0.889 18.112 19.000 0.001 0.000 0.860 34 A HN 0.518 nan 8.150 nan 0.000 0.486 35 G N -0.927 107.871 108.800 -0.005 0.000 2.221 35 G HA2 -0.277 3.633 3.960 -0.084 0.000 0.265 35 G HA3 -0.277 3.633 3.960 -0.084 0.000 0.265 35 G C 0.693 175.587 174.900 -0.011 0.000 1.041 35 G CA 0.572 45.668 45.100 -0.007 0.000 0.807 35 G HN 0.797 nan 8.290 nan 0.000 0.502 36 L N 0.218 121.433 121.223 -0.012 0.000 1.971 36 L HA -0.057 4.233 4.340 -0.084 0.000 0.215 36 L C 2.859 179.711 176.870 -0.030 0.000 1.072 36 L CA 2.897 57.727 54.840 -0.018 0.000 0.758 36 L CB -0.758 41.292 42.059 -0.016 0.000 0.889 36 L HN 0.333 nan 8.230 nan 0.000 0.433 37 V N -0.566 119.328 119.914 -0.032 0.000 2.594 37 V HA -0.216 3.854 4.120 -0.084 0.000 0.253 37 V C 2.514 178.584 176.094 -0.040 0.000 1.069 37 V CA 1.553 63.826 62.300 -0.045 0.000 1.082 37 V CB -0.761 31.041 31.823 -0.036 0.000 0.680 37 V HN 0.426 nan 8.190 nan 0.000 0.469 38 E N 0.255 120.439 120.200 -0.027 0.000 2.152 38 E HA -0.091 4.209 4.350 -0.084 0.000 0.192 38 E C 2.233 178.821 176.600 -0.020 0.000 0.983 38 E CA 0.939 57.326 56.400 -0.021 0.000 0.818 38 E CB -0.151 29.541 29.700 -0.014 0.000 0.758 38 E HN 0.577 nan 8.360 nan 0.000 0.467 39 K N -0.204 120.184 120.400 -0.020 0.000 2.137 39 K HA 0.108 4.378 4.320 -0.084 0.000 0.202 39 K C 2.121 178.707 176.600 -0.025 0.000 1.052 39 K CA 0.339 56.616 56.287 -0.015 0.000 0.961 39 K CB -0.004 32.491 32.500 -0.009 0.000 0.741 39 K HN 0.066 nan 8.250 nan 0.000 0.452 40 L N 1.537 122.732 121.223 -0.048 0.000 2.083 40 L HA -0.200 4.090 4.340 -0.084 0.000 0.209 40 L C 2.280 179.099 176.870 -0.086 0.000 1.083 40 L CA 1.407 56.191 54.840 -0.094 0.000 0.752 40 L CB -0.185 41.775 42.059 -0.164 0.000 0.899 40 L HN 0.151 nan 8.230 nan 0.000 0.433 41 K N -0.092 120.272 120.400 -0.059 0.000 2.097 41 K HA -0.190 4.080 4.320 -0.084 0.000 0.206 41 K C 1.695 178.290 176.600 -0.008 0.000 1.049 41 K CA 1.153 57.420 56.287 -0.033 0.000 0.933 41 K CB -0.081 32.402 32.500 -0.028 0.000 0.717 41 K HN 0.327 nan 8.250 nan 0.000 0.442 42 E N 0.911 121.105 120.200 -0.009 0.000 2.501 42 E HA -0.102 4.197 4.350 -0.084 0.000 0.203 42 E C 0.551 177.160 176.600 0.014 0.000 1.072 42 E CA 0.693 57.093 56.400 0.001 0.000 0.885 42 E CB -0.140 29.559 29.700 -0.001 0.000 0.813 42 E HN 0.400 nan 8.360 nan 0.000 0.556 43 T N -1.849 112.724 114.554 0.033 0.000 2.884 43 T HA 0.102 4.402 4.350 -0.084 0.000 0.277 43 T C 0.764 175.519 174.700 0.092 0.000 0.976 43 T CA -0.892 61.255 62.100 0.079 0.000 0.956 43 T CB 1.198 70.154 68.868 0.146 0.000 1.113 43 T HN 0.108 nan 8.240 nan 0.000 0.554 44 E N -0.027 120.231 120.200 0.096 0.000 2.379 44 E HA 0.120 4.420 4.350 -0.084 0.000 0.209 44 E C -1.109 175.402 176.600 -0.149 0.000 1.284 44 E CA -0.387 55.991 56.400 -0.036 0.000 1.333 44 E CB -0.571 29.074 29.700 -0.091 0.000 1.307 44 E HN 0.628 nan 8.360 nan 0.000 0.441 45 Y N -0.024 120.255 120.300 -0.034 0.000 2.605 45 Y HA 0.378 4.879 4.550 -0.083 0.000 0.343 45 Y C 0.230 176.085 175.900 -0.075 0.000 1.036 45 Y CA -1.301 56.766 58.100 -0.055 0.000 1.065 45 Y CB 1.605 39.998 38.460 -0.112 0.000 1.288 45 Y HN 0.001 nan 8.280 nan 0.000 0.481 46 N N 0.415 119.185 118.700 0.117 0.000 2.417 46 N HA 0.637 5.327 4.740 -0.084 0.000 0.300 46 N C -1.591 173.918 175.510 -0.001 0.000 1.102 46 N CA -0.481 52.589 53.050 0.033 0.000 0.886 46 N CB 2.294 40.793 38.487 0.020 0.000 1.203 46 N HN 0.266 nan 8.380 nan 0.000 0.496 47 V N 1.266 121.160 119.914 -0.033 0.000 2.588 47 V HA 0.465 4.535 4.120 -0.084 0.000 0.304 47 V C 0.077 176.146 176.094 -0.042 0.000 1.042 47 V CA -0.880 61.381 62.300 -0.066 0.000 0.877 47 V CB 2.225 33.988 31.823 -0.101 0.000 0.996 47 V HN 0.517 nan 8.190 nan 0.000 0.425 48 R N 2.826 123.305 120.500 -0.035 0.000 2.360 48 R HA 0.322 4.612 4.340 -0.084 0.000 0.318 48 R C -1.256 175.039 176.300 -0.009 0.000 0.950 48 R CA -0.435 55.653 56.100 -0.020 0.000 0.837 48 R CB 1.494 31.789 30.300 -0.008 0.000 1.165 48 R HN 0.844 nan 8.270 nan 0.000 0.458 49 D N 2.280 122.674 120.400 -0.011 0.000 2.317 49 D HA -0.003 4.587 4.640 -0.084 0.000 0.252 49 D C 0.689 177.010 176.300 0.034 0.000 1.174 49 D CA 0.041 54.048 54.000 0.011 0.000 0.866 49 D CB 0.772 41.570 40.800 -0.004 0.000 1.127 49 D HN 0.584 nan 8.370 nan 0.000 0.467 50 H N 3.583 122.640 119.070 -0.023 0.000 2.551 50 H HA 0.133 4.640 4.556 -0.082 0.000 0.266 50 H C 0.711 176.022 175.328 -0.028 0.000 0.977 50 H CA 1.170 57.206 56.048 -0.020 0.000 1.163 50 H CB 0.125 29.880 29.762 -0.012 0.000 1.381 50 H HN 0.696 nan 8.280 nan 0.000 0.581 51 G N 1.363 110.236 108.800 0.122 0.000 2.819 51 G HA2 -0.240 3.670 3.960 -0.084 0.000 0.682 51 G HA3 -0.240 3.670 3.960 -0.084 0.000 0.682 51 G C -1.079 173.877 174.900 0.094 0.000 1.481 51 G CA -0.115 45.027 45.100 0.071 0.000 0.904 51 G HN 0.411 nan 8.290 nan 0.000 0.563 52 D N 0.032 120.443 120.400 0.019 0.000 2.372 52 D HA 0.442 5.032 4.640 -0.084 0.000 0.243 52 D C 1.356 177.594 176.300 -0.104 0.000 1.121 52 D CA -0.049 53.928 54.000 -0.038 0.000 0.898 52 D CB 0.677 41.443 40.800 -0.056 0.000 1.202 52 D HN 0.507 nan 8.370 nan 0.000 0.428 53 L N 0.771 121.847 121.223 -0.244 0.000 2.453 53 L HA 0.457 4.746 4.340 -0.084 0.000 0.261 53 L C 0.452 176.949 176.870 -0.621 0.000 1.179 53 L CA -0.774 53.822 54.840 -0.407 0.000 0.813 53 L CB 0.676 42.417 42.059 -0.530 0.000 1.110 53 L HN 0.350 nan 8.230 nan 0.000 0.466 54 A N 2.522 125.066 122.820 -0.459 0.000 2.277 54 A HA 0.620 4.890 4.320 -0.084 0.000 0.318 54 A C -0.898 176.532 177.584 -0.256 0.000 1.339 54 A CA -0.440 51.397 52.037 -0.332 0.000 0.875 54 A CB -0.043 18.874 19.000 -0.138 0.000 1.158 54 A HN 0.402 nan 8.150 nan 0.000 0.514 55 F N 2.426 122.404 119.950 0.048 0.000 2.420 55 F HA 0.398 4.876 4.527 -0.081 0.000 0.352 55 F C 0.833 176.661 175.800 0.047 0.000 1.108 55 F CA -0.954 57.074 58.000 0.047 0.000 1.162 55 F CB 1.232 40.320 39.000 0.148 0.000 1.118 55 F HN 0.446 nan 8.300 nan 0.000 0.510 56 V N 0.185 120.222 119.914 0.205 0.000 2.614 56 V HA 0.287 4.357 4.120 -0.084 0.000 0.291 56 V C -0.089 176.077 176.094 0.121 0.000 1.049 56 V CA -0.568 61.800 62.300 0.112 0.000 1.038 56 V CB 1.246 33.099 31.823 0.050 0.000 0.980 56 V HN 0.705 nan 8.190 nan 0.000 0.481 57 D N 4.009 124.470 120.400 0.101 0.000 2.443 57 D HA 0.273 4.863 4.640 -0.084 0.000 0.221 57 D C -0.098 176.236 176.300 0.057 0.000 1.097 57 D CA -0.237 53.820 54.000 0.094 0.000 0.865 57 D CB 1.652 42.505 40.800 0.089 0.000 1.034 57 D HN 0.589 nan 8.370 nan 0.000 0.511 58 V N 5.988 125.928 119.914 0.044 0.000 2.506 58 V HA -0.024 4.046 4.120 -0.084 0.000 0.296 58 V C -1.798 174.316 176.094 0.033 0.000 1.004 58 V CA -0.697 61.619 62.300 0.026 0.000 1.150 58 V CB -0.111 31.718 31.823 0.010 0.000 0.911 58 V HN 0.443 nan 8.190 nan 0.000 0.476 59 P HA 0.082 nan 4.420 nan 0.000 0.269 59 P C 0.564 177.883 177.300 0.032 0.000 1.209 59 P CA 0.067 63.184 63.100 0.028 0.000 0.776 59 P CB 0.139 31.853 31.700 0.023 0.000 0.876 60 N N 0.672 119.392 118.700 0.032 0.000 2.710 60 N HA -0.237 4.453 4.740 -0.084 0.000 0.249 60 N C -0.494 175.043 175.510 0.046 0.000 1.059 60 N CA 0.452 53.524 53.050 0.036 0.000 0.720 60 N CB -1.353 37.154 38.487 0.033 0.000 0.983 60 N HN 0.369 nan 8.380 nan 0.000 0.544 61 D N 0.404 120.833 120.400 0.049 0.000 2.376 61 D HA 0.010 4.600 4.640 -0.084 0.000 0.278 61 D C -0.679 175.666 176.300 0.076 0.000 1.384 61 D CA 0.434 54.472 54.000 0.063 0.000 1.033 61 D CB -0.079 40.759 40.800 0.065 0.000 1.102 61 D HN 0.302 nan 8.370 nan 0.000 0.530 62 S N 5.096 120.848 115.700 0.088 0.000 2.448 62 S HA 0.221 4.640 4.470 -0.084 0.000 0.279 62 S C -2.205 172.475 174.600 0.134 0.000 1.195 62 S CA -1.275 56.982 58.200 0.096 0.000 1.051 62 S CB 1.177 64.432 63.200 0.092 0.000 0.948 62 S HN 0.352 nan 8.310 nan 0.000 0.493 63 P HA -0.023 nan 4.420 nan 0.000 0.252 63 P C -0.283 177.114 177.300 0.162 0.000 1.183 63 P CA -0.064 63.118 63.100 0.138 0.000 0.973 63 P CB -0.449 31.301 31.700 0.084 0.000 0.990 64 F N 4.654 124.665 119.950 0.102 0.000 2.546 64 F HA -0.095 4.380 4.527 -0.088 0.000 0.388 64 F C 1.541 177.399 175.800 0.097 0.000 1.051 64 F CA 0.693 58.758 58.000 0.108 0.000 1.130 64 F CB -0.215 38.874 39.000 0.150 0.000 1.044 64 F HN 0.525 nan 8.300 nan 0.000 0.553 65 Q N 3.069 122.563 119.800 -0.510 0.000 2.108 65 Q HA -0.374 3.916 4.340 -0.084 0.000 0.376 65 Q C 1.272 177.199 176.000 -0.122 0.000 1.048 65 Q CA 2.533 58.100 55.803 -0.392 0.000 0.965 65 Q CB -1.323 27.095 28.738 -0.533 0.000 2.066 65 Q HN 0.774 nan 8.270 nan 0.000 0.828 66 I N 0.155 120.702 120.570 -0.038 0.000 3.194 66 I HA 0.030 4.150 4.170 -0.084 0.000 0.271 66 I C 0.604 176.775 176.117 0.090 0.000 1.150 66 I CA 0.142 61.456 61.300 0.025 0.000 1.440 66 I CB 0.560 38.575 38.000 0.026 0.000 1.276 66 I HN 0.101 nan 8.210 nan 0.000 0.457 67 V N 4.577 124.591 119.914 0.166 0.000 2.707 67 V HA -0.174 3.896 4.120 -0.084 0.000 0.291 67 V C 0.506 176.725 176.094 0.208 0.000 1.002 67 V CA 0.733 63.170 62.300 0.228 0.000 1.200 67 V CB -1.506 30.541 31.823 0.373 0.000 0.854 67 V HN 0.267 nan 8.190 nan 0.000 0.462 68 K N 4.460 124.951 120.400 0.150 0.000 2.258 68 K HA 0.175 4.445 4.320 -0.084 0.000 0.264 68 K C 0.839 177.529 176.600 0.151 0.000 1.007 68 K CA -0.536 55.824 56.287 0.121 0.000 0.941 68 K CB 0.149 32.691 32.500 0.070 0.000 0.966 68 K HN 0.700 nan 8.250 nan 0.000 0.480 69 N N 1.993 120.770 118.700 0.128 0.000 2.691 69 N HA -0.154 4.536 4.740 -0.084 0.000 0.277 69 N C -1.910 173.715 175.510 0.192 0.000 1.029 69 N CA 0.254 53.384 53.050 0.134 0.000 0.798 69 N CB -0.451 38.097 38.487 0.103 0.000 0.922 69 N HN 0.534 nan 8.380 nan 0.000 0.562 70 P HA -0.109 nan 4.420 nan 0.000 0.219 70 P C 1.184 178.513 177.300 0.048 0.000 1.154 70 P CA 0.968 64.240 63.100 0.287 0.000 0.826 70 P CB 0.352 32.250 31.700 0.330 0.000 0.795 71 R N 0.412 120.925 120.500 0.023 0.000 2.060 71 R HA -0.013 4.277 4.340 -0.084 0.000 0.225 71 R C 2.761 178.999 176.300 -0.103 0.000 1.155 71 R CA 1.762 57.821 56.100 -0.068 0.000 0.930 71 R CB -1.378 28.919 30.300 -0.005 0.000 0.829 71 R HN 0.081 nan 8.270 nan 0.000 0.433 72 S N 0.700 116.400 115.700 0.001 0.000 2.393 72 S HA -0.199 4.221 4.470 -0.084 0.000 0.234 72 S C 2.141 176.756 174.600 0.026 0.000 1.064 72 S CA 1.864 60.096 58.200 0.052 0.000 1.088 72 S CB -0.495 62.789 63.200 0.141 0.000 0.939 72 S HN 0.106 nan 8.310 nan 0.000 0.448 73 V N 1.409 121.377 119.914 0.091 0.000 2.379 73 V HA -0.071 3.999 4.120 -0.084 0.000 0.245 73 V C 2.660 178.519 176.094 -0.391 0.000 1.044 73 V CA 1.754 64.085 62.300 0.052 0.000 1.036 73 V CB -1.538 30.517 31.823 0.386 0.000 0.664 73 V HN 0.598 nan 8.190 nan 0.000 0.453 74 G N 0.169 108.464 108.800 -0.841 0.000 2.440 74 G HA2 -0.337 3.573 3.960 -0.084 0.000 0.218 74 G HA3 -0.337 3.573 3.960 -0.084 0.000 0.218 74 G C 1.587 176.139 174.900 -0.580 0.000 1.154 74 G CA 1.366 45.641 45.100 -1.375 0.000 0.767 74 G HN 0.476 nan 8.290 nan 0.000 0.552 75 K N 1.194 121.309 120.400 -0.475 0.000 1.984 75 K HA 0.179 4.449 4.320 -0.084 0.000 0.209 75 K C 2.729 179.033 176.600 -0.493 0.000 1.046 75 K CA 1.662 57.692 56.287 -0.428 0.000 0.934 75 K CB -0.952 31.396 32.500 -0.253 0.000 0.717 75 K HN 0.139 nan 8.250 nan 0.000 0.438 76 A N 1.225 123.700 122.820 -0.574 0.000 1.986 76 A HA -0.234 4.036 4.320 -0.084 0.000 0.220 76 A C 2.036 179.124 177.584 -0.827 0.000 1.171 76 A CA 2.060 53.568 52.037 -0.882 0.000 0.640 76 A CB -0.757 17.120 19.000 -1.873 0.000 0.811 76 A HN 0.488 nan 8.150 nan 0.000 0.451 77 N N -0.756 117.533 118.700 -0.686 0.000 2.109 77 N HA -0.149 4.541 4.740 -0.084 0.000 0.188 77 N C 1.860 177.048 175.510 -0.538 0.000 1.034 77 N CA 1.401 54.228 53.050 -0.371 0.000 0.846 77 N CB -0.315 38.203 38.487 0.052 0.000 1.010 77 N HN 0.782 nan 8.380 nan 0.000 0.425 78 E N 1.353 120.885 120.200 -1.113 0.000 2.147 78 E HA -0.280 4.020 4.350 -0.084 0.000 0.199 78 E C 1.923 178.058 176.600 -0.775 0.000 1.005 78 E CA 1.373 56.703 56.400 -1.782 0.000 0.810 78 E CB -0.061 28.587 29.700 -1.755 0.000 0.736 78 E HN 0.365 nan 8.360 nan 0.000 0.460 79 Q N -0.069 119.444 119.800 -0.478 0.000 2.119 79 Q HA -0.179 4.111 4.340 -0.084 0.000 0.201 79 Q C 2.305 178.230 176.000 -0.126 0.000 0.972 79 Q CA 1.201 56.872 55.803 -0.220 0.000 0.847 79 Q CB -0.056 28.640 28.738 -0.070 0.000 0.903 79 Q HN 0.379 nan 8.270 nan 0.000 0.433 80 L N 0.697 121.853 121.223 -0.112 0.000 2.005 80 L HA -0.077 4.213 4.340 -0.084 0.000 0.207 80 L C 2.314 179.174 176.870 -0.017 0.000 1.072 80 L CA 2.205 57.029 54.840 -0.028 0.000 0.744 80 L CB -0.995 41.069 42.059 0.009 0.000 0.895 80 L HN 0.260 nan 8.230 nan 0.000 0.433 81 A N -0.421 122.393 122.820 -0.010 0.000 1.892 81 A HA -0.243 4.027 4.320 -0.084 0.000 0.218 81 A C 2.472 180.078 177.584 0.037 0.000 1.188 81 A CA 2.334 54.420 52.037 0.082 0.000 0.631 81 A CB -1.356 17.774 19.000 0.218 0.000 0.822 81 A HN 0.598 nan 8.150 nan 0.000 0.447 82 A N -0.750 122.047 122.820 -0.037 0.000 1.903 82 A HA -0.115 4.155 4.320 -0.084 0.000 0.219 82 A C 2.258 179.842 177.584 0.001 0.000 1.191 82 A CA 2.251 54.273 52.037 -0.026 0.000 0.638 82 A CB -1.057 17.899 19.000 -0.073 0.000 0.823 82 A HN 0.528 nan 8.150 nan 0.000 0.451 83 V N -0.574 119.329 119.914 -0.019 0.000 2.453 83 V HA -0.160 3.909 4.120 -0.084 0.000 0.247 83 V C 2.494 178.584 176.094 -0.007 0.000 1.048 83 V CA 1.685 63.969 62.300 -0.026 0.000 1.049 83 V CB -0.486 31.254 31.823 -0.138 0.000 0.672 83 V HN 0.374 nan 8.190 nan 0.000 0.457 84 V N 0.492 120.412 119.914 0.011 0.000 2.515 84 V HA -0.154 3.916 4.120 -0.084 0.000 0.250 84 V C 2.624 178.763 176.094 0.075 0.000 1.058 84 V CA 1.706 64.032 62.300 0.044 0.000 1.064 84 V CB -0.986 30.886 31.823 0.081 0.000 0.675 84 V HN 0.535 nan 8.190 nan 0.000 0.461 85 A N 0.086 122.953 122.820 0.079 0.000 1.968 85 A HA -0.161 4.109 4.320 -0.084 0.000 0.217 85 A C 2.195 179.820 177.584 0.069 0.000 1.169 85 A CA 1.643 53.732 52.037 0.088 0.000 0.638 85 A CB -0.336 18.713 19.000 0.081 0.000 0.812 85 A HN 0.511 nan 8.150 nan 0.000 0.446 86 E N 0.459 120.695 120.200 0.060 0.000 2.047 86 E HA -0.149 4.151 4.350 -0.084 0.000 0.191 86 E C 2.175 178.816 176.600 0.067 0.000 0.987 86 E CA 2.380 58.815 56.400 0.059 0.000 0.799 86 E CB -0.666 29.073 29.700 0.065 0.000 0.752 86 E HN 0.614 nan 8.360 nan 0.000 0.449 87 T N -1.557 113.042 114.554 0.077 0.000 2.857 87 T HA -0.103 4.197 4.350 -0.084 0.000 0.266 87 T C 1.811 176.557 174.700 0.077 0.000 1.048 87 T CA 0.928 63.075 62.100 0.078 0.000 1.139 87 T CB -0.217 68.701 68.868 0.083 0.000 0.874 87 T HN 0.022 nan 8.240 nan 0.000 0.455 88 Q N 1.255 121.106 119.800 0.085 0.000 2.079 88 Q HA -0.029 4.261 4.340 -0.084 0.000 0.200 88 Q C 2.308 178.374 176.000 0.110 0.000 0.974 88 Q CA 1.422 57.299 55.803 0.124 0.000 0.840 88 Q CB -0.428 28.415 28.738 0.175 0.000 0.898 88 Q HN 0.679 nan 8.270 nan 0.000 0.430 89 K N 0.638 121.081 120.400 0.071 0.000 2.360 89 K HA -0.118 4.152 4.320 -0.084 0.000 0.201 89 K C 0.917 177.544 176.600 0.044 0.000 1.046 89 K CA 0.959 57.270 56.287 0.039 0.000 0.940 89 K CB 0.140 32.660 32.500 0.033 0.000 0.748 89 K HN 0.146 nan 8.250 nan 0.000 0.465 90 N N -0.109 118.626 118.700 0.059 0.000 2.236 90 N HA 0.027 4.717 4.740 -0.084 0.000 0.196 90 N C 0.110 175.661 175.510 0.069 0.000 1.114 90 N CA 0.853 53.935 53.050 0.055 0.000 0.859 90 N CB 1.145 39.662 38.487 0.049 0.000 0.982 90 N HN 0.343 nan 8.380 nan 0.000 0.493 91 G N 2.029 110.887 108.800 0.096 0.000 2.341 91 G HA2 -0.228 3.682 3.960 -0.084 0.000 0.278 91 G HA3 -0.228 3.682 3.960 -0.084 0.000 0.278 91 G C -0.027 174.939 174.900 0.110 0.000 1.111 91 G CA 0.607 45.779 45.100 0.120 0.000 0.982 91 G HN 0.451 nan 8.290 nan 0.000 0.502 92 T N -1.751 112.868 114.554 0.108 0.000 2.893 92 T HA 0.717 5.017 4.350 -0.084 0.000 0.293 92 T C 0.234 174.985 174.700 0.085 0.000 1.027 92 T CA -1.055 61.100 62.100 0.091 0.000 0.988 92 T CB 1.815 70.723 68.868 0.066 0.000 1.043 92 T HN 0.672 nan 8.240 nan 0.000 0.461 93 I N 3.813 124.438 120.570 0.091 0.000 2.452 93 I HA 0.231 4.351 4.170 -0.084 0.000 0.287 93 I C 0.846 176.988 176.117 0.041 0.000 1.079 93 I CA -0.466 60.886 61.300 0.086 0.000 1.387 93 I CB 1.106 39.211 38.000 0.174 0.000 1.404 93 I HN 0.849 nan 8.210 nan 0.000 0.522 94 S N 6.348 122.052 115.700 0.007 0.000 2.415 94 S HA 0.441 4.861 4.470 -0.084 0.000 0.313 94 S C -0.410 174.208 174.600 0.030 0.000 1.067 94 S CA -0.834 57.369 58.200 0.006 0.000 1.099 94 S CB 0.538 63.727 63.200 -0.020 0.000 0.991 94 S HN 0.321 nan 8.310 nan 0.000 0.491 95 V N 3.909 123.849 119.914 0.045 0.000 2.498 95 V HA 0.311 4.381 4.120 -0.084 0.000 0.279 95 V C 0.053 176.172 176.094 0.042 0.000 1.048 95 V CA -0.647 61.694 62.300 0.068 0.000 0.967 95 V CB 1.310 33.180 31.823 0.078 0.000 0.988 95 V HN 0.763 nan 8.190 nan 0.000 0.473 96 V N 6.661 126.605 119.914 0.049 0.000 2.284 96 V HA 0.321 4.391 4.120 -0.084 0.000 0.274 96 V C 0.022 176.149 176.094 0.055 0.000 1.023 96 V CA -0.412 61.922 62.300 0.056 0.000 0.808 96 V CB 1.165 33.041 31.823 0.087 0.000 1.035 96 V HN 0.639 nan 8.190 nan 0.000 0.445 97 L N 5.209 126.460 121.223 0.046 0.000 2.385 97 L HA 0.592 4.882 4.340 -0.084 0.000 0.281 97 L C 0.955 177.869 176.870 0.073 0.000 1.106 97 L CA 0.443 55.309 54.840 0.043 0.000 0.856 97 L CB 0.216 42.294 42.059 0.031 0.000 1.186 97 L HN 0.724 nan 8.230 nan 0.000 0.453 98 G N 1.753 110.601 108.800 0.080 0.000 3.086 98 G HA2 0.645 4.555 3.960 -0.084 0.000 0.282 98 G HA3 0.645 4.555 3.960 -0.084 0.000 0.282 98 G C 0.004 174.976 174.900 0.120 0.000 1.343 98 G CA 0.086 45.263 45.100 0.129 0.000 0.895 98 G HN 0.566 nan 8.290 nan 0.000 0.557 99 G N -0.645 108.257 108.800 0.169 0.000 3.226 99 G HA2 0.420 4.329 3.960 -0.084 0.000 0.190 99 G HA3 0.420 4.329 3.960 -0.084 0.000 0.190 99 G C -0.150 174.836 174.900 0.144 0.000 1.988 99 G CA 0.613 45.799 45.100 0.143 0.000 0.859 99 G HN 0.863 nan 8.290 nan 0.000 0.631 100 D N -2.278 118.232 120.400 0.183 0.000 2.313 100 D HA 0.141 4.731 4.640 -0.084 0.000 0.247 100 D C 0.828 177.305 176.300 0.295 0.000 1.094 100 D CA -0.414 53.723 54.000 0.228 0.000 0.925 100 D CB 0.903 41.848 40.800 0.242 0.000 1.188 100 D HN 0.506 nan 8.370 nan 0.000 0.430 101 H N -0.023 119.164 119.070 0.194 0.000 2.539 101 H HA -0.165 4.345 4.556 -0.076 0.000 0.292 101 H C 1.640 177.109 175.328 0.236 0.000 1.069 101 H CA 0.848 56.994 56.048 0.163 0.000 1.244 101 H CB 0.398 30.239 29.762 0.133 0.000 1.365 101 H HN 0.540 nan 8.280 nan 0.000 0.575 102 S N -0.369 115.561 115.700 0.383 0.000 2.474 102 S HA -0.111 4.309 4.470 -0.084 0.000 0.235 102 S C 1.760 176.504 174.600 0.240 0.000 0.997 102 S CA 0.553 58.927 58.200 0.291 0.000 0.949 102 S CB -0.022 63.358 63.200 0.299 0.000 0.766 102 S HN 0.301 nan 8.310 nan 0.000 0.517 103 M N 1.261 121.015 119.600 0.256 0.000 2.618 103 M HA 0.345 4.775 4.480 -0.084 0.000 0.240 103 M C 1.943 178.369 176.300 0.210 0.000 1.123 103 M CA 0.266 55.665 55.300 0.165 0.000 1.060 103 M CB -1.343 31.356 32.600 0.166 0.000 1.535 103 M HN 0.579 nan 8.290 nan 0.000 0.507 104 A N -0.180 122.805 122.820 0.275 0.000 2.169 104 A HA 0.057 4.327 4.320 -0.084 0.000 0.212 104 A C 2.143 179.881 177.584 0.257 0.000 1.153 104 A CA 0.409 52.629 52.037 0.305 0.000 0.756 104 A CB -0.423 18.763 19.000 0.309 0.000 0.813 104 A HN 0.407 nan 8.150 nan 0.000 0.471 105 I N -0.289 120.413 120.570 0.221 0.000 2.142 105 I HA -0.212 3.908 4.170 -0.084 0.000 0.240 105 I C 2.709 178.993 176.117 0.279 0.000 1.078 105 I CA 1.444 62.863 61.300 0.197 0.000 1.343 105 I CB -0.546 37.555 38.000 0.167 0.000 1.046 105 I HN 0.395 nan 8.210 nan 0.000 0.405 106 G N -0.700 108.284 108.800 0.307 0.000 2.408 106 G HA2 -0.240 3.669 3.960 -0.084 0.000 0.217 106 G HA3 -0.240 3.669 3.960 -0.084 0.000 0.217 106 G C 1.732 176.759 174.900 0.211 0.000 1.150 106 G CA 0.907 46.184 45.100 0.295 0.000 0.776 106 G HN 0.357 nan 8.290 nan 0.000 0.542 107 S N 0.309 116.128 115.700 0.198 0.000 2.363 107 S HA -0.107 4.312 4.470 -0.084 0.000 0.218 107 S C 2.387 177.087 174.600 0.165 0.000 1.035 107 S CA 1.271 59.600 58.200 0.215 0.000 1.043 107 S CB -0.382 62.999 63.200 0.303 0.000 0.986 107 S HN 0.331 nan 8.310 nan 0.000 0.423 108 I N 0.944 121.535 120.570 0.035 0.000 2.091 108 I HA -0.212 3.908 4.170 -0.084 0.000 0.239 108 I C 2.708 178.832 176.117 0.011 0.000 1.061 108 I CA 1.499 62.681 61.300 -0.197 0.000 1.317 108 I CB -0.957 36.936 38.000 -0.179 0.000 1.031 108 I HN 0.314 nan 8.210 nan 0.000 0.401 109 S N 0.827 116.580 115.700 0.088 0.000 2.380 109 S HA -0.251 4.169 4.470 -0.084 0.000 0.229 109 S C 2.077 176.776 174.600 0.165 0.000 1.050 109 S CA 1.892 60.171 58.200 0.131 0.000 1.100 109 S CB -1.041 62.298 63.200 0.233 0.000 0.984 109 S HN 0.695 nan 8.310 nan 0.000 0.434 110 G N -0.064 108.856 108.800 0.201 0.000 2.442 110 G HA2 -0.281 3.629 3.960 -0.084 0.000 0.219 110 G HA3 -0.281 3.629 3.960 -0.084 0.000 0.219 110 G C 1.160 176.184 174.900 0.206 0.000 1.141 110 G CA 1.323 46.529 45.100 0.178 0.000 0.763 110 G HN 0.714 nan 8.290 nan 0.000 0.554 111 H N 0.444 119.567 119.070 0.088 0.000 2.299 111 H HA 0.077 4.583 4.556 -0.082 0.000 0.302 111 H C 2.881 178.277 175.328 0.114 0.000 1.078 111 H CA 0.865 56.983 56.048 0.116 0.000 1.323 111 H CB 0.067 29.885 29.762 0.094 0.000 1.381 111 H HN 0.330 nan 8.280 nan 0.000 0.498 112 A N 1.206 124.075 122.820 0.081 0.000 2.024 112 A HA -0.203 4.067 4.320 -0.084 0.000 0.220 112 A C 2.370 179.981 177.584 0.046 0.000 1.164 112 A CA 1.443 53.478 52.037 -0.002 0.000 0.643 112 A CB -0.542 18.446 19.000 -0.020 0.000 0.806 112 A HN 0.460 nan 8.150 nan 0.000 0.451 113 R N -0.950 119.598 120.500 0.081 0.000 2.096 113 R HA -0.090 4.200 4.340 -0.084 0.000 0.235 113 R C 1.906 178.222 176.300 0.027 0.000 1.127 113 R CA 1.586 57.723 56.100 0.061 0.000 0.968 113 R CB -0.300 30.050 30.300 0.082 0.000 0.861 113 R HN 0.450 nan 8.270 nan 0.000 0.440 114 V N -0.961 118.970 119.914 0.029 0.000 2.500 114 V HA -0.092 3.978 4.120 -0.084 0.000 0.243 114 V C 0.145 176.081 176.094 -0.263 0.000 1.039 114 V CA 1.209 63.444 62.300 -0.107 0.000 1.053 114 V CB -0.230 31.532 31.823 -0.101 0.000 0.695 114 V HN 0.280 nan 8.190 nan 0.000 0.463 115 H N 0.882 119.981 119.070 0.048 0.000 2.697 115 H HA 0.271 4.776 4.556 -0.085 0.000 0.270 115 H C -1.767 173.532 175.328 -0.048 0.000 1.188 115 H CA -1.699 54.349 56.048 -0.001 0.000 1.322 115 H CB 1.150 30.903 29.762 -0.014 0.000 1.405 115 H HN 0.128 nan 8.280 nan 0.000 0.502 116 P HA -0.163 nan 4.420 nan 0.000 0.220 116 P C 0.747 178.051 177.300 0.008 0.000 1.148 116 P CA 1.124 64.234 63.100 0.016 0.000 0.803 116 P CB 0.532 32.237 31.700 0.008 0.000 0.782 117 D N 0.385 120.802 120.400 0.028 0.000 2.325 117 D HA -0.006 4.584 4.640 -0.084 0.000 0.225 117 D C 0.998 177.294 176.300 -0.007 0.000 1.096 117 D CA -0.202 53.804 54.000 0.010 0.000 0.844 117 D CB -0.510 40.302 40.800 0.019 0.000 0.925 117 D HN 0.062 nan 8.370 nan 0.000 0.513 118 L N 0.758 121.961 121.223 -0.033 0.000 2.468 118 L HA 0.362 4.652 4.340 -0.084 0.000 0.253 118 L C 0.340 177.192 176.870 -0.029 0.000 1.237 118 L CA -0.966 53.830 54.840 -0.074 0.000 0.823 118 L CB -0.537 41.381 42.059 -0.235 0.000 1.124 118 L HN 0.231 nan 8.230 nan 0.000 0.504 119 C N -0.887 118.421 119.300 0.014 0.000 2.971 119 C HA 0.908 5.318 4.460 -0.084 0.000 0.310 119 C C -0.059 175.002 174.990 0.118 0.000 1.285 119 C CA -0.826 58.225 59.018 0.056 0.000 1.593 119 C CB 1.084 28.864 27.740 0.068 0.000 2.076 119 C HN 0.721 nan 8.230 nan 0.000 0.472 120 V N 1.896 121.885 119.914 0.124 0.000 2.487 120 V HA 0.489 4.558 4.120 -0.084 0.000 0.298 120 V C -0.298 175.885 176.094 0.149 0.000 1.028 120 V CA -0.276 62.134 62.300 0.183 0.000 0.860 120 V CB 1.516 33.457 31.823 0.196 0.000 0.991 120 V HN 0.816 nan 8.190 nan 0.000 0.427 121 I N 4.637 125.303 120.570 0.160 0.000 2.388 121 I HA 0.244 4.364 4.170 -0.084 0.000 0.281 121 I C -0.597 175.609 176.117 0.149 0.000 1.046 121 I CA -0.149 61.214 61.300 0.104 0.000 1.187 121 I CB 0.769 38.793 38.000 0.040 0.000 1.351 121 I HN 0.675 nan 8.210 nan 0.000 0.472 122 W N 8.341 129.603 121.300 -0.064 0.000 2.357 122 W HA 0.421 5.062 4.660 -0.033 0.000 0.317 122 W C -1.305 175.231 176.519 0.028 0.000 1.101 122 W CA -0.423 56.917 57.345 -0.007 0.000 1.380 122 W CB 1.205 30.604 29.460 -0.101 0.000 1.266 122 W HN 0.070 nan 8.180 nan 0.000 0.419 123 V N 7.348 127.205 119.914 -0.096 0.000 2.383 123 V HA 0.267 4.336 4.120 -0.084 0.000 0.275 123 V C -0.167 175.801 176.094 -0.210 0.000 1.036 123 V CA 0.108 62.258 62.300 -0.250 0.000 0.889 123 V CB 1.105 32.436 31.823 -0.820 0.000 0.985 123 V HN 0.565 nan 8.190 nan 0.000 0.459 124 D N 3.876 124.294 120.400 0.030 0.000 2.755 124 D HA 0.472 5.062 4.640 -0.084 0.000 0.277 124 D C 0.031 176.355 176.300 0.040 0.000 1.261 124 D CA 0.055 54.100 54.000 0.074 0.000 0.759 124 D CB 1.584 42.555 40.800 0.284 0.000 1.279 124 D HN 0.463 nan 8.370 nan 0.000 0.420 125 A N 0.450 123.189 122.820 -0.135 0.000 2.345 125 A HA 0.339 4.609 4.320 -0.084 0.000 0.225 125 A C -0.004 177.299 177.584 -0.469 0.000 1.243 125 A CA 0.514 52.365 52.037 -0.310 0.000 0.875 125 A CB -0.516 18.236 19.000 -0.413 0.000 0.929 125 A HN 0.502 nan 8.150 nan 0.000 0.502 126 H N -3.027 116.102 119.070 0.099 0.000 2.907 126 H HA 0.435 4.938 4.556 -0.088 0.000 0.361 126 H C 1.160 176.497 175.328 0.015 0.000 1.194 126 H CA -0.095 55.977 56.048 0.041 0.000 1.152 126 H CB 1.465 31.271 29.762 0.072 0.000 1.867 126 H HN 0.116 nan 8.280 nan 0.000 0.561 127 T N -3.189 111.355 114.554 -0.017 0.000 3.015 127 T HA 0.044 4.343 4.350 -0.084 0.000 0.250 127 T C 0.140 174.798 174.700 -0.071 0.000 1.057 127 T CA 0.306 62.223 62.100 -0.305 0.000 1.066 127 T CB -0.148 68.450 68.868 -0.451 0.000 0.959 127 T HN 0.662 nan 8.240 nan 0.000 0.488 128 D N 0.525 120.948 120.400 0.038 0.000 2.701 128 D HA -0.150 4.440 4.640 -0.084 0.000 0.235 128 D C 0.034 176.276 176.300 -0.097 0.000 1.155 128 D CA 0.434 54.454 54.000 0.033 0.000 0.649 128 D CB -1.655 39.300 40.800 0.258 0.000 1.050 128 D HN 0.617 nan 8.370 nan 0.000 0.425 129 I N -0.707 119.795 120.570 -0.113 0.000 3.762 129 I HA 0.031 4.151 4.170 -0.084 0.000 0.333 129 I C -0.185 175.846 176.117 -0.143 0.000 1.566 129 I CA -0.285 60.929 61.300 -0.143 0.000 1.129 129 I CB 0.110 38.036 38.000 -0.123 0.000 1.218 129 I HN -0.106 nan 8.210 nan 0.000 0.456 130 N N 2.539 121.166 118.700 -0.122 0.000 2.470 130 N HA 0.086 4.776 4.740 -0.084 0.000 0.268 130 N C 0.219 175.587 175.510 -0.235 0.000 1.136 130 N CA 0.271 53.245 53.050 -0.127 0.000 0.961 130 N CB 1.140 39.585 38.487 -0.070 0.000 1.067 130 N HN 0.275 nan 8.380 nan 0.000 0.468 131 T N -0.580 113.801 114.554 -0.289 0.000 2.904 131 T HA 0.271 4.571 4.350 -0.084 0.000 0.290 131 T C -1.901 172.582 174.700 -0.362 0.000 1.018 131 T CA -1.713 60.052 62.100 -0.558 0.000 1.075 131 T CB 1.495 70.100 68.868 -0.440 0.000 0.986 131 T HN 0.142 nan 8.240 nan 0.000 0.523 132 P HA 0.052 nan 4.420 nan 0.000 0.238 132 P C 0.579 177.889 177.300 0.018 0.000 1.175 132 P CA 0.733 63.790 63.100 -0.071 0.000 0.757 132 P CB -0.106 31.653 31.700 0.099 0.000 0.839 133 L N -2.110 119.100 121.223 -0.021 0.000 2.590 133 L HA 0.051 4.341 4.340 -0.084 0.000 0.181 133 L C 2.155 179.016 176.870 -0.014 0.000 1.134 133 L CA 1.196 56.045 54.840 0.015 0.000 0.850 133 L CB -1.274 40.818 42.059 0.055 0.000 1.172 133 L HN -0.102 nan 8.230 nan 0.000 0.498 134 T N -1.176 113.359 114.554 -0.032 0.000 3.163 134 T HA 0.178 4.478 4.350 -0.084 0.000 0.260 134 T C 0.688 175.368 174.700 -0.033 0.000 1.156 134 T CA 0.241 62.321 62.100 -0.033 0.000 1.072 134 T CB -0.423 68.428 68.868 -0.029 0.000 0.937 134 T HN 0.196 nan 8.240 nan 0.000 0.528 135 A N 1.504 124.304 122.820 -0.034 0.000 2.309 135 A HA 0.590 4.860 4.320 -0.084 0.000 0.290 135 A C 0.536 178.119 177.584 -0.003 0.000 1.206 135 A CA -0.575 51.450 52.037 -0.019 0.000 0.850 135 A CB 0.405 19.395 19.000 -0.016 0.000 1.118 135 A HN 0.400 nan 8.150 nan 0.000 0.523 136 S N 3.523 119.223 115.700 -0.000 0.000 2.505 136 S HA 0.507 4.927 4.470 -0.084 0.000 0.276 136 S C 0.497 175.108 174.600 0.017 0.000 1.274 136 S CA 0.471 58.673 58.200 0.004 0.000 1.053 136 S CB -0.571 62.630 63.200 0.001 0.000 0.919 136 S HN 1.692 nan 8.310 nan 0.000 0.490 137 S N 2.487 118.197 115.700 0.017 0.000 3.722 137 S HA -0.094 4.325 4.470 -0.084 0.000 0.687 137 S C 0.251 174.875 174.600 0.040 0.000 1.930 137 S CA 0.291 58.506 58.200 0.025 0.000 2.028 137 S CB -1.166 62.049 63.200 0.025 0.000 0.336 137 S HN 1.568 nan 8.310 nan 0.000 1.368 138 G N 1.183 110.012 108.800 0.048 0.000 4.519 138 G HA2 0.506 4.416 3.960 -0.084 0.000 0.336 138 G HA3 0.506 4.416 3.960 -0.084 0.000 0.336 138 G C -0.798 174.151 174.900 0.083 0.000 1.491 138 G CA -0.474 44.670 45.100 0.074 0.000 1.008 138 G HN 0.459 nan 8.290 nan 0.000 0.515 139 N N 1.971 120.725 118.700 0.090 0.000 2.558 139 N HA 0.187 4.877 4.740 -0.084 0.000 0.242 139 N C 1.444 177.078 175.510 0.207 0.000 0.979 139 N CA -0.513 52.577 53.050 0.066 0.000 0.931 139 N CB 2.319 40.745 38.487 -0.101 0.000 1.122 139 N HN 0.187 nan 8.380 nan 0.000 0.508 140 L N 1.148 122.481 121.223 0.183 0.000 2.351 140 L HA -0.225 4.065 4.340 -0.084 0.000 0.220 140 L C 1.960 178.996 176.870 0.276 0.000 1.127 140 L CA 1.282 56.241 54.840 0.198 0.000 0.786 140 L CB -0.645 41.505 42.059 0.152 0.000 0.914 140 L HN 0.685 nan 8.230 nan 0.000 0.443 141 H N -2.032 117.117 119.070 0.131 0.000 2.568 141 H HA 0.014 4.522 4.556 -0.081 0.000 0.281 141 H C 1.510 176.940 175.328 0.169 0.000 1.028 141 H CA 0.340 56.491 56.048 0.171 0.000 1.199 141 H CB -0.067 29.787 29.762 0.154 0.000 1.352 141 H HN 0.248 nan 8.280 nan 0.000 0.605 142 G N -0.100 108.820 108.800 0.199 0.000 3.695 142 G HA2 0.059 3.969 3.960 -0.084 0.000 0.277 142 G HA3 0.059 3.969 3.960 -0.084 0.000 0.277 142 G C 0.727 175.654 174.900 0.045 0.000 1.001 142 G CA -0.285 44.829 45.100 0.023 0.000 0.837 142 G HN 0.434 nan 8.290 nan 0.000 0.492 143 Q N -0.354 119.502 119.800 0.094 0.000 2.185 143 Q HA 0.097 4.387 4.340 -0.084 0.000 0.234 143 Q C -1.275 174.790 176.000 0.107 0.000 0.819 143 Q CA -0.840 54.995 55.803 0.053 0.000 0.961 143 Q CB 0.762 29.569 28.738 0.116 0.000 1.140 143 Q HN 0.198 nan 8.270 nan 0.000 0.492 144 P HA -0.271 nan 4.420 nan 0.000 0.212 144 P C 1.477 178.782 177.300 0.008 0.000 1.128 144 P CA 1.547 64.721 63.100 0.124 0.000 0.961 144 P CB -0.059 31.780 31.700 0.232 0.000 0.782 145 V N -0.725 119.055 119.914 -0.224 0.000 2.613 145 V HA -0.326 3.743 4.120 -0.084 0.000 0.259 145 V C 2.341 178.331 176.094 -0.174 0.000 1.099 145 V CA 2.172 64.292 62.300 -0.301 0.000 1.115 145 V CB -1.904 29.649 31.823 -0.450 0.000 0.686 145 V HN 0.191 nan 8.190 nan 0.000 0.481 146 A N -0.612 122.103 122.820 -0.175 0.000 1.897 146 A HA -0.069 4.201 4.320 -0.084 0.000 0.215 146 A C 1.928 179.346 177.584 -0.277 0.000 1.181 146 A CA 1.379 53.234 52.037 -0.303 0.000 0.620 146 A CB -0.568 18.087 19.000 -0.576 0.000 0.821 146 A HN 0.475 nan 8.150 nan 0.000 0.443 147 F N -0.119 119.716 119.950 -0.192 0.000 2.407 147 F HA 0.043 4.528 4.527 -0.070 0.000 0.299 147 F C 1.890 177.633 175.800 -0.094 0.000 1.097 147 F CA 0.879 58.809 58.000 -0.116 0.000 1.422 147 F CB -0.153 38.699 39.000 -0.247 0.000 1.067 147 F HN 0.095 nan 8.300 nan 0.000 0.539 148 L N -1.130 120.123 121.223 0.051 0.000 2.253 148 L HA 0.084 4.373 4.340 -0.084 0.000 0.205 148 L C 0.836 177.686 176.870 -0.032 0.000 1.078 148 L CA 0.044 54.882 54.840 -0.003 0.000 0.805 148 L CB -0.202 41.849 42.059 -0.013 0.000 0.963 148 L HN -0.092 nan 8.230 nan 0.000 0.459 149 L N 1.249 122.440 121.223 -0.053 0.000 2.499 149 L HA -0.072 4.218 4.340 -0.084 0.000 0.273 149 L C 1.313 178.164 176.870 -0.033 0.000 1.195 149 L CA 0.293 55.101 54.840 -0.053 0.000 0.882 149 L CB 0.838 42.856 42.059 -0.068 0.000 1.133 149 L HN 0.196 nan 8.230 nan 0.000 0.483 150 K N 2.158 122.538 120.400 -0.035 0.000 2.025 150 K HA -0.168 4.102 4.320 -0.084 0.000 0.207 150 K C 1.498 178.079 176.600 -0.032 0.000 1.049 150 K CA 1.367 57.634 56.287 -0.033 0.000 0.933 150 K CB 0.081 32.562 32.500 -0.033 0.000 0.714 150 K HN 0.528 nan 8.250 nan 0.000 0.438 151 E N 0.696 120.877 120.200 -0.030 0.000 2.396 151 E HA -0.161 4.139 4.350 -0.084 0.000 0.200 151 E C 1.365 177.954 176.600 -0.019 0.000 1.023 151 E CA 0.750 57.133 56.400 -0.028 0.000 0.857 151 E CB -0.018 29.664 29.700 -0.031 0.000 0.775 151 E HN 0.104 nan 8.360 nan 0.000 0.525 152 L N 0.104 121.324 121.223 -0.005 0.000 2.408 152 L HA 0.115 4.404 4.340 -0.084 0.000 0.215 152 L C 0.851 177.756 176.870 0.057 0.000 1.081 152 L CA 0.385 55.253 54.840 0.046 0.000 0.840 152 L CB -0.050 42.044 42.059 0.057 0.000 1.002 152 L HN -0.109 nan 8.230 nan 0.000 0.468 153 K N -0.028 120.363 120.400 -0.016 0.000 2.511 153 K HA 0.191 4.460 4.320 -0.084 0.000 0.280 153 K C 1.121 177.579 176.600 -0.237 0.000 1.008 153 K CA 1.071 57.261 56.287 -0.163 0.000 1.050 153 K CB 0.013 32.436 32.500 -0.128 0.000 0.889 153 K HN 0.313 nan 8.250 nan 0.000 0.484 154 G N 3.610 112.141 108.800 -0.447 0.000 2.217 154 G HA2 -0.206 3.704 3.960 -0.084 0.000 0.246 154 G HA3 -0.206 3.704 3.960 -0.084 0.000 0.246 154 G C 0.467 175.210 174.900 -0.262 0.000 0.990 154 G CA 0.125 45.031 45.100 -0.323 0.000 0.627 154 G HN 0.608 nan 8.290 nan 0.000 0.522 155 K N 0.152 120.429 120.400 -0.205 0.000 2.437 155 K HA 0.430 4.700 4.320 -0.084 0.000 0.198 155 K C 0.249 176.919 176.600 0.116 0.000 1.024 155 K CA 0.478 56.761 56.287 -0.007 0.000 1.148 155 K CB -0.495 32.057 32.500 0.087 0.000 0.860 155 K HN 0.850 nan 8.250 nan 0.000 0.515 156 F N -2.006 117.907 119.950 -0.062 0.000 2.719 156 F HA 0.487 4.953 4.527 -0.103 0.000 0.309 156 F C -3.133 172.662 175.800 -0.009 0.000 1.138 156 F CA -3.086 54.889 58.000 -0.042 0.000 0.943 156 F CB 0.294 39.238 39.000 -0.092 0.000 1.304 156 F HN -0.305 nan 8.300 nan 0.000 0.445 157 P HA 0.106 nan 4.420 nan 0.000 0.263 157 P C -0.762 176.624 177.300 0.142 0.000 1.195 157 P CA 0.216 63.449 63.100 0.221 0.000 0.762 157 P CB 0.454 32.452 31.700 0.497 0.000 0.799 158 D N 1.714 122.075 120.400 -0.065 0.000 2.472 158 D HA 0.023 4.613 4.640 -0.084 0.000 0.237 158 D C 0.195 176.346 176.300 -0.248 0.000 1.141 158 D CA 0.365 54.297 54.000 -0.113 0.000 0.875 158 D CB 0.660 41.396 40.800 -0.107 0.000 1.192 158 D HN 0.007 nan 8.370 nan 0.000 0.450 159 V N 3.848 123.707 119.914 -0.091 0.000 2.539 159 V HA 0.204 4.274 4.120 -0.084 0.000 0.292 159 V C -2.055 173.989 176.094 -0.083 0.000 1.045 159 V CA -1.705 60.425 62.300 -0.283 0.000 0.945 159 V CB 1.548 33.558 31.823 0.312 0.000 0.993 159 V HN 0.379 nan 8.190 nan 0.000 0.464 160 P HA 0.264 nan 4.420 nan 0.000 0.263 160 P C 0.740 178.027 177.300 -0.023 0.000 1.276 160 P CA 1.020 64.089 63.100 -0.051 0.000 0.986 160 P CB 0.120 31.820 31.700 0.001 0.000 1.105 161 G N 1.366 110.152 108.800 -0.023 0.000 2.205 161 G HA2 -0.233 3.677 3.960 -0.084 0.000 0.180 161 G HA3 -0.233 3.677 3.960 -0.084 0.000 0.180 161 G C 0.382 175.191 174.900 -0.151 0.000 1.004 161 G CA -0.502 44.507 45.100 -0.151 0.000 0.670 161 G HN 0.426 nan 8.290 nan 0.000 0.496 162 F N 1.598 121.667 119.950 0.197 0.000 2.746 162 F HA 0.206 4.690 4.527 -0.072 0.000 0.320 162 F C 2.348 177.985 175.800 -0.271 0.000 1.097 162 F CA 0.760 58.758 58.000 -0.004 0.000 1.195 162 F CB 0.706 39.685 39.000 -0.035 0.000 1.056 162 F HN 0.208 nan 8.300 nan 0.000 0.562 163 S N 1.325 117.095 115.700 0.116 0.000 2.387 163 S HA -0.251 4.169 4.470 -0.084 0.000 0.230 163 S C 1.985 176.574 174.600 -0.019 0.000 1.035 163 S CA 1.412 59.638 58.200 0.044 0.000 1.014 163 S CB -1.149 62.101 63.200 0.083 0.000 0.836 163 S HN 0.658 nan 8.310 nan 0.000 0.466 164 W N 2.523 123.854 121.300 0.051 0.000 2.341 164 W HA 0.077 4.693 4.660 -0.073 0.000 0.283 164 W C 0.331 176.889 176.519 0.065 0.000 1.215 164 W CA 0.144 57.510 57.345 0.036 0.000 1.211 164 W CB -1.697 27.766 29.460 0.004 0.000 1.131 164 W HN 0.058 nan 8.180 nan 0.000 0.552 165 V N 2.665 122.028 119.914 -0.918 0.000 2.999 165 V HA 0.111 4.181 4.120 -0.084 0.000 0.307 165 V C 0.450 176.392 176.094 -0.253 0.000 1.084 165 V CA 0.710 62.561 62.300 -0.749 0.000 1.155 165 V CB 0.771 32.150 31.823 -0.740 0.000 0.975 165 V HN 0.029 nan 8.190 nan 0.000 0.490 166 T N 4.574 119.034 114.554 -0.157 0.000 2.965 166 T HA 0.339 4.639 4.350 -0.084 0.000 0.306 166 T C -2.671 171.994 174.700 -0.059 0.000 0.991 166 T CA -0.970 61.087 62.100 -0.071 0.000 1.001 166 T CB 1.561 70.415 68.868 -0.024 0.000 0.984 166 T HN 0.455 nan 8.240 nan 0.000 0.446 167 P HA 0.040 nan 4.420 nan 0.000 0.255 167 P C 0.782 178.063 177.300 -0.033 0.000 1.173 167 P CA -0.056 63.022 63.100 -0.037 0.000 0.780 167 P CB -0.079 31.599 31.700 -0.037 0.000 0.758 168 C N 3.900 123.181 119.300 -0.030 0.000 3.183 168 C HA 0.464 4.874 4.460 -0.084 0.000 0.285 168 C C 0.602 175.574 174.990 -0.030 0.000 1.313 168 C CA -0.591 58.411 59.018 -0.026 0.000 1.711 168 C CB -0.970 26.757 27.740 -0.021 0.000 2.135 168 C HN 0.494 nan 8.230 nan 0.000 0.651 169 I N -0.589 119.960 120.570 -0.034 0.000 2.686 169 I HA 0.611 4.730 4.170 -0.084 0.000 0.295 169 I C -0.759 175.336 176.117 -0.036 0.000 1.114 169 I CA -0.495 60.784 61.300 -0.034 0.000 1.038 169 I CB 1.432 39.410 38.000 -0.036 0.000 1.238 169 I HN -0.022 nan 8.210 nan 0.000 0.420 170 S N 3.210 118.892 115.700 -0.029 0.000 2.693 170 S HA 0.652 5.072 4.470 -0.084 0.000 0.276 170 S C 1.330 175.919 174.600 -0.018 0.000 1.192 170 S CA 0.049 58.234 58.200 -0.026 0.000 0.994 170 S CB 1.649 64.834 63.200 -0.024 0.000 1.012 170 S HN 0.902 nan 8.310 nan 0.000 0.550 171 A N 0.651 123.465 122.820 -0.010 0.000 2.216 171 A HA 0.023 4.293 4.320 -0.084 0.000 0.214 171 A C 1.620 179.252 177.584 0.079 0.000 1.160 171 A CA 1.294 53.339 52.037 0.013 0.000 0.725 171 A CB -0.288 18.717 19.000 0.009 0.000 0.784 171 A HN 0.515 nan 8.150 nan 0.000 0.472 172 K N -0.045 120.386 120.400 0.052 0.000 2.374 172 K HA 0.100 4.370 4.320 -0.084 0.000 0.196 172 K C 0.244 176.841 176.600 -0.004 0.000 1.023 172 K CA 0.501 56.812 56.287 0.041 0.000 1.103 172 K CB 0.196 32.661 32.500 -0.058 0.000 0.848 172 K HN 0.382 nan 8.250 nan 0.000 0.528 173 D N -0.595 119.828 120.400 0.038 0.000 2.441 173 D HA 0.101 4.691 4.640 -0.084 0.000 0.210 173 D C -0.148 176.197 176.300 0.076 0.000 1.102 173 D CA 0.044 54.063 54.000 0.033 0.000 0.840 173 D CB 1.080 41.879 40.800 -0.001 0.000 0.990 173 D HN 0.179 nan 8.370 nan 0.000 0.505 174 I N 1.300 121.915 120.570 0.076 0.000 2.474 174 I HA 0.312 4.432 4.170 -0.084 0.000 0.294 174 I C -1.390 174.734 176.117 0.011 0.000 1.005 174 I CA -0.623 60.676 61.300 -0.002 0.000 1.113 174 I CB 2.016 39.915 38.000 -0.168 0.000 1.289 174 I HN -0.414 nan 8.210 nan 0.000 0.436 175 V N 7.278 127.189 119.914 -0.006 0.000 2.656 175 V HA 0.433 4.503 4.120 -0.084 0.000 0.307 175 V C -1.182 174.932 176.094 0.033 0.000 1.051 175 V CA -0.508 61.818 62.300 0.043 0.000 0.893 175 V CB 1.997 33.904 31.823 0.140 0.000 0.999 175 V HN 0.537 nan 8.190 nan 0.000 0.426 176 Y N 4.223 124.650 120.300 0.211 0.000 2.387 176 Y HA 0.724 5.200 4.550 -0.123 0.000 0.330 176 Y C 0.173 176.237 175.900 0.273 0.000 1.133 176 Y CA -0.802 57.439 58.100 0.235 0.000 1.152 176 Y CB 1.675 40.248 38.460 0.188 0.000 1.215 176 Y HN 0.386 nan 8.280 nan 0.000 0.466 177 I N 1.317 122.115 120.570 0.381 0.000 2.534 177 I HA 0.479 4.599 4.170 -0.084 0.000 0.288 177 I C 0.486 176.682 176.117 0.132 0.000 1.077 177 I CA -0.517 60.908 61.300 0.209 0.000 1.051 177 I CB 2.148 40.150 38.000 0.003 0.000 1.234 177 I HN 0.780 nan 8.210 nan 0.000 0.425 178 G N 5.037 113.911 108.800 0.123 0.000 2.232 178 G HA2 -0.205 3.705 3.960 -0.084 0.000 0.226 178 G HA3 -0.205 3.705 3.960 -0.084 0.000 0.226 178 G C 0.297 175.219 174.900 0.037 0.000 0.996 178 G CA -0.574 44.561 45.100 0.059 0.000 0.626 178 G HN 0.495 nan 8.290 nan 0.000 0.509 179 L N 0.542 121.791 121.223 0.044 0.000 2.667 179 L HA 0.111 4.401 4.340 -0.084 0.000 0.296 179 L C 1.838 178.687 176.870 -0.035 0.000 1.252 179 L CA 1.751 56.566 54.840 -0.042 0.000 0.891 179 L CB 0.144 42.139 42.059 -0.106 0.000 1.141 179 L HN 0.718 nan 8.230 nan 0.000 0.501 180 R N 0.238 120.696 120.500 -0.070 0.000 2.517 180 R HA 0.105 4.395 4.340 -0.084 0.000 0.228 180 R C -0.384 175.895 176.300 -0.035 0.000 0.950 180 R CA -0.317 55.758 56.100 -0.041 0.000 1.314 180 R CB 0.185 30.469 30.300 -0.027 0.000 1.739 180 R HN 0.525 nan 8.270 nan 0.000 0.481 181 D N 1.858 122.238 120.400 -0.035 0.000 2.443 181 D HA 0.293 4.882 4.640 -0.084 0.000 0.281 181 D C -1.169 175.184 176.300 0.088 0.000 1.210 181 D CA -0.346 53.683 54.000 0.049 0.000 0.875 181 D CB 1.480 42.361 40.800 0.136 0.000 1.125 181 D HN 0.063 nan 8.370 nan 0.000 0.503 182 V N 2.010 121.925 119.914 0.002 0.000 2.630 182 V HA 0.416 4.486 4.120 -0.084 0.000 0.305 182 V C 0.464 176.549 176.094 -0.016 0.000 1.046 182 V CA -0.854 61.434 62.300 -0.020 0.000 0.934 182 V CB 1.859 33.633 31.823 -0.082 0.000 1.003 182 V HN 0.337 nan 8.190 nan 0.000 0.451 183 D N 4.056 124.451 120.400 -0.009 0.000 2.411 183 D HA 0.284 4.874 4.640 -0.084 0.000 0.251 183 D C -1.593 174.717 176.300 0.017 0.000 1.201 183 D CA -1.661 52.336 54.000 -0.005 0.000 0.996 183 D CB 0.921 41.716 40.800 -0.009 0.000 1.101 183 D HN 0.224 nan 8.370 nan 0.000 0.504 184 P HA -0.043 nan 4.420 nan 0.000 0.215 184 P C 1.320 178.672 177.300 0.086 0.000 1.157 184 P CA 1.367 64.488 63.100 0.035 0.000 0.863 184 P CB 0.179 31.876 31.700 -0.004 0.000 0.787 185 G N 0.243 109.068 108.800 0.041 0.000 2.484 185 G HA2 -0.253 3.657 3.960 -0.084 0.000 0.215 185 G HA3 -0.253 3.657 3.960 -0.084 0.000 0.215 185 G C 1.449 176.405 174.900 0.092 0.000 1.219 185 G CA 0.728 45.861 45.100 0.055 0.000 0.791 185 G HN 0.247 nan 8.290 nan 0.000 0.550 186 E N -0.462 119.754 120.200 0.027 0.000 2.097 186 E HA -0.238 4.061 4.350 -0.084 0.000 0.196 186 E C 2.185 178.767 176.600 -0.031 0.000 1.000 186 E CA 1.107 57.493 56.400 -0.024 0.000 0.804 186 E CB -0.345 29.317 29.700 -0.064 0.000 0.740 186 E HN 0.593 nan 8.360 nan 0.000 0.454 187 H N -0.169 118.857 119.070 -0.073 0.000 2.321 187 H HA -0.197 4.324 4.556 -0.059 0.000 0.300 187 H C 2.108 177.413 175.328 -0.037 0.000 1.087 187 H CA 1.854 57.841 56.048 -0.102 0.000 1.319 187 H CB -0.214 29.503 29.762 -0.075 0.000 1.379 187 H HN 0.222 nan 8.280 nan 0.000 0.501 188 Y N 1.443 121.711 120.300 -0.053 0.000 2.030 188 Y HA -0.265 4.257 4.550 -0.046 0.000 0.274 188 Y C 2.809 178.632 175.900 -0.129 0.000 1.153 188 Y CA 2.148 60.199 58.100 -0.080 0.000 1.115 188 Y CB -0.818 37.631 38.460 -0.017 0.000 0.969 188 Y HN 0.146 nan 8.280 nan 0.000 0.488 189 I N 0.565 121.102 120.570 -0.055 0.000 2.145 189 I HA -0.365 3.754 4.170 -0.084 0.000 0.244 189 I C 2.543 178.535 176.117 -0.208 0.000 1.075 189 I CA 2.230 63.446 61.300 -0.140 0.000 1.332 189 I CB -0.697 37.283 38.000 -0.033 0.000 1.033 189 I HN 0.500 nan 8.210 nan 0.000 0.410 190 I N -1.151 119.292 120.570 -0.212 0.000 2.353 190 I HA -0.195 3.925 4.170 -0.084 0.000 0.248 190 I C 2.404 178.396 176.117 -0.208 0.000 1.119 190 I CA 1.360 62.549 61.300 -0.185 0.000 1.417 190 I CB -0.452 37.403 38.000 -0.241 0.000 1.078 190 I HN 0.024 nan 8.210 nan 0.000 0.421 191 K N 1.306 121.500 120.400 -0.343 0.000 2.057 191 K HA -0.048 4.222 4.320 -0.084 0.000 0.206 191 K C 2.142 178.579 176.600 -0.271 0.000 1.050 191 K CA 1.915 58.019 56.287 -0.304 0.000 0.935 191 K CB -0.997 31.250 32.500 -0.422 0.000 0.715 191 K HN 0.393 nan 8.250 nan 0.000 0.439 192 T N 1.446 115.755 114.554 -0.409 0.000 2.962 192 T HA -0.057 4.243 4.350 -0.084 0.000 0.270 192 T C 1.226 175.793 174.700 -0.222 0.000 1.088 192 T CA 0.814 62.672 62.100 -0.404 0.000 1.127 192 T CB 0.036 68.496 68.868 -0.679 0.000 0.883 192 T HN -0.041 nan 8.240 nan 0.000 0.493 193 L N 0.250 121.369 121.223 -0.173 0.000 2.769 193 L HA 0.424 4.713 4.340 -0.084 0.000 0.240 193 L C 1.468 178.307 176.870 -0.051 0.000 1.163 193 L CA -0.040 54.742 54.840 -0.096 0.000 0.962 193 L CB -0.473 41.538 42.059 -0.079 0.000 1.258 193 L HN 0.264 nan 8.230 nan 0.000 0.513 194 G N 1.127 109.893 108.800 -0.056 0.000 2.412 194 G HA2 -0.305 3.605 3.960 -0.084 0.000 0.297 194 G HA3 -0.305 3.605 3.960 -0.084 0.000 0.297 194 G C 0.342 175.256 174.900 0.022 0.000 0.965 194 G CA 0.207 45.296 45.100 -0.019 0.000 1.134 194 G HN 0.346 nan 8.290 nan 0.000 0.511 195 I N -0.368 120.230 120.570 0.048 0.000 2.395 195 I HA 0.219 4.338 4.170 -0.084 0.000 0.289 195 I C 0.763 176.927 176.117 0.079 0.000 1.023 195 I CA -0.777 60.576 61.300 0.088 0.000 1.350 195 I CB 1.214 39.283 38.000 0.115 0.000 1.409 195 I HN 0.064 nan 8.210 nan 0.000 0.507 196 K N 7.561 127.902 120.400 -0.098 0.000 2.349 196 K HA 0.196 4.465 4.320 -0.084 0.000 0.289 196 K C -1.191 175.310 176.600 -0.165 0.000 1.064 196 K CA 0.164 56.195 56.287 -0.427 0.000 0.947 196 K CB 0.145 31.945 32.500 -1.166 0.000 1.007 196 K HN 0.412 nan 8.250 nan 0.000 0.478 197 Y N 1.451 121.579 120.300 -0.287 0.000 2.609 197 Y HA 0.677 5.174 4.550 -0.089 0.000 0.342 197 Y C -1.269 174.403 175.900 -0.381 0.000 1.058 197 Y CA -1.678 56.376 58.100 -0.078 0.000 1.055 197 Y CB 1.115 39.603 38.460 0.046 0.000 1.292 197 Y HN 0.271 nan 8.280 nan 0.000 0.476 198 F N 1.851 121.928 119.950 0.213 0.000 2.691 198 F HA 0.438 4.916 4.527 -0.081 0.000 0.371 198 F C 0.243 176.136 175.800 0.155 0.000 1.159 198 F CA -0.792 57.264 58.000 0.093 0.000 1.174 198 F CB 1.262 40.267 39.000 0.009 0.000 1.419 198 F HN 0.711 nan 8.300 nan 0.000 0.514 199 S N 1.968 117.856 115.700 0.313 0.000 2.596 199 S HA 0.115 4.535 4.470 -0.084 0.000 0.260 199 S C 1.468 176.154 174.600 0.144 0.000 1.336 199 S CA -0.705 57.611 58.200 0.193 0.000 0.993 199 S CB 0.748 64.047 63.200 0.165 0.000 0.923 199 S HN 0.487 nan 8.310 nan 0.000 0.567 200 M N 1.345 120.999 119.600 0.090 0.000 2.530 200 M HA -0.061 4.369 4.480 -0.084 0.000 0.261 200 M C 1.955 178.297 176.300 0.069 0.000 1.067 200 M CA 1.153 56.497 55.300 0.073 0.000 1.071 200 M CB -2.299 30.329 32.600 0.047 0.000 1.405 200 M HN 0.844 nan 8.290 nan 0.000 0.478 201 T N 0.113 114.710 114.554 0.072 0.000 2.698 201 T HA -0.111 4.189 4.350 -0.084 0.000 0.260 201 T C 1.704 176.441 174.700 0.062 0.000 1.044 201 T CA 1.351 63.485 62.100 0.057 0.000 1.149 201 T CB -0.095 68.805 68.868 0.054 0.000 0.864 201 T HN 0.271 nan 8.240 nan 0.000 0.419 202 E N 0.810 121.057 120.200 0.078 0.000 2.118 202 E HA -0.087 4.213 4.350 -0.084 0.000 0.195 202 E C 2.283 178.956 176.600 0.122 0.000 0.992 202 E CA 0.633 57.084 56.400 0.085 0.000 0.804 202 E CB -0.727 29.020 29.700 0.078 0.000 0.741 202 E HN 0.261 nan 8.360 nan 0.000 0.458 203 V N 1.546 121.538 119.914 0.129 0.000 2.237 203 V HA -0.271 3.798 4.120 -0.084 0.000 0.245 203 V C 1.606 177.730 176.094 0.050 0.000 1.046 203 V CA 2.084 64.436 62.300 0.087 0.000 1.007 203 V CB -0.614 31.251 31.823 0.070 0.000 0.638 203 V HN 0.228 nan 8.190 nan 0.000 0.445 204 D N -0.075 120.353 120.400 0.046 0.000 2.203 204 D HA -0.225 4.364 4.640 -0.084 0.000 0.199 204 D C 2.051 178.366 176.300 0.025 0.000 0.997 204 D CA 1.796 55.815 54.000 0.031 0.000 0.863 204 D CB -0.150 40.669 40.800 0.032 0.000 0.928 204 D HN 0.559 nan 8.370 nan 0.000 0.458 205 K N 0.627 121.046 120.400 0.031 0.000 1.991 205 K HA -0.022 4.248 4.320 -0.084 0.000 0.208 205 K C 2.278 178.891 176.600 0.022 0.000 1.038 205 K CA 0.435 56.736 56.287 0.024 0.000 0.943 205 K CB -0.166 32.349 32.500 0.025 0.000 0.736 205 K HN 0.068 nan 8.250 nan 0.000 0.440 206 L N 0.516 121.760 121.223 0.036 0.000 2.217 206 L HA 0.106 4.396 4.340 -0.084 0.000 0.211 206 L C 0.757 177.628 176.870 0.002 0.000 1.107 206 L CA 0.507 55.366 54.840 0.031 0.000 0.783 206 L CB -0.629 41.471 42.059 0.068 0.000 0.919 206 L HN 0.648 nan 8.230 nan 0.000 0.442 207 G N 0.346 109.142 108.800 -0.006 0.000 3.172 207 G HA2 -0.225 3.685 3.960 -0.084 0.000 0.686 207 G HA3 -0.225 3.685 3.960 -0.084 0.000 0.686 207 G C 0.198 175.052 174.900 -0.077 0.000 1.009 207 G CA -0.254 44.818 45.100 -0.046 0.000 0.787 207 G HN 0.042 nan 8.290 nan 0.000 0.559 208 I N 2.676 123.189 120.570 -0.096 0.000 2.290 208 I HA -0.153 3.967 4.170 -0.084 0.000 0.253 208 I C 2.590 178.629 176.117 -0.131 0.000 1.112 208 I CA 3.369 64.611 61.300 -0.098 0.000 1.377 208 I CB -0.500 37.461 38.000 -0.065 0.000 1.060 208 I HN 0.984 nan 8.210 nan 0.000 0.428 209 G N -0.273 108.342 108.800 -0.308 0.000 2.446 209 G HA2 -0.366 3.544 3.960 -0.084 0.000 0.217 209 G HA3 -0.366 3.544 3.960 -0.084 0.000 0.217 209 G C 1.709 176.605 174.900 -0.007 0.000 1.168 209 G CA 1.108 46.025 45.100 -0.305 0.000 0.771 209 G HN 0.366 nan 8.290 nan 0.000 0.551 210 K N 0.313 120.693 120.400 -0.035 0.000 2.366 210 K HA 0.158 4.428 4.320 -0.084 0.000 0.198 210 K C 2.336 178.908 176.600 -0.048 0.000 1.044 210 K CA 0.517 56.803 56.287 -0.001 0.000 0.973 210 K CB -0.393 32.116 32.500 0.014 0.000 0.767 210 K HN 0.178 nan 8.250 nan 0.000 0.475 211 V N 0.841 120.672 119.914 -0.139 0.000 2.407 211 V HA -0.232 3.838 4.120 -0.084 0.000 0.248 211 V C 2.156 177.899 176.094 -0.586 0.000 1.055 211 V CA 1.504 63.524 62.300 -0.465 0.000 1.049 211 V CB -0.417 31.120 31.823 -0.476 0.000 0.662 211 V HN 0.323 nan 8.190 nan 0.000 0.455 212 M N -0.691 118.718 119.600 -0.318 0.000 2.156 212 M HA -0.079 4.351 4.480 -0.084 0.000 0.264 212 M C 2.122 178.250 176.300 -0.287 0.000 1.067 212 M CA 1.348 56.376 55.300 -0.453 0.000 1.131 212 M CB -1.277 31.155 32.600 -0.279 0.000 1.368 212 M HN 0.413 nan 8.290 nan 0.000 0.416 213 E N 0.271 120.458 120.200 -0.021 0.000 2.118 213 E HA -0.206 4.093 4.350 -0.084 0.000 0.195 213 E C 1.916 178.577 176.600 0.103 0.000 0.992 213 E CA 1.196 57.662 56.400 0.110 0.000 0.804 213 E CB -0.085 29.675 29.700 0.101 0.000 0.741 213 E HN 0.612 nan 8.360 nan 0.000 0.458 214 E N -0.144 120.078 120.200 0.036 0.000 2.122 214 E HA -0.080 4.219 4.350 -0.084 0.000 0.190 214 E C 2.141 178.832 176.600 0.152 0.000 0.977 214 E CA 0.818 57.299 56.400 0.134 0.000 0.820 214 E CB 0.003 29.847 29.700 0.240 0.000 0.770 214 E HN 0.062 nan 8.360 nan 0.000 0.462 215 T N 0.040 114.536 114.554 -0.097 0.000 2.833 215 T HA -0.126 4.173 4.350 -0.084 0.000 0.269 215 T C 1.282 176.037 174.700 0.092 0.000 1.054 215 T CA 1.029 63.077 62.100 -0.088 0.000 1.135 215 T CB -0.107 68.476 68.868 -0.475 0.000 0.869 215 T HN 0.020 nan 8.240 nan 0.000 0.466 216 F N 1.568 121.552 119.950 0.056 0.000 2.270 216 F HA 0.143 4.620 4.527 -0.083 0.000 0.295 216 F C 2.833 178.678 175.800 0.075 0.000 1.087 216 F CA 0.874 58.904 58.000 0.050 0.000 1.365 216 F CB -0.954 38.049 39.000 0.005 0.000 1.056 216 F HN 0.214 nan 8.300 nan 0.000 0.506 217 S N -1.424 114.449 115.700 0.288 0.000 2.555 217 S HA -0.167 4.252 4.470 -0.084 0.000 0.230 217 S C 1.719 176.443 174.600 0.207 0.000 0.978 217 S CA 0.477 58.795 58.200 0.196 0.000 0.934 217 S CB -0.994 62.302 63.200 0.160 0.000 0.766 217 S HN 0.490 nan 8.310 nan 0.000 0.533 218 Y N 1.453 121.822 120.300 0.116 0.000 2.314 218 Y HA 0.389 4.883 4.550 -0.093 0.000 0.294 218 Y C 1.741 177.689 175.900 0.080 0.000 1.139 218 Y CA 0.535 58.688 58.100 0.089 0.000 1.162 218 Y CB -0.131 38.393 38.460 0.106 0.000 1.121 218 Y HN 0.168 nan 8.280 nan 0.000 0.529 219 L N -0.206 121.139 121.223 0.203 0.000 2.127 219 L HA -0.023 4.267 4.340 -0.084 0.000 0.203 219 L C 1.307 178.198 176.870 0.035 0.000 1.080 219 L CA 0.853 55.741 54.840 0.080 0.000 0.768 219 L CB -0.154 42.036 42.059 0.218 0.000 0.924 219 L HN 0.190 nan 8.230 nan 0.000 0.444 220 L N -0.734 120.541 121.223 0.087 0.000 2.818 220 L HA 0.256 4.546 4.340 -0.084 0.000 0.243 220 L C 2.058 178.932 176.870 0.007 0.000 1.185 220 L CA -0.141 54.714 54.840 0.026 0.000 0.988 220 L CB -0.155 41.905 42.059 0.002 0.000 1.292 220 L HN 0.119 nan 8.230 nan 0.000 0.519 221 G N 0.831 109.637 108.800 0.011 0.000 2.484 221 G HA2 -0.203 3.707 3.960 -0.084 0.000 0.215 221 G HA3 -0.203 3.707 3.960 -0.084 0.000 0.215 221 G C 1.653 176.543 174.900 -0.016 0.000 1.219 221 G CA 0.542 45.645 45.100 0.006 0.000 0.791 221 G HN 0.242 nan 8.290 nan 0.000 0.550 222 R N -0.195 120.285 120.500 -0.034 0.000 2.082 222 R HA 0.134 4.424 4.340 -0.084 0.000 0.218 222 R C 0.830 177.112 176.300 -0.029 0.000 1.171 222 R CA 0.673 56.753 56.100 -0.033 0.000 0.914 222 R CB -0.251 30.023 30.300 -0.044 0.000 0.806 222 R HN 0.091 nan 8.270 nan 0.000 0.453 223 K N 1.298 121.678 120.400 -0.033 0.000 2.127 223 K HA 0.149 4.418 4.320 -0.084 0.000 0.240 223 K C -0.227 176.355 176.600 -0.029 0.000 1.024 223 K CA -0.210 56.061 56.287 -0.027 0.000 0.918 223 K CB 0.902 33.388 32.500 -0.024 0.000 1.108 223 K HN -0.139 nan 8.250 nan 0.000 0.485 224 K N 1.966 122.348 120.400 -0.029 0.000 2.961 224 K HA 0.088 4.357 4.320 -0.084 0.000 0.187 224 K C -0.330 176.250 176.600 -0.034 0.000 1.110 224 K CA -0.413 55.850 56.287 -0.040 0.000 0.968 224 K CB 0.281 32.749 32.500 -0.053 0.000 1.287 224 K HN 0.411 nan 8.250 nan 0.000 0.578 225 R N -0.470 120.016 120.500 -0.024 0.000 2.822 225 R HA 0.331 4.621 4.340 -0.084 0.000 0.277 225 R C -2.338 173.940 176.300 -0.037 0.000 1.102 225 R CA -1.485 54.602 56.100 -0.022 0.000 1.207 225 R CB -0.984 29.308 30.300 -0.013 0.000 1.139 225 R HN -0.036 nan 8.270 nan 0.000 0.557 226 P HA 0.204 nan 4.420 nan 0.000 0.271 226 P C -0.499 176.794 177.300 -0.011 0.000 1.218 226 P CA 0.078 63.122 63.100 -0.093 0.000 0.780 226 P CB 0.455 31.984 31.700 -0.285 0.000 0.901 227 I N 2.026 122.631 120.570 0.057 0.000 2.441 227 I HA 0.267 4.386 4.170 -0.084 0.000 0.295 227 I C 0.106 176.363 176.117 0.232 0.000 0.994 227 I CA -0.582 60.793 61.300 0.124 0.000 1.144 227 I CB 1.290 39.355 38.000 0.109 0.000 1.314 227 I HN 0.406 nan 8.210 nan 0.000 0.445 228 H N 6.332 125.496 119.070 0.157 0.000 2.725 228 H HA 0.401 4.906 4.556 -0.085 0.000 0.283 228 H C -1.220 174.210 175.328 0.170 0.000 1.110 228 H CA -0.680 55.508 56.048 0.233 0.000 1.289 228 H CB 0.965 30.877 29.762 0.249 0.000 1.400 228 H HN 0.387 nan 8.280 nan 0.000 0.493 229 L N 4.231 125.353 121.223 -0.170 0.000 2.278 229 L HA 0.365 4.655 4.340 -0.084 0.000 0.287 229 L C -0.383 176.362 176.870 -0.207 0.000 1.072 229 L CA 0.282 55.055 54.840 -0.111 0.000 0.819 229 L CB 1.062 43.087 42.059 -0.057 0.000 1.176 229 L HN 0.541 nan 8.230 nan 0.000 0.435 230 S N 5.607 121.254 115.700 -0.090 0.000 2.505 230 S HA 0.380 4.800 4.470 -0.084 0.000 0.280 230 S C -0.703 173.799 174.600 -0.163 0.000 1.197 230 S CA -0.489 57.659 58.200 -0.086 0.000 1.138 230 S CB -0.377 62.815 63.200 -0.014 0.000 1.010 230 S HN 0.442 nan 8.310 nan 0.000 0.480 231 F N 4.179 123.994 119.950 -0.224 0.000 2.438 231 F HA 0.310 4.790 4.527 -0.079 0.000 0.360 231 F C 0.504 176.106 175.800 -0.331 0.000 1.118 231 F CA -1.016 56.847 58.000 -0.227 0.000 1.164 231 F CB 0.495 39.396 39.000 -0.166 0.000 1.131 231 F HN 0.390 nan 8.300 nan 0.000 0.527 232 D N 4.840 125.184 120.400 -0.094 0.000 2.232 232 D HA 0.110 4.700 4.640 -0.084 0.000 0.242 232 D C 1.006 177.392 176.300 0.143 0.000 1.093 232 D CA -0.095 53.796 54.000 -0.181 0.000 0.845 232 D CB 1.919 42.596 40.800 -0.206 0.000 1.124 232 D HN 0.403 nan 8.370 nan 0.000 0.467 233 V N 3.569 123.541 119.914 0.097 0.000 2.568 233 V HA -0.273 3.797 4.120 -0.084 0.000 0.253 233 V C 1.587 177.769 176.094 0.147 0.000 1.072 233 V CA 2.219 64.597 62.300 0.131 0.000 1.084 233 V CB -0.574 31.278 31.823 0.048 0.000 0.676 233 V HN 0.675 nan 8.190 nan 0.000 0.469 234 D N -0.047 120.424 120.400 0.117 0.000 2.352 234 D HA 0.024 4.614 4.640 -0.084 0.000 0.232 234 D C 1.793 178.139 176.300 0.077 0.000 1.055 234 D CA 0.882 54.949 54.000 0.112 0.000 0.891 234 D CB -0.289 40.596 40.800 0.143 0.000 0.897 234 D HN 0.320 nan 8.370 nan 0.000 0.529 235 G N -0.134 108.728 108.800 0.104 0.000 2.511 235 G HA2 0.063 3.973 3.960 -0.084 0.000 0.217 235 G HA3 0.063 3.973 3.960 -0.084 0.000 0.217 235 G C 0.568 175.534 174.900 0.112 0.000 1.133 235 G CA -0.132 45.001 45.100 0.055 0.000 0.792 235 G HN 0.282 nan 8.290 nan 0.000 0.539 236 L N 1.429 122.770 121.223 0.196 0.000 2.289 236 L HA 0.246 4.536 4.340 -0.084 0.000 0.285 236 L C -0.088 176.942 176.870 0.267 0.000 1.049 236 L CA -0.847 54.133 54.840 0.233 0.000 0.804 236 L CB 1.440 43.650 42.059 0.251 0.000 1.195 236 L HN 0.107 nan 8.230 nan 0.000 0.428 237 D N 4.872 125.460 120.400 0.312 0.000 2.703 237 D HA -0.099 4.491 4.640 -0.084 0.000 0.225 237 D C -1.638 174.761 176.300 0.165 0.000 1.119 237 D CA -0.639 53.503 54.000 0.235 0.000 0.845 237 D CB 1.509 42.460 40.800 0.252 0.000 1.182 237 D HN 0.307 nan 8.370 nan 0.000 0.493 238 P HA -0.164 nan 4.420 nan 0.000 0.218 238 P C 1.421 178.679 177.300 -0.071 0.000 1.146 238 P CA 0.545 63.656 63.100 0.018 0.000 0.820 238 P CB 0.232 31.936 31.700 0.007 0.000 0.778 239 V N -2.389 117.388 119.914 -0.229 0.000 3.026 239 V HA -0.184 3.886 4.120 -0.084 0.000 0.265 239 V C 1.482 177.217 176.094 -0.598 0.000 1.121 239 V CA 1.714 63.728 62.300 -0.476 0.000 1.142 239 V CB -1.121 30.259 31.823 -0.739 0.000 0.730 239 V HN 0.072 nan 8.190 nan 0.000 0.503 240 F N -0.575 119.406 119.950 0.051 0.000 2.667 240 F HA 0.151 4.628 4.527 -0.085 0.000 0.288 240 F C 1.559 177.396 175.800 0.062 0.000 1.086 240 F CA 0.729 58.769 58.000 0.066 0.000 1.297 240 F CB -0.051 39.023 39.000 0.123 0.000 1.059 240 F HN 0.127 nan 8.300 nan 0.000 0.624 241 T N -1.643 113.037 114.554 0.211 0.000 3.532 241 T HA 0.260 4.560 4.350 -0.084 0.000 0.241 241 T C -1.926 172.827 174.700 0.088 0.000 1.238 241 T CA -1.543 60.641 62.100 0.140 0.000 1.405 241 T CB 0.409 69.367 68.868 0.149 0.000 0.971 241 T HN -0.118 nan 8.240 nan 0.000 0.640 242 P HA -0.039 nan 4.420 nan 0.000 0.218 242 P C 1.027 178.352 177.300 0.042 0.000 1.148 242 P CA 0.755 63.876 63.100 0.036 0.000 0.822 242 P CB -0.141 31.567 31.700 0.012 0.000 0.784 243 A N 0.018 122.864 122.820 0.044 0.000 2.900 243 A HA 0.251 4.521 4.320 -0.084 0.000 0.246 243 A C 0.424 178.038 177.584 0.051 0.000 1.725 243 A CA 0.442 52.504 52.037 0.041 0.000 1.400 243 A CB -1.258 17.763 19.000 0.034 0.000 0.973 243 A HN 0.146 nan 8.150 nan 0.000 0.635 244 T N -1.859 112.732 114.554 0.062 0.000 2.858 244 T HA 0.547 4.847 4.350 -0.084 0.000 0.285 244 T C 1.473 176.223 174.700 0.083 0.000 1.052 244 T CA 0.132 62.279 62.100 0.078 0.000 1.009 244 T CB 1.721 70.647 68.868 0.097 0.000 1.241 244 T HN 0.298 nan 8.240 nan 0.000 0.542 245 G N -0.032 108.832 108.800 0.107 0.000 2.545 245 G HA2 0.127 4.037 3.960 -0.084 0.000 0.212 245 G HA3 0.127 4.037 3.960 -0.084 0.000 0.212 245 G C 0.443 175.416 174.900 0.120 0.000 1.144 245 G CA 0.224 45.389 45.100 0.108 0.000 0.813 245 G HN 0.620 nan 8.290 nan 0.000 0.531 246 T N 2.614 117.260 114.554 0.154 0.000 3.427 246 T HA 0.407 4.707 4.350 -0.084 0.000 0.306 246 T C -2.813 172.014 174.700 0.212 0.000 1.733 246 T CA -0.984 61.221 62.100 0.174 0.000 1.599 246 T CB 1.807 70.764 68.868 0.149 0.000 0.964 246 T HN -0.034 nan 8.240 nan 0.000 0.701 247 P HA 0.297 nan 4.420 nan 0.000 0.271 247 P C -0.845 176.510 177.300 0.092 0.000 1.220 247 P CA -0.230 62.931 63.100 0.102 0.000 0.768 247 P CB 0.761 32.503 31.700 0.071 0.000 0.848 248 V N 4.452 124.407 119.914 0.068 0.000 2.569 248 V HA 0.211 4.281 4.120 -0.084 0.000 0.301 248 V C 0.522 176.635 176.094 0.032 0.000 1.044 248 V CA -0.934 61.393 62.300 0.046 0.000 0.874 248 V CB 1.806 33.643 31.823 0.023 0.000 1.002 248 V HN 0.438 nan 8.190 nan 0.000 0.424 249 V N 1.731 121.661 119.914 0.027 0.000 3.432 249 V HA 0.706 4.776 4.120 -0.084 0.000 0.304 249 V C 1.230 177.341 176.094 0.028 0.000 1.107 249 V CA 0.494 62.808 62.300 0.023 0.000 1.153 249 V CB 0.295 32.126 31.823 0.013 0.000 1.072 249 V HN 2.009 nan 8.190 nan 0.000 0.485 250 G N 1.108 109.930 108.800 0.036 0.000 2.314 250 G HA2 0.066 3.976 3.960 -0.084 0.000 0.292 250 G HA3 0.066 3.976 3.960 -0.084 0.000 0.292 250 G C 0.337 175.270 174.900 0.054 0.000 1.059 250 G CA 0.373 45.499 45.100 0.044 0.000 0.982 250 G HN 1.822 nan 8.290 nan 0.000 0.505 251 G N -1.344 107.504 108.800 0.080 0.000 2.795 251 G HA2 0.729 4.639 3.960 -0.084 0.000 0.267 251 G HA3 0.729 4.639 3.960 -0.084 0.000 0.267 251 G C 0.318 175.290 174.900 0.119 0.000 1.362 251 G CA -1.283 43.868 45.100 0.085 0.000 1.048 251 G HN 0.636 nan 8.290 nan 0.000 0.547 252 L N 0.998 122.287 121.223 0.109 0.000 2.456 252 L HA 0.282 4.572 4.340 -0.084 0.000 0.272 252 L C 1.095 178.047 176.870 0.136 0.000 1.189 252 L CA -0.374 54.523 54.840 0.096 0.000 0.846 252 L CB 1.052 43.149 42.059 0.063 0.000 1.111 252 L HN 0.628 nan 8.230 nan 0.000 0.475 253 S N 1.129 116.860 115.700 0.052 0.000 2.730 253 S HA 0.182 4.602 4.470 -0.084 0.000 0.284 253 S C 0.751 175.096 174.600 -0.425 0.000 1.153 253 S CA -0.630 57.477 58.200 -0.154 0.000 0.995 253 S CB 0.757 63.952 63.200 -0.009 0.000 1.058 253 S HN 0.553 nan 8.310 nan 0.000 0.552 254 Y N 1.397 121.021 120.300 -1.127 0.000 2.097 254 Y HA -0.153 4.347 4.550 -0.083 0.000 0.282 254 Y C 2.634 178.360 175.900 -0.289 0.000 1.152 254 Y CA 1.967 59.660 58.100 -0.678 0.000 1.136 254 Y CB -0.306 37.739 38.460 -0.693 0.000 0.975 254 Y HN 0.654 nan 8.280 nan 0.000 0.498 255 R N -0.057 120.391 120.500 -0.088 0.000 2.152 255 R HA -0.160 4.130 4.340 -0.084 0.000 0.232 255 R C 2.165 178.442 176.300 -0.039 0.000 1.117 255 R CA 1.694 57.772 56.100 -0.036 0.000 0.981 255 R CB -0.185 30.126 30.300 0.020 0.000 0.870 255 R HN 0.512 nan 8.270 nan 0.000 0.451 256 E N -0.818 119.351 120.200 -0.051 0.000 2.086 256 E HA -0.044 4.256 4.350 -0.084 0.000 0.190 256 E C 2.096 178.707 176.600 0.019 0.000 0.975 256 E CA 0.800 57.205 56.400 0.008 0.000 0.813 256 E CB -0.073 29.629 29.700 0.003 0.000 0.768 256 E HN 0.442 nan 8.360 nan 0.000 0.457 257 G N 1.298 110.084 108.800 -0.024 0.000 2.442 257 G HA2 -0.256 3.654 3.960 -0.084 0.000 0.219 257 G HA3 -0.256 3.654 3.960 -0.084 0.000 0.219 257 G C 1.545 176.443 174.900 -0.004 0.000 1.141 257 G CA 0.625 45.772 45.100 0.077 0.000 0.763 257 G HN 0.081 nan 8.290 nan 0.000 0.554 258 L N -1.302 119.828 121.223 -0.155 0.000 2.044 258 L HA -0.002 4.287 4.340 -0.084 0.000 0.205 258 L C 2.554 179.400 176.870 -0.040 0.000 1.075 258 L CA 1.077 55.820 54.840 -0.161 0.000 0.747 258 L CB -0.562 41.347 42.059 -0.251 0.000 0.903 258 L HN 0.256 nan 8.230 nan 0.000 0.435 259 Y N 0.897 121.148 120.300 -0.082 0.000 2.241 259 Y HA -0.272 4.227 4.550 -0.085 0.000 0.286 259 Y C 2.306 178.183 175.900 -0.039 0.000 1.166 259 Y CA 1.352 59.424 58.100 -0.046 0.000 1.203 259 Y CB -0.195 38.236 38.460 -0.048 0.000 0.977 259 Y HN 0.054 nan 8.280 nan 0.000 0.529 260 I N -0.532 120.001 120.570 -0.061 0.000 2.163 260 I HA -0.332 3.788 4.170 -0.084 0.000 0.240 260 I C 2.574 178.620 176.117 -0.119 0.000 1.081 260 I CA 1.993 63.216 61.300 -0.129 0.000 1.353 260 I CB -0.786 37.181 38.000 -0.054 0.000 1.054 260 I HN 0.363 nan 8.210 nan 0.000 0.407 261 T N -1.588 112.938 114.554 -0.048 0.000 2.777 261 T HA -0.151 4.149 4.350 -0.084 0.000 0.266 261 T C 1.616 176.276 174.700 -0.067 0.000 1.040 261 T CA 1.124 63.193 62.100 -0.053 0.000 1.141 261 T CB -0.527 68.291 68.868 -0.083 0.000 0.868 261 T HN 0.381 nan 8.240 nan 0.000 0.444 262 E N 0.958 121.103 120.200 -0.092 0.000 2.160 262 E HA -0.146 4.154 4.350 -0.084 0.000 0.195 262 E C 2.408 178.983 176.600 -0.042 0.000 0.991 262 E CA 1.080 57.452 56.400 -0.047 0.000 0.810 262 E CB -0.108 29.557 29.700 -0.058 0.000 0.742 262 E HN 0.557 nan 8.360 nan 0.000 0.466 263 E N 0.627 120.723 120.200 -0.173 0.000 2.076 263 E HA -0.100 4.200 4.350 -0.084 0.000 0.190 263 E C 2.172 178.838 176.600 0.110 0.000 0.979 263 E CA 0.409 56.753 56.400 -0.094 0.000 0.807 263 E CB -0.003 29.544 29.700 -0.254 0.000 0.761 263 E HN 0.237 nan 8.360 nan 0.000 0.454 264 I N 0.779 121.425 120.570 0.126 0.000 2.286 264 I HA -0.272 3.848 4.170 -0.084 0.000 0.248 264 I C 2.373 178.515 176.117 0.042 0.000 1.115 264 I CA 1.054 62.451 61.300 0.161 0.000 1.392 264 I CB -1.269 36.780 38.000 0.082 0.000 1.065 264 I HN 0.125 nan 8.210 nan 0.000 0.418 265 Y N 2.570 122.826 120.300 -0.074 0.000 2.114 265 Y HA -0.253 4.246 4.550 -0.084 0.000 0.284 265 Y C 2.551 178.424 175.900 -0.044 0.000 1.143 265 Y CA 1.765 59.823 58.100 -0.069 0.000 1.135 265 Y CB -0.500 37.921 38.460 -0.064 0.000 0.980 265 Y HN 0.047 nan 8.280 nan 0.000 0.499 266 K N -0.459 119.805 120.400 -0.227 0.000 2.144 266 K HA -0.257 4.013 4.320 -0.084 0.000 0.209 266 K C 2.121 178.522 176.600 -0.332 0.000 1.047 266 K CA 2.367 58.471 56.287 -0.304 0.000 0.927 266 K CB -0.644 31.782 32.500 -0.124 0.000 0.716 266 K HN 0.644 nan 8.250 nan 0.000 0.454 267 T N -2.495 111.868 114.554 -0.319 0.000 2.720 267 T HA -0.101 4.199 4.350 -0.084 0.000 0.268 267 T C 1.665 176.204 174.700 -0.269 0.000 1.037 267 T CA 1.479 63.362 62.100 -0.361 0.000 1.144 267 T CB -0.516 68.076 68.868 -0.460 0.000 0.864 267 T HN 0.440 nan 8.240 nan 0.000 0.444 268 G N 0.873 109.520 108.800 -0.254 0.000 2.141 268 G HA2 -0.192 3.717 3.960 -0.084 0.000 0.242 268 G HA3 -0.192 3.717 3.960 -0.084 0.000 0.242 268 G C 0.601 175.452 174.900 -0.081 0.000 0.982 268 G CA 0.352 45.343 45.100 -0.182 0.000 0.662 268 G HN 0.604 nan 8.290 nan 0.000 0.527 269 L N -0.443 120.731 121.223 -0.081 0.000 2.693 269 L HA 0.401 4.691 4.340 -0.084 0.000 0.235 269 L C 1.278 178.154 176.870 0.010 0.000 1.127 269 L CA -0.573 54.243 54.840 -0.039 0.000 0.914 269 L CB 0.146 42.168 42.059 -0.063 0.000 1.193 269 L HN 0.232 nan 8.230 nan 0.000 0.502 270 L N 0.502 121.739 121.223 0.022 0.000 2.700 270 L HA -0.104 4.185 4.340 -0.084 0.000 0.272 270 L C 1.208 178.130 176.870 0.087 0.000 1.176 270 L CA 0.834 55.698 54.840 0.039 0.000 0.961 270 L CB 0.745 42.792 42.059 -0.019 0.000 1.249 270 L HN 0.008 nan 8.230 nan 0.000 0.487 271 S N 2.726 118.494 115.700 0.113 0.000 2.566 271 S HA 0.433 4.853 4.470 -0.084 0.000 0.234 271 S C 0.556 175.170 174.600 0.022 0.000 1.075 271 S CA 0.366 58.642 58.200 0.127 0.000 0.926 271 S CB 0.121 63.466 63.200 0.242 0.000 0.811 271 S HN 0.803 nan 8.310 nan 0.000 0.518 272 G N 1.380 110.212 108.800 0.053 0.000 2.732 272 G HA2 0.608 4.518 3.960 -0.084 0.000 0.295 272 G HA3 0.608 4.518 3.960 -0.084 0.000 0.295 272 G C -1.418 173.401 174.900 -0.136 0.000 1.456 272 G CA -0.501 44.543 45.100 -0.093 0.000 1.050 272 G HN 0.388 nan 8.290 nan 0.000 0.525 273 L N 1.225 122.393 121.223 -0.092 0.000 2.416 273 L HA 0.739 5.029 4.340 -0.084 0.000 0.263 273 L C -0.849 175.950 176.870 -0.119 0.000 1.065 273 L CA -0.930 53.840 54.840 -0.117 0.000 0.798 273 L CB 2.042 44.097 42.059 -0.007 0.000 1.267 273 L HN 0.354 nan 8.230 nan 0.000 0.467 274 D N 2.167 122.521 120.400 -0.076 0.000 2.419 274 D HA 0.247 4.837 4.640 -0.084 0.000 0.219 274 D C -1.196 175.093 176.300 -0.017 0.000 1.349 274 D CA -0.252 53.736 54.000 -0.019 0.000 0.964 274 D CB 1.694 42.498 40.800 0.007 0.000 1.463 274 D HN 0.132 nan 8.370 nan 0.000 0.573 275 I N 4.055 124.612 120.570 -0.022 0.000 2.361 275 I HA 0.292 4.412 4.170 -0.084 0.000 0.282 275 I C 0.159 176.242 176.117 -0.057 0.000 1.075 275 I CA -0.231 61.038 61.300 -0.052 0.000 1.205 275 I CB 0.485 38.449 38.000 -0.059 0.000 1.406 275 I HN 0.226 nan 8.210 nan 0.000 0.481 276 M N 4.190 123.713 119.600 -0.128 0.000 2.811 276 M HA 0.437 4.867 4.480 -0.084 0.000 0.303 276 M C 0.853 177.100 176.300 -0.087 0.000 1.227 276 M CA -0.400 54.825 55.300 -0.126 0.000 0.874 276 M CB 1.019 33.456 32.600 -0.271 0.000 1.681 276 M HN 0.276 nan 8.290 nan 0.000 0.500 277 E N -1.242 118.950 120.200 -0.014 0.000 3.628 277 E HA -0.118 4.182 4.350 -0.084 0.000 0.309 277 E C -0.789 175.835 176.600 0.041 0.000 0.839 277 E CA 0.332 56.753 56.400 0.035 0.000 1.123 277 E CB -2.261 27.463 29.700 0.039 0.000 1.568 277 E HN 0.497 nan 8.360 nan 0.000 0.440 278 V N 2.225 122.155 119.914 0.027 0.000 2.439 278 V HA 0.147 4.217 4.120 -0.084 0.000 0.271 278 V C 0.756 176.872 176.094 0.036 0.000 1.040 278 V CA -0.105 62.212 62.300 0.028 0.000 1.002 278 V CB 1.008 32.840 31.823 0.014 0.000 1.000 278 V HN 0.124 nan 8.190 nan 0.000 0.477 279 N N 7.478 126.201 118.700 0.038 0.000 2.626 279 N HA 0.351 5.041 4.740 -0.084 0.000 0.242 279 N C -2.003 173.524 175.510 0.028 0.000 1.005 279 N CA -2.026 51.045 53.050 0.034 0.000 0.905 279 N CB 2.395 40.906 38.487 0.039 0.000 1.128 279 N HN 0.178 nan 8.380 nan 0.000 0.512 280 P HA -0.164 nan 4.420 nan 0.000 0.214 280 P C 1.453 178.763 177.300 0.016 0.000 1.163 280 P CA 2.035 65.146 63.100 0.019 0.000 0.889 280 P CB 0.035 31.744 31.700 0.016 0.000 0.790 281 T N -1.722 112.841 114.554 0.015 0.000 2.721 281 T HA -0.196 4.104 4.350 -0.084 0.000 0.268 281 T C 1.330 176.038 174.700 0.013 0.000 1.038 281 T CA 1.228 63.335 62.100 0.012 0.000 1.145 281 T CB -1.572 67.301 68.868 0.009 0.000 0.858 281 T HN 0.038 nan 8.240 nan 0.000 0.459 282 L N 1.797 123.031 121.223 0.018 0.000 2.855 282 L HA 0.377 4.667 4.340 -0.084 0.000 0.245 282 L C 1.075 177.957 176.870 0.020 0.000 1.276 282 L CA -0.461 54.391 54.840 0.021 0.000 1.118 282 L CB -0.644 41.432 42.059 0.029 0.000 1.444 282 L HN 0.381 nan 8.230 nan 0.000 0.440 283 G N -0.524 108.286 108.800 0.015 0.000 2.437 283 G HA2 0.225 4.135 3.960 -0.084 0.000 0.315 283 G HA3 0.225 4.135 3.960 -0.084 0.000 0.315 283 G C 0.714 175.619 174.900 0.008 0.000 1.210 283 G CA -0.483 44.625 45.100 0.013 0.000 0.943 283 G HN -0.031 nan 8.290 nan 0.000 0.471 284 K N 0.544 120.947 120.400 0.006 0.000 2.152 284 K HA -0.062 4.207 4.320 -0.084 0.000 0.206 284 K C 1.377 177.977 176.600 0.001 0.000 1.048 284 K CA 1.367 57.656 56.287 0.003 0.000 0.933 284 K CB -0.109 32.391 32.500 0.000 0.000 0.721 284 K HN 0.711 nan 8.250 nan 0.000 0.447 285 T N -3.736 110.819 114.554 0.000 0.000 2.916 285 T HA 0.334 4.634 4.350 -0.084 0.000 0.305 285 T C -2.605 172.095 174.700 0.001 0.000 1.119 285 T CA -1.921 60.178 62.100 -0.001 0.000 1.008 285 T CB 2.502 71.367 68.868 -0.004 0.000 1.129 285 T HN -0.321 nan 8.240 nan 0.000 0.480 286 P HA -0.151 nan 4.420 nan 0.000 0.220 286 P C 1.368 178.670 177.300 0.003 0.000 1.144 286 P CA 1.340 64.442 63.100 0.002 0.000 0.800 286 P CB 0.165 31.865 31.700 0.001 0.000 0.772 287 E N 1.021 121.221 120.200 -0.000 0.000 2.051 287 E HA -0.226 4.074 4.350 -0.084 0.000 0.192 287 E C 1.705 178.306 176.600 0.001 0.000 0.991 287 E CA 1.630 58.030 56.400 -0.001 0.000 0.799 287 E CB -1.290 28.407 29.700 -0.006 0.000 0.748 287 E HN 0.263 nan 8.360 nan 0.000 0.449 288 E N 0.304 120.505 120.200 0.001 0.000 2.160 288 E HA -0.134 4.165 4.350 -0.084 0.000 0.195 288 E C 2.168 178.777 176.600 0.015 0.000 0.991 288 E CA 1.533 57.936 56.400 0.005 0.000 0.810 288 E CB -0.069 29.633 29.700 0.003 0.000 0.742 288 E HN 0.254 nan 8.360 nan 0.000 0.466 289 V N 1.160 121.082 119.914 0.014 0.000 2.809 289 V HA -0.138 3.932 4.120 -0.084 0.000 0.256 289 V C 2.141 178.246 176.094 0.018 0.000 1.080 289 V CA 1.657 63.967 62.300 0.017 0.000 1.102 289 V CB -0.389 31.442 31.823 0.014 0.000 0.705 289 V HN 0.262 nan 8.190 nan 0.000 0.475 290 T N -0.652 113.911 114.554 0.015 0.000 2.894 290 T HA -0.087 4.212 4.350 -0.084 0.000 0.258 290 T C 2.076 176.790 174.700 0.023 0.000 1.043 290 T CA 0.901 63.010 62.100 0.015 0.000 1.141 290 T CB -0.146 68.727 68.868 0.008 0.000 0.873 290 T HN 0.304 nan 8.240 nan 0.000 0.449 291 R N 0.637 121.153 120.500 0.026 0.000 2.105 291 R HA -0.111 4.179 4.340 -0.084 0.000 0.239 291 R C 2.191 178.536 176.300 0.075 0.000 1.135 291 R CA 1.572 57.699 56.100 0.045 0.000 0.967 291 R CB -0.339 29.984 30.300 0.038 0.000 0.861 291 R HN 0.297 nan 8.270 nan 0.000 0.442 292 T N -0.091 114.499 114.554 0.060 0.000 2.851 292 T HA -0.036 4.264 4.350 -0.084 0.000 0.262 292 T C 1.777 176.502 174.700 0.041 0.000 1.043 292 T CA 1.119 63.257 62.100 0.063 0.000 1.140 292 T CB 0.017 68.915 68.868 0.049 0.000 0.872 292 T HN 0.018 nan 8.240 nan 0.000 0.446 293 V N 2.857 122.789 119.914 0.029 0.000 2.427 293 V HA -0.119 3.951 4.120 -0.084 0.000 0.248 293 V C 2.267 178.371 176.094 0.016 0.000 1.051 293 V CA 1.264 63.573 62.300 0.015 0.000 1.048 293 V CB -0.536 31.295 31.823 0.012 0.000 0.666 293 V HN 0.484 nan 8.190 nan 0.000 0.456 294 N N 0.633 119.353 118.700 0.034 0.000 2.300 294 N HA -0.103 4.586 4.740 -0.084 0.000 0.179 294 N C 1.983 177.542 175.510 0.082 0.000 1.016 294 N CA 1.834 54.911 53.050 0.045 0.000 0.876 294 N CB -0.398 38.114 38.487 0.042 0.000 0.979 294 N HN 0.663 nan 8.380 nan 0.000 0.432 295 T N -2.327 112.300 114.554 0.121 0.000 3.129 295 T HA 0.363 4.663 4.350 -0.084 0.000 0.251 295 T C 1.708 176.391 174.700 -0.030 0.000 1.117 295 T CA 0.437 62.653 62.100 0.193 0.000 1.034 295 T CB 0.173 69.254 68.868 0.355 0.000 0.968 295 T HN 0.112 nan 8.240 nan 0.000 0.526 296 A N 1.078 123.865 122.820 -0.054 0.000 1.887 296 A HA 0.311 4.581 4.320 -0.084 0.000 0.212 296 A C 2.425 179.918 177.584 -0.153 0.000 1.198 296 A CA 0.868 52.814 52.037 -0.151 0.000 0.628 296 A CB -0.777 18.170 19.000 -0.089 0.000 0.847 296 A HN 0.354 nan 8.150 nan 0.000 0.449 297 V N 0.324 120.195 119.914 -0.072 0.000 2.261 297 V HA -0.257 3.813 4.120 -0.084 0.000 0.246 297 V C 3.096 179.152 176.094 -0.062 0.000 1.047 297 V CA 1.976 64.246 62.300 -0.051 0.000 1.015 297 V CB -1.369 30.445 31.823 -0.016 0.000 0.642 297 V HN 0.597 nan 8.190 nan 0.000 0.446 298 A N 0.008 122.805 122.820 -0.038 0.000 1.896 298 A HA -0.287 3.983 4.320 -0.084 0.000 0.220 298 A C 2.223 179.717 177.584 -0.150 0.000 1.206 298 A CA 2.496 54.505 52.037 -0.046 0.000 0.647 298 A CB -0.807 18.214 19.000 0.035 0.000 0.828 298 A HN 0.519 nan 8.150 nan 0.000 0.455 299 L N -0.969 120.105 121.223 -0.248 0.000 2.013 299 L HA -0.236 4.054 4.340 -0.084 0.000 0.212 299 L C 2.876 179.593 176.870 -0.254 0.000 1.073 299 L CA 2.013 56.647 54.840 -0.344 0.000 0.753 299 L CB -1.182 40.513 42.059 -0.607 0.000 0.890 299 L HN 0.441 nan 8.230 nan 0.000 0.432 300 T N 0.295 114.743 114.554 -0.178 0.000 2.614 300 T HA -0.190 4.110 4.350 -0.084 0.000 0.263 300 T C 1.979 176.694 174.700 0.025 0.000 1.055 300 T CA 1.343 63.408 62.100 -0.058 0.000 1.162 300 T CB -0.459 68.430 68.868 0.035 0.000 0.863 300 T HN 0.167 nan 8.240 nan 0.000 0.414 301 L N 1.009 122.255 121.223 0.037 0.000 2.021 301 L HA -0.218 4.072 4.340 -0.084 0.000 0.215 301 L C 2.906 179.749 176.870 -0.044 0.000 1.074 301 L CA 1.487 56.360 54.840 0.055 0.000 0.760 301 L CB -0.765 41.295 42.059 0.002 0.000 0.889 301 L HN 0.305 nan 8.230 nan 0.000 0.433 302 S N -0.776 114.850 115.700 -0.123 0.000 2.365 302 S HA -0.248 4.172 4.470 -0.084 0.000 0.225 302 S C 2.019 176.471 174.600 -0.247 0.000 1.039 302 S CA 1.733 59.832 58.200 -0.169 0.000 1.033 302 S CB -0.411 62.689 63.200 -0.167 0.000 0.887 302 S HN 0.562 nan 8.310 nan 0.000 0.447 303 C N 0.715 119.799 119.300 -0.360 0.000 2.421 303 C HA 0.035 4.444 4.460 -0.084 0.000 0.296 303 C C 1.300 175.813 174.990 -0.796 0.000 1.470 303 C CA 0.272 58.945 59.018 -0.574 0.000 1.779 303 C CB -1.996 25.240 27.740 -0.840 0.000 1.715 303 C HN 0.615 nan 8.230 nan 0.000 0.564 304 F N -0.312 119.490 119.950 -0.248 0.000 2.698 304 F HA 0.417 4.894 4.527 -0.083 0.000 0.304 304 F C 1.601 177.020 175.800 -0.636 0.000 1.108 304 F CA 0.501 58.278 58.000 -0.372 0.000 1.263 304 F CB -0.246 38.472 39.000 -0.469 0.000 1.013 304 F HN 0.204 nan 8.300 nan 0.000 0.532 305 G N -0.502 107.664 108.800 -1.058 0.000 2.253 305 G HA2 -0.241 3.669 3.960 -0.084 0.000 0.209 305 G HA3 -0.241 3.669 3.960 -0.084 0.000 0.209 305 G C 0.528 175.166 174.900 -0.436 0.000 0.997 305 G CA -0.124 44.201 45.100 -1.291 0.000 0.640 305 G HN 0.129 nan 8.290 nan 0.000 0.496 306 T N 3.503 117.912 114.554 -0.242 0.000 3.738 306 T HA 0.325 4.625 4.350 -0.084 0.000 0.231 306 T C 0.839 175.496 174.700 -0.071 0.000 0.967 306 T CA 0.619 62.657 62.100 -0.104 0.000 1.227 306 T CB 0.019 68.849 68.868 -0.062 0.000 1.136 306 T HN 0.456 nan 8.240 nan 0.000 0.807 307 K N 1.428 121.805 120.400 -0.039 0.000 2.230 307 K HA 0.189 4.459 4.320 -0.084 0.000 0.253 307 K C 1.317 177.931 176.600 0.024 0.000 1.008 307 K CA -0.370 55.924 56.287 0.011 0.000 0.910 307 K CB 0.663 33.196 32.500 0.055 0.000 0.994 307 K HN 0.332 nan 8.250 nan 0.000 0.495 308 R N 1.107 121.630 120.500 0.039 0.000 2.317 308 R HA -0.054 4.236 4.340 -0.084 0.000 0.208 308 R C 0.915 177.246 176.300 0.051 0.000 0.914 308 R CA 0.523 56.651 56.100 0.047 0.000 1.060 308 R CB 0.186 30.518 30.300 0.055 0.000 1.015 308 R HN 0.672 nan 8.270 nan 0.000 0.498 309 E N -0.631 119.602 120.200 0.055 0.000 2.481 309 E HA 0.218 4.518 4.350 -0.084 0.000 0.198 309 E C 0.402 177.034 176.600 0.054 0.000 1.027 309 E CA 0.099 56.531 56.400 0.053 0.000 0.900 309 E CB 0.808 30.543 29.700 0.058 0.000 0.993 309 E HN 0.104 nan 8.360 nan 0.000 0.482 310 G N 0.760 109.596 108.800 0.059 0.000 2.484 310 G HA2 -0.082 3.828 3.960 -0.084 0.000 0.685 310 G HA3 -0.082 3.828 3.960 -0.084 0.000 0.685 310 G C -1.681 173.280 174.900 0.102 0.000 1.294 310 G CA -0.769 44.373 45.100 0.070 0.000 0.879 310 G HN 0.102 nan 8.290 nan 0.000 0.646 311 N N 1.295 120.060 118.700 0.109 0.000 2.558 311 N HA 0.277 4.967 4.740 -0.084 0.000 0.285 311 N C -0.806 174.783 175.510 0.131 0.000 1.112 311 N CA -0.658 52.457 53.050 0.107 0.000 0.857 311 N CB 1.370 39.879 38.487 0.036 0.000 1.376 311 N HN 0.843 nan 8.380 nan 0.000 0.526 312 H N 0.248 119.328 119.070 0.018 0.000 2.472 312 H HA 0.500 5.006 4.556 -0.084 0.000 0.338 312 H C -0.250 175.087 175.328 0.014 0.000 1.133 312 H CA -0.287 55.770 56.048 0.015 0.000 1.216 312 H CB 1.457 31.228 29.762 0.014 0.000 1.497 312 H HN 0.115 nan 8.280 nan 0.000 0.500 313 K N 0.000 120.376 120.400 -0.040 0.000 2.780 313 K HA 0.000 4.270 4.320 -0.084 0.000 0.191 313 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 313 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543