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 1elq_1_A DATA FIRST_RESID 13 DATA SEQUENCE QFPGLANKTY FNFGGQGILP TVALEAITAM YGYLQENGPF SIAANQHIQQ DATA SEQUENCE LIAQLRQALA ETFNVDPNTI TITDNVTTGC DIVLWGLDWH QGDEILLTDC DATA SEQUENCE EHPGIIAIVQ AIAARFGITY RFFPVAATLN QGDAAAVLAN HLGPKTRLVI DATA SEQUENCE LSHLLWNTGQ VLPLAEIMAV CRRHQGNYPV RVLVDGAQSA GSLPLDFSRL DATA SEQUENCE EVDYYAFTGH KWFAGPAGVG GLYIHGDCLG EINPTYVGWR SITYGAKGEP DATA SEQUENCE TGWAEGGKRF EVATSAYPQY AGLLAALQLH QRQGTAEERY QAICQRSEFL DATA SEQUENCE WRGLNQLPHV HCLATSAPQA GLVSFTVDSP LGHRAIVQKL EEQRIYLRTI DATA SEQUENCE ADPDCIRACC HYITDEEEIN HLLARLADFG P 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 13 Q HA 0.000 nan 4.340 nan 0.000 0.214 13 Q C 0.000 175.783 176.000 -0.362 0.000 1.003 13 Q CA 0.000 55.695 55.803 -0.179 0.000 1.022 13 Q CB 0.000 28.625 28.738 -0.188 0.000 1.108 14 F N 3.829 123.754 119.950 -0.041 0.000 2.550 14 F HA 0.338 4.864 4.527 -0.001 0.000 0.348 14 F C -1.451 174.319 175.800 -0.049 0.000 1.219 14 F CA -1.559 56.411 58.000 -0.049 0.000 1.203 14 F CB 1.240 40.203 39.000 -0.061 0.000 1.436 14 F HN -0.122 nan 8.300 nan 0.000 0.541 15 P HA -0.173 nan 4.420 nan 0.000 0.218 15 P C 1.718 179.027 177.300 0.015 0.000 1.146 15 P CA 1.415 64.531 63.100 0.026 0.000 0.813 15 P CB 0.252 31.948 31.700 -0.006 0.000 0.778 16 G N 0.242 109.045 108.800 0.005 0.000 2.470 16 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.220 16 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.220 16 G C 1.648 176.497 174.900 -0.085 0.000 1.121 16 G CA 0.268 45.327 45.100 -0.068 0.000 0.766 16 G HN 0.258 nan 8.290 nan 0.000 0.553 17 L N 0.585 121.796 121.223 -0.021 0.000 2.093 17 L HA 0.126 4.465 4.340 -0.002 0.000 0.208 17 L C 2.159 179.036 176.870 0.013 0.000 1.085 17 L CA 0.289 55.123 54.840 -0.010 0.000 0.755 17 L CB -0.433 41.640 42.059 0.023 0.000 0.904 17 L HN 0.236 nan 8.230 nan 0.000 0.435 18 A N 0.170 123.000 122.820 0.016 0.000 2.425 18 A HA 0.193 4.512 4.320 -0.002 0.000 0.249 18 A C 0.639 178.239 177.584 0.027 0.000 1.084 18 A CA 0.325 52.374 52.037 0.022 0.000 0.781 18 A CB -0.111 18.899 19.000 0.018 0.000 1.019 18 A HN 0.604 nan 8.150 nan 0.000 0.490 19 N N -1.314 117.407 118.700 0.035 0.000 2.901 19 N HA -0.193 4.546 4.740 -0.002 0.000 0.248 19 N C -0.468 175.100 175.510 0.096 0.000 1.044 19 N CA 1.761 54.841 53.050 0.050 0.000 0.847 19 N CB -1.382 37.128 38.487 0.039 0.000 1.127 19 N HN 0.999 nan 8.380 nan 0.000 0.562 20 K N -2.746 117.728 120.400 0.122 0.000 2.578 20 K HA 0.645 4.964 4.320 -0.002 0.000 0.287 20 K C -1.438 175.304 176.600 0.237 0.000 1.010 20 K CA -0.965 55.467 56.287 0.242 0.000 0.889 20 K CB 1.521 34.200 32.500 0.298 0.000 1.514 20 K HN -0.142 nan 8.250 nan 0.000 0.424 21 T N 1.832 116.600 114.554 0.357 0.000 3.155 21 T HA 0.194 4.543 4.350 -0.002 0.000 0.384 21 T C -1.719 173.205 174.700 0.375 0.000 1.351 21 T CA -0.378 61.920 62.100 0.330 0.000 1.198 21 T CB -0.467 68.672 68.868 0.453 0.000 1.106 21 T HN 0.438 nan 8.240 nan 0.000 0.564 22 Y N 1.965 122.253 120.300 -0.021 0.000 2.336 22 Y HA 0.438 4.987 4.550 -0.002 0.000 0.335 22 Y C -0.214 175.403 175.900 -0.471 0.000 1.046 22 Y CA -0.688 57.309 58.100 -0.172 0.000 1.198 22 Y CB 0.457 38.683 38.460 -0.390 0.000 1.182 22 Y HN 0.600 nan 8.280 nan 0.000 0.502 23 F N 3.436 123.102 119.950 -0.473 0.000 2.815 23 F HA 0.264 4.790 4.527 -0.002 0.000 0.335 23 F C 0.424 175.896 175.800 -0.547 0.000 1.179 23 F CA -0.312 57.523 58.000 -0.274 0.000 1.204 23 F CB 0.304 39.300 39.000 -0.007 0.000 1.050 23 F HN 0.462 nan 8.300 nan 0.000 0.510 24 N N -0.204 117.744 118.700 -1.253 0.000 2.328 24 N HA 0.160 4.899 4.740 -0.002 0.000 0.247 24 N C 1.111 176.270 175.510 -0.586 0.000 1.165 24 N CA 0.074 52.589 53.050 -0.893 0.000 0.873 24 N CB -0.186 37.761 38.487 -0.901 0.000 1.125 24 N HN 0.178 nan 8.380 nan 0.000 0.513 25 F N -0.019 119.753 119.950 -0.297 0.000 2.269 25 F HA -0.012 4.513 4.527 -0.002 0.000 0.301 25 F C 2.416 177.788 175.800 -0.712 0.000 1.082 25 F CA 0.854 58.586 58.000 -0.446 0.000 1.360 25 F CB -0.357 38.124 39.000 -0.865 0.000 1.041 25 F HN 0.155 nan 8.300 nan 0.000 0.512 26 G N -0.492 108.074 108.800 -0.389 0.000 2.650 26 G HA2 0.071 4.030 3.960 -0.002 0.000 0.214 26 G HA3 0.071 4.030 3.960 -0.002 0.000 0.214 26 G C 1.799 176.700 174.900 0.001 0.000 1.136 26 G CA 0.688 45.704 45.100 -0.140 0.000 0.789 26 G HN 0.498 nan 8.290 nan 0.000 0.536 27 G N -1.033 107.754 108.800 -0.022 0.000 2.524 27 G HA2 0.340 4.299 3.960 -0.002 0.000 0.210 27 G HA3 0.340 4.299 3.960 -0.002 0.000 0.210 27 G C 0.472 175.424 174.900 0.085 0.000 1.187 27 G CA 0.358 45.504 45.100 0.077 0.000 0.825 27 G HN 0.490 nan 8.290 nan 0.000 0.558 28 Q N -0.895 118.950 119.800 0.075 0.000 2.403 28 Q HA 0.496 4.835 4.340 -0.002 0.000 0.267 28 Q C -0.735 175.336 176.000 0.120 0.000 0.991 28 Q CA -0.626 55.258 55.803 0.134 0.000 0.906 28 Q CB 1.568 30.452 28.738 0.243 0.000 1.422 28 Q HN 0.351 nan 8.270 nan 0.000 0.400 29 G N 2.719 111.597 108.800 0.130 0.000 2.507 29 G HA2 0.444 4.403 3.960 -0.002 0.000 0.271 29 G HA3 0.444 4.403 3.960 -0.002 0.000 0.271 29 G C -0.170 174.809 174.900 0.131 0.000 1.189 29 G CA -0.630 44.604 45.100 0.223 0.000 0.859 29 G HN 0.648 nan 8.290 nan 0.000 0.542 30 I N 0.618 121.246 120.570 0.096 0.000 2.533 30 I HA 0.004 4.173 4.170 -0.002 0.000 0.284 30 I C 0.314 176.587 176.117 0.261 0.000 1.109 30 I CA -0.290 61.013 61.300 0.004 0.000 1.412 30 I CB 1.074 39.041 38.000 -0.054 0.000 1.396 30 I HN 0.212 nan 8.210 nan 0.000 0.543 31 L N 10.889 132.194 121.223 0.138 0.000 2.361 31 L HA 0.328 4.667 4.340 -0.002 0.000 0.278 31 L C -1.990 174.896 176.870 0.027 0.000 1.113 31 L CA -1.170 53.745 54.840 0.125 0.000 0.849 31 L CB 0.214 42.312 42.059 0.066 0.000 1.155 31 L HN 0.353 nan 8.230 nan 0.000 0.452 32 P HA 0.095 nan 4.420 nan 0.000 0.274 32 P C 0.298 177.428 177.300 -0.282 0.000 1.231 32 P CA -0.276 62.485 63.100 -0.564 0.000 0.790 32 P CB 0.744 31.857 31.700 -0.978 0.000 0.951 33 T N 1.209 115.604 114.554 -0.265 0.000 2.665 33 T HA -0.137 4.211 4.350 -0.002 0.000 0.268 33 T C 1.698 176.329 174.700 -0.116 0.000 1.035 33 T CA 2.346 64.361 62.100 -0.143 0.000 1.151 33 T CB -0.939 67.859 68.868 -0.118 0.000 0.862 33 T HN 0.439 nan 8.240 nan 0.000 0.438 34 V N 0.877 120.701 119.914 -0.150 0.000 2.469 34 V HA -0.100 4.019 4.120 -0.002 0.000 0.251 34 V C 2.582 178.635 176.094 -0.067 0.000 1.064 34 V CA 1.554 63.793 62.300 -0.102 0.000 1.066 34 V CB -1.560 30.191 31.823 -0.119 0.000 0.667 34 V HN 0.465 nan 8.190 nan 0.000 0.461 35 A N 0.488 123.262 122.820 -0.077 0.000 1.897 35 A HA 0.012 4.331 4.320 -0.002 0.000 0.215 35 A C 2.119 179.709 177.584 0.010 0.000 1.181 35 A CA 1.731 53.756 52.037 -0.021 0.000 0.620 35 A CB -0.614 18.384 19.000 -0.003 0.000 0.821 35 A HN 0.542 nan 8.150 nan 0.000 0.443 36 L N 0.402 121.625 121.223 -0.000 0.000 2.083 36 L HA -0.130 4.209 4.340 -0.002 0.000 0.209 36 L C 2.124 179.017 176.870 0.038 0.000 1.083 36 L CA 2.225 57.083 54.840 0.028 0.000 0.752 36 L CB -0.622 41.446 42.059 0.014 0.000 0.899 36 L HN 0.523 nan 8.230 nan 0.000 0.433 37 E N -0.567 119.642 120.200 0.015 0.000 2.110 37 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 37 E C 2.160 178.787 176.600 0.044 0.000 0.988 37 E CA 1.092 57.508 56.400 0.026 0.000 0.804 37 E CB -0.294 29.409 29.700 0.005 0.000 0.745 37 E HN 0.644 nan 8.360 nan 0.000 0.458 38 A N 1.118 123.958 122.820 0.034 0.000 1.930 38 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 38 A C 2.155 179.773 177.584 0.056 0.000 1.175 38 A CA 0.858 52.919 52.037 0.041 0.000 0.627 38 A CB -0.468 18.547 19.000 0.025 0.000 0.815 38 A HN 0.109 nan 8.150 nan 0.000 0.443 39 I N -0.417 120.194 120.570 0.068 0.000 2.113 39 I HA -0.248 3.921 4.170 -0.002 0.000 0.238 39 I C 2.658 178.873 176.117 0.164 0.000 1.070 39 I CA 1.895 63.245 61.300 0.084 0.000 1.332 39 I CB -0.724 37.354 38.000 0.130 0.000 1.044 39 I HN 0.258 nan 8.210 nan 0.000 0.402 40 T N 0.859 115.533 114.554 0.200 0.000 2.684 40 T HA -0.220 4.129 4.350 -0.002 0.000 0.267 40 T C 2.013 176.837 174.700 0.207 0.000 1.036 40 T CA 1.557 63.802 62.100 0.242 0.000 1.148 40 T CB -0.446 68.503 68.868 0.134 0.000 0.863 40 T HN 0.496 nan 8.240 nan 0.000 0.436 41 A N 1.117 124.020 122.820 0.139 0.000 1.940 41 A HA -0.100 4.219 4.320 -0.002 0.000 0.219 41 A C 2.231 179.914 177.584 0.165 0.000 1.176 41 A CA 1.892 54.010 52.037 0.134 0.000 0.631 41 A CB -0.643 18.421 19.000 0.107 0.000 0.814 41 A HN 0.410 nan 8.150 nan 0.000 0.446 42 M N -1.462 118.210 119.600 0.121 0.000 2.132 42 M HA -0.043 4.436 4.480 -0.002 0.000 0.263 42 M C 1.793 178.149 176.300 0.093 0.000 1.065 42 M CA 1.441 56.795 55.300 0.090 0.000 1.122 42 M CB -0.833 31.741 32.600 -0.042 0.000 1.365 42 M HN 0.468 nan 8.290 nan 0.000 0.411 43 Y N -0.589 119.785 120.300 0.123 0.000 2.181 43 Y HA -0.103 4.445 4.550 -0.002 0.000 0.288 43 Y C 2.379 178.337 175.900 0.098 0.000 1.146 43 Y CA 1.443 59.605 58.100 0.104 0.000 1.164 43 Y CB -1.032 37.470 38.460 0.070 0.000 0.982 43 Y HN 0.378 nan 8.280 nan 0.000 0.515 44 G N -1.115 107.836 108.800 0.252 0.000 2.418 44 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.217 44 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.217 44 G C 1.469 176.429 174.900 0.101 0.000 1.158 44 G CA 1.035 46.223 45.100 0.146 0.000 0.771 44 G HN 0.464 nan 8.290 nan 0.000 0.545 45 Y N 1.114 121.425 120.300 0.018 0.000 2.181 45 Y HA 0.009 4.558 4.550 -0.002 0.000 0.288 45 Y C 2.564 178.435 175.900 -0.048 0.000 1.146 45 Y CA 1.209 59.267 58.100 -0.070 0.000 1.164 45 Y CB -0.193 38.163 38.460 -0.174 0.000 0.982 45 Y HN 0.109 nan 8.280 nan 0.000 0.515 46 L N -0.101 121.276 121.223 0.257 0.000 2.093 46 L HA -0.232 4.107 4.340 -0.002 0.000 0.208 46 L C 2.623 179.548 176.870 0.091 0.000 1.085 46 L CA 1.787 56.746 54.840 0.198 0.000 0.755 46 L CB -0.632 41.552 42.059 0.208 0.000 0.904 46 L HN 0.298 nan 8.230 nan 0.000 0.435 47 Q N 0.414 120.265 119.800 0.085 0.000 2.050 47 Q HA -0.284 4.055 4.340 -0.002 0.000 0.202 47 Q C 2.092 178.078 176.000 -0.023 0.000 0.980 47 Q CA 2.041 57.872 55.803 0.046 0.000 0.840 47 Q CB 0.068 28.838 28.738 0.054 0.000 0.898 47 Q HN 0.358 nan 8.270 nan 0.000 0.424 48 E N 0.406 120.553 120.200 -0.088 0.000 2.072 48 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 48 E C 0.932 177.416 176.600 -0.194 0.000 0.985 48 E CA 1.772 58.080 56.400 -0.154 0.000 0.801 48 E CB 0.057 29.621 29.700 -0.227 0.000 0.750 48 E HN 0.427 nan 8.360 nan 0.000 0.452 49 N N -1.061 117.476 118.700 -0.272 0.000 2.184 49 N HA 0.200 4.939 4.740 -0.002 0.000 0.206 49 N C 0.391 175.852 175.510 -0.081 0.000 1.151 49 N CA 0.652 53.557 53.050 -0.242 0.000 0.878 49 N CB 1.738 39.919 38.487 -0.509 0.000 1.014 49 N HN 0.240 nan 8.380 nan 0.000 0.512 50 G N 1.509 110.298 108.800 -0.018 0.000 3.551 50 G HA2 0.115 4.074 3.960 -0.002 0.000 0.174 50 G HA3 0.115 4.074 3.960 -0.002 0.000 0.174 50 G C -1.807 173.140 174.900 0.077 0.000 1.280 50 G CA -0.036 45.095 45.100 0.052 0.000 1.236 50 G HN -0.071 nan 8.290 nan 0.000 0.731 51 P HA 0.122 nan 4.420 nan 0.000 0.226 51 P C -0.284 177.128 177.300 0.186 0.000 1.153 51 P CA 0.604 63.798 63.100 0.156 0.000 0.777 51 P CB 0.276 32.082 31.700 0.176 0.000 0.794 52 F N 1.690 121.665 119.950 0.042 0.000 2.403 52 F HA 0.445 4.970 4.527 -0.003 0.000 0.355 52 F C -0.152 175.651 175.800 0.005 0.000 1.119 52 F CA -0.075 57.938 58.000 0.021 0.000 1.007 52 F CB 1.227 40.229 39.000 0.003 0.000 1.194 52 F HN -0.079 nan 8.300 nan 0.000 0.443 53 S N 4.332 119.941 115.700 -0.151 0.000 2.643 53 S HA 0.374 4.843 4.470 -0.002 0.000 0.266 53 S C 0.324 174.829 174.600 -0.157 0.000 1.130 53 S CA -0.919 57.250 58.200 -0.053 0.000 0.817 53 S CB 0.614 63.821 63.200 0.012 0.000 1.107 53 S HN 0.525 nan 8.310 nan 0.000 0.471 54 I N 1.156 121.677 120.570 -0.081 0.000 2.179 54 I HA -0.074 4.095 4.170 -0.002 0.000 0.242 54 I C 2.930 179.018 176.117 -0.049 0.000 1.088 54 I CA 1.796 63.048 61.300 -0.080 0.000 1.357 54 I CB -0.813 37.164 38.000 -0.039 0.000 1.051 54 I HN 0.847 nan 8.210 nan 0.000 0.409 55 A N 0.770 123.587 122.820 -0.006 0.000 1.858 55 A HA -0.162 4.157 4.320 -0.002 0.000 0.216 55 A C 2.546 180.201 177.584 0.119 0.000 1.190 55 A CA 1.943 54.015 52.037 0.058 0.000 0.617 55 A CB -0.969 18.066 19.000 0.057 0.000 0.827 55 A HN 0.421 nan 8.150 nan 0.000 0.443 56 A N 0.209 123.091 122.820 0.102 0.000 1.877 56 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 56 A C 1.904 179.479 177.584 -0.015 0.000 1.186 56 A CA 1.925 54.049 52.037 0.145 0.000 0.620 56 A CB -0.701 18.356 19.000 0.094 0.000 0.822 56 A HN 0.542 nan 8.150 nan 0.000 0.443 57 N N -0.295 118.315 118.700 -0.150 0.000 2.166 57 N HA -0.194 4.545 4.740 -0.002 0.000 0.186 57 N C 1.866 177.290 175.510 -0.142 0.000 1.019 57 N CA 1.634 54.546 53.050 -0.231 0.000 0.856 57 N CB -0.503 37.769 38.487 -0.358 0.000 0.993 57 N HN 0.808 nan 8.380 nan 0.000 0.426 58 Q N -0.210 119.543 119.800 -0.079 0.000 2.119 58 Q HA -0.188 4.151 4.340 -0.002 0.000 0.201 58 Q C 1.850 177.820 176.000 -0.050 0.000 0.972 58 Q CA 1.315 57.088 55.803 -0.050 0.000 0.847 58 Q CB -0.147 28.583 28.738 -0.015 0.000 0.903 58 Q HN 0.482 nan 8.270 nan 0.000 0.433 59 H N 0.228 119.203 119.070 -0.158 0.000 2.387 59 H HA -0.064 4.491 4.556 -0.002 0.000 0.299 59 H C 1.743 176.911 175.328 -0.267 0.000 1.090 59 H CA 2.088 57.968 56.048 -0.280 0.000 1.332 59 H CB -0.055 29.364 29.762 -0.570 0.000 1.386 59 H HN 0.310 nan 8.280 nan 0.000 0.516 60 I N -0.037 120.399 120.570 -0.225 0.000 2.252 60 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 60 I C 2.431 178.389 176.117 -0.264 0.000 1.102 60 I CA 1.226 62.321 61.300 -0.343 0.000 1.385 60 I CB -0.316 37.350 38.000 -0.557 0.000 1.064 60 I HN 0.386 nan 8.210 nan 0.000 0.414 61 Q N 0.319 120.009 119.800 -0.184 0.000 2.084 61 Q HA -0.260 4.079 4.340 -0.002 0.000 0.202 61 Q C 2.277 178.221 176.000 -0.092 0.000 0.978 61 Q CA 1.502 57.246 55.803 -0.098 0.000 0.844 61 Q CB -0.095 28.608 28.738 -0.058 0.000 0.898 61 Q HN 0.582 nan 8.270 nan 0.000 0.426 62 Q N 0.121 119.841 119.800 -0.133 0.000 2.084 62 Q HA -0.182 4.157 4.340 -0.002 0.000 0.202 62 Q C 2.182 178.092 176.000 -0.150 0.000 0.978 62 Q CA 1.023 56.747 55.803 -0.132 0.000 0.844 62 Q CB -0.182 28.462 28.738 -0.157 0.000 0.898 62 Q HN 0.263 nan 8.270 nan 0.000 0.426 63 L N 0.867 121.957 121.223 -0.221 0.000 2.017 63 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 63 L C 2.001 178.857 176.870 -0.023 0.000 1.073 63 L CA 1.623 56.365 54.840 -0.162 0.000 0.745 63 L CB -0.410 41.525 42.059 -0.208 0.000 0.894 63 L HN 0.182 nan 8.230 nan 0.000 0.432 64 I N -0.187 120.399 120.570 0.028 0.000 2.208 64 I HA -0.326 3.843 4.170 -0.002 0.000 0.245 64 I C 2.615 178.743 176.117 0.019 0.000 1.097 64 I CA 1.283 62.643 61.300 0.099 0.000 1.363 64 I CB -0.741 37.343 38.000 0.139 0.000 1.051 64 I HN 0.408 nan 8.210 nan 0.000 0.413 65 A N 0.153 122.970 122.820 -0.004 0.000 1.902 65 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 65 A C 2.260 179.832 177.584 -0.020 0.000 1.181 65 A CA 1.587 53.618 52.037 -0.010 0.000 0.623 65 A CB -0.592 18.398 19.000 -0.016 0.000 0.818 65 A HN 0.485 nan 8.150 nan 0.000 0.443 66 Q N -0.827 118.952 119.800 -0.036 0.000 2.079 66 Q HA -0.063 4.276 4.340 -0.002 0.000 0.200 66 Q C 2.159 178.135 176.000 -0.039 0.000 0.974 66 Q CA 1.212 56.990 55.803 -0.042 0.000 0.840 66 Q CB -0.256 28.447 28.738 -0.058 0.000 0.898 66 Q HN 0.677 nan 8.270 nan 0.000 0.430 67 L N 0.891 122.093 121.223 -0.036 0.000 2.056 67 L HA -0.184 4.155 4.340 -0.002 0.000 0.207 67 L C 2.624 179.468 176.870 -0.043 0.000 1.078 67 L CA 1.416 56.225 54.840 -0.052 0.000 0.749 67 L CB -0.317 41.694 42.059 -0.081 0.000 0.901 67 L HN 0.218 nan 8.230 nan 0.000 0.433 68 R N -0.238 120.248 120.500 -0.024 0.000 2.096 68 R HA -0.275 4.063 4.340 -0.002 0.000 0.235 68 R C 2.223 178.537 176.300 0.025 0.000 1.127 68 R CA 1.998 58.107 56.100 0.015 0.000 0.968 68 R CB -0.210 30.103 30.300 0.022 0.000 0.861 68 R HN 0.355 nan 8.270 nan 0.000 0.440 69 Q N 0.394 120.194 119.800 -0.001 0.000 2.123 69 Q HA -0.006 4.333 4.340 -0.002 0.000 0.199 69 Q C 1.860 177.839 176.000 -0.034 0.000 0.966 69 Q CA 2.012 57.811 55.803 -0.007 0.000 0.845 69 Q CB -0.240 28.489 28.738 -0.016 0.000 0.907 69 Q HN 0.443 nan 8.270 nan 0.000 0.439 70 A N 0.120 122.905 122.820 -0.057 0.000 1.930 70 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 70 A C 2.075 179.564 177.584 -0.158 0.000 1.175 70 A CA 1.217 53.193 52.037 -0.102 0.000 0.627 70 A CB -0.632 18.305 19.000 -0.105 0.000 0.815 70 A HN 0.449 nan 8.150 nan 0.000 0.443 71 L N -0.873 120.283 121.223 -0.112 0.000 2.027 71 L HA -0.156 4.183 4.340 -0.002 0.000 0.206 71 L C 3.130 179.965 176.870 -0.058 0.000 1.074 71 L CA 0.968 55.731 54.840 -0.127 0.000 0.745 71 L CB -0.587 41.541 42.059 0.114 0.000 0.898 71 L HN 0.423 nan 8.230 nan 0.000 0.433 72 A N 0.179 123.029 122.820 0.051 0.000 1.892 72 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 72 A C 2.141 179.717 177.584 -0.013 0.000 1.188 72 A CA 2.048 54.142 52.037 0.094 0.000 0.631 72 A CB -0.538 18.512 19.000 0.083 0.000 0.822 72 A HN 0.491 nan 8.150 nan 0.000 0.447 73 E N -1.115 119.034 120.200 -0.085 0.000 2.150 73 E HA -0.100 4.249 4.350 -0.002 0.000 0.193 73 E C 1.997 178.460 176.600 -0.229 0.000 0.985 73 E CA 1.309 57.634 56.400 -0.124 0.000 0.814 73 E CB -0.287 29.349 29.700 -0.107 0.000 0.752 73 E HN 0.605 nan 8.360 nan 0.000 0.466 74 T N 0.443 114.768 114.554 -0.380 0.000 2.788 74 T HA -0.126 4.223 4.350 -0.002 0.000 0.268 74 T C 1.106 175.360 174.700 -0.743 0.000 1.044 74 T CA 1.112 62.838 62.100 -0.623 0.000 1.139 74 T CB -0.168 68.107 68.868 -0.989 0.000 0.867 74 T HN 0.166 nan 8.240 nan 0.000 0.454 75 F N 0.606 120.325 119.950 -0.385 0.000 2.664 75 F HA 0.361 4.887 4.527 -0.002 0.000 0.303 75 F C 0.964 176.488 175.800 -0.460 0.000 1.092 75 F CA -0.653 56.956 58.000 -0.653 0.000 1.305 75 F CB -0.163 38.284 39.000 -0.922 0.000 1.054 75 F HN -0.007 nan 8.300 nan 0.000 0.565 76 N N 1.460 120.076 118.700 -0.139 0.000 2.727 76 N HA -0.179 4.560 4.740 -0.002 0.000 0.251 76 N C -0.903 174.604 175.510 -0.005 0.000 1.040 76 N CA 0.816 53.820 53.050 -0.077 0.000 0.712 76 N CB -1.082 37.349 38.487 -0.093 0.000 0.912 76 N HN 0.256 nan 8.380 nan 0.000 0.545 77 V N -3.364 116.582 119.914 0.053 0.000 3.167 77 V HA 0.647 4.766 4.120 -0.002 0.000 0.310 77 V C 0.199 176.363 176.094 0.116 0.000 1.207 77 V CA -1.133 61.245 62.300 0.130 0.000 1.059 77 V CB 1.830 33.832 31.823 0.299 0.000 1.079 77 V HN 0.176 nan 8.190 nan 0.000 0.446 78 D N 0.784 121.253 120.400 0.116 0.000 2.302 78 D HA 0.354 4.993 4.640 -0.002 0.000 0.248 78 D C -1.866 174.496 176.300 0.103 0.000 1.094 78 D CA -1.531 52.516 54.000 0.078 0.000 0.897 78 D CB 2.272 43.099 40.800 0.045 0.000 1.200 78 D HN 0.348 nan 8.370 nan 0.000 0.429 79 P HA -0.121 nan 4.420 nan 0.000 0.217 79 P C 0.853 178.201 177.300 0.079 0.000 1.148 79 P CA 0.816 63.965 63.100 0.082 0.000 0.828 79 P CB 0.277 32.007 31.700 0.049 0.000 0.783 80 N N -1.297 117.436 118.700 0.055 0.000 2.364 80 N HA -0.089 4.650 4.740 -0.002 0.000 0.183 80 N C 1.387 176.918 175.510 0.035 0.000 1.022 80 N CA 1.637 54.708 53.050 0.035 0.000 0.883 80 N CB -0.796 37.700 38.487 0.016 0.000 0.965 80 N HN 0.297 nan 8.380 nan 0.000 0.438 81 T N -2.372 112.212 114.554 0.052 0.000 3.129 81 T HA 0.180 4.529 4.350 -0.002 0.000 0.251 81 T C 0.604 175.352 174.700 0.079 0.000 1.117 81 T CA -0.089 62.006 62.100 -0.009 0.000 1.034 81 T CB 0.084 68.909 68.868 -0.071 0.000 0.968 81 T HN -0.154 nan 8.240 nan 0.000 0.526 82 I N 2.393 123.060 120.570 0.162 0.000 2.354 82 I HA 0.384 4.553 4.170 -0.002 0.000 0.292 82 I C -0.125 176.091 176.117 0.166 0.000 0.989 82 I CA -0.530 60.908 61.300 0.231 0.000 1.188 82 I CB 1.195 39.361 38.000 0.276 0.000 1.342 82 I HN 0.064 nan 8.210 nan 0.000 0.457 83 T N 7.097 121.748 114.554 0.162 0.000 2.823 83 T HA 0.614 4.963 4.350 -0.002 0.000 0.279 83 T C 0.202 174.932 174.700 0.050 0.000 0.998 83 T CA -0.351 61.821 62.100 0.120 0.000 0.994 83 T CB 1.570 70.538 68.868 0.167 0.000 0.960 83 T HN 0.242 nan 8.240 nan 0.000 0.448 84 I N 3.490 124.067 120.570 0.012 0.000 2.365 84 I HA 0.410 4.579 4.170 -0.002 0.000 0.291 84 I C 1.098 177.187 176.117 -0.046 0.000 1.004 84 I CA -0.263 60.997 61.300 -0.068 0.000 1.311 84 I CB 1.402 39.286 38.000 -0.193 0.000 1.401 84 I HN 0.760 nan 8.210 nan 0.000 0.491 85 T N -0.088 114.425 114.554 -0.067 0.000 2.633 85 T HA 0.378 4.727 4.350 -0.002 0.000 0.262 85 T C 0.112 174.824 174.700 0.020 0.000 0.920 85 T CA -0.595 61.490 62.100 -0.023 0.000 1.062 85 T CB 1.548 70.373 68.868 -0.072 0.000 1.390 85 T HN 0.388 nan 8.240 nan 0.000 0.549 86 D N 0.499 120.918 120.400 0.031 0.000 2.417 86 D HA 0.252 4.891 4.640 -0.002 0.000 0.207 86 D C 0.029 176.357 176.300 0.047 0.000 1.075 86 D CA 0.361 54.397 54.000 0.059 0.000 0.851 86 D CB 0.073 40.901 40.800 0.046 0.000 0.976 86 D HN 0.716 nan 8.370 nan 0.000 0.505 87 N N -2.587 116.130 118.700 0.027 0.000 3.356 87 N HA 0.036 4.775 4.740 -0.002 0.000 0.246 87 N C 0.281 175.797 175.510 0.010 0.000 1.480 87 N CA -0.653 52.435 53.050 0.063 0.000 0.877 87 N CB 0.886 39.392 38.487 0.031 0.000 1.431 87 N HN -0.302 nan 8.380 nan 0.000 0.500 88 V N 0.005 119.941 119.914 0.036 0.000 2.295 88 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 88 V C 2.014 178.055 176.094 -0.088 0.000 1.049 88 V CA 2.650 64.930 62.300 -0.032 0.000 1.024 88 V CB -1.236 30.567 31.823 -0.033 0.000 0.648 88 V HN 0.867 nan 8.190 nan 0.000 0.447 89 T N -0.322 114.175 114.554 -0.095 0.000 2.665 89 T HA -0.254 4.095 4.350 -0.002 0.000 0.268 89 T C 1.938 176.582 174.700 -0.093 0.000 1.035 89 T CA 2.247 64.285 62.100 -0.103 0.000 1.151 89 T CB -0.539 68.277 68.868 -0.088 0.000 0.862 89 T HN 0.555 nan 8.240 nan 0.000 0.438 90 T N 1.083 115.589 114.554 -0.081 0.000 2.759 90 T HA -0.074 4.275 4.350 -0.002 0.000 0.269 90 T C 2.225 176.851 174.700 -0.124 0.000 1.042 90 T CA 1.326 63.371 62.100 -0.092 0.000 1.140 90 T CB -0.842 67.986 68.868 -0.066 0.000 0.864 90 T HN 0.560 nan 8.240 nan 0.000 0.455 91 G N 0.179 108.896 108.800 -0.137 0.000 2.418 91 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.217 91 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.217 91 G C 1.880 176.674 174.900 -0.175 0.000 1.158 91 G CA 1.030 46.029 45.100 -0.168 0.000 0.771 91 G HN 0.548 nan 8.290 nan 0.000 0.545 92 C N 0.421 119.631 119.300 -0.150 0.000 2.446 92 C HA 0.005 4.464 4.460 -0.002 0.000 0.277 92 C C 2.535 177.434 174.990 -0.151 0.000 1.275 92 C CA 0.609 59.532 59.018 -0.159 0.000 1.727 92 C CB -0.538 27.117 27.740 -0.142 0.000 2.010 92 C HN 0.448 nan 8.230 nan 0.000 0.486 93 D N 0.846 121.188 120.400 -0.097 0.000 2.117 93 D HA -0.092 4.547 4.640 -0.002 0.000 0.197 93 D C 1.946 178.255 176.300 0.014 0.000 0.987 93 D CA 1.223 55.236 54.000 0.021 0.000 0.829 93 D CB -0.266 40.529 40.800 -0.007 0.000 0.961 93 D HN 0.476 nan 8.370 nan 0.000 0.460 94 I N 0.635 121.116 120.570 -0.147 0.000 2.127 94 I HA -0.270 3.899 4.170 -0.002 0.000 0.241 94 I C 2.552 178.466 176.117 -0.339 0.000 1.075 94 I CA 0.801 61.941 61.300 -0.266 0.000 1.334 94 I CB -0.230 37.523 38.000 -0.411 0.000 1.040 94 I HN -0.113 nan 8.210 nan 0.000 0.405 95 V N 0.955 120.632 119.914 -0.394 0.000 2.261 95 V HA -0.279 3.839 4.120 -0.002 0.000 0.246 95 V C 2.370 178.238 176.094 -0.375 0.000 1.047 95 V CA 1.802 63.792 62.300 -0.516 0.000 1.015 95 V CB -0.574 30.853 31.823 -0.660 0.000 0.642 95 V HN 0.351 nan 8.190 nan 0.000 0.446 96 L N -1.782 119.284 121.223 -0.262 0.000 2.042 96 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 96 L C 2.376 179.159 176.870 -0.145 0.000 1.076 96 L CA 2.016 56.743 54.840 -0.188 0.000 0.749 96 L CB -0.542 41.325 42.059 -0.320 0.000 0.893 96 L HN 0.399 nan 8.230 nan 0.000 0.432 97 W N -0.491 120.786 121.300 -0.039 0.000 2.678 97 W HA 0.018 4.677 4.660 -0.002 0.000 0.256 97 W C 2.271 178.796 176.519 0.010 0.000 1.280 97 W CA 0.663 58.040 57.345 0.054 0.000 1.345 97 W CB -0.216 29.241 29.460 -0.005 0.000 1.118 97 W HN 0.079 nan 8.180 nan 0.000 0.629 98 G N -0.283 108.538 108.800 0.036 0.000 2.662 98 G HA2 0.065 4.024 3.960 -0.002 0.000 0.212 98 G HA3 0.065 4.024 3.960 -0.002 0.000 0.212 98 G C 0.495 175.255 174.900 -0.234 0.000 1.141 98 G CA -0.295 44.761 45.100 -0.073 0.000 0.797 98 G HN -0.061 nan 8.290 nan 0.000 0.531 99 L N 1.137 122.082 121.223 -0.464 0.000 2.456 99 L HA 0.139 4.478 4.340 -0.002 0.000 0.272 99 L C 0.193 176.496 176.870 -0.945 0.000 1.189 99 L CA -0.446 53.896 54.840 -0.829 0.000 0.846 99 L CB 0.950 42.182 42.059 -1.378 0.000 1.111 99 L HN -0.009 nan 8.230 nan 0.000 0.475 100 D N 2.776 122.732 120.400 -0.741 0.000 2.688 100 D HA 0.070 4.709 4.640 -0.002 0.000 0.228 100 D C -0.527 175.270 176.300 -0.839 0.000 1.116 100 D CA -0.274 53.397 54.000 -0.549 0.000 1.023 100 D CB -0.121 40.518 40.800 -0.268 0.000 1.100 100 D HN 0.123 nan 8.370 nan 0.000 0.487 101 W N 1.054 121.914 121.300 -0.734 0.000 2.170 101 W HA 0.247 4.906 4.660 -0.002 0.000 0.342 101 W C 0.717 176.917 176.519 -0.530 0.000 1.294 101 W CA -0.086 56.813 57.345 -0.743 0.000 1.246 101 W CB 0.323 29.241 29.460 -0.904 0.000 1.156 101 W HN 0.290 nan 8.180 nan 0.000 0.572 102 H N -0.129 119.100 119.070 0.265 0.000 2.768 102 H HA 0.219 4.773 4.556 -0.002 0.000 0.371 102 H C -0.571 174.891 175.328 0.223 0.000 1.151 102 H CA -1.337 54.855 56.048 0.240 0.000 1.165 102 H CB 1.210 31.097 29.762 0.209 0.000 1.722 102 H HN 0.324 nan 8.280 nan 0.000 0.543 103 Q N 0.878 120.864 119.800 0.310 0.000 2.304 103 Q HA 0.127 4.466 4.340 -0.002 0.000 0.315 103 Q C 0.795 176.904 176.000 0.182 0.000 1.075 103 Q CA 1.340 57.262 55.803 0.199 0.000 0.988 103 Q CB 0.423 29.251 28.738 0.150 0.000 1.146 103 Q HN 1.080 nan 8.270 nan 0.000 0.383 104 G N 2.448 111.326 108.800 0.130 0.000 2.234 104 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.235 104 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.235 104 G C -0.266 174.720 174.900 0.144 0.000 0.997 104 G CA -0.072 45.098 45.100 0.117 0.000 0.623 104 G HN 0.638 nan 8.290 nan 0.000 0.514 105 D N 1.288 121.803 120.400 0.192 0.000 2.449 105 D HA 0.459 5.098 4.640 -0.002 0.000 0.236 105 D C 0.541 176.892 176.300 0.085 0.000 1.149 105 D CA 0.650 54.775 54.000 0.208 0.000 0.878 105 D CB 0.954 41.913 40.800 0.264 0.000 1.198 105 D HN 0.645 nan 8.370 nan 0.000 0.446 106 E N 1.532 121.783 120.200 0.084 0.000 2.256 106 E HA 0.517 4.866 4.350 -0.002 0.000 0.267 106 E C -1.085 175.510 176.600 -0.009 0.000 0.892 106 E CA -0.681 55.724 56.400 0.009 0.000 0.775 106 E CB 1.159 30.873 29.700 0.024 0.000 1.207 106 E HN 0.336 nan 8.360 nan 0.000 0.420 107 I N 4.543 125.070 120.570 -0.071 0.000 2.433 107 I HA 0.299 4.468 4.170 -0.002 0.000 0.292 107 I C -0.617 175.473 176.117 -0.045 0.000 1.001 107 I CA -0.867 60.387 61.300 -0.076 0.000 1.119 107 I CB 1.474 39.352 38.000 -0.204 0.000 1.289 107 I HN 0.444 nan 8.210 nan 0.000 0.438 108 L N 6.945 128.163 121.223 -0.008 0.000 2.317 108 L HA 0.598 4.937 4.340 -0.002 0.000 0.281 108 L C -1.049 175.923 176.870 0.169 0.000 1.024 108 L CA -0.802 54.081 54.840 0.072 0.000 0.810 108 L CB 1.507 43.576 42.059 0.016 0.000 1.240 108 L HN 0.352 nan 8.230 nan 0.000 0.427 109 L N 1.217 122.527 121.223 0.145 0.000 2.371 109 L HA 0.588 4.927 4.340 -0.002 0.000 0.262 109 L C 0.489 177.290 176.870 -0.115 0.000 1.006 109 L CA -0.506 54.368 54.840 0.057 0.000 0.818 109 L CB 1.916 43.931 42.059 -0.074 0.000 1.354 109 L HN 0.617 nan 8.230 nan 0.000 0.415 110 T N -3.190 111.115 114.554 -0.415 0.000 2.788 110 T HA 0.197 4.546 4.350 -0.002 0.000 0.287 110 T C 0.569 175.153 174.700 -0.192 0.000 1.007 110 T CA -0.154 61.460 62.100 -0.810 0.000 1.005 110 T CB 0.572 69.068 68.868 -0.620 0.000 1.012 110 T HN 0.754 nan 8.240 nan 0.000 0.530 111 D N -1.026 119.237 120.400 -0.227 0.000 2.325 111 D HA 0.063 4.702 4.640 -0.002 0.000 0.234 111 D C 0.624 176.862 176.300 -0.102 0.000 1.122 111 D CA -0.379 53.532 54.000 -0.149 0.000 0.850 111 D CB -1.016 39.687 40.800 -0.163 0.000 0.921 111 D HN 0.455 nan 8.370 nan 0.000 0.513 112 C N 1.026 120.294 119.300 -0.054 0.000 2.976 112 C HA 0.257 4.716 4.460 -0.002 0.000 0.274 112 C C 0.302 175.369 174.990 0.129 0.000 1.487 112 C CA -0.634 58.423 59.018 0.065 0.000 1.789 112 C CB -0.725 27.053 27.740 0.063 0.000 2.771 112 C HN 0.149 nan 8.230 nan 0.000 0.551 113 E N 0.442 120.672 120.200 0.050 0.000 2.314 113 E HA 0.186 4.535 4.350 -0.002 0.000 0.262 113 E C -0.401 176.143 176.600 -0.093 0.000 1.093 113 E CA -0.172 56.218 56.400 -0.017 0.000 0.908 113 E CB 0.472 30.170 29.700 -0.004 0.000 1.091 113 E HN 0.462 nan 8.360 nan 0.000 0.425 114 H N 2.594 121.426 119.070 -0.398 0.000 2.848 114 H HA 0.019 4.574 4.556 -0.002 0.000 0.341 114 H C -1.299 173.868 175.328 -0.269 0.000 1.060 114 H CA -0.950 54.735 56.048 -0.605 0.000 1.444 114 H CB 0.905 30.264 29.762 -0.673 0.000 1.446 114 H HN 0.205 nan 8.280 nan 0.000 0.583 115 P HA -0.155 nan 4.420 nan 0.000 0.218 115 P C 1.289 178.563 177.300 -0.042 0.000 1.148 115 P CA 1.737 64.751 63.100 -0.143 0.000 0.822 115 P CB 0.012 31.630 31.700 -0.138 0.000 0.784 116 G N -0.091 108.754 108.800 0.074 0.000 2.422 116 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.218 116 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.218 116 G C 1.461 176.364 174.900 0.007 0.000 1.140 116 G CA 0.330 45.483 45.100 0.089 0.000 0.775 116 G HN 0.184 nan 8.290 nan 0.000 0.545 117 I N 0.780 121.341 120.570 -0.014 0.000 2.500 117 I HA 0.062 4.231 4.170 -0.002 0.000 0.252 117 I C 2.526 178.570 176.117 -0.123 0.000 1.142 117 I CA 0.366 61.615 61.300 -0.084 0.000 1.451 117 I CB -0.109 37.831 38.000 -0.099 0.000 1.093 117 I HN 0.142 nan 8.210 nan 0.000 0.430 118 I N 0.078 120.591 120.570 -0.095 0.000 2.315 118 I HA -0.264 3.905 4.170 -0.002 0.000 0.248 118 I C 2.604 178.611 176.117 -0.184 0.000 1.117 118 I CA 1.156 62.373 61.300 -0.138 0.000 1.404 118 I CB -0.522 37.475 38.000 -0.005 0.000 1.071 118 I HN 0.157 nan 8.210 nan 0.000 0.419 119 A N 1.338 124.099 122.820 -0.098 0.000 1.908 119 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 119 A C 2.276 179.804 177.584 -0.093 0.000 1.181 119 A CA 1.576 53.571 52.037 -0.072 0.000 0.627 119 A CB -0.810 18.180 19.000 -0.017 0.000 0.818 119 A HN 0.400 nan 8.150 nan 0.000 0.445 120 I N -0.562 119.944 120.570 -0.107 0.000 2.179 120 I HA -0.207 3.962 4.170 -0.002 0.000 0.242 120 I C 2.316 178.261 176.117 -0.287 0.000 1.088 120 I CA 1.131 62.355 61.300 -0.125 0.000 1.357 120 I CB -0.605 37.313 38.000 -0.136 0.000 1.051 120 I HN 0.133 nan 8.210 nan 0.000 0.409 121 V N 0.855 120.551 119.914 -0.363 0.000 2.324 121 V HA -0.337 3.782 4.120 -0.002 0.000 0.250 121 V C 2.494 178.289 176.094 -0.497 0.000 1.060 121 V CA 2.049 64.042 62.300 -0.512 0.000 1.042 121 V CB -0.837 30.606 31.823 -0.634 0.000 0.650 121 V HN 0.519 nan 8.190 nan 0.000 0.450 122 Q N -0.455 119.095 119.800 -0.417 0.000 2.167 122 Q HA -0.085 4.254 4.340 -0.002 0.000 0.202 122 Q C 2.400 178.337 176.000 -0.104 0.000 0.970 122 Q CA 1.500 57.176 55.803 -0.211 0.000 0.855 122 Q CB -0.361 28.313 28.738 -0.107 0.000 0.911 122 Q HN 0.685 nan 8.270 nan 0.000 0.438 123 A N 1.093 123.851 122.820 -0.103 0.000 1.930 123 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 123 A C 2.012 179.526 177.584 -0.117 0.000 1.175 123 A CA 0.932 52.968 52.037 -0.002 0.000 0.627 123 A CB -0.327 18.773 19.000 0.167 0.000 0.815 123 A HN 0.210 nan 8.150 nan 0.000 0.443 124 I N 0.067 120.414 120.570 -0.372 0.000 2.202 124 I HA -0.217 3.952 4.170 -0.002 0.000 0.242 124 I C 2.972 178.946 176.117 -0.238 0.000 1.091 124 I CA 1.380 62.392 61.300 -0.480 0.000 1.368 124 I CB -1.664 35.835 38.000 -0.835 0.000 1.058 124 I HN 0.359 nan 8.210 nan 0.000 0.410 125 A N 1.201 123.878 122.820 -0.238 0.000 1.892 125 A HA -0.211 4.108 4.320 -0.002 0.000 0.218 125 A C 2.575 180.140 177.584 -0.033 0.000 1.188 125 A CA 2.481 54.453 52.037 -0.108 0.000 0.631 125 A CB -0.943 18.084 19.000 0.044 0.000 0.822 125 A HN 0.429 nan 8.150 nan 0.000 0.447 126 A N -1.004 121.806 122.820 -0.017 0.000 1.972 126 A HA -0.132 4.187 4.320 -0.002 0.000 0.219 126 A C 2.212 179.792 177.584 -0.007 0.000 1.169 126 A CA 2.105 54.145 52.037 0.006 0.000 0.635 126 A CB -0.361 18.654 19.000 0.024 0.000 0.810 126 A HN 0.477 nan 8.150 nan 0.000 0.446 127 R N -1.713 118.768 120.500 -0.031 0.000 2.080 127 R HA 0.136 4.475 4.340 -0.002 0.000 0.222 127 R C 0.892 177.031 176.300 -0.268 0.000 1.107 127 R CA 1.369 57.381 56.100 -0.147 0.000 0.980 127 R CB -0.311 29.887 30.300 -0.170 0.000 0.879 127 R HN 0.482 nan 8.270 nan 0.000 0.439 128 F N -1.076 118.845 119.950 -0.047 0.000 2.678 128 F HA 0.375 4.901 4.527 -0.002 0.000 0.305 128 F C 1.215 177.012 175.800 -0.004 0.000 1.090 128 F CA 0.278 58.276 58.000 -0.003 0.000 1.272 128 F CB 0.931 39.926 39.000 -0.009 0.000 1.060 128 F HN 0.205 nan 8.300 nan 0.000 0.576 129 G N 1.995 110.863 108.800 0.114 0.000 2.198 129 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.257 129 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.257 129 G C 0.133 175.062 174.900 0.049 0.000 1.042 129 G CA 0.387 45.531 45.100 0.072 0.000 0.791 129 G HN 0.400 nan 8.290 nan 0.000 0.502 130 I N -1.575 118.982 120.570 -0.022 0.000 3.078 130 I HA 0.944 5.112 4.170 -0.002 0.000 0.318 130 I C 0.575 176.638 176.117 -0.089 0.000 1.016 130 I CA -0.491 60.752 61.300 -0.094 0.000 1.130 130 I CB 1.301 39.087 38.000 -0.355 0.000 1.397 130 I HN 0.379 nan 8.210 nan 0.000 0.570 131 T N 0.351 114.851 114.554 -0.090 0.000 2.924 131 T HA 0.769 5.118 4.350 -0.002 0.000 0.291 131 T C -0.940 173.710 174.700 -0.083 0.000 1.045 131 T CA -0.599 61.440 62.100 -0.102 0.000 1.015 131 T CB 1.413 70.219 68.868 -0.103 0.000 1.103 131 T HN 0.878 nan 8.240 nan 0.000 0.496 132 Y N -0.612 119.568 120.300 -0.199 0.000 2.524 132 Y HA 0.838 5.387 4.550 -0.002 0.000 0.347 132 Y C -0.615 175.126 175.900 -0.266 0.000 1.005 132 Y CA -1.423 56.516 58.100 -0.268 0.000 1.025 132 Y CB 1.751 39.992 38.460 -0.365 0.000 1.275 132 Y HN 1.026 nan 8.280 nan 0.000 0.460 133 R N 3.249 123.650 120.500 -0.165 0.000 2.621 133 R HA 0.578 4.917 4.340 -0.002 0.000 0.284 133 R C -2.124 174.101 176.300 -0.124 0.000 0.998 133 R CA -0.657 55.359 56.100 -0.140 0.000 0.895 133 R CB 1.495 31.789 30.300 -0.010 0.000 1.195 133 R HN 0.746 nan 8.270 nan 0.000 0.450 134 F N 3.697 123.743 119.950 0.160 0.000 2.377 134 F HA 0.450 4.976 4.527 -0.002 0.000 0.328 134 F C -0.028 175.854 175.800 0.137 0.000 1.094 134 F CA -0.448 57.621 58.000 0.116 0.000 1.093 134 F CB 1.083 40.108 39.000 0.041 0.000 1.214 134 F HN 0.389 nan 8.300 nan 0.000 0.518 135 F N 1.221 121.191 119.950 0.033 0.000 2.540 135 F HA 0.634 5.160 4.527 -0.002 0.000 0.317 135 F C -3.090 172.634 175.800 -0.127 0.000 1.104 135 F CA -3.833 53.977 58.000 -0.317 0.000 0.913 135 F CB 0.852 39.410 39.000 -0.735 0.000 1.170 135 F HN 0.082 nan 8.300 nan 0.000 0.450 136 P HA 0.090 nan 4.420 nan 0.000 0.276 136 P C 0.332 177.605 177.300 -0.045 0.000 1.264 136 P CA -0.016 63.054 63.100 -0.049 0.000 0.769 136 P CB 1.607 33.329 31.700 0.037 0.000 0.840 137 V N 1.011 120.858 119.914 -0.111 0.000 3.539 137 V HA 0.216 4.335 4.120 -0.002 0.000 0.262 137 V C 2.126 178.206 176.094 -0.023 0.000 1.381 137 V CA 1.040 63.310 62.300 -0.050 0.000 1.060 137 V CB -0.774 30.992 31.823 -0.094 0.000 0.842 137 V HN 0.320 nan 8.190 nan 0.000 0.445 138 A N 1.714 124.510 122.820 -0.039 0.000 1.903 138 A HA -0.092 4.227 4.320 -0.002 0.000 0.219 138 A C 2.297 179.879 177.584 -0.002 0.000 1.191 138 A CA 2.814 54.839 52.037 -0.020 0.000 0.638 138 A CB -1.092 17.889 19.000 -0.033 0.000 0.823 138 A HN 1.274 nan 8.150 nan 0.000 0.451 139 A N -0.615 122.207 122.820 0.004 0.000 2.239 139 A HA 0.143 4.462 4.320 -0.002 0.000 0.209 139 A C 1.897 179.497 177.584 0.027 0.000 1.171 139 A CA 1.728 53.775 52.037 0.017 0.000 0.768 139 A CB -1.021 17.991 19.000 0.021 0.000 0.790 139 A HN 0.824 nan 8.150 nan 0.000 0.478 140 T N -3.246 111.325 114.554 0.028 0.000 3.144 140 T HA 0.130 4.479 4.350 -0.002 0.000 0.249 140 T C 1.438 176.158 174.700 0.033 0.000 1.089 140 T CA 0.494 62.616 62.100 0.037 0.000 0.989 140 T CB -0.321 68.576 68.868 0.048 0.000 0.992 140 T HN 0.146 nan 8.240 nan 0.000 0.540 141 L N 2.175 123.415 121.223 0.029 0.000 2.013 141 L HA -0.025 4.314 4.340 -0.002 0.000 0.212 141 L C 1.585 178.472 176.870 0.028 0.000 1.073 141 L CA 1.878 56.734 54.840 0.027 0.000 0.753 141 L CB -0.513 41.563 42.059 0.029 0.000 0.890 141 L HN 0.269 nan 8.230 nan 0.000 0.432 142 N N -0.972 117.750 118.700 0.035 0.000 2.220 142 N HA 0.201 4.940 4.740 -0.002 0.000 0.195 142 N C 0.386 175.917 175.510 0.036 0.000 1.123 142 N CA 0.884 53.958 53.050 0.039 0.000 0.874 142 N CB 0.465 38.984 38.487 0.053 0.000 0.995 142 N HN 0.539 nan 8.380 nan 0.000 0.498 143 Q N -0.429 119.392 119.800 0.034 0.000 2.687 143 Q HA 0.598 4.937 4.340 -0.002 0.000 0.295 143 Q C 0.089 176.111 176.000 0.036 0.000 0.920 143 Q CA -0.429 55.394 55.803 0.033 0.000 0.766 143 Q CB 0.732 29.490 28.738 0.033 0.000 1.467 143 Q HN 0.351 nan 8.270 nan 0.000 0.415 144 G N 0.064 108.886 108.800 0.037 0.000 2.760 144 G HA2 0.330 4.288 3.960 -0.002 0.000 0.246 144 G HA3 0.330 4.288 3.960 -0.002 0.000 0.246 144 G C -0.972 173.955 174.900 0.045 0.000 1.359 144 G CA 0.207 45.333 45.100 0.043 0.000 0.861 144 G HN 1.646 nan 8.290 nan 0.000 0.541 145 D N -0.554 119.878 120.400 0.053 0.000 2.736 145 D HA 0.643 5.282 4.640 -0.002 0.000 0.243 145 D C 1.007 177.350 176.300 0.072 0.000 1.304 145 D CA 0.546 54.578 54.000 0.054 0.000 0.934 145 D CB 1.245 42.072 40.800 0.045 0.000 1.382 145 D HN 1.034 nan 8.370 nan 0.000 0.571 146 A N 3.409 126.278 122.820 0.081 0.000 1.933 146 A HA 0.029 4.348 4.320 -0.002 0.000 0.218 146 A C 2.037 179.693 177.584 0.120 0.000 1.175 146 A CA 1.965 54.075 52.037 0.122 0.000 0.628 146 A CB -0.378 18.694 19.000 0.121 0.000 0.814 146 A HN 0.633 nan 8.150 nan 0.000 0.444 147 A N -0.097 122.765 122.820 0.071 0.000 1.898 147 A HA 0.178 4.497 4.320 -0.002 0.000 0.216 147 A C 2.504 180.100 177.584 0.019 0.000 1.181 147 A CA 1.986 54.043 52.037 0.033 0.000 0.620 147 A CB -1.001 18.011 19.000 0.020 0.000 0.819 147 A HN 1.041 nan 8.150 nan 0.000 0.442 148 A N -0.533 122.310 122.820 0.039 0.000 1.902 148 A HA -0.012 4.307 4.320 -0.002 0.000 0.217 148 A C 2.224 179.847 177.584 0.064 0.000 1.181 148 A CA 1.786 53.847 52.037 0.041 0.000 0.623 148 A CB -0.947 18.081 19.000 0.046 0.000 0.818 148 A HN 0.385 nan 8.150 nan 0.000 0.443 149 V N -0.170 119.803 119.914 0.099 0.000 2.332 149 V HA -0.246 3.873 4.120 -0.002 0.000 0.248 149 V C 2.507 178.667 176.094 0.109 0.000 1.055 149 V CA 2.016 64.416 62.300 0.166 0.000 1.038 149 V CB -0.802 31.141 31.823 0.200 0.000 0.651 149 V HN 0.628 nan 8.190 nan 0.000 0.450 150 L N 1.101 122.268 121.223 -0.094 0.000 2.046 150 L HA -0.080 4.259 4.340 -0.002 0.000 0.208 150 L C 2.458 179.212 176.870 -0.193 0.000 1.077 150 L CA 2.377 56.952 54.840 -0.442 0.000 0.747 150 L CB -1.095 40.667 42.059 -0.495 0.000 0.896 150 L HN 0.214 nan 8.230 nan 0.000 0.432 151 A N -0.572 122.200 122.820 -0.080 0.000 1.948 151 A HA -0.318 4.001 4.320 -0.002 0.000 0.220 151 A C 2.266 179.842 177.584 -0.014 0.000 1.177 151 A CA 2.092 54.102 52.037 -0.044 0.000 0.636 151 A CB -1.123 17.874 19.000 -0.006 0.000 0.815 151 A HN 0.724 nan 8.150 nan 0.000 0.449 152 N N -2.026 116.701 118.700 0.044 0.000 2.521 152 N HA -0.097 4.642 4.740 -0.002 0.000 0.188 152 N C 0.746 176.174 175.510 -0.138 0.000 1.146 152 N CA 0.469 53.514 53.050 -0.008 0.000 0.893 152 N CB 0.026 38.521 38.487 0.012 0.000 0.975 152 N HN 0.676 nan 8.380 nan 0.000 0.451 153 H N -1.119 117.884 119.070 -0.111 0.000 3.058 153 H HA 0.243 4.798 4.556 -0.002 0.000 0.258 153 H C -0.438 174.794 175.328 -0.161 0.000 1.015 153 H CA -0.426 55.552 56.048 -0.115 0.000 1.210 153 H CB 0.415 30.096 29.762 -0.134 0.000 1.481 153 H HN 0.028 nan 8.280 nan 0.000 0.492 154 L N 1.380 122.527 121.223 -0.127 0.000 2.490 154 L HA 0.310 4.649 4.340 -0.002 0.000 0.274 154 L C 1.185 177.981 176.870 -0.124 0.000 1.201 154 L CA 0.641 55.316 54.840 -0.276 0.000 0.869 154 L CB 0.287 41.998 42.059 -0.578 0.000 1.123 154 L HN 0.362 nan 8.230 nan 0.000 0.484 155 G N 3.266 112.025 108.800 -0.070 0.000 3.105 155 G HA2 0.589 4.548 3.960 -0.002 0.000 0.277 155 G HA3 0.589 4.548 3.960 -0.002 0.000 0.277 155 G C -2.295 172.722 174.900 0.195 0.000 1.375 155 G CA -0.593 44.552 45.100 0.075 0.000 0.962 155 G HN 0.446 nan 8.290 nan 0.000 0.541 156 P HA 0.110 nan 4.420 nan 0.000 0.219 156 P C 1.430 178.823 177.300 0.155 0.000 1.150 156 P CA 2.137 65.314 63.100 0.129 0.000 0.814 156 P CB 0.255 31.992 31.700 0.061 0.000 0.787 157 K N -0.870 119.627 120.400 0.161 0.000 2.397 157 K HA 0.212 4.531 4.320 -0.002 0.000 0.202 157 K C 0.703 177.456 176.600 0.254 0.000 1.022 157 K CA 0.264 56.691 56.287 0.235 0.000 1.141 157 K CB -1.285 31.321 32.500 0.178 0.000 0.857 157 K HN 0.079 nan 8.250 nan 0.000 0.514 158 T N 1.059 115.727 114.554 0.189 0.000 2.799 158 T HA 0.169 4.518 4.350 -0.002 0.000 0.296 158 T C 0.992 175.777 174.700 0.142 0.000 0.947 158 T CA 0.006 62.167 62.100 0.102 0.000 1.141 158 T CB 1.120 69.972 68.868 -0.026 0.000 0.891 158 T HN 0.517 nan 8.240 nan 0.000 0.533 159 R N 2.341 122.875 120.500 0.056 0.000 2.225 159 R HA 0.408 4.747 4.340 -0.002 0.000 0.194 159 R C -0.123 176.154 176.300 -0.038 0.000 0.949 159 R CA 0.006 56.055 56.100 -0.084 0.000 1.088 159 R CB 0.339 30.410 30.300 -0.382 0.000 1.106 159 R HN 0.463 nan 8.270 nan 0.000 0.566 160 L N 0.682 121.931 121.223 0.044 0.000 2.422 160 L HA 0.522 4.861 4.340 -0.002 0.000 0.264 160 L C -1.681 175.205 176.870 0.026 0.000 0.984 160 L CA -0.849 54.023 54.840 0.052 0.000 0.819 160 L CB 2.541 44.693 42.059 0.155 0.000 1.330 160 L HN -0.241 nan 8.230 nan 0.000 0.410 161 V N 5.352 125.277 119.914 0.018 0.000 2.487 161 V HA 0.539 4.658 4.120 -0.002 0.000 0.298 161 V C -0.272 175.850 176.094 0.046 0.000 1.028 161 V CA -0.424 61.894 62.300 0.030 0.000 0.860 161 V CB 1.736 33.557 31.823 -0.004 0.000 0.991 161 V HN 0.573 nan 8.190 nan 0.000 0.427 162 I N 6.568 127.173 120.570 0.059 0.000 2.378 162 I HA 0.658 4.827 4.170 -0.002 0.000 0.291 162 I C -0.799 175.339 176.117 0.035 0.000 0.992 162 I CA -0.653 60.652 61.300 0.010 0.000 1.154 162 I CB 1.616 39.586 38.000 -0.050 0.000 1.315 162 I HN 0.543 nan 8.210 nan 0.000 0.448 163 L N 2.732 123.954 121.223 -0.001 0.000 2.465 163 L HA 0.646 4.984 4.340 -0.002 0.000 0.257 163 L C -0.745 176.098 176.870 -0.045 0.000 0.988 163 L CA -0.473 54.364 54.840 -0.005 0.000 0.827 163 L CB 2.014 44.109 42.059 0.059 0.000 1.397 163 L HN 0.275 nan 8.230 nan 0.000 0.410 164 S N -0.198 115.489 115.700 -0.020 0.000 2.475 164 S HA 0.282 4.751 4.470 -0.002 0.000 0.281 164 S C 0.738 175.381 174.600 0.072 0.000 1.198 164 S CA -0.133 58.066 58.200 -0.001 0.000 1.063 164 S CB 0.368 63.586 63.200 0.031 0.000 0.972 164 S HN 0.926 nan 8.310 nan 0.000 0.486 165 H N 2.743 121.774 119.070 -0.064 0.000 2.353 165 H HA 0.145 4.700 4.556 -0.002 0.000 0.300 165 H C 0.313 175.652 175.328 0.019 0.000 1.090 165 H CA 0.942 56.987 56.048 -0.006 0.000 1.327 165 H CB 0.207 29.996 29.762 0.045 0.000 1.383 165 H HN 0.335 nan 8.280 nan 0.000 0.508 166 L N 2.035 123.328 121.223 0.117 0.000 2.349 166 L HA 0.285 4.624 4.340 -0.002 0.000 0.278 166 L C -1.048 175.890 176.870 0.113 0.000 0.996 166 L CA -0.710 54.157 54.840 0.044 0.000 0.825 166 L CB 1.663 43.683 42.059 -0.065 0.000 1.243 166 L HN 0.188 nan 8.230 nan 0.000 0.412 167 L N 4.963 126.261 121.223 0.125 0.000 2.410 167 L HA -0.005 4.334 4.340 -0.002 0.000 0.273 167 L C 1.032 178.071 176.870 0.282 0.000 1.144 167 L CA -0.191 54.767 54.840 0.197 0.000 0.863 167 L CB 0.487 42.629 42.059 0.138 0.000 1.140 167 L HN 0.819 nan 8.230 nan 0.000 0.463 168 W N 4.349 125.688 121.300 0.064 0.000 2.525 168 W HA -0.135 4.524 4.660 -0.002 0.000 0.259 168 W C 1.161 177.713 176.519 0.055 0.000 1.253 168 W CA 1.071 58.470 57.345 0.090 0.000 1.262 168 W CB -1.085 28.454 29.460 0.131 0.000 1.122 168 W HN 0.836 nan 8.180 nan 0.000 0.607 169 N N 0.598 119.181 118.700 -0.195 0.000 2.436 169 N HA -0.074 4.665 4.740 -0.002 0.000 0.178 169 N C 1.638 177.037 175.510 -0.185 0.000 1.026 169 N CA 1.471 54.264 53.050 -0.428 0.000 0.880 169 N CB -0.811 37.395 38.487 -0.468 0.000 1.061 169 N HN 0.001 nan 8.380 nan 0.000 0.434 170 T N -4.605 109.913 114.554 -0.060 0.000 3.014 170 T HA 0.397 4.746 4.350 -0.002 0.000 0.250 170 T C 1.566 176.272 174.700 0.010 0.000 1.060 170 T CA 0.431 62.515 62.100 -0.028 0.000 1.040 170 T CB 0.346 69.211 68.868 -0.006 0.000 0.971 170 T HN 0.449 nan 8.240 nan 0.000 0.497 171 G N 1.254 110.075 108.800 0.034 0.000 2.157 171 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.248 171 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.248 171 G C -0.123 174.791 174.900 0.024 0.000 0.979 171 G CA 0.225 45.351 45.100 0.042 0.000 0.650 171 G HN 0.907 nan 8.290 nan 0.000 0.529 172 Q N 0.279 120.098 119.800 0.031 0.000 2.332 172 Q HA 0.481 4.820 4.340 -0.002 0.000 0.263 172 Q C -0.023 176.000 176.000 0.038 0.000 0.979 172 Q CA -0.316 55.504 55.803 0.027 0.000 0.885 172 Q CB 0.949 29.708 28.738 0.034 0.000 1.218 172 Q HN 0.227 nan 8.270 nan 0.000 0.405 173 V N 6.433 126.365 119.914 0.031 0.000 2.348 173 V HA 0.207 4.326 4.120 -0.002 0.000 0.270 173 V C 0.210 176.367 176.094 0.104 0.000 1.037 173 V CA -0.435 61.896 62.300 0.051 0.000 0.872 173 V CB 0.768 32.594 31.823 0.005 0.000 1.002 173 V HN 0.763 nan 8.190 nan 0.000 0.464 174 L N 7.754 129.072 121.223 0.158 0.000 2.439 174 L HA 0.285 4.624 4.340 -0.002 0.000 0.269 174 L C -1.630 175.313 176.870 0.122 0.000 1.179 174 L CA -1.414 53.501 54.840 0.124 0.000 0.828 174 L CB 0.690 42.812 42.059 0.106 0.000 1.106 174 L HN 0.445 nan 8.230 nan 0.000 0.467 175 P HA -0.004 nan 4.420 nan 0.000 0.256 175 P C 0.526 177.836 177.300 0.016 0.000 1.688 175 P CA -0.243 62.889 63.100 0.053 0.000 1.162 175 P CB 0.782 32.508 31.700 0.043 0.000 1.870 176 L N 4.212 125.421 121.223 -0.024 0.000 2.017 176 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 176 L C 2.457 179.285 176.870 -0.070 0.000 1.073 176 L CA 2.284 57.052 54.840 -0.120 0.000 0.745 176 L CB -1.391 40.446 42.059 -0.369 0.000 0.894 176 L HN 0.273 nan 8.230 nan 0.000 0.432 177 A N -0.860 121.938 122.820 -0.037 0.000 1.908 177 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 177 A C 2.116 179.689 177.584 -0.019 0.000 1.181 177 A CA 1.879 53.902 52.037 -0.024 0.000 0.627 177 A CB -0.635 18.362 19.000 -0.005 0.000 0.818 177 A HN 0.532 nan 8.150 nan 0.000 0.445 178 E N -0.092 120.104 120.200 -0.008 0.000 2.072 178 E HA -0.095 4.254 4.350 -0.002 0.000 0.191 178 E C 1.786 178.380 176.600 -0.010 0.000 0.985 178 E CA 1.115 57.513 56.400 -0.003 0.000 0.801 178 E CB -0.340 29.365 29.700 0.008 0.000 0.750 178 E HN 0.690 nan 8.360 nan 0.000 0.452 179 I N 0.128 120.690 120.570 -0.013 0.000 2.226 179 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 179 I C 2.017 178.112 176.117 -0.037 0.000 1.100 179 I CA 0.760 62.047 61.300 -0.021 0.000 1.374 179 I CB -0.145 37.850 38.000 -0.009 0.000 1.057 179 I HN 0.185 nan 8.210 nan 0.000 0.413 180 M N 0.203 119.777 119.600 -0.043 0.000 2.086 180 M HA -0.184 4.295 4.480 -0.002 0.000 0.261 180 M C 2.649 178.926 176.300 -0.038 0.000 1.067 180 M CA 2.048 57.318 55.300 -0.050 0.000 1.116 180 M CB -1.471 31.093 32.600 -0.060 0.000 1.348 180 M HN 0.306 nan 8.290 nan 0.000 0.407 181 A N -0.061 122.743 122.820 -0.028 0.000 1.883 181 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 181 A C 2.495 180.073 177.584 -0.010 0.000 1.186 181 A CA 2.021 54.047 52.037 -0.018 0.000 0.624 181 A CB -1.117 17.876 19.000 -0.011 0.000 0.822 181 A HN 0.294 nan 8.150 nan 0.000 0.444 182 V N -0.882 119.024 119.914 -0.014 0.000 2.287 182 V HA -0.353 3.765 4.120 -0.002 0.000 0.248 182 V C 2.694 178.786 176.094 -0.004 0.000 1.053 182 V CA 2.257 64.551 62.300 -0.011 0.000 1.027 182 V CB -0.931 30.873 31.823 -0.032 0.000 0.646 182 V HN 0.736 nan 8.190 nan 0.000 0.447 183 C N -0.715 118.569 119.300 -0.026 0.000 2.440 183 C HA -0.108 4.351 4.460 -0.002 0.000 0.278 183 C C 2.837 177.842 174.990 0.026 0.000 1.295 183 C CA 0.834 59.840 59.018 -0.019 0.000 1.738 183 C CB -1.163 26.550 27.740 -0.045 0.000 1.987 183 C HN 0.495 nan 8.230 nan 0.000 0.492 184 R N 0.152 120.654 120.500 0.003 0.000 2.148 184 R HA -0.050 4.289 4.340 -0.002 0.000 0.223 184 R C 2.392 178.703 176.300 0.019 0.000 1.088 184 R CA 0.782 56.884 56.100 0.002 0.000 0.985 184 R CB -0.249 30.037 30.300 -0.024 0.000 0.880 184 R HN 0.502 nan 8.270 nan 0.000 0.451 185 R N -0.002 120.516 120.500 0.031 0.000 2.200 185 R HA -0.042 4.297 4.340 -0.002 0.000 0.208 185 R C 0.434 176.764 176.300 0.049 0.000 1.033 185 R CA 0.271 56.387 56.100 0.028 0.000 1.000 185 R CB 0.013 30.327 30.300 0.024 0.000 0.906 185 R HN 0.245 nan 8.270 nan 0.000 0.462 186 H N 1.100 120.158 119.070 -0.020 0.000 2.928 186 H HA -0.002 4.553 4.556 -0.002 0.000 0.338 186 H C -0.959 174.363 175.328 -0.010 0.000 1.047 186 H CA 0.547 56.586 56.048 -0.016 0.000 1.435 186 H CB 0.814 30.567 29.762 -0.016 0.000 1.428 186 H HN 0.091 nan 8.280 nan 0.000 0.590 187 Q N 3.125 122.559 119.800 -0.610 0.000 2.341 187 Q HA 0.453 4.792 4.340 -0.002 0.000 0.268 187 Q C -0.391 175.280 176.000 -0.548 0.000 1.013 187 Q CA -0.346 55.210 55.803 -0.412 0.000 0.798 187 Q CB 2.028 30.631 28.738 -0.225 0.000 1.253 187 Q HN 0.908 nan 8.270 nan 0.000 0.457 188 G N 1.179 109.811 108.800 -0.279 0.000 2.815 188 G HA2 0.150 4.109 3.960 -0.002 0.000 0.305 188 G HA3 0.150 4.109 3.960 -0.002 0.000 0.305 188 G C -0.049 174.807 174.900 -0.073 0.000 1.277 188 G CA -0.646 44.385 45.100 -0.115 0.000 0.795 188 G HN 0.461 nan 8.290 nan 0.000 0.528 189 N N -0.929 117.722 118.700 -0.081 0.000 2.381 189 N HA 0.055 4.794 4.740 -0.002 0.000 0.182 189 N C -0.414 174.813 175.510 -0.470 0.000 1.025 189 N CA 1.011 53.869 53.050 -0.320 0.000 0.888 189 N CB -0.190 38.025 38.487 -0.453 0.000 0.965 189 N HN 0.453 nan 8.380 nan 0.000 0.438 190 Y N -1.015 119.312 120.300 0.045 0.000 2.581 190 Y HA 0.454 5.003 4.550 -0.002 0.000 0.345 190 Y C -2.335 173.587 175.900 0.035 0.000 1.036 190 Y CA -2.502 55.618 58.100 0.033 0.000 1.042 190 Y CB 1.381 39.860 38.460 0.033 0.000 1.289 190 Y HN -0.247 nan 8.280 nan 0.000 0.471 191 P HA 0.171 nan 4.420 nan 0.000 0.281 191 P C -0.920 176.441 177.300 0.101 0.000 1.286 191 P CA -0.215 62.947 63.100 0.102 0.000 0.772 191 P CB 0.577 32.308 31.700 0.051 0.000 0.862 192 V N 5.816 125.794 119.914 0.107 0.000 2.485 192 V HA 0.061 4.180 4.120 -0.002 0.000 0.287 192 V C 1.078 177.178 176.094 0.009 0.000 1.022 192 V CA 0.204 62.540 62.300 0.061 0.000 1.067 192 V CB -0.321 31.527 31.823 0.042 0.000 0.967 192 V HN 0.455 nan 8.190 nan 0.000 0.479 193 R N 3.388 123.891 120.500 0.004 0.000 2.643 193 R HA 0.725 5.064 4.340 -0.002 0.000 0.272 193 R C -1.093 175.230 176.300 0.038 0.000 0.995 193 R CA -0.691 55.417 56.100 0.013 0.000 1.032 193 R CB 2.115 32.470 30.300 0.092 0.000 1.126 193 R HN 0.465 nan 8.270 nan 0.000 0.505 194 V N 3.175 123.110 119.914 0.036 0.000 2.483 194 V HA 0.268 4.387 4.120 -0.002 0.000 0.297 194 V C -0.726 175.439 176.094 0.119 0.000 1.027 194 V CA -0.928 61.397 62.300 0.041 0.000 0.855 194 V CB 1.746 33.555 31.823 -0.023 0.000 0.995 194 V HN 0.463 nan 8.190 nan 0.000 0.424 195 L N 7.066 128.351 121.223 0.103 0.000 2.265 195 L HA 0.648 4.987 4.340 -0.002 0.000 0.289 195 L C -0.392 176.450 176.870 -0.048 0.000 1.033 195 L CA 0.123 55.011 54.840 0.079 0.000 0.814 195 L CB 1.491 43.536 42.059 -0.022 0.000 1.203 195 L HN 0.447 nan 8.230 nan 0.000 0.423 196 V N 4.557 124.392 119.914 -0.130 0.000 2.383 196 V HA 0.284 4.403 4.120 -0.002 0.000 0.275 196 V C -0.225 175.644 176.094 -0.376 0.000 1.036 196 V CA -0.661 61.445 62.300 -0.323 0.000 0.889 196 V CB 1.287 32.730 31.823 -0.633 0.000 0.985 196 V HN 0.731 nan 8.190 nan 0.000 0.459 197 D N 4.380 124.627 120.400 -0.254 0.000 2.393 197 D HA 0.242 4.881 4.640 -0.002 0.000 0.232 197 D C 0.847 177.040 176.300 -0.178 0.000 1.192 197 D CA -0.192 53.698 54.000 -0.184 0.000 0.882 197 D CB 1.441 42.160 40.800 -0.135 0.000 1.038 197 D HN 0.654 nan 8.370 nan 0.000 0.499 198 G N 2.754 111.458 108.800 -0.159 0.000 3.678 198 G HA2 0.327 4.286 3.960 -0.002 0.000 0.287 198 G HA3 0.327 4.286 3.960 -0.002 0.000 0.287 198 G C 1.181 176.211 174.900 0.217 0.000 1.280 198 G CA 0.232 45.366 45.100 0.056 0.000 1.118 198 G HN 0.547 nan 8.290 nan 0.000 0.563 199 A N 0.226 123.123 122.820 0.128 0.000 1.940 199 A HA -0.096 4.223 4.320 -0.002 0.000 0.219 199 A C 2.342 180.066 177.584 0.234 0.000 1.176 199 A CA 1.361 53.491 52.037 0.155 0.000 0.631 199 A CB -0.005 19.025 19.000 0.050 0.000 0.814 199 A HN 0.374 nan 8.150 nan 0.000 0.446 200 Q N -0.512 119.412 119.800 0.205 0.000 2.324 200 Q HA -0.018 4.321 4.340 -0.002 0.000 0.207 200 Q C 2.463 178.391 176.000 -0.119 0.000 0.928 200 Q CA 1.435 57.370 55.803 0.220 0.000 0.890 200 Q CB -0.510 28.353 28.738 0.208 0.000 1.001 200 Q HN 0.796 nan 8.270 nan 0.000 0.517 201 S N 1.296 116.962 115.700 -0.057 0.000 2.355 201 S HA 0.058 4.527 4.470 -0.002 0.000 0.222 201 S C 1.244 175.764 174.600 -0.133 0.000 1.031 201 S CA 0.527 58.631 58.200 -0.159 0.000 0.993 201 S CB -0.450 62.720 63.200 -0.050 0.000 0.859 201 S HN 0.295 nan 8.310 nan 0.000 0.453 202 A N 1.123 123.986 122.820 0.072 0.000 2.492 202 A HA 0.531 4.850 4.320 -0.002 0.000 0.254 202 A C 1.467 178.696 177.584 -0.592 0.000 1.091 202 A CA 0.144 52.178 52.037 -0.006 0.000 0.768 202 A CB -0.969 18.269 19.000 0.397 0.000 1.028 202 A HN 1.636 nan 8.150 nan 0.000 0.498 203 G N 1.234 109.540 108.800 -0.824 0.000 2.195 203 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.246 203 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.246 203 G C 0.996 175.659 174.900 -0.395 0.000 0.984 203 G CA 1.185 45.693 45.100 -0.987 0.000 0.633 203 G HN 2.037 nan 8.290 nan 0.000 0.525 204 S N -1.068 114.361 115.700 -0.453 0.000 3.039 204 S HA 0.526 4.995 4.470 -0.002 0.000 0.251 204 S C 0.923 175.344 174.600 -0.299 0.000 1.064 204 S CA 0.213 58.113 58.200 -0.500 0.000 0.822 204 S CB 0.262 62.755 63.200 -1.178 0.000 0.802 204 S HN 0.494 nan 8.310 nan 0.000 0.519 205 L N 3.696 124.694 121.223 -0.374 0.000 2.395 205 L HA 0.486 4.825 4.340 -0.002 0.000 0.269 205 L C -2.497 174.157 176.870 -0.361 0.000 1.133 205 L CA -2.207 52.355 54.840 -0.462 0.000 0.812 205 L CB 0.369 42.129 42.059 -0.498 0.000 1.125 205 L HN 0.176 nan 8.230 nan 0.000 0.452 206 P HA 0.293 nan 4.420 nan 0.000 0.282 206 P C -1.128 176.035 177.300 -0.229 0.000 1.262 206 P CA -0.106 62.835 63.100 -0.264 0.000 0.773 206 P CB 0.954 32.512 31.700 -0.236 0.000 0.879 207 L N 3.440 124.537 121.223 -0.210 0.000 2.356 207 L HA 0.488 4.827 4.340 -0.002 0.000 0.277 207 L C -0.029 176.632 176.870 -0.348 0.000 0.996 207 L CA -0.403 54.296 54.840 -0.234 0.000 0.822 207 L CB 2.156 44.058 42.059 -0.261 0.000 1.256 207 L HN 0.281 nan 8.230 nan 0.000 0.413 208 D N 2.811 123.051 120.400 -0.267 0.000 2.473 208 D HA 0.238 4.877 4.640 -0.002 0.000 0.253 208 D C 0.074 176.331 176.300 -0.072 0.000 1.233 208 D CA -0.360 53.506 54.000 -0.224 0.000 0.908 208 D CB 0.907 41.640 40.800 -0.112 0.000 1.170 208 D HN 0.342 nan 8.370 nan 0.000 0.558 209 F N 1.695 121.531 119.950 -0.190 0.000 2.816 209 F HA -0.024 4.501 4.527 -0.002 0.000 0.302 209 F C 2.194 177.927 175.800 -0.111 0.000 1.178 209 F CA -0.061 57.779 58.000 -0.266 0.000 1.421 209 F CB 0.352 38.959 39.000 -0.656 0.000 1.114 209 F HN 0.291 nan 8.300 nan 0.000 0.573 210 S N -0.121 115.634 115.700 0.092 0.000 2.497 210 S HA 0.096 4.565 4.470 -0.002 0.000 0.218 210 S C 2.037 176.673 174.600 0.060 0.000 1.023 210 S CA 0.382 58.629 58.200 0.079 0.000 0.913 210 S CB -0.055 63.170 63.200 0.042 0.000 0.800 210 S HN 0.319 nan 8.310 nan 0.000 0.505 211 R N 0.642 121.169 120.500 0.044 0.000 2.123 211 R HA 0.580 4.919 4.340 -0.002 0.000 0.209 211 R C 0.857 177.180 176.300 0.039 0.000 1.078 211 R CA 0.851 56.968 56.100 0.029 0.000 1.028 211 R CB -1.135 29.168 30.300 0.006 0.000 0.939 211 R HN 0.476 nan 8.270 nan 0.000 0.463 212 L N 2.314 123.576 121.223 0.066 0.000 2.257 212 L HA 0.558 4.897 4.340 -0.002 0.000 0.290 212 L C 0.115 177.016 176.870 0.052 0.000 1.044 212 L CA -0.688 54.191 54.840 0.066 0.000 0.810 212 L CB 0.998 43.127 42.059 0.117 0.000 1.193 212 L HN 0.499 nan 8.230 nan 0.000 0.425 213 E N 4.644 124.849 120.200 0.009 0.000 2.257 213 E HA 0.540 4.889 4.350 -0.002 0.000 0.278 213 E C -0.997 175.555 176.600 -0.080 0.000 1.049 213 E CA -0.181 56.209 56.400 -0.017 0.000 0.876 213 E CB 0.984 30.660 29.700 -0.041 0.000 1.035 213 E HN 0.561 nan 8.360 nan 0.000 0.419 214 V N 3.113 122.967 119.914 -0.101 0.000 2.876 214 V HA 0.298 4.417 4.120 -0.002 0.000 0.312 214 V C -0.077 175.958 176.094 -0.098 0.000 1.085 214 V CA -0.698 61.501 62.300 -0.170 0.000 0.945 214 V CB 2.260 33.786 31.823 -0.496 0.000 1.017 214 V HN 0.918 nan 8.190 nan 0.000 0.428 215 D N 1.386 121.668 120.400 -0.197 0.000 2.394 215 D HA 0.117 4.756 4.640 -0.002 0.000 0.237 215 D C -0.548 175.421 176.300 -0.551 0.000 1.028 215 D CA 1.676 55.401 54.000 -0.458 0.000 0.937 215 D CB 0.241 40.664 40.800 -0.628 0.000 1.072 215 D HN 0.545 nan 8.370 nan 0.000 0.457 216 Y N -1.097 119.207 120.300 0.006 0.000 2.373 216 Y HA 0.432 4.981 4.550 -0.002 0.000 0.336 216 Y C -1.121 174.826 175.900 0.079 0.000 0.979 216 Y CA -1.071 57.035 58.100 0.011 0.000 1.080 216 Y CB 1.607 40.017 38.460 -0.082 0.000 1.190 216 Y HN -0.134 nan 8.280 nan 0.000 0.446 217 Y N 2.214 122.616 120.300 0.169 0.000 2.333 217 Y HA 0.736 5.285 4.550 -0.002 0.000 0.324 217 Y C -0.597 175.449 175.900 0.243 0.000 1.033 217 Y CA -0.928 57.242 58.100 0.115 0.000 1.224 217 Y CB 0.968 39.357 38.460 -0.118 0.000 1.120 217 Y HN 0.809 nan 8.280 nan 0.000 0.457 218 A N 5.913 128.846 122.820 0.189 0.000 2.310 218 A HA 0.780 5.099 4.320 -0.002 0.000 0.299 218 A C -1.226 176.509 177.584 0.252 0.000 1.147 218 A CA -0.186 51.905 52.037 0.089 0.000 0.818 218 A CB 0.110 19.078 19.000 -0.055 0.000 1.096 218 A HN 0.740 nan 8.150 nan 0.000 0.495 219 F N -0.774 119.307 119.950 0.218 0.000 2.745 219 F HA 0.848 5.374 4.527 -0.002 0.000 0.316 219 F C -0.457 175.511 175.800 0.280 0.000 1.155 219 F CA -0.646 57.529 58.000 0.293 0.000 0.937 219 F CB 1.297 40.590 39.000 0.488 0.000 1.361 219 F HN 0.565 nan 8.300 nan 0.000 0.472 220 T N -1.211 113.661 114.554 0.530 0.000 2.901 220 T HA 0.576 4.925 4.350 -0.002 0.000 0.293 220 T C 0.409 175.501 174.700 0.654 0.000 1.084 220 T CA -0.112 62.257 62.100 0.448 0.000 1.008 220 T CB 1.541 70.633 68.868 0.373 0.000 1.170 220 T HN 1.122 nan 8.240 nan 0.000 0.509 221 G N 0.534 109.668 108.800 0.557 0.000 2.986 221 G HA2 0.049 4.008 3.960 -0.002 0.000 0.213 221 G HA3 0.049 4.008 3.960 -0.002 0.000 0.213 221 G C 1.072 176.277 174.900 0.508 0.000 1.156 221 G CA 0.204 45.658 45.100 0.590 0.000 0.763 221 G HN 0.899 nan 8.290 nan 0.000 0.547 222 H N -0.245 119.017 119.070 0.321 0.000 2.539 222 H HA 0.335 4.890 4.556 -0.002 0.000 0.267 222 H C 1.108 176.569 175.328 0.221 0.000 0.982 222 H CA 0.276 56.473 56.048 0.249 0.000 1.146 222 H CB 0.308 30.177 29.762 0.179 0.000 1.382 222 H HN 0.224 nan 8.280 nan 0.000 0.577 223 K N 0.175 120.503 120.400 -0.119 0.000 3.946 223 K HA 0.106 4.425 4.320 -0.002 0.000 0.173 223 K C 1.431 178.004 176.600 -0.045 0.000 1.146 223 K CA 0.055 56.239 56.287 -0.171 0.000 1.694 223 K CB -0.122 32.250 32.500 -0.213 0.000 2.333 223 K HN 0.105 nan 8.250 nan 0.000 0.498 224 W N 0.813 122.107 121.300 -0.009 0.000 2.421 224 W HA -0.031 4.628 4.660 -0.002 0.000 0.270 224 W C 1.777 178.320 176.519 0.041 0.000 1.233 224 W CA 0.731 58.030 57.345 -0.076 0.000 1.226 224 W CB -0.324 28.932 29.460 -0.340 0.000 1.121 224 W HN 0.201 nan 8.180 nan 0.000 0.579 225 F N 0.024 120.184 119.950 0.350 0.000 2.502 225 F HA 0.118 4.644 4.527 -0.001 0.000 0.298 225 F C 1.999 178.118 175.800 0.531 0.000 1.111 225 F CA 0.749 58.953 58.000 0.340 0.000 1.445 225 F CB -0.391 38.788 39.000 0.298 0.000 1.081 225 F HN -0.084 nan 8.300 nan 0.000 0.558 226 A N 0.715 123.877 122.820 0.571 0.000 2.872 226 A HA -0.139 4.180 4.320 -0.002 0.000 0.273 226 A C 0.869 178.692 177.584 0.399 0.000 1.442 226 A CA 0.402 52.737 52.037 0.496 0.000 0.801 226 A CB -2.174 17.217 19.000 0.650 0.000 1.031 226 A HN 0.505 nan 8.150 nan 0.000 0.582 227 G N -0.701 108.330 108.800 0.385 0.000 2.557 227 G HA2 0.660 4.619 3.960 -0.002 0.000 0.292 227 G HA3 0.660 4.619 3.960 -0.002 0.000 0.292 227 G C -1.978 173.080 174.900 0.264 0.000 1.237 227 G CA -0.873 44.401 45.100 0.290 0.000 0.978 227 G HN 0.408 nan 8.290 nan 0.000 0.498 228 P HA 0.333 nan 4.420 nan 0.000 0.276 228 P C -0.169 177.241 177.300 0.183 0.000 1.244 228 P CA -0.136 63.069 63.100 0.175 0.000 0.801 228 P CB 1.030 32.812 31.700 0.136 0.000 1.006 229 A N 0.950 123.838 122.820 0.114 0.000 2.511 229 A HA 0.425 4.744 4.320 -0.002 0.000 0.242 229 A C 1.354 178.932 177.584 -0.010 0.000 1.069 229 A CA 0.884 52.898 52.037 -0.039 0.000 0.763 229 A CB -1.456 17.489 19.000 -0.092 0.000 1.001 229 A HN 0.886 nan 8.150 nan 0.000 0.498 230 G N 0.366 109.138 108.800 -0.047 0.000 2.192 230 G HA2 0.029 3.988 3.960 -0.002 0.000 0.193 230 G HA3 0.029 3.988 3.960 -0.002 0.000 0.193 230 G C -0.133 174.834 174.900 0.113 0.000 0.999 230 G CA -0.017 45.100 45.100 0.028 0.000 0.659 230 G HN 1.680 nan 8.290 nan 0.000 0.503 231 V N -0.114 119.891 119.914 0.151 0.000 2.686 231 V HA 0.928 5.047 4.120 -0.002 0.000 0.306 231 V C 0.560 176.757 176.094 0.172 0.000 1.065 231 V CA 0.115 62.515 62.300 0.167 0.000 0.894 231 V CB 1.410 33.350 31.823 0.194 0.000 1.004 231 V HN 1.161 nan 8.190 nan 0.000 0.424 232 G N 1.781 110.637 108.800 0.094 0.000 2.846 232 G HA2 0.932 4.891 3.960 -0.002 0.000 0.299 232 G HA3 0.932 4.891 3.960 -0.002 0.000 0.299 232 G C -0.493 174.338 174.900 -0.114 0.000 1.242 232 G CA -0.151 44.999 45.100 0.083 0.000 0.800 232 G HN 1.277 nan 8.290 nan 0.000 0.538 233 G N -1.782 106.671 108.800 -0.578 0.000 2.559 233 G HA2 0.644 4.603 3.960 -0.002 0.000 0.291 233 G HA3 0.644 4.603 3.960 -0.002 0.000 0.291 233 G C -2.373 171.825 174.900 -1.170 0.000 1.424 233 G CA -0.371 44.290 45.100 -0.732 0.000 0.786 233 G HN 1.406 nan 8.290 nan 0.000 0.485 234 L N 0.011 120.979 121.223 -0.426 0.000 2.464 234 L HA 0.773 5.112 4.340 -0.002 0.000 0.266 234 L C -1.629 175.387 176.870 0.244 0.000 0.965 234 L CA -1.005 53.760 54.840 -0.124 0.000 0.833 234 L CB 1.992 43.983 42.059 -0.113 0.000 1.296 234 L HN 0.738 nan 8.230 nan 0.000 0.405 235 Y N 5.710 126.190 120.300 0.301 0.000 2.330 235 Y HA 0.786 5.334 4.550 -0.002 0.000 0.336 235 Y C -1.032 174.961 175.900 0.154 0.000 1.036 235 Y CA -0.622 57.631 58.100 0.255 0.000 1.125 235 Y CB 1.075 39.687 38.460 0.253 0.000 1.194 235 Y HN 0.548 nan 8.280 nan 0.000 0.469 236 I N 6.593 126.759 120.570 -0.673 0.000 2.468 236 I HA 0.166 4.335 4.170 -0.002 0.000 0.285 236 I C -0.741 174.891 176.117 -0.809 0.000 1.039 236 I CA -0.904 60.090 61.300 -0.511 0.000 1.074 236 I CB 1.431 39.388 38.000 -0.072 0.000 1.228 236 I HN 0.729 nan 8.210 nan 0.000 0.436 237 H N 4.308 122.907 119.070 -0.785 0.000 2.972 237 H HA 0.034 4.589 4.556 -0.002 0.000 0.343 237 H C 1.450 176.645 175.328 -0.222 0.000 1.054 237 H CA 1.247 57.059 56.048 -0.393 0.000 1.412 237 H CB 1.395 31.057 29.762 -0.166 0.000 1.385 237 H HN 0.773 nan 8.280 nan 0.000 0.600 238 G N 3.282 111.865 108.800 -0.362 0.000 2.507 238 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.221 238 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.221 238 G C 0.967 175.902 174.900 0.060 0.000 1.119 238 G CA 1.074 46.101 45.100 -0.121 0.000 0.751 238 G HN 0.735 nan 8.290 nan 0.000 0.574 239 D N -0.768 119.801 120.400 0.282 0.000 2.355 239 D HA 0.041 4.680 4.640 -0.002 0.000 0.218 239 D C 1.855 178.185 176.300 0.050 0.000 1.004 239 D CA 0.252 54.340 54.000 0.145 0.000 0.880 239 D CB 0.057 40.931 40.800 0.124 0.000 0.911 239 D HN 0.356 nan 8.370 nan 0.000 0.528 240 C N 0.027 119.343 119.300 0.026 0.000 2.926 240 C HA 0.215 4.674 4.460 -0.002 0.000 0.272 240 C C 2.353 177.387 174.990 0.074 0.000 1.249 240 C CA -0.597 58.412 59.018 -0.015 0.000 1.691 240 C CB -0.627 26.976 27.740 -0.228 0.000 1.983 240 C HN 0.241 nan 8.230 nan 0.000 0.615 241 L N 2.513 123.775 121.223 0.066 0.000 2.079 241 L HA 0.006 4.345 4.340 -0.002 0.000 0.210 241 L C 2.317 179.254 176.870 0.112 0.000 1.081 241 L CA 2.488 57.396 54.840 0.113 0.000 0.752 241 L CB -1.053 41.051 42.059 0.074 0.000 0.896 241 L HN 0.331 nan 8.230 nan 0.000 0.433 242 G N -1.295 107.548 108.800 0.070 0.000 2.498 242 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.219 242 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.219 242 G C 1.283 176.211 174.900 0.047 0.000 1.119 242 G CA 0.724 45.860 45.100 0.059 0.000 0.766 242 G HN 0.613 nan 8.290 nan 0.000 0.552 243 E N -0.310 119.914 120.200 0.039 0.000 2.442 243 E HA 0.080 4.429 4.350 -0.002 0.000 0.195 243 E C 0.062 176.626 176.600 -0.059 0.000 1.030 243 E CA -0.034 56.356 56.400 -0.016 0.000 0.869 243 E CB 0.475 30.162 29.700 -0.022 0.000 0.857 243 E HN 0.296 nan 8.360 nan 0.000 0.505 244 I N 3.131 123.703 120.570 0.003 0.000 2.307 244 I HA 0.151 4.320 4.170 -0.002 0.000 0.287 244 I C -0.119 176.043 176.117 0.075 0.000 1.054 244 I CA -0.631 60.637 61.300 -0.054 0.000 1.218 244 I CB 0.031 37.944 38.000 -0.144 0.000 1.398 244 I HN -0.095 nan 8.210 nan 0.000 0.475 245 N N 7.994 126.704 118.700 0.017 0.000 2.520 245 N HA 0.247 4.986 4.740 -0.002 0.000 0.273 245 N C -2.377 173.166 175.510 0.054 0.000 1.155 245 N CA -1.149 51.927 53.050 0.044 0.000 0.967 245 N CB 0.827 39.354 38.487 0.067 0.000 1.092 245 N HN 0.199 nan 8.380 nan 0.000 0.457 246 P HA 0.083 nan 4.420 nan 0.000 0.266 246 P C 0.177 177.452 177.300 -0.042 0.000 1.195 246 P CA 0.245 63.242 63.100 -0.171 0.000 0.768 246 P CB 0.888 31.930 31.700 -1.095 0.000 0.838 247 T N 0.743 115.330 114.554 0.055 0.000 3.518 247 T HA 0.109 4.458 4.350 -0.002 0.000 0.211 247 T C 0.054 174.875 174.700 0.200 0.000 0.940 247 T CA -0.018 62.155 62.100 0.121 0.000 1.307 247 T CB -0.610 68.321 68.868 0.104 0.000 1.392 247 T HN 0.250 nan 8.240 nan 0.000 0.382 248 Y N 3.213 123.486 120.300 -0.045 0.000 2.537 248 Y HA 0.393 4.942 4.550 -0.002 0.000 0.339 248 Y C 0.311 176.201 175.900 -0.016 0.000 1.066 248 Y CA -0.888 57.185 58.100 -0.044 0.000 1.357 248 Y CB 0.312 38.733 38.460 -0.064 0.000 1.175 248 Y HN 0.101 nan 8.280 nan 0.000 0.525 249 V N 1.068 121.061 119.914 0.131 0.000 3.156 249 V HA 1.073 5.192 4.120 -0.002 0.000 0.310 249 V C -0.217 175.925 176.094 0.080 0.000 1.234 249 V CA -0.355 62.006 62.300 0.101 0.000 1.065 249 V CB 1.664 33.589 31.823 0.170 0.000 1.088 249 V HN 0.773 nan 8.190 nan 0.000 0.451 250 G N -1.015 107.833 108.800 0.079 0.000 2.500 250 G HA2 0.272 4.231 3.960 -0.002 0.000 0.299 250 G HA3 0.272 4.231 3.960 -0.002 0.000 0.299 250 G C -0.221 174.750 174.900 0.119 0.000 1.242 250 G CA 0.049 45.194 45.100 0.074 0.000 0.859 250 G HN 1.387 nan 8.290 nan 0.000 0.481 251 W N 0.166 121.566 121.300 0.167 0.000 2.421 251 W HA 0.015 4.674 4.660 -0.001 0.000 0.270 251 W C 1.245 177.924 176.519 0.266 0.000 1.233 251 W CA 0.699 58.191 57.345 0.244 0.000 1.226 251 W CB -0.280 29.344 29.460 0.273 0.000 1.121 251 W HN 0.365 nan 8.180 nan 0.000 0.579 252 R N 0.780 121.102 120.500 -0.296 0.000 2.299 252 R HA 0.019 4.358 4.340 -0.002 0.000 0.197 252 R C 2.087 178.385 176.300 -0.004 0.000 0.971 252 R CA 0.997 56.970 56.100 -0.212 0.000 1.030 252 R CB 0.003 30.016 30.300 -0.480 0.000 0.932 252 R HN 0.051 nan 8.270 nan 0.000 0.477 253 S N 0.687 116.416 115.700 0.048 0.000 2.501 253 S HA 0.114 4.583 4.470 -0.002 0.000 0.220 253 S C 1.007 175.746 174.600 0.231 0.000 0.997 253 S CA 0.092 58.358 58.200 0.111 0.000 0.919 253 S CB -0.030 63.270 63.200 0.166 0.000 0.778 253 S HN 0.312 nan 8.310 nan 0.000 0.523 254 I N -0.160 120.486 120.570 0.127 0.000 3.023 254 I HA 0.659 4.828 4.170 -0.002 0.000 0.312 254 I C -0.222 175.826 176.117 -0.115 0.000 1.056 254 I CA -1.093 60.186 61.300 -0.036 0.000 1.033 254 I CB 1.788 39.622 38.000 -0.277 0.000 1.233 254 I HN -0.077 nan 8.210 nan 0.000 0.462 255 T N -0.510 113.943 114.554 -0.168 0.000 2.943 255 T HA 0.603 4.952 4.350 -0.002 0.000 0.284 255 T C -0.962 173.618 174.700 -0.201 0.000 1.015 255 T CA -0.423 61.651 62.100 -0.044 0.000 1.042 255 T CB 1.210 70.074 68.868 -0.006 0.000 1.055 255 T HN 0.500 nan 8.240 nan 0.000 0.500 256 Y N -0.573 119.743 120.300 0.026 0.000 2.509 256 Y HA 0.655 5.204 4.550 -0.001 0.000 0.341 256 Y C 0.941 176.845 175.900 0.006 0.000 1.038 256 Y CA -0.779 57.333 58.100 0.020 0.000 1.089 256 Y CB 1.912 40.395 38.460 0.039 0.000 1.241 256 Y HN 1.111 nan 8.280 nan 0.000 0.468 257 G N 0.050 108.940 108.800 0.150 0.000 2.522 257 G HA2 0.435 4.394 3.960 -0.002 0.000 0.304 257 G HA3 0.435 4.394 3.960 -0.002 0.000 0.304 257 G C 0.709 175.661 174.900 0.088 0.000 1.210 257 G CA -0.270 44.879 45.100 0.081 0.000 0.960 257 G HN 0.859 nan 8.290 nan 0.000 0.497 258 A N -0.465 122.386 122.820 0.051 0.000 2.024 258 A HA -0.039 4.280 4.320 -0.002 0.000 0.220 258 A C 1.937 179.543 177.584 0.038 0.000 1.164 258 A CA 1.493 53.553 52.037 0.039 0.000 0.643 258 A CB -0.196 18.819 19.000 0.024 0.000 0.806 258 A HN 0.539 nan 8.150 nan 0.000 0.451 259 K N -1.549 118.878 120.400 0.044 0.000 2.437 259 K HA 0.293 4.612 4.320 -0.002 0.000 0.205 259 K C 0.870 177.507 176.600 0.061 0.000 1.026 259 K CA 0.388 56.699 56.287 0.040 0.000 1.153 259 K CB 0.074 32.592 32.500 0.029 0.000 0.863 259 K HN 0.606 nan 8.250 nan 0.000 0.502 260 G N 2.578 111.438 108.800 0.099 0.000 2.159 260 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.256 260 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.256 260 G C -0.073 174.989 174.900 0.270 0.000 0.977 260 G CA 0.417 45.617 45.100 0.168 0.000 0.652 260 G HN 0.467 nan 8.290 nan 0.000 0.531 261 E N 0.709 121.004 120.200 0.158 0.000 2.349 261 E HA 0.510 4.859 4.350 -0.002 0.000 0.265 261 E C -2.841 173.758 176.600 -0.001 0.000 1.064 261 E CA -2.280 54.168 56.400 0.081 0.000 0.886 261 E CB 1.090 30.806 29.700 0.027 0.000 1.036 261 E HN 0.141 nan 8.360 nan 0.000 0.413 262 P HA 0.079 nan 4.420 nan 0.000 0.271 262 P C 0.114 177.285 177.300 -0.215 0.000 1.220 262 P CA 0.140 63.076 63.100 -0.273 0.000 0.768 262 P CB 0.637 32.185 31.700 -0.253 0.000 0.848 263 T N -0.368 114.046 114.554 -0.234 0.000 3.043 263 T HA 0.555 4.904 4.350 -0.002 0.000 0.272 263 T C 0.586 175.152 174.700 -0.223 0.000 0.990 263 T CA 0.090 62.086 62.100 -0.175 0.000 0.897 263 T CB 0.003 68.817 68.868 -0.091 0.000 1.111 263 T HN 0.556 nan 8.240 nan 0.000 0.529 264 G N -0.178 108.427 108.800 -0.324 0.000 2.317 264 G HA2 0.401 4.360 3.960 -0.002 0.000 0.293 264 G HA3 0.401 4.360 3.960 -0.002 0.000 0.293 264 G C -2.139 172.521 174.900 -0.400 0.000 1.287 264 G CA -1.304 43.565 45.100 -0.386 0.000 0.850 264 G HN 0.255 nan 8.290 nan 0.000 0.515 265 W N 1.022 122.272 121.300 -0.083 0.000 2.376 265 W HA 0.627 5.286 4.660 -0.002 0.000 0.322 265 W C 0.797 177.255 176.519 -0.102 0.000 1.160 265 W CA -0.139 57.140 57.345 -0.110 0.000 1.218 265 W CB 1.726 31.107 29.460 -0.132 0.000 1.205 265 W HN 0.793 nan 8.180 nan 0.000 0.559 266 A N 2.032 124.965 122.820 0.189 0.000 2.429 266 A HA 0.031 4.350 4.320 -0.002 0.000 0.242 266 A C 0.230 177.835 177.584 0.036 0.000 1.088 266 A CA -0.234 51.854 52.037 0.084 0.000 0.784 266 A CB 0.152 19.193 19.000 0.068 0.000 1.038 266 A HN 0.701 nan 8.150 nan 0.000 0.501 267 E N 0.163 120.378 120.200 0.024 0.000 2.398 267 E HA 0.373 4.722 4.350 -0.002 0.000 0.263 267 E C 1.232 177.814 176.600 -0.030 0.000 1.046 267 E CA 0.545 56.948 56.400 0.005 0.000 0.908 267 E CB 0.170 29.881 29.700 0.018 0.000 0.963 267 E HN 1.380 nan 8.360 nan 0.000 0.431 268 G N 3.320 112.098 108.800 -0.037 0.000 2.627 268 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.312 268 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.312 268 G C 0.919 175.758 174.900 -0.101 0.000 1.299 268 G CA 0.287 45.361 45.100 -0.044 0.000 0.989 268 G HN 0.896 nan 8.290 nan 0.000 0.547 269 G N -0.313 108.476 108.800 -0.019 0.000 2.498 269 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.219 269 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.219 269 G C 1.574 176.443 174.900 -0.051 0.000 1.119 269 G CA 1.537 46.658 45.100 0.036 0.000 0.766 269 G HN 0.782 nan 8.290 nan 0.000 0.552 270 K N 0.574 120.928 120.400 -0.077 0.000 2.280 270 K HA -0.102 4.217 4.320 -0.002 0.000 0.202 270 K C 2.508 179.016 176.600 -0.153 0.000 1.047 270 K CA 0.998 57.247 56.287 -0.063 0.000 0.942 270 K CB -0.116 32.376 32.500 -0.013 0.000 0.739 270 K HN 0.458 nan 8.250 nan 0.000 0.457 271 R N 0.373 120.649 120.500 -0.373 0.000 2.241 271 R HA -0.092 4.247 4.340 -0.002 0.000 0.224 271 R C 0.966 176.890 176.300 -0.626 0.000 1.101 271 R CA 1.239 57.011 56.100 -0.546 0.000 0.995 271 R CB -0.337 29.445 30.300 -0.863 0.000 0.870 271 R HN 0.190 nan 8.270 nan 0.000 0.463 272 F N 1.196 121.061 119.950 -0.142 0.000 2.664 272 F HA 0.316 4.842 4.527 -0.001 0.000 0.303 272 F C 0.102 175.853 175.800 -0.082 0.000 1.092 272 F CA -0.726 57.191 58.000 -0.138 0.000 1.305 272 F CB 0.452 39.377 39.000 -0.126 0.000 1.054 272 F HN -0.057 nan 8.300 nan 0.000 0.565 273 E N 0.466 120.690 120.200 0.040 0.000 2.216 273 E HA 0.277 4.626 4.350 -0.002 0.000 0.279 273 E C 0.303 176.874 176.600 -0.048 0.000 0.997 273 E CA -0.396 56.012 56.400 0.012 0.000 0.817 273 E CB 2.637 32.340 29.700 0.004 0.000 1.096 273 E HN -0.045 nan 8.360 nan 0.000 0.393 274 V N 1.553 121.430 119.914 -0.062 0.000 2.465 274 V HA 0.230 4.349 4.120 -0.002 0.000 0.230 274 V C 0.598 176.488 176.094 -0.341 0.000 1.084 274 V CA 1.470 63.702 62.300 -0.113 0.000 1.092 274 V CB -0.198 31.615 31.823 -0.016 0.000 0.730 274 V HN 0.807 nan 8.190 nan 0.000 0.491 275 A N -1.155 121.462 122.820 -0.339 0.000 4.431 275 A HA 0.533 4.852 4.320 -0.002 0.000 0.247 275 A C -0.085 177.387 177.584 -0.186 0.000 0.974 275 A CA 0.044 51.743 52.037 -0.563 0.000 0.633 275 A CB 0.029 18.949 19.000 -0.132 0.000 1.698 275 A HN 0.172 nan 8.150 nan 0.000 0.843 276 T N 1.888 116.573 114.554 0.218 0.000 2.908 276 T HA 0.459 4.808 4.350 -0.002 0.000 0.301 276 T C 0.203 174.830 174.700 -0.122 0.000 1.019 276 T CA 0.877 63.106 62.100 0.215 0.000 1.152 276 T CB -0.016 69.022 68.868 0.284 0.000 0.966 276 T HN 0.597 nan 8.240 nan 0.000 0.540 277 S N 0.942 116.330 115.700 -0.521 0.000 2.709 277 S HA 0.663 5.132 4.470 -0.002 0.000 0.302 277 S C 0.097 174.114 174.600 -0.973 0.000 1.127 277 S CA -0.885 56.974 58.200 -0.567 0.000 0.905 277 S CB 1.571 64.582 63.200 -0.314 0.000 1.151 277 S HN 0.803 nan 8.310 nan 0.000 0.510 278 A N 1.027 123.497 122.820 -0.583 0.000 3.026 278 A HA 0.305 4.624 4.320 -0.002 0.000 0.272 278 A C 0.340 177.566 177.584 -0.598 0.000 1.782 278 A CA -0.049 51.720 52.037 -0.446 0.000 1.451 278 A CB -1.302 17.606 19.000 -0.155 0.000 1.081 278 A HN 0.827 nan 8.150 nan 0.000 0.611 279 Y N 1.098 121.086 120.300 -0.521 0.000 2.165 279 Y HA -0.180 4.369 4.550 -0.001 0.000 0.286 279 Y C -0.343 175.355 175.900 -0.338 0.000 1.155 279 Y CA 1.664 59.407 58.100 -0.595 0.000 1.164 279 Y CB -1.249 37.003 38.460 -0.348 0.000 0.978 279 Y HN 0.457 nan 8.280 nan 0.000 0.513 280 P HA -0.153 nan 4.420 nan 0.000 0.218 280 P C 1.025 178.283 177.300 -0.071 0.000 1.149 280 P CA 1.442 64.394 63.100 -0.246 0.000 0.817 280 P CB 0.027 31.282 31.700 -0.741 0.000 0.785 281 Q N -1.832 117.948 119.800 -0.033 0.000 2.224 281 Q HA -0.116 4.223 4.340 -0.002 0.000 0.203 281 Q C 1.968 178.110 176.000 0.237 0.000 0.970 281 Q CA 1.381 57.244 55.803 0.101 0.000 0.865 281 Q CB -1.004 27.800 28.738 0.110 0.000 0.922 281 Q HN 0.470 nan 8.270 nan 0.000 0.445 282 Y N -0.646 119.678 120.300 0.038 0.000 2.181 282 Y HA -0.222 4.327 4.550 -0.002 0.000 0.288 282 Y C 2.251 178.163 175.900 0.021 0.000 1.146 282 Y CA 0.217 58.347 58.100 0.049 0.000 1.164 282 Y CB -0.093 38.410 38.460 0.073 0.000 0.982 282 Y HN 0.202 nan 8.280 nan 0.000 0.515 283 A N 0.361 123.283 122.820 0.170 0.000 2.019 283 A HA -0.116 4.203 4.320 -0.002 0.000 0.219 283 A C 2.407 180.028 177.584 0.063 0.000 1.164 283 A CA 1.586 53.667 52.037 0.072 0.000 0.644 283 A CB -1.290 17.727 19.000 0.028 0.000 0.805 283 A HN 0.493 nan 8.150 nan 0.000 0.449 284 G N -0.148 108.703 108.800 0.085 0.000 2.404 284 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.215 284 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.215 284 G C 1.460 176.410 174.900 0.084 0.000 1.174 284 G CA 1.113 46.260 45.100 0.078 0.000 0.780 284 G HN 0.468 nan 8.290 nan 0.000 0.537 285 L N 0.527 121.816 121.223 0.111 0.000 2.017 285 L HA 0.106 4.445 4.340 -0.002 0.000 0.208 285 L C 2.573 179.467 176.870 0.039 0.000 1.073 285 L CA 1.299 56.199 54.840 0.100 0.000 0.745 285 L CB -0.606 41.511 42.059 0.097 0.000 0.894 285 L HN 0.202 nan 8.230 nan 0.000 0.432 286 L N -0.719 120.517 121.223 0.022 0.000 1.990 286 L HA -0.273 4.066 4.340 -0.002 0.000 0.213 286 L C 2.523 179.381 176.870 -0.020 0.000 1.072 286 L CA 1.835 56.667 54.840 -0.015 0.000 0.755 286 L CB -0.607 41.446 42.059 -0.010 0.000 0.889 286 L HN 0.449 nan 8.230 nan 0.000 0.432 287 A N -0.601 122.213 122.820 -0.010 0.000 1.933 287 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 287 A C 2.406 179.957 177.584 -0.056 0.000 1.175 287 A CA 1.700 53.718 52.037 -0.032 0.000 0.628 287 A CB -0.694 18.288 19.000 -0.029 0.000 0.814 287 A HN 0.563 nan 8.150 nan 0.000 0.444 288 A N -0.228 122.577 122.820 -0.025 0.000 1.898 288 A HA -0.022 4.297 4.320 -0.002 0.000 0.216 288 A C 2.173 179.744 177.584 -0.021 0.000 1.181 288 A CA 1.420 53.433 52.037 -0.040 0.000 0.620 288 A CB -0.604 18.471 19.000 0.125 0.000 0.819 288 A HN 0.466 nan 8.150 nan 0.000 0.442 289 L N -0.852 120.401 121.223 0.050 0.000 2.012 289 L HA -0.300 4.039 4.340 -0.002 0.000 0.210 289 L C 2.948 179.835 176.870 0.028 0.000 1.073 289 L CA 1.917 56.791 54.840 0.056 0.000 0.748 289 L CB -0.660 41.329 42.059 -0.117 0.000 0.891 289 L HN 0.496 nan 8.230 nan 0.000 0.431 290 Q N -0.570 119.213 119.800 -0.028 0.000 2.124 290 Q HA -0.248 4.091 4.340 -0.002 0.000 0.202 290 Q C 2.198 178.175 176.000 -0.038 0.000 0.977 290 Q CA 1.385 57.168 55.803 -0.034 0.000 0.850 290 Q CB -0.264 28.448 28.738 -0.043 0.000 0.901 290 Q HN 0.338 nan 8.270 nan 0.000 0.429 291 L N 0.007 121.174 121.223 -0.094 0.000 2.042 291 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 291 L C 1.777 178.618 176.870 -0.049 0.000 1.076 291 L CA 2.005 56.772 54.840 -0.123 0.000 0.749 291 L CB -0.405 41.507 42.059 -0.245 0.000 0.893 291 L HN 0.217 nan 8.230 nan 0.000 0.432 292 H N -1.085 118.074 119.070 0.149 0.000 2.353 292 H HA -0.133 4.422 4.556 -0.002 0.000 0.300 292 H C 2.200 177.550 175.328 0.036 0.000 1.090 292 H CA 1.725 57.873 56.048 0.166 0.000 1.327 292 H CB -0.025 29.880 29.762 0.238 0.000 1.383 292 H HN 0.509 nan 8.280 nan 0.000 0.508 293 Q N 0.416 120.289 119.800 0.121 0.000 2.170 293 Q HA -0.098 4.241 4.340 -0.002 0.000 0.203 293 Q C 2.009 178.013 176.000 0.007 0.000 0.976 293 Q CA 0.844 56.666 55.803 0.032 0.000 0.858 293 Q CB 0.027 28.765 28.738 0.000 0.000 0.907 293 Q HN 0.489 nan 8.270 nan 0.000 0.433 294 R N 0.150 120.658 120.500 0.013 0.000 2.189 294 R HA -0.061 4.278 4.340 -0.002 0.000 0.218 294 R C 1.926 178.231 176.300 0.009 0.000 1.074 294 R CA 0.611 56.713 56.100 0.003 0.000 0.991 294 R CB 0.150 30.450 30.300 -0.001 0.000 0.883 294 R HN 0.244 nan 8.270 nan 0.000 0.457 295 Q N -0.373 119.439 119.800 0.021 0.000 2.269 295 Q HA 0.145 4.484 4.340 -0.002 0.000 0.201 295 Q C 0.921 176.879 176.000 -0.070 0.000 0.946 295 Q CA 0.886 56.690 55.803 0.001 0.000 0.877 295 Q CB 0.824 29.579 28.738 0.027 0.000 0.963 295 Q HN 0.390 nan 8.270 nan 0.000 0.472 296 G N -0.279 108.471 108.800 -0.083 0.000 2.337 296 G HA2 0.147 4.105 3.960 -0.002 0.000 0.298 296 G HA3 0.147 4.105 3.960 -0.002 0.000 0.298 296 G C -0.763 174.083 174.900 -0.090 0.000 1.335 296 G CA -0.366 44.679 45.100 -0.092 0.000 0.875 296 G HN 0.060 nan 8.290 nan 0.000 0.579 297 T N -1.354 113.154 114.554 -0.076 0.000 2.813 297 T HA 0.554 4.903 4.350 -0.002 0.000 0.297 297 T C 1.937 176.589 174.700 -0.081 0.000 1.036 297 T CA 1.030 63.089 62.100 -0.069 0.000 1.044 297 T CB 1.334 70.168 68.868 -0.057 0.000 0.993 297 T HN 2.027 nan 8.240 nan 0.000 0.535 298 A N 0.509 123.282 122.820 -0.077 0.000 1.940 298 A HA -0.103 4.216 4.320 -0.002 0.000 0.219 298 A C 2.270 179.828 177.584 -0.043 0.000 1.176 298 A CA 2.095 54.086 52.037 -0.078 0.000 0.631 298 A CB -1.184 17.752 19.000 -0.106 0.000 0.814 298 A HN 1.002 nan 8.150 nan 0.000 0.446 299 E N 0.415 120.595 120.200 -0.034 0.000 2.072 299 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 299 E C 1.822 178.446 176.600 0.042 0.000 0.985 299 E CA 1.818 58.233 56.400 0.024 0.000 0.801 299 E CB -0.343 29.358 29.700 0.001 0.000 0.750 299 E HN 0.718 nan 8.360 nan 0.000 0.452 300 E N -0.096 120.091 120.200 -0.021 0.000 2.072 300 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 300 E C 2.333 178.888 176.600 -0.076 0.000 0.985 300 E CA 0.942 57.313 56.400 -0.047 0.000 0.801 300 E CB -0.107 29.551 29.700 -0.069 0.000 0.750 300 E HN 0.184 nan 8.360 nan 0.000 0.452 301 R N -0.094 120.333 120.500 -0.120 0.000 2.075 301 R HA -0.149 4.190 4.340 -0.002 0.000 0.232 301 R C 2.305 178.601 176.300 -0.006 0.000 1.126 301 R CA 1.352 57.344 56.100 -0.180 0.000 0.963 301 R CB -0.389 29.716 30.300 -0.324 0.000 0.858 301 R HN 0.300 nan 8.270 nan 0.000 0.435 302 Y N 1.691 121.929 120.300 -0.102 0.000 2.165 302 Y HA -0.279 4.270 4.550 -0.002 0.000 0.286 302 Y C 2.364 178.220 175.900 -0.072 0.000 1.155 302 Y CA 1.394 59.431 58.100 -0.104 0.000 1.164 302 Y CB 0.123 38.507 38.460 -0.126 0.000 0.978 302 Y HN 0.002 nan 8.280 nan 0.000 0.513 303 Q N 0.292 119.975 119.800 -0.195 0.000 2.124 303 Q HA -0.152 4.187 4.340 -0.002 0.000 0.202 303 Q C 2.528 178.423 176.000 -0.176 0.000 0.977 303 Q CA 1.366 57.022 55.803 -0.244 0.000 0.850 303 Q CB -0.707 27.974 28.738 -0.094 0.000 0.901 303 Q HN 0.657 nan 8.270 nan 0.000 0.429 304 A N 0.682 123.448 122.820 -0.090 0.000 1.898 304 A HA -0.121 4.198 4.320 -0.002 0.000 0.216 304 A C 2.189 179.769 177.584 -0.007 0.000 1.181 304 A CA 0.928 52.951 52.037 -0.023 0.000 0.620 304 A CB -0.617 18.404 19.000 0.035 0.000 0.819 304 A HN 0.297 nan 8.150 nan 0.000 0.442 305 I N -0.519 120.042 120.570 -0.015 0.000 2.163 305 I HA -0.350 3.819 4.170 -0.002 0.000 0.243 305 I C 2.463 178.529 176.117 -0.085 0.000 1.085 305 I CA 1.296 62.593 61.300 -0.005 0.000 1.347 305 I CB -0.377 37.590 38.000 -0.055 0.000 1.044 305 I HN 0.387 nan 8.210 nan 0.000 0.408 306 C N -0.011 119.140 119.300 -0.247 0.000 2.440 306 C HA -0.150 4.309 4.460 -0.002 0.000 0.278 306 C C 2.788 177.720 174.990 -0.097 0.000 1.295 306 C CA 0.613 59.486 59.018 -0.243 0.000 1.738 306 C CB -1.062 26.412 27.740 -0.443 0.000 1.987 306 C HN 0.512 nan 8.230 nan 0.000 0.492 307 Q N 0.200 119.958 119.800 -0.071 0.000 2.061 307 Q HA -0.216 4.123 4.340 -0.002 0.000 0.204 307 Q C 2.459 178.509 176.000 0.082 0.000 0.984 307 Q CA 1.703 57.508 55.803 0.004 0.000 0.846 307 Q CB -0.085 28.646 28.738 -0.013 0.000 0.902 307 Q HN 0.523 nan 8.270 nan 0.000 0.421 308 R N 0.055 120.601 120.500 0.077 0.000 2.062 308 R HA -0.094 4.245 4.340 -0.002 0.000 0.231 308 R C 2.533 178.977 176.300 0.240 0.000 1.136 308 R CA 1.705 57.900 56.100 0.158 0.000 0.948 308 R CB -0.718 29.667 30.300 0.142 0.000 0.845 308 R HN 0.354 nan 8.270 nan 0.000 0.430 309 S N 0.328 116.129 115.700 0.168 0.000 2.383 309 S HA -0.229 4.240 4.470 -0.002 0.000 0.229 309 S C 1.992 176.710 174.600 0.198 0.000 1.030 309 S CA 1.519 59.825 58.200 0.178 0.000 1.002 309 S CB -0.320 62.931 63.200 0.084 0.000 0.829 309 S HN 0.473 nan 8.310 nan 0.000 0.467 310 E N 0.237 120.528 120.200 0.152 0.000 2.106 310 E HA -0.119 4.230 4.350 -0.002 0.000 0.192 310 E C 1.768 178.572 176.600 0.341 0.000 0.984 310 E CA 0.917 57.446 56.400 0.215 0.000 0.806 310 E CB -0.292 29.475 29.700 0.112 0.000 0.750 310 E HN 0.647 nan 8.360 nan 0.000 0.458 311 F N 1.101 121.141 119.950 0.150 0.000 2.171 311 F HA -0.153 4.373 4.527 -0.002 0.000 0.300 311 F C 1.974 177.845 175.800 0.119 0.000 1.090 311 F CA 1.135 59.209 58.000 0.123 0.000 1.293 311 F CB -0.053 39.005 39.000 0.097 0.000 1.013 311 F HN 0.067 nan 8.300 nan 0.000 0.486 312 L N -0.819 120.566 121.223 0.270 0.000 2.027 312 L HA -0.203 4.136 4.340 -0.002 0.000 0.206 312 L C 2.356 179.248 176.870 0.038 0.000 1.074 312 L CA 2.009 56.924 54.840 0.125 0.000 0.745 312 L CB -0.844 41.340 42.059 0.208 0.000 0.898 312 L HN 0.504 nan 8.230 nan 0.000 0.433 313 W N 1.298 122.565 121.300 -0.054 0.000 2.338 313 W HA -0.281 4.378 4.660 -0.002 0.000 0.304 313 W C 2.794 179.241 176.519 -0.120 0.000 1.212 313 W CA 2.233 59.534 57.345 -0.073 0.000 1.264 313 W CB -0.280 29.170 29.460 -0.017 0.000 1.142 313 W HN 0.065 nan 8.180 nan 0.000 0.512 314 R N -0.004 120.466 120.500 -0.050 0.000 2.073 314 R HA -0.104 4.235 4.340 -0.002 0.000 0.234 314 R C 2.506 178.576 176.300 -0.385 0.000 1.134 314 R CA 2.089 58.005 56.100 -0.305 0.000 0.952 314 R CB -1.176 29.054 30.300 -0.116 0.000 0.850 314 R HN 0.336 nan 8.270 nan 0.000 0.433 315 G N 0.810 109.384 108.800 -0.378 0.000 2.418 315 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.217 315 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.217 315 G C 1.441 176.130 174.900 -0.352 0.000 1.158 315 G CA 0.731 45.606 45.100 -0.374 0.000 0.771 315 G HN 0.247 nan 8.290 nan 0.000 0.545 316 L N 0.539 121.536 121.223 -0.378 0.000 2.083 316 L HA -0.062 4.277 4.340 -0.002 0.000 0.209 316 L C 2.584 179.208 176.870 -0.410 0.000 1.083 316 L CA 0.722 55.307 54.840 -0.426 0.000 0.752 316 L CB -0.416 41.351 42.059 -0.487 0.000 0.899 316 L HN 0.106 nan 8.230 nan 0.000 0.433 317 N N -0.272 118.137 118.700 -0.485 0.000 2.289 317 N HA -0.166 4.573 4.740 -0.002 0.000 0.184 317 N C 1.830 177.146 175.510 -0.325 0.000 1.016 317 N CA 0.926 53.703 53.050 -0.454 0.000 0.872 317 N CB -0.146 37.966 38.487 -0.626 0.000 0.973 317 N HN 0.387 nan 8.380 nan 0.000 0.433 318 Q N 0.259 119.874 119.800 -0.307 0.000 2.311 318 Q HA 0.102 4.441 4.340 -0.002 0.000 0.203 318 Q C 0.486 176.347 176.000 -0.231 0.000 0.954 318 Q CA 0.216 55.875 55.803 -0.241 0.000 0.885 318 Q CB 0.001 28.607 28.738 -0.220 0.000 0.963 318 Q HN 0.412 nan 8.270 nan 0.000 0.471 319 L N 4.035 125.101 121.223 -0.261 0.000 2.360 319 L HA 0.062 4.401 4.340 -0.002 0.000 0.276 319 L C -1.008 175.679 176.870 -0.306 0.000 1.121 319 L CA -1.210 53.472 54.840 -0.262 0.000 0.845 319 L CB 0.440 42.344 42.059 -0.258 0.000 1.143 319 L HN -0.028 nan 8.230 nan 0.000 0.452 320 P HA -0.164 nan 4.420 nan 0.000 0.218 320 P C 0.717 177.707 177.300 -0.517 0.000 1.149 320 P CA 1.563 64.377 63.100 -0.476 0.000 0.817 320 P CB 0.116 31.425 31.700 -0.652 0.000 0.785 321 H N -1.660 117.314 119.070 -0.160 0.000 2.520 321 H HA 0.274 4.829 4.556 -0.002 0.000 0.284 321 H C 0.155 175.255 175.328 -0.380 0.000 1.037 321 H CA -0.628 55.310 56.048 -0.185 0.000 1.168 321 H CB 0.342 30.080 29.762 -0.040 0.000 1.497 321 H HN -0.085 nan 8.280 nan 0.000 0.547 322 V N 1.039 120.677 119.914 -0.459 0.000 2.513 322 V HA 0.232 4.351 4.120 -0.002 0.000 0.299 322 V C -0.556 175.143 176.094 -0.658 0.000 1.035 322 V CA -0.810 61.246 62.300 -0.406 0.000 0.889 322 V CB 1.439 33.065 31.823 -0.328 0.000 0.988 322 V HN 0.445 nan 8.190 nan 0.000 0.440 323 H N 1.793 120.910 119.070 0.078 0.000 2.970 323 H HA 0.394 4.949 4.556 -0.002 0.000 0.315 323 H C -0.565 174.827 175.328 0.107 0.000 0.992 323 H CA -0.611 55.467 56.048 0.050 0.000 1.363 323 H CB 1.060 30.856 29.762 0.057 0.000 1.532 323 H HN 0.689 nan 8.280 nan 0.000 0.514 324 C N 3.857 123.244 119.300 0.146 0.000 2.653 324 C HA 0.012 4.471 4.460 -0.002 0.000 0.421 324 C C 2.227 177.349 174.990 0.221 0.000 1.334 324 C CA -0.348 58.798 59.018 0.214 0.000 1.885 324 C CB -0.323 27.529 27.740 0.187 0.000 2.645 324 C HN 0.901 nan 8.230 nan 0.000 0.601 325 L N 2.270 123.614 121.223 0.202 0.000 2.093 325 L HA -0.052 4.287 4.340 -0.002 0.000 0.208 325 L C 1.659 178.626 176.870 0.162 0.000 1.085 325 L CA 1.123 56.046 54.840 0.139 0.000 0.755 325 L CB -0.801 41.305 42.059 0.078 0.000 0.904 325 L HN 0.837 nan 8.230 nan 0.000 0.435 326 A N 0.095 123.051 122.820 0.227 0.000 2.366 326 A HA 0.315 4.634 4.320 -0.002 0.000 0.272 326 A C 1.119 178.939 177.584 0.394 0.000 1.135 326 A CA 0.129 52.298 52.037 0.220 0.000 0.804 326 A CB 0.319 19.374 19.000 0.092 0.000 1.064 326 A HN 0.375 nan 8.150 nan 0.000 0.499 327 T N -0.822 113.896 114.554 0.272 0.000 3.086 327 T HA 0.289 4.638 4.350 -0.002 0.000 0.250 327 T C 0.649 175.606 174.700 0.429 0.000 1.074 327 T CA 0.575 62.876 62.100 0.335 0.000 0.988 327 T CB -0.085 68.890 68.868 0.178 0.000 0.988 327 T HN 0.394 nan 8.240 nan 0.000 0.530 328 S N 0.691 116.513 115.700 0.202 0.000 2.671 328 S HA 0.787 5.256 4.470 -0.002 0.000 0.299 328 S C -0.022 174.125 174.600 -0.756 0.000 1.116 328 S CA -0.801 57.370 58.200 -0.048 0.000 0.912 328 S CB 1.527 64.692 63.200 -0.059 0.000 1.130 328 S HN 0.653 nan 8.310 nan 0.000 0.501 329 A N 2.201 124.360 122.820 -1.102 0.000 2.561 329 A HA 0.375 4.694 4.320 -0.002 0.000 0.234 329 A C -2.464 174.634 177.584 -0.811 0.000 1.055 329 A CA -0.438 50.758 52.037 -1.403 0.000 0.756 329 A CB -0.990 17.590 19.000 -0.700 0.000 0.986 329 A HN 0.467 nan 8.150 nan 0.000 0.505 330 P HA 0.106 nan 4.420 nan 0.000 0.267 330 P C 0.055 177.218 177.300 -0.229 0.000 1.200 330 P CA 0.126 63.015 63.100 -0.351 0.000 0.772 330 P CB 0.410 31.980 31.700 -0.217 0.000 0.855 331 Q N 0.899 120.619 119.800 -0.133 0.000 2.403 331 Q HA 0.318 4.657 4.340 -0.002 0.000 0.203 331 Q C 0.553 176.557 176.000 0.007 0.000 0.932 331 Q CA 0.156 55.928 55.803 -0.051 0.000 0.945 331 Q CB 0.285 29.014 28.738 -0.014 0.000 1.045 331 Q HN 0.514 nan 8.270 nan 0.000 0.511 332 A N -0.451 122.332 122.820 -0.062 0.000 3.742 332 A HA 0.614 4.933 4.320 -0.002 0.000 0.282 332 A C 0.644 178.151 177.584 -0.128 0.000 1.117 332 A CA -0.054 51.935 52.037 -0.080 0.000 0.624 332 A CB -0.311 18.617 19.000 -0.119 0.000 1.548 332 A HN 0.057 nan 8.150 nan 0.000 0.723 333 G N -0.725 107.948 108.800 -0.211 0.000 2.813 333 G HA2 0.406 4.365 3.960 -0.002 0.000 0.209 333 G HA3 0.406 4.365 3.960 -0.002 0.000 0.209 333 G C -0.023 174.995 174.900 0.197 0.000 1.150 333 G CA 0.458 45.540 45.100 -0.030 0.000 0.785 333 G HN 0.280 nan 8.290 nan 0.000 0.535 334 L N 1.174 122.477 121.223 0.134 0.000 2.305 334 L HA 0.471 4.810 4.340 -0.002 0.000 0.281 334 L C -0.370 176.587 176.870 0.145 0.000 1.085 334 L CA -0.390 54.565 54.840 0.191 0.000 0.813 334 L CB 2.059 44.213 42.059 0.159 0.000 1.157 334 L HN -0.186 nan 8.230 nan 0.000 0.436 335 V N 2.326 122.353 119.914 0.188 0.000 2.419 335 V HA 0.473 4.592 4.120 -0.002 0.000 0.287 335 V C -0.171 176.066 176.094 0.237 0.000 1.017 335 V CA -0.495 61.936 62.300 0.219 0.000 0.844 335 V CB 1.406 33.391 31.823 0.269 0.000 1.011 335 V HN 0.791 nan 8.190 nan 0.000 0.429 336 S N 5.130 120.927 115.700 0.161 0.000 2.608 336 S HA 0.957 5.426 4.470 -0.002 0.000 0.291 336 S C -0.625 174.059 174.600 0.140 0.000 1.146 336 S CA -0.473 57.733 58.200 0.010 0.000 1.043 336 S CB 1.437 64.582 63.200 -0.093 0.000 1.037 336 S HN 0.731 nan 8.310 nan 0.000 0.520 337 F N -1.468 118.424 119.950 -0.097 0.000 2.741 337 F HA 0.713 5.239 4.527 -0.002 0.000 0.311 337 F C -0.442 175.251 175.800 -0.177 0.000 1.149 337 F CA -1.127 56.822 58.000 -0.085 0.000 0.930 337 F CB 0.706 39.664 39.000 -0.070 0.000 1.312 337 F HN 0.539 nan 8.300 nan 0.000 0.450 338 T N -0.666 113.953 114.554 0.108 0.000 2.950 338 T HA 0.847 5.196 4.350 -0.002 0.000 0.288 338 T C -1.242 173.644 174.700 0.311 0.000 1.035 338 T CA -0.869 61.273 62.100 0.070 0.000 1.028 338 T CB 1.812 70.813 68.868 0.222 0.000 1.109 338 T HN 0.776 nan 8.240 nan 0.000 0.514 339 V N 1.692 121.875 119.914 0.448 0.000 2.531 339 V HA 0.381 4.500 4.120 -0.002 0.000 0.301 339 V C -0.620 175.591 176.094 0.195 0.000 1.034 339 V CA -0.888 61.579 62.300 0.278 0.000 0.865 339 V CB 1.601 33.567 31.823 0.239 0.000 0.995 339 V HN 1.046 nan 8.190 nan 0.000 0.424 340 D N 3.547 124.048 120.400 0.169 0.000 2.402 340 D HA 0.430 5.069 4.640 -0.002 0.000 0.235 340 D C -0.155 176.167 176.300 0.036 0.000 1.226 340 D CA 0.776 54.855 54.000 0.132 0.000 0.918 340 D CB 0.665 41.600 40.800 0.224 0.000 1.043 340 D HN 0.671 nan 8.370 nan 0.000 0.506 341 S N 3.135 118.825 115.700 -0.016 0.000 2.552 341 S HA 0.484 4.953 4.470 -0.002 0.000 0.272 341 S C -2.320 172.234 174.600 -0.077 0.000 1.150 341 S CA -1.010 57.165 58.200 -0.041 0.000 0.849 341 S CB 1.514 64.703 63.200 -0.019 0.000 1.113 341 S HN 0.099 nan 8.310 nan 0.000 0.458 342 P HA 0.184 nan 4.420 nan 0.000 0.229 342 P C 1.306 178.553 177.300 -0.088 0.000 1.160 342 P CA 0.383 63.442 63.100 -0.068 0.000 0.777 342 P CB 0.074 31.748 31.700 -0.045 0.000 0.814 343 L N -1.717 119.446 121.223 -0.099 0.000 2.046 343 L HA 0.018 4.356 4.340 -0.002 0.000 0.208 343 L C 1.089 177.858 176.870 -0.169 0.000 1.077 343 L CA 1.116 55.881 54.840 -0.125 0.000 0.747 343 L CB -1.284 40.680 42.059 -0.157 0.000 0.896 343 L HN 0.129 nan 8.230 nan 0.000 0.432 344 G N -1.624 107.032 108.800 -0.241 0.000 2.788 344 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.686 344 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.686 344 G C -0.073 174.653 174.900 -0.290 0.000 1.147 344 G CA -0.176 44.743 45.100 -0.301 0.000 0.755 344 G HN 0.385 nan 8.290 nan 0.000 0.634 345 H N 1.471 120.445 119.070 -0.159 0.000 2.387 345 H HA -0.058 4.497 4.556 -0.002 0.000 0.299 345 H C 3.072 178.291 175.328 -0.183 0.000 1.090 345 H CA 3.090 59.022 56.048 -0.194 0.000 1.332 345 H CB 0.088 29.733 29.762 -0.195 0.000 1.386 345 H HN 0.799 nan 8.280 nan 0.000 0.516 346 R N 1.262 121.738 120.500 -0.040 0.000 2.073 346 R HA 0.051 4.390 4.340 -0.002 0.000 0.234 346 R C 2.449 178.702 176.300 -0.078 0.000 1.134 346 R CA 1.309 57.374 56.100 -0.058 0.000 0.952 346 R CB -1.436 28.833 30.300 -0.052 0.000 0.850 346 R HN 0.453 nan 8.270 nan 0.000 0.433 347 A N 0.738 123.499 122.820 -0.099 0.000 1.933 347 A HA 0.048 4.367 4.320 -0.002 0.000 0.218 347 A C 2.442 179.940 177.584 -0.144 0.000 1.175 347 A CA 1.442 53.418 52.037 -0.101 0.000 0.628 347 A CB -0.311 18.628 19.000 -0.102 0.000 0.814 347 A HN 0.526 nan 8.150 nan 0.000 0.444 348 I N -0.695 119.735 120.570 -0.234 0.000 2.202 348 I HA -0.195 3.974 4.170 -0.002 0.000 0.242 348 I C 2.338 178.341 176.117 -0.190 0.000 1.091 348 I CA 1.003 62.068 61.300 -0.391 0.000 1.368 348 I CB -0.308 37.357 38.000 -0.558 0.000 1.058 348 I HN 0.142 nan 8.210 nan 0.000 0.410 349 V N 0.639 120.475 119.914 -0.129 0.000 2.332 349 V HA -0.346 3.773 4.120 -0.002 0.000 0.248 349 V C 2.492 178.548 176.094 -0.063 0.000 1.055 349 V CA 2.218 64.468 62.300 -0.084 0.000 1.038 349 V CB -0.675 31.097 31.823 -0.085 0.000 0.651 349 V HN 0.534 nan 8.190 nan 0.000 0.450 350 Q N -0.145 119.621 119.800 -0.056 0.000 2.084 350 Q HA -0.223 4.116 4.340 -0.002 0.000 0.202 350 Q C 2.331 178.317 176.000 -0.024 0.000 0.978 350 Q CA 1.670 57.452 55.803 -0.036 0.000 0.844 350 Q CB -0.077 28.645 28.738 -0.026 0.000 0.898 350 Q HN 0.558 nan 8.270 nan 0.000 0.426 351 K N 0.189 120.586 120.400 -0.005 0.000 2.057 351 K HA -0.138 4.181 4.320 -0.002 0.000 0.207 351 K C 2.187 178.819 176.600 0.054 0.000 1.049 351 K CA 1.237 57.557 56.287 0.055 0.000 0.931 351 K CB -0.157 32.438 32.500 0.159 0.000 0.714 351 K HN 0.307 nan 8.250 nan 0.000 0.440 352 L N 0.798 122.047 121.223 0.043 0.000 2.046 352 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 352 L C 2.610 179.411 176.870 -0.114 0.000 1.077 352 L CA 1.328 56.173 54.840 0.009 0.000 0.747 352 L CB -0.377 41.692 42.059 0.016 0.000 0.896 352 L HN 0.293 nan 8.230 nan 0.000 0.432 353 E N 0.030 120.129 120.200 -0.168 0.000 2.153 353 E HA -0.230 4.119 4.350 -0.002 0.000 0.194 353 E C 1.950 178.422 176.600 -0.214 0.000 0.988 353 E CA 0.860 57.057 56.400 -0.338 0.000 0.811 353 E CB 0.169 29.737 29.700 -0.219 0.000 0.746 353 E HN 0.336 nan 8.360 nan 0.000 0.466 354 E N 0.394 120.543 120.200 -0.085 0.000 2.265 354 E HA -0.183 4.166 4.350 -0.002 0.000 0.196 354 E C 1.281 177.870 176.600 -0.017 0.000 0.996 354 E CA 0.979 57.362 56.400 -0.028 0.000 0.832 354 E CB 0.012 29.714 29.700 0.003 0.000 0.756 354 E HN 0.515 nan 8.360 nan 0.000 0.491 355 Q N -0.128 119.653 119.800 -0.031 0.000 2.204 355 Q HA 0.198 4.536 4.340 -0.002 0.000 0.209 355 Q C -0.409 175.603 176.000 0.021 0.000 0.861 355 Q CA -0.232 55.581 55.803 0.018 0.000 0.971 355 Q CB 0.403 29.161 28.738 0.033 0.000 1.095 355 Q HN 0.103 nan 8.270 nan 0.000 0.486 356 R N 0.388 120.831 120.500 -0.095 0.000 3.525 356 R HA -0.180 4.159 4.340 -0.002 0.000 0.276 356 R C -0.824 175.423 176.300 -0.088 0.000 1.116 356 R CA 0.587 56.617 56.100 -0.117 0.000 0.745 356 R CB -2.130 28.272 30.300 0.171 0.000 1.185 356 R HN 0.305 nan 8.270 nan 0.000 0.454 357 I N 0.953 121.371 120.570 -0.253 0.000 2.382 357 I HA 0.256 4.425 4.170 -0.002 0.000 0.286 357 I C -0.285 175.701 176.117 -0.219 0.000 1.002 357 I CA -0.800 60.498 61.300 -0.003 0.000 1.135 357 I CB 1.062 39.098 38.000 0.061 0.000 1.288 357 I HN -0.058 nan 8.210 nan 0.000 0.448 358 Y N 7.026 127.402 120.300 0.128 0.000 2.402 358 Y HA 0.572 5.121 4.550 -0.002 0.000 0.332 358 Y C -0.310 175.544 175.900 -0.076 0.000 0.960 358 Y CA -0.591 57.503 58.100 -0.010 0.000 1.228 358 Y CB 0.956 39.357 38.460 -0.098 0.000 1.120 358 Y HN 0.388 nan 8.280 nan 0.000 0.491 359 L N 2.635 123.884 121.223 0.043 0.000 2.183 359 L HA 0.681 5.019 4.340 -0.002 0.000 0.253 359 L C -0.500 176.341 176.870 -0.049 0.000 1.048 359 L CA -1.177 53.658 54.840 -0.007 0.000 0.890 359 L CB 1.398 43.447 42.059 -0.016 0.000 1.476 359 L HN 0.369 nan 8.230 nan 0.000 0.455 360 R N -0.332 120.112 120.500 -0.095 0.000 2.621 360 R HA 0.522 4.861 4.340 -0.002 0.000 0.292 360 R C -1.416 174.775 176.300 -0.182 0.000 0.969 360 R CA -0.555 55.479 56.100 -0.110 0.000 0.887 360 R CB 2.069 32.312 30.300 -0.095 0.000 1.180 360 R HN 0.631 nan 8.270 nan 0.000 0.450 361 T N 4.442 118.903 114.554 -0.156 0.000 2.832 361 T HA 0.357 4.706 4.350 -0.002 0.000 0.296 361 T C 0.446 175.006 174.700 -0.234 0.000 0.968 361 T CA -0.233 61.755 62.100 -0.187 0.000 1.107 361 T CB 0.511 69.312 68.868 -0.112 0.000 0.916 361 T HN 0.234 nan 8.240 nan 0.000 0.517 362 I N 2.744 123.137 120.570 -0.294 0.000 2.354 362 I HA 0.340 4.509 4.170 -0.002 0.000 0.292 362 I C 1.201 177.164 176.117 -0.256 0.000 0.989 362 I CA -0.824 60.256 61.300 -0.366 0.000 1.188 362 I CB 0.912 38.659 38.000 -0.422 0.000 1.342 362 I HN 0.748 nan 8.210 nan 0.000 0.457 363 A N 4.643 127.320 122.820 -0.239 0.000 1.897 363 A HA -0.062 4.257 4.320 -0.002 0.000 0.215 363 A C 0.529 178.042 177.584 -0.118 0.000 1.181 363 A CA 1.239 53.196 52.037 -0.134 0.000 0.620 363 A CB -0.102 18.847 19.000 -0.085 0.000 0.821 363 A HN 0.716 nan 8.150 nan 0.000 0.443 364 D N -1.074 119.237 120.400 -0.148 0.000 2.763 364 D HA 0.397 5.036 4.640 -0.002 0.000 0.235 364 D C -2.985 173.235 176.300 -0.133 0.000 1.334 364 D CA -1.706 52.227 54.000 -0.111 0.000 0.950 364 D CB 2.010 42.764 40.800 -0.075 0.000 1.433 364 D HN 0.040 nan 8.370 nan 0.000 0.580 365 P HA 0.153 nan 4.420 nan 0.000 0.272 365 P C -0.294 176.940 177.300 -0.110 0.000 1.240 365 P CA -0.384 62.661 63.100 -0.092 0.000 0.791 365 P CB 0.674 32.331 31.700 -0.071 0.000 0.978 366 D N 0.913 121.278 120.400 -0.057 0.000 2.348 366 D HA 0.170 4.809 4.640 -0.002 0.000 0.259 366 D C -0.188 176.103 176.300 -0.014 0.000 1.296 366 D CA -0.042 53.953 54.000 -0.008 0.000 0.931 366 D CB -0.913 39.912 40.800 0.042 0.000 1.067 366 D HN 0.489 nan 8.370 nan 0.000 0.503 367 C N 2.319 121.482 119.300 -0.228 0.000 3.293 367 C HA 0.704 5.163 4.460 -0.002 0.000 0.362 367 C C -0.594 173.966 174.990 -0.716 0.000 1.539 367 C CA -1.084 57.570 59.018 -0.606 0.000 1.201 367 C CB 0.378 27.876 27.740 -0.402 0.000 1.770 367 C HN 0.448 nan 8.230 nan 0.000 0.440 368 I N 1.382 121.378 120.570 -0.957 0.000 2.530 368 I HA 0.619 4.788 4.170 -0.002 0.000 0.297 368 I C -0.067 175.542 176.117 -0.847 0.000 1.011 368 I CA -0.447 60.318 61.300 -0.893 0.000 1.107 368 I CB 1.635 38.961 38.000 -1.125 0.000 1.285 368 I HN 0.747 nan 8.210 nan 0.000 0.436 369 R N 4.347 124.560 120.500 -0.479 0.000 2.534 369 R HA 0.816 5.155 4.340 -0.002 0.000 0.301 369 R C -1.439 174.816 176.300 -0.074 0.000 0.961 369 R CA -0.472 55.482 56.100 -0.243 0.000 0.871 369 R CB 1.940 32.137 30.300 -0.173 0.000 1.170 369 R HN 0.778 nan 8.270 nan 0.000 0.446 370 A N 3.231 126.105 122.820 0.089 0.000 2.350 370 A HA 0.615 4.934 4.320 -0.002 0.000 0.324 370 A C -1.057 176.706 177.584 0.298 0.000 1.118 370 A CA -0.634 51.511 52.037 0.180 0.000 0.783 370 A CB 1.180 20.241 19.000 0.102 0.000 1.236 370 A HN 0.811 nan 8.150 nan 0.000 0.457 371 C N 1.362 120.913 119.300 0.419 0.000 2.319 371 C HA 0.589 5.048 4.460 -0.002 0.000 0.323 371 C C -0.039 175.371 174.990 0.700 0.000 1.277 371 C CA -0.778 58.554 59.018 0.524 0.000 1.517 371 C CB -0.322 27.632 27.740 0.357 0.000 2.206 371 C HN 0.802 nan 8.230 nan 0.000 0.486 372 C N 2.712 122.383 119.300 0.619 0.000 2.303 372 C HA 0.556 5.015 4.460 -0.002 0.000 0.326 372 C C 0.309 175.491 174.990 0.321 0.000 1.285 372 C CA -0.245 59.050 59.018 0.462 0.000 1.675 372 C CB -0.623 27.354 27.740 0.394 0.000 2.289 372 C HN 0.995 nan 8.230 nan 0.000 0.512 373 H N 0.002 118.970 119.070 -0.170 0.000 2.649 373 H HA 0.342 4.896 4.556 -0.002 0.000 0.337 373 H C 0.635 175.828 175.328 -0.225 0.000 1.282 373 H CA -0.737 55.125 56.048 -0.310 0.000 1.333 373 H CB 0.950 29.968 29.762 -1.240 0.000 1.787 373 H HN 0.751 nan 8.280 nan 0.000 0.632 374 Y N 0.439 120.823 120.300 0.139 0.000 2.497 374 Y HA -0.030 4.518 4.550 -0.002 0.000 0.292 374 Y C 1.535 177.351 175.900 -0.139 0.000 1.137 374 Y CA 0.947 59.033 58.100 -0.023 0.000 1.285 374 Y CB -0.573 37.888 38.460 0.002 0.000 0.991 374 Y HN 0.465 nan 8.280 nan 0.000 0.556 375 I N -1.459 118.693 120.570 -0.697 0.000 3.684 375 I HA 0.185 4.354 4.170 -0.002 0.000 0.304 375 I C 0.070 176.020 176.117 -0.277 0.000 1.278 375 I CA -0.049 60.927 61.300 -0.539 0.000 1.272 375 I CB -0.557 36.908 38.000 -0.893 0.000 1.029 375 I HN -0.020 nan 8.210 nan 0.000 0.458 376 T N 3.098 117.528 114.554 -0.206 0.000 2.907 376 T HA 0.242 4.591 4.350 -0.002 0.000 0.298 376 T C -0.176 174.506 174.700 -0.030 0.000 1.017 376 T CA -0.145 61.906 62.100 -0.081 0.000 1.118 376 T CB 1.016 69.876 68.868 -0.012 0.000 0.948 376 T HN 0.522 nan 8.240 nan 0.000 0.531 377 D N 0.706 121.102 120.400 -0.005 0.000 2.497 377 D HA 0.310 4.949 4.640 -0.002 0.000 0.243 377 D C 0.787 177.101 176.300 0.022 0.000 1.039 377 D CA -0.899 53.096 54.000 -0.009 0.000 1.052 377 D CB 0.672 41.464 40.800 -0.014 0.000 1.344 377 D HN 0.399 nan 8.370 nan 0.000 0.553 378 E N -0.575 119.583 120.200 -0.071 0.000 2.110 378 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 378 E C 1.468 178.146 176.600 0.130 0.000 0.988 378 E CA 1.059 57.411 56.400 -0.080 0.000 0.804 378 E CB 0.088 29.586 29.700 -0.336 0.000 0.745 378 E HN 0.701 nan 8.360 nan 0.000 0.458 379 E N 1.220 121.476 120.200 0.095 0.000 2.077 379 E HA -0.249 4.100 4.350 -0.002 0.000 0.193 379 E C 1.687 178.411 176.600 0.207 0.000 0.989 379 E CA 1.193 57.672 56.400 0.131 0.000 0.800 379 E CB 0.098 29.843 29.700 0.074 0.000 0.746 379 E HN 0.272 nan 8.360 nan 0.000 0.452 380 E N 0.388 120.714 120.200 0.210 0.000 2.051 380 E HA -0.183 4.166 4.350 -0.002 0.000 0.192 380 E C 2.240 179.156 176.600 0.525 0.000 0.991 380 E CA 1.382 57.971 56.400 0.314 0.000 0.799 380 E CB -0.112 29.685 29.700 0.162 0.000 0.748 380 E HN 0.399 nan 8.360 nan 0.000 0.449 381 I N 1.627 122.515 120.570 0.529 0.000 2.179 381 I HA -0.266 3.903 4.170 -0.002 0.000 0.242 381 I C 1.987 178.288 176.117 0.307 0.000 1.088 381 I CA 0.774 62.386 61.300 0.519 0.000 1.357 381 I CB -0.316 38.025 38.000 0.569 0.000 1.051 381 I HN 0.092 nan 8.210 nan 0.000 0.409 382 N N -0.012 118.881 118.700 0.321 0.000 2.223 382 N HA -0.240 4.499 4.740 -0.002 0.000 0.185 382 N C 1.845 177.460 175.510 0.174 0.000 1.016 382 N CA 1.357 54.533 53.050 0.210 0.000 0.863 382 N CB -0.542 38.080 38.487 0.223 0.000 0.983 382 N HN 0.444 nan 8.380 nan 0.000 0.429 383 H N 1.089 120.239 119.070 0.134 0.000 2.389 383 H HA 0.105 4.659 4.556 -0.002 0.000 0.299 383 H C 2.127 177.504 175.328 0.082 0.000 1.081 383 H CA 0.895 57.006 56.048 0.105 0.000 1.345 383 H CB -0.342 29.500 29.762 0.133 0.000 1.393 383 H HN 0.091 nan 8.280 nan 0.000 0.520 384 L N -0.176 121.083 121.223 0.060 0.000 2.017 384 L HA -0.162 4.176 4.340 -0.002 0.000 0.208 384 L C 2.060 178.842 176.870 -0.148 0.000 1.073 384 L CA 1.472 56.264 54.840 -0.079 0.000 0.745 384 L CB -0.378 41.582 42.059 -0.166 0.000 0.894 384 L HN 0.366 nan 8.230 nan 0.000 0.432 385 L N -0.143 121.010 121.223 -0.117 0.000 2.042 385 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 385 L C 2.896 179.682 176.870 -0.141 0.000 1.076 385 L CA 1.283 56.032 54.840 -0.151 0.000 0.749 385 L CB -0.849 41.133 42.059 -0.128 0.000 0.893 385 L HN 0.341 nan 8.230 nan 0.000 0.432 386 A N 0.489 123.239 122.820 -0.116 0.000 1.883 386 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 386 A C 2.697 180.173 177.584 -0.179 0.000 1.186 386 A CA 2.592 54.557 52.037 -0.120 0.000 0.624 386 A CB -0.886 18.072 19.000 -0.069 0.000 0.822 386 A HN 0.401 nan 8.150 nan 0.000 0.444 387 R N -0.319 120.036 120.500 -0.242 0.000 2.092 387 R HA 0.171 4.510 4.340 -0.002 0.000 0.231 387 R C 2.110 178.269 176.300 -0.234 0.000 1.119 387 R CA 1.508 57.459 56.100 -0.249 0.000 0.970 387 R CB -1.459 28.689 30.300 -0.254 0.000 0.864 387 R HN 0.580 nan 8.270 nan 0.000 0.440 388 L N 0.137 121.286 121.223 -0.122 0.000 2.201 388 L HA -0.004 4.335 4.340 -0.002 0.000 0.212 388 L C 3.111 179.932 176.870 -0.081 0.000 1.105 388 L CA 0.904 55.750 54.840 0.010 0.000 0.775 388 L CB -0.424 41.623 42.059 -0.020 0.000 0.913 388 L HN 0.490 nan 8.230 nan 0.000 0.440 389 A N -0.160 122.570 122.820 -0.150 0.000 2.076 389 A HA -0.235 4.084 4.320 -0.002 0.000 0.220 389 A C 1.816 179.309 177.584 -0.151 0.000 1.160 389 A CA 1.818 53.780 52.037 -0.126 0.000 0.653 389 A CB -0.416 18.509 19.000 -0.126 0.000 0.801 389 A HN 0.400 nan 8.150 nan 0.000 0.455 390 D N -0.782 119.416 120.400 -0.337 0.000 2.224 390 D HA -0.003 4.636 4.640 -0.002 0.000 0.205 390 D C 0.072 176.153 176.300 -0.365 0.000 0.965 390 D CA 0.485 54.236 54.000 -0.415 0.000 0.852 390 D CB -0.178 40.266 40.800 -0.594 0.000 0.947 390 D HN 0.532 nan 8.370 nan 0.000 0.494 391 F N 0.681 120.627 119.950 -0.006 0.000 2.443 391 F HA 0.459 4.985 4.527 -0.002 0.000 0.353 391 F C 1.350 177.135 175.800 -0.024 0.000 1.101 391 F CA -0.248 57.744 58.000 -0.014 0.000 1.226 391 F CB 1.464 40.466 39.000 0.004 0.000 1.140 391 F HN -0.223 nan 8.300 nan 0.000 0.557 392 G N 2.848 111.678 108.800 0.049 0.000 2.646 392 G HA2 0.571 4.530 3.960 -0.002 0.000 0.291 392 G HA3 0.571 4.530 3.960 -0.002 0.000 0.291 392 G C -3.197 171.540 174.900 -0.271 0.000 1.445 392 G CA -1.291 43.621 45.100 -0.314 0.000 0.814 392 G HN 0.312 nan 8.290 nan 0.000 0.495 393 P HA 0.000 nan 4.420 nan 0.000 0.216 393 P CA 0.000 62.993 63.100 -0.178 0.000 0.800 393 P CB 0.000 31.622 31.700 -0.131 0.000 0.726