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 2dea_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPPITQQATV TAWLPQVDAS QITGTISSLE SFTNRFYTTT SGAQASDWIA DATA SEQUENCE SEWQALSASL PNASVKQVSH SGYNQKSVVM TITGSEAPDE WIVIGGHLDS DATA SEQUENCE TIGSHTNEQS VAPGADDDAS GIAAVTEVIR VLSENNFQPK RSIAFMAYAA DATA SEQUENCE EEVGLRGSQD LANQYKSEGK NVVSALQLDM TNYKGSAQDV VFITDYTDSN DATA SEQUENCE FTQYLTQLMD EYLPSLTYGF DTcGYAcSDH ASWHNAGYPA AMPFESKFND DATA SEQUENCE YNPRIHTTQD TLANSDPTGS HAKKFTQLGL AYAIEMGSAT G 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.212 176.300 -0.147 0.000 1.140 1 M CA 0.000 55.151 55.300 -0.249 0.000 0.988 1 M CB 0.000 32.352 32.600 -0.413 0.000 1.302 2 P HA 0.619 nan 4.420 nan 0.000 0.279 2 P C -2.750 174.604 177.300 0.090 0.000 1.252 2 P CA -0.817 62.261 63.100 -0.037 0.000 0.811 2 P CB -0.368 31.300 31.700 -0.052 0.000 1.035 3 P HA 0.205 nan 4.420 nan 0.000 0.272 3 P C -0.035 177.344 177.300 0.131 0.000 1.223 3 P CA -0.071 63.089 63.100 0.099 0.000 0.784 3 P CB 0.643 32.374 31.700 0.051 0.000 0.923 4 I N 1.937 122.576 120.570 0.115 0.000 2.452 4 I HA 0.046 4.216 4.170 0.002 0.000 0.287 4 I C 1.282 177.442 176.117 0.071 0.000 1.079 4 I CA 0.527 61.891 61.300 0.106 0.000 1.387 4 I CB 0.292 38.301 38.000 0.014 0.000 1.404 4 I HN 0.503 nan 8.210 nan 0.000 0.522 5 T N 0.670 115.278 114.554 0.089 0.000 3.130 5 T HA 0.116 4.467 4.350 0.002 0.000 0.288 5 T C 0.696 175.422 174.700 0.043 0.000 0.936 5 T CA -0.352 61.779 62.100 0.052 0.000 0.897 5 T CB 0.312 69.200 68.868 0.033 0.000 1.178 5 T HN 0.425 nan 8.240 nan 0.000 0.543 6 Q N 1.153 120.992 119.800 0.065 0.000 2.268 6 Q HA 0.352 4.693 4.340 0.002 0.000 0.289 6 Q C 0.949 176.944 176.000 -0.007 0.000 0.893 6 Q CA -0.000 55.797 55.803 -0.010 0.000 1.057 6 Q CB 0.852 29.550 28.738 -0.066 0.000 1.173 6 Q HN 0.515 nan 8.270 nan 0.000 0.449 7 Q N 0.763 120.616 119.800 0.088 0.000 2.135 7 Q HA -0.134 4.207 4.340 0.002 0.000 0.204 7 Q C 2.004 178.011 176.000 0.010 0.000 0.981 7 Q CA 1.980 57.881 55.803 0.162 0.000 0.856 7 Q CB -0.278 28.534 28.738 0.123 0.000 0.902 7 Q HN 0.494 nan 8.270 nan 0.000 0.425 8 A N -0.156 122.632 122.820 -0.053 0.000 1.877 8 A HA -0.214 4.107 4.320 0.002 0.000 0.216 8 A C 2.255 179.705 177.584 -0.223 0.000 1.186 8 A CA 2.010 53.988 52.037 -0.097 0.000 0.620 8 A CB -0.987 17.965 19.000 -0.081 0.000 0.822 8 A HN 0.392 nan 8.150 nan 0.000 0.443 9 T N -0.438 113.901 114.554 -0.358 0.000 2.737 9 T HA -0.092 4.258 4.350 0.002 0.000 0.265 9 T C 1.914 176.144 174.700 -0.782 0.000 1.038 9 T CA 1.543 63.188 62.100 -0.757 0.000 1.144 9 T CB -0.444 67.906 68.868 -0.863 0.000 0.866 9 T HN 0.142 nan 8.240 nan 0.000 0.434 10 V N 2.408 121.996 119.914 -0.543 0.000 2.295 10 V HA -0.192 3.929 4.120 0.002 0.000 0.246 10 V C 3.017 178.895 176.094 -0.360 0.000 1.049 10 V CA 2.224 64.189 62.300 -0.558 0.000 1.024 10 V CB -1.381 29.853 31.823 -0.982 0.000 0.648 10 V HN 0.739 nan 8.190 nan 0.000 0.447 11 T N -1.430 112.999 114.554 -0.208 0.000 2.962 11 T HA -0.019 4.332 4.350 0.002 0.000 0.270 11 T C 1.804 176.481 174.700 -0.039 0.000 1.088 11 T CA 1.255 63.320 62.100 -0.059 0.000 1.127 11 T CB -0.255 68.630 68.868 0.028 0.000 0.883 11 T HN 0.452 nan 8.240 nan 0.000 0.493 12 A N 0.351 123.120 122.820 -0.084 0.000 1.930 12 A HA 0.176 4.497 4.320 0.002 0.000 0.215 12 A C 1.973 179.703 177.584 0.243 0.000 1.176 12 A CA 0.648 52.713 52.037 0.046 0.000 0.632 12 A CB -0.762 18.252 19.000 0.023 0.000 0.819 12 A HN 0.656 nan 8.150 nan 0.000 0.445 13 W N -1.226 120.015 121.300 -0.098 0.000 2.762 13 W HA 0.269 4.929 4.660 0.000 0.000 0.265 13 W C 1.519 177.977 176.519 -0.101 0.000 1.263 13 W CA -0.402 56.880 57.345 -0.105 0.000 1.411 13 W CB -0.966 28.404 29.460 -0.149 0.000 1.065 13 W HN 0.202 nan 8.180 nan 0.000 0.609 14 L N 1.034 122.314 121.223 0.095 0.000 2.042 14 L HA -0.138 4.203 4.340 0.002 0.000 0.210 14 L C -0.475 176.418 176.870 0.038 0.000 1.076 14 L CA 2.071 56.928 54.840 0.029 0.000 0.749 14 L CB -2.167 39.874 42.059 -0.030 0.000 0.893 14 L HN -0.191 nan 8.230 nan 0.000 0.432 15 P HA -0.149 nan 4.420 nan 0.000 0.228 15 P C 1.231 178.549 177.300 0.030 0.000 1.151 15 P CA 1.001 64.123 63.100 0.036 0.000 0.770 15 P CB -0.047 31.677 31.700 0.040 0.000 0.786 16 Q N -1.101 118.720 119.800 0.034 0.000 2.435 16 Q HA 0.033 4.374 4.340 0.002 0.000 0.207 16 Q C 0.314 176.310 176.000 -0.007 0.000 0.956 16 Q CA 0.144 55.948 55.803 0.002 0.000 0.917 16 Q CB -0.082 28.636 28.738 -0.032 0.000 0.997 16 Q HN 0.109 nan 8.270 nan 0.000 0.497 17 V N 2.564 122.482 119.914 0.006 0.000 2.599 17 V HA -0.061 4.060 4.120 0.002 0.000 0.300 17 V C 0.027 176.128 176.094 0.011 0.000 1.034 17 V CA 0.428 62.732 62.300 0.007 0.000 1.115 17 V CB 0.668 32.501 31.823 0.017 0.000 0.934 17 V HN 0.133 nan 8.190 nan 0.000 0.485 18 D N 3.783 124.191 120.400 0.012 0.000 2.462 18 D HA 0.506 5.147 4.640 0.002 0.000 0.245 18 D C 0.699 177.015 176.300 0.028 0.000 1.122 18 D CA -0.088 53.922 54.000 0.016 0.000 0.864 18 D CB 1.881 42.686 40.800 0.009 0.000 1.098 18 D HN 0.508 nan 8.370 nan 0.000 0.541 19 A N 2.992 125.831 122.820 0.031 0.000 2.024 19 A HA -0.170 4.151 4.320 0.002 0.000 0.220 19 A C 2.076 179.685 177.584 0.041 0.000 1.164 19 A CA 1.886 53.947 52.037 0.040 0.000 0.643 19 A CB -0.236 18.788 19.000 0.040 0.000 0.806 19 A HN 0.515 nan 8.150 nan 0.000 0.451 20 S N -1.077 114.644 115.700 0.034 0.000 2.383 20 S HA -0.168 4.303 4.470 0.002 0.000 0.227 20 S C 2.115 176.742 174.600 0.044 0.000 1.026 20 S CA 1.386 59.607 58.200 0.035 0.000 0.981 20 S CB -0.345 62.871 63.200 0.027 0.000 0.818 20 S HN 0.612 nan 8.310 nan 0.000 0.472 21 Q N 0.704 120.530 119.800 0.043 0.000 2.119 21 Q HA -0.013 4.328 4.340 0.002 0.000 0.201 21 Q C 2.248 178.295 176.000 0.077 0.000 0.972 21 Q CA 1.260 57.097 55.803 0.056 0.000 0.847 21 Q CB -0.507 28.256 28.738 0.042 0.000 0.903 21 Q HN 0.624 nan 8.270 nan 0.000 0.433 22 I N 1.059 121.671 120.570 0.070 0.000 2.179 22 I HA -0.274 3.896 4.170 0.002 0.000 0.242 22 I C 2.486 178.651 176.117 0.080 0.000 1.088 22 I CA 1.841 63.190 61.300 0.082 0.000 1.357 22 I CB -0.660 37.384 38.000 0.072 0.000 1.051 22 I HN 0.274 nan 8.210 nan 0.000 0.409 23 T N -1.531 113.061 114.554 0.064 0.000 2.951 23 T HA -0.012 4.339 4.350 0.002 0.000 0.268 23 T C 1.971 176.705 174.700 0.057 0.000 1.073 23 T CA 0.863 62.996 62.100 0.054 0.000 1.134 23 T CB -0.903 67.991 68.868 0.043 0.000 0.884 23 T HN 0.432 nan 8.240 nan 0.000 0.479 24 G N 1.470 110.312 108.800 0.070 0.000 2.418 24 G HA2 -0.172 3.789 3.960 0.002 0.000 0.217 24 G HA3 -0.172 3.789 3.960 0.002 0.000 0.217 24 G C 1.678 176.649 174.900 0.119 0.000 1.158 24 G CA 1.328 46.478 45.100 0.084 0.000 0.771 24 G HN 0.520 nan 8.290 nan 0.000 0.545 25 T N 1.304 115.952 114.554 0.156 0.000 2.777 25 T HA -0.015 4.336 4.350 0.002 0.000 0.266 25 T C 2.400 177.162 174.700 0.104 0.000 1.040 25 T CA 0.899 63.136 62.100 0.228 0.000 1.141 25 T CB -0.130 68.897 68.868 0.265 0.000 0.868 25 T HN 0.254 nan 8.240 nan 0.000 0.444 26 I N 1.040 121.653 120.570 0.072 0.000 2.179 26 I HA -0.180 3.991 4.170 0.002 0.000 0.242 26 I C 2.796 178.907 176.117 -0.010 0.000 1.088 26 I CA 1.095 62.412 61.300 0.028 0.000 1.357 26 I CB -0.442 37.578 38.000 0.032 0.000 1.051 26 I HN 0.244 nan 8.210 nan 0.000 0.409 27 S N 0.151 115.849 115.700 -0.004 0.000 2.368 27 S HA -0.181 4.290 4.470 0.002 0.000 0.225 27 S C 2.229 176.776 174.600 -0.089 0.000 1.030 27 S CA 2.033 60.214 58.200 -0.031 0.000 0.999 27 S CB -0.182 63.012 63.200 -0.011 0.000 0.844 27 S HN 0.395 nan 8.310 nan 0.000 0.459 28 S N 1.416 117.049 115.700 -0.112 0.000 2.368 28 S HA 0.059 4.529 4.470 0.002 0.000 0.225 28 S C 1.791 176.130 174.600 -0.436 0.000 1.030 28 S CA 1.351 59.378 58.200 -0.288 0.000 0.999 28 S CB -0.489 62.541 63.200 -0.283 0.000 0.844 28 S HN 0.473 nan 8.310 nan 0.000 0.459 29 L N 1.512 122.541 121.223 -0.324 0.000 2.046 29 L HA -0.144 4.197 4.340 0.002 0.000 0.208 29 L C 2.635 179.506 176.870 0.003 0.000 1.077 29 L CA 1.492 56.249 54.840 -0.139 0.000 0.747 29 L CB -0.673 41.336 42.059 -0.084 0.000 0.896 29 L HN 0.501 nan 8.230 nan 0.000 0.432 30 E N -0.873 119.300 120.200 -0.044 0.000 2.478 30 E HA -0.120 4.231 4.350 0.002 0.000 0.198 30 E C 1.764 178.339 176.600 -0.043 0.000 1.046 30 E CA 0.942 57.334 56.400 -0.014 0.000 0.870 30 E CB -0.059 29.631 29.700 -0.016 0.000 0.818 30 E HN 0.267 nan 8.360 nan 0.000 0.527 31 S N 0.147 115.764 115.700 -0.137 0.000 2.496 31 S HA 0.090 4.561 4.470 0.002 0.000 0.224 31 S C 0.081 174.529 174.600 -0.253 0.000 0.996 31 S CA -0.081 57.997 58.200 -0.203 0.000 0.927 31 S CB -0.212 62.825 63.200 -0.271 0.000 0.774 31 S HN 0.197 nan 8.310 nan 0.000 0.524 32 F N 2.286 122.150 119.950 -0.143 0.000 2.572 32 F HA 0.048 4.576 4.527 0.001 0.000 0.370 32 F C 1.993 177.761 175.800 -0.052 0.000 1.103 32 F CA 0.165 58.107 58.000 -0.097 0.000 1.286 32 F CB 0.166 39.106 39.000 -0.101 0.000 1.105 32 F HN -0.048 nan 8.300 nan 0.000 0.583 33 T N 1.504 116.142 114.554 0.140 0.000 2.684 33 T HA -0.174 4.177 4.350 0.002 0.000 0.267 33 T C 0.275 175.028 174.700 0.088 0.000 1.036 33 T CA 1.919 64.065 62.100 0.077 0.000 1.148 33 T CB -0.506 68.400 68.868 0.062 0.000 0.863 33 T HN 0.747 nan 8.240 nan 0.000 0.436 34 N N -0.629 118.145 118.700 0.123 0.000 2.934 34 N HA 0.407 5.148 4.740 0.002 0.000 0.253 34 N C -1.067 174.516 175.510 0.121 0.000 1.466 34 N CA -1.093 52.026 53.050 0.116 0.000 0.858 34 N CB 1.109 39.652 38.487 0.093 0.000 1.459 34 N HN -0.113 nan 8.380 nan 0.000 0.532 35 R N -0.559 120.009 120.500 0.113 0.000 2.776 35 R HA 0.293 4.634 4.340 0.002 0.000 0.391 35 R C -0.917 175.467 176.300 0.141 0.000 1.116 35 R CA -0.500 55.628 56.100 0.046 0.000 1.056 35 R CB -0.139 30.140 30.300 -0.034 0.000 1.369 35 R HN 0.372 nan 8.270 nan 0.000 0.590 36 F N 1.391 121.357 119.950 0.026 0.000 2.450 36 F HA -0.033 4.495 4.527 0.001 0.000 0.339 36 F C 1.484 177.338 175.800 0.090 0.000 1.146 36 F CA -0.891 57.151 58.000 0.070 0.000 1.267 36 F CB 0.542 39.580 39.000 0.063 0.000 1.178 36 F HN 0.203 nan 8.300 nan 0.000 0.585 37 Y N 0.550 120.426 120.300 -0.707 0.000 2.421 37 Y HA -0.018 4.533 4.550 0.001 0.000 0.292 37 Y C 1.547 177.287 175.900 -0.268 0.000 1.136 37 Y CA 1.304 59.099 58.100 -0.509 0.000 1.255 37 Y CB -1.975 35.990 38.460 -0.826 0.000 0.991 37 Y HN 0.469 nan 8.280 nan 0.000 0.552 38 T N -2.061 112.125 114.554 -0.614 0.000 3.134 38 T HA 0.256 4.607 4.350 0.002 0.000 0.260 38 T C 0.509 175.172 174.700 -0.062 0.000 1.027 38 T CA 0.104 61.965 62.100 -0.399 0.000 0.913 38 T CB -0.811 67.735 68.868 -0.537 0.000 1.046 38 T HN 0.461 nan 8.240 nan 0.000 0.553 39 T N -0.903 113.680 114.554 0.048 0.000 2.944 39 T HA 0.427 4.778 4.350 0.002 0.000 0.284 39 T C 1.638 176.368 174.700 0.050 0.000 1.010 39 T CA 0.079 62.227 62.100 0.080 0.000 1.025 39 T CB 1.582 70.532 68.868 0.137 0.000 1.079 39 T HN 0.152 nan 8.240 nan 0.000 0.516 40 T N -0.596 113.989 114.554 0.052 0.000 2.788 40 T HA -0.115 4.236 4.350 0.002 0.000 0.268 40 T C 2.005 176.741 174.700 0.060 0.000 1.044 40 T CA 1.403 63.533 62.100 0.050 0.000 1.139 40 T CB -1.026 67.874 68.868 0.054 0.000 0.867 40 T HN 0.544 nan 8.240 nan 0.000 0.454 41 S N 1.521 117.271 115.700 0.083 0.000 2.402 41 S HA 0.110 4.581 4.470 0.002 0.000 0.229 41 S C 2.423 176.990 174.600 -0.055 0.000 1.021 41 S CA 0.813 59.076 58.200 0.104 0.000 0.974 41 S CB -1.003 62.311 63.200 0.189 0.000 0.800 41 S HN 0.755 nan 8.310 nan 0.000 0.484 42 G N 1.501 110.294 108.800 -0.013 0.000 2.422 42 G HA2 -0.017 3.944 3.960 0.002 0.000 0.218 42 G HA3 -0.017 3.944 3.960 0.002 0.000 0.218 42 G C 1.523 176.375 174.900 -0.081 0.000 1.146 42 G CA 0.805 45.871 45.100 -0.056 0.000 0.769 42 G HN 0.582 nan 8.290 nan 0.000 0.547 43 A N -0.026 122.776 122.820 -0.030 0.000 1.898 43 A HA -0.017 4.304 4.320 0.002 0.000 0.216 43 A C 2.360 179.919 177.584 -0.042 0.000 1.181 43 A CA 1.650 53.680 52.037 -0.013 0.000 0.620 43 A CB -0.312 18.699 19.000 0.018 0.000 0.819 43 A HN 0.304 nan 8.150 nan 0.000 0.442 44 Q N -0.558 119.215 119.800 -0.045 0.000 2.167 44 Q HA -0.079 4.262 4.340 0.002 0.000 0.202 44 Q C 2.372 178.263 176.000 -0.182 0.000 0.970 44 Q CA 1.344 57.150 55.803 0.005 0.000 0.855 44 Q CB -0.505 28.337 28.738 0.173 0.000 0.911 44 Q HN 0.666 nan 8.270 nan 0.000 0.438 45 A N 0.421 122.866 122.820 -0.626 0.000 1.933 45 A HA -0.164 4.157 4.320 0.002 0.000 0.218 45 A C 2.347 179.780 177.584 -0.252 0.000 1.175 45 A CA 1.767 53.263 52.037 -0.901 0.000 0.628 45 A CB -0.584 17.817 19.000 -0.999 0.000 0.814 45 A HN 0.345 nan 8.150 nan 0.000 0.444 46 S N -0.162 115.443 115.700 -0.159 0.000 2.359 46 S HA -0.207 4.264 4.470 0.002 0.000 0.224 46 S C 1.688 176.257 174.600 -0.051 0.000 1.035 46 S CA 1.827 59.975 58.200 -0.086 0.000 1.018 46 S CB -0.517 62.661 63.200 -0.037 0.000 0.876 46 S HN 0.566 nan 8.310 nan 0.000 0.448 47 D N -0.093 120.305 120.400 -0.004 0.000 2.117 47 D HA -0.105 4.536 4.640 0.002 0.000 0.197 47 D C 1.351 177.691 176.300 0.067 0.000 0.987 47 D CA 1.036 55.054 54.000 0.029 0.000 0.829 47 D CB -0.535 40.303 40.800 0.064 0.000 0.961 47 D HN 0.670 nan 8.370 nan 0.000 0.460 48 W N 1.313 122.590 121.300 -0.038 0.000 2.355 48 W HA -0.131 4.529 4.660 0.001 0.000 0.309 48 W C 2.103 178.578 176.519 -0.074 0.000 1.206 48 W CA 1.243 58.604 57.345 0.027 0.000 1.284 48 W CB -0.294 29.293 29.460 0.211 0.000 1.145 48 W HN -0.113 nan 8.180 nan 0.000 0.502 49 I N 0.521 121.150 120.570 0.099 0.000 2.252 49 I HA -0.288 3.883 4.170 0.002 0.000 0.245 49 I C 2.622 178.419 176.117 -0.533 0.000 1.102 49 I CA 1.381 62.496 61.300 -0.309 0.000 1.385 49 I CB -1.077 36.672 38.000 -0.418 0.000 1.064 49 I HN 0.087 nan 8.210 nan 0.000 0.414 50 A N 0.101 122.730 122.820 -0.319 0.000 1.902 50 A HA -0.202 4.119 4.320 0.002 0.000 0.217 50 A C 2.489 179.999 177.584 -0.124 0.000 1.181 50 A CA 2.208 54.133 52.037 -0.187 0.000 0.623 50 A CB -0.726 18.220 19.000 -0.089 0.000 0.818 50 A HN 0.380 nan 8.150 nan 0.000 0.443 51 S N -0.641 114.958 115.700 -0.169 0.000 2.368 51 S HA -0.162 4.309 4.470 0.002 0.000 0.225 51 S C 1.998 176.472 174.600 -0.210 0.000 1.030 51 S CA 1.617 59.714 58.200 -0.171 0.000 0.999 51 S CB -0.258 62.820 63.200 -0.204 0.000 0.844 51 S HN 0.720 nan 8.310 nan 0.000 0.459 52 E N 0.463 120.443 120.200 -0.366 0.000 2.051 52 E HA -0.131 4.220 4.350 0.002 0.000 0.192 52 E C 1.582 178.209 176.600 0.044 0.000 0.991 52 E CA 1.323 57.551 56.400 -0.287 0.000 0.799 52 E CB -0.254 29.142 29.700 -0.505 0.000 0.748 52 E HN 0.546 nan 8.360 nan 0.000 0.449 53 W N 0.736 121.939 121.300 -0.163 0.000 2.402 53 W HA 0.002 4.663 4.660 0.002 0.000 0.286 53 W C 2.364 178.821 176.519 -0.103 0.000 1.221 53 W CA 0.936 58.208 57.345 -0.121 0.000 1.257 53 W CB -1.206 28.206 29.460 -0.079 0.000 1.120 53 W HN 0.288 nan 8.180 nan 0.000 0.551 54 Q N 0.779 120.660 119.800 0.135 0.000 2.084 54 Q HA -0.117 4.224 4.340 0.002 0.000 0.202 54 Q C 2.237 178.244 176.000 0.012 0.000 0.978 54 Q CA 2.628 58.465 55.803 0.057 0.000 0.844 54 Q CB -0.754 28.000 28.738 0.028 0.000 0.898 54 Q HN 0.091 nan 8.270 nan 0.000 0.426 55 A N 0.015 122.827 122.820 -0.012 0.000 1.902 55 A HA -0.102 4.218 4.320 0.002 0.000 0.217 55 A C 2.130 179.693 177.584 -0.035 0.000 1.181 55 A CA 1.346 53.363 52.037 -0.033 0.000 0.623 55 A CB -0.715 18.250 19.000 -0.059 0.000 0.818 55 A HN 0.455 nan 8.150 nan 0.000 0.443 56 L N 0.114 121.317 121.223 -0.032 0.000 2.093 56 L HA -0.140 4.201 4.340 0.002 0.000 0.208 56 L C 2.922 179.744 176.870 -0.080 0.000 1.085 56 L CA 1.515 56.315 54.840 -0.068 0.000 0.755 56 L CB -0.281 41.720 42.059 -0.097 0.000 0.904 56 L HN 0.606 nan 8.230 nan 0.000 0.435 57 S N -0.209 115.455 115.700 -0.061 0.000 2.489 57 S HA -0.025 4.446 4.470 0.002 0.000 0.228 57 S C 2.064 176.646 174.600 -0.030 0.000 0.995 57 S CA 0.592 58.761 58.200 -0.053 0.000 0.934 57 S CB -0.007 63.184 63.200 -0.014 0.000 0.771 57 S HN 0.314 nan 8.310 nan 0.000 0.522 58 A N 1.219 124.024 122.820 -0.026 0.000 1.972 58 A HA 0.106 4.427 4.320 0.002 0.000 0.219 58 A C 2.134 179.708 177.584 -0.016 0.000 1.169 58 A CA 1.597 53.625 52.037 -0.015 0.000 0.635 58 A CB -0.644 18.346 19.000 -0.017 0.000 0.810 58 A HN 0.572 nan 8.150 nan 0.000 0.446 59 S N -1.241 114.445 115.700 -0.025 0.000 2.602 59 S HA 0.326 4.797 4.470 0.002 0.000 0.240 59 S C -0.183 174.403 174.600 -0.023 0.000 0.992 59 S CA -0.484 57.703 58.200 -0.022 0.000 0.971 59 S CB -0.049 63.136 63.200 -0.025 0.000 0.855 59 S HN 0.362 nan 8.310 nan 0.000 0.481 60 L N 3.748 124.957 121.223 -0.025 0.000 2.265 60 L HA 0.507 4.848 4.340 0.002 0.000 0.288 60 L C -2.791 174.071 176.870 -0.014 0.000 1.058 60 L CA -2.075 52.751 54.840 -0.023 0.000 0.809 60 L CB 0.224 42.263 42.059 -0.033 0.000 1.179 60 L HN -0.134 nan 8.230 nan 0.000 0.429 61 P HA 0.216 nan 4.420 nan 0.000 0.268 61 P C -0.465 176.825 177.300 -0.018 0.000 1.205 61 P CA 0.165 63.255 63.100 -0.017 0.000 0.771 61 P CB 0.371 32.059 31.700 -0.021 0.000 0.858 62 N N -1.441 117.254 118.700 -0.009 0.000 2.782 62 N HA -0.169 4.572 4.740 0.002 0.000 0.251 62 N C -0.356 175.166 175.510 0.019 0.000 1.101 62 N CA 1.263 54.310 53.050 -0.005 0.000 0.764 62 N CB -1.490 36.976 38.487 -0.034 0.000 1.122 62 N HN 0.580 nan 8.380 nan 0.000 0.561 63 A N 0.035 122.873 122.820 0.029 0.000 2.340 63 A HA 0.761 5.082 4.320 0.002 0.000 0.331 63 A C 0.160 177.786 177.584 0.071 0.000 1.140 63 A CA -0.078 51.994 52.037 0.059 0.000 0.801 63 A CB 1.957 20.979 19.000 0.036 0.000 1.234 63 A HN 0.226 nan 8.150 nan 0.000 0.469 64 S N 0.837 116.603 115.700 0.111 0.000 2.540 64 S HA 0.642 5.113 4.470 0.002 0.000 0.275 64 S C -1.427 173.261 174.600 0.146 0.000 1.123 64 S CA -0.429 57.838 58.200 0.111 0.000 0.907 64 S CB 1.443 64.709 63.200 0.110 0.000 1.081 64 S HN 0.972 nan 8.310 nan 0.000 0.476 65 V N 4.944 124.937 119.914 0.132 0.000 2.448 65 V HA 0.606 4.727 4.120 0.002 0.000 0.295 65 V C -0.383 175.787 176.094 0.128 0.000 1.025 65 V CA -0.572 61.829 62.300 0.168 0.000 0.859 65 V CB 1.515 33.440 31.823 0.169 0.000 0.988 65 V HN 0.891 nan 8.190 nan 0.000 0.431 66 K N 3.653 124.138 120.400 0.141 0.000 2.444 66 K HA 0.696 5.017 4.320 0.002 0.000 0.252 66 K C -1.273 175.375 176.600 0.080 0.000 0.993 66 K CA -0.992 55.352 56.287 0.094 0.000 0.847 66 K CB 2.803 35.358 32.500 0.091 0.000 1.340 66 K HN 0.551 nan 8.250 nan 0.000 0.446 67 Q N 1.221 121.045 119.800 0.040 0.000 2.325 67 Q HA 0.353 4.694 4.340 0.002 0.000 0.270 67 Q C -1.133 174.859 176.000 -0.013 0.000 1.020 67 Q CA -0.789 55.026 55.803 0.019 0.000 0.785 67 Q CB 2.381 31.120 28.738 0.002 0.000 1.259 67 Q HN 0.246 nan 8.270 nan 0.000 0.452 68 V N 2.285 122.179 119.914 -0.034 0.000 2.432 68 V HA 0.247 4.368 4.120 0.002 0.000 0.275 68 V C 0.103 175.995 176.094 -0.336 0.000 1.043 68 V CA -0.311 61.899 62.300 -0.150 0.000 0.925 68 V CB 1.542 33.290 31.823 -0.125 0.000 0.985 68 V HN 0.741 nan 8.190 nan 0.000 0.466 69 S N 3.374 118.883 115.700 -0.319 0.000 2.601 69 S HA 0.521 4.992 4.470 0.002 0.000 0.271 69 S C -0.511 173.745 174.600 -0.573 0.000 1.305 69 S CA -0.330 57.667 58.200 -0.340 0.000 1.022 69 S CB 0.421 63.512 63.200 -0.182 0.000 0.940 69 S HN 0.823 nan 8.310 nan 0.000 0.525 70 H N -0.249 118.674 119.070 -0.246 0.000 2.747 70 H HA 0.428 4.985 4.556 0.001 0.000 0.371 70 H C -0.274 174.778 175.328 -0.461 0.000 1.161 70 H CA -0.777 55.051 56.048 -0.368 0.000 1.167 70 H CB 1.309 30.738 29.762 -0.556 0.000 1.732 70 H HN 0.581 nan 8.280 nan 0.000 0.544 71 S N 1.047 116.636 115.700 -0.185 0.000 2.505 71 S HA 0.420 4.891 4.470 0.002 0.000 0.276 71 S C 1.268 175.780 174.600 -0.147 0.000 1.274 71 S CA 0.124 58.238 58.200 -0.143 0.000 1.053 71 S CB 0.538 63.708 63.200 -0.050 0.000 0.919 71 S HN 1.187 nan 8.310 nan 0.000 0.490 72 G N 1.581 110.319 108.800 -0.103 0.000 2.176 72 G HA2 -0.160 3.801 3.960 0.002 0.000 0.232 72 G HA3 -0.160 3.801 3.960 0.002 0.000 0.232 72 G C -0.278 174.679 174.900 0.094 0.000 0.986 72 G CA 0.241 45.354 45.100 0.020 0.000 0.643 72 G HN 1.694 nan 8.290 nan 0.000 0.522 73 Y N -3.008 117.297 120.300 0.010 0.000 2.624 73 Y HA 0.751 5.302 4.550 0.002 0.000 0.334 73 Y C 0.178 176.069 175.900 -0.014 0.000 1.155 73 Y CA -1.141 56.922 58.100 -0.061 0.000 1.046 73 Y CB 0.220 38.614 38.460 -0.110 0.000 1.316 73 Y HN -0.179 nan 8.280 nan 0.000 0.457 74 N N -0.014 118.763 118.700 0.129 0.000 2.392 74 N HA -0.015 4.726 4.740 0.002 0.000 0.177 74 N C -0.229 175.353 175.510 0.120 0.000 1.066 74 N CA 0.293 53.380 53.050 0.061 0.000 0.895 74 N CB 0.305 38.809 38.487 0.029 0.000 0.988 74 N HN 0.795 nan 8.380 nan 0.000 0.457 75 Q N 1.394 121.357 119.800 0.270 0.000 2.313 75 Q HA 0.097 4.438 4.340 0.002 0.000 0.266 75 Q C -0.796 175.385 176.000 0.301 0.000 0.989 75 Q CA 0.244 56.190 55.803 0.238 0.000 0.890 75 Q CB 0.546 29.418 28.738 0.223 0.000 1.200 75 Q HN -0.019 nan 8.270 nan 0.000 0.396 76 K N 1.829 122.337 120.400 0.179 0.000 2.138 76 K HA 0.355 4.676 4.320 0.002 0.000 0.263 76 K C -0.705 176.014 176.600 0.199 0.000 0.965 76 K CA -0.595 55.791 56.287 0.166 0.000 0.868 76 K CB 1.791 34.315 32.500 0.040 0.000 1.083 76 K HN 0.497 nan 8.250 nan 0.000 0.443 77 S N 1.153 117.034 115.700 0.302 0.000 2.565 77 S HA 0.185 4.656 4.470 0.002 0.000 0.276 77 S C -0.162 174.502 174.600 0.108 0.000 1.326 77 S CA -0.840 57.511 58.200 0.253 0.000 1.045 77 S CB 0.765 64.219 63.200 0.424 0.000 0.918 77 S HN 0.257 nan 8.310 nan 0.000 0.505 78 V N 3.423 123.356 119.914 0.032 0.000 2.427 78 V HA 0.501 4.622 4.120 0.002 0.000 0.286 78 V C -0.308 175.895 176.094 0.182 0.000 1.034 78 V CA -0.580 61.725 62.300 0.008 0.000 0.893 78 V CB 1.442 33.106 31.823 -0.265 0.000 0.982 78 V HN 0.639 nan 8.190 nan 0.000 0.452 79 V N 5.630 125.701 119.914 0.261 0.000 2.525 79 V HA 0.473 4.594 4.120 0.002 0.000 0.299 79 V C -0.260 176.079 176.094 0.408 0.000 1.034 79 V CA -0.419 62.096 62.300 0.358 0.000 0.863 79 V CB 1.744 33.727 31.823 0.266 0.000 0.999 79 V HN 0.924 nan 8.190 nan 0.000 0.423 80 M N 5.061 124.961 119.600 0.500 0.000 2.238 80 M HA 0.663 5.144 4.480 0.002 0.000 0.350 80 M C -0.145 176.415 176.300 0.433 0.000 1.138 80 M CA -0.072 55.463 55.300 0.391 0.000 1.040 80 M CB 1.731 34.475 32.600 0.239 0.000 1.639 80 M HN 0.864 nan 8.290 nan 0.000 0.451 81 T N 2.878 117.646 114.554 0.357 0.000 2.887 81 T HA 0.719 5.070 4.350 0.002 0.000 0.288 81 T C -0.529 174.343 174.700 0.287 0.000 1.021 81 T CA -0.799 61.540 62.100 0.398 0.000 1.000 81 T CB 1.398 70.543 68.868 0.463 0.000 1.034 81 T HN 0.640 nan 8.240 nan 0.000 0.467 82 I N 2.014 122.724 120.570 0.234 0.000 2.418 82 I HA 0.309 4.480 4.170 0.002 0.000 0.287 82 I C 0.168 176.248 176.117 -0.061 0.000 1.008 82 I CA -0.840 60.514 61.300 0.091 0.000 1.104 82 I CB 2.182 40.243 38.000 0.101 0.000 1.264 82 I HN 0.662 nan 8.210 nan 0.000 0.438 83 T N 4.597 119.101 114.554 -0.083 0.000 2.851 83 T HA 0.285 4.635 4.350 0.002 0.000 0.298 83 T C 0.628 175.187 174.700 -0.236 0.000 0.977 83 T CA -0.378 61.613 62.100 -0.181 0.000 1.126 83 T CB 1.075 69.888 68.868 -0.091 0.000 0.916 83 T HN 0.773 nan 8.240 nan 0.000 0.529 84 G N 1.102 109.705 108.800 -0.328 0.000 2.527 84 G HA2 0.314 4.275 3.960 0.002 0.000 0.248 84 G HA3 0.314 4.275 3.960 0.002 0.000 0.248 84 G C 1.038 175.815 174.900 -0.206 0.000 1.231 84 G CA -0.401 44.526 45.100 -0.288 0.000 0.838 84 G HN 0.765 nan 8.290 nan 0.000 0.570 85 S N -0.300 115.290 115.700 -0.183 0.000 2.528 85 S HA 0.102 4.573 4.470 0.002 0.000 0.219 85 S C 1.259 175.792 174.600 -0.111 0.000 0.985 85 S CA 0.794 58.914 58.200 -0.132 0.000 0.914 85 S CB 0.329 63.455 63.200 -0.123 0.000 0.776 85 S HN 0.477 nan 8.310 nan 0.000 0.526 86 E N 0.730 120.857 120.200 -0.122 0.000 2.489 86 E HA 0.496 4.846 4.350 0.002 0.000 0.208 86 E C 0.287 176.827 176.600 -0.101 0.000 0.814 86 E CA 0.713 57.055 56.400 -0.096 0.000 1.348 86 E CB 1.131 30.781 29.700 -0.083 0.000 1.334 86 E HN 0.445 nan 8.360 nan 0.000 0.672 87 A N 1.408 124.148 122.820 -0.133 0.000 3.258 87 A HA 0.366 4.686 4.320 0.002 0.000 0.318 87 A C -2.115 175.343 177.584 -0.209 0.000 0.990 87 A CA -1.004 50.951 52.037 -0.137 0.000 0.885 87 A CB 0.391 19.318 19.000 -0.121 0.000 1.090 87 A HN -0.058 nan 8.150 nan 0.000 0.479 88 P HA -0.150 nan 4.420 nan 0.000 0.226 88 P C 0.541 177.629 177.300 -0.353 0.000 1.153 88 P CA 1.110 64.026 63.100 -0.307 0.000 0.777 88 P CB 0.099 31.685 31.700 -0.190 0.000 0.794 89 D N -0.368 119.925 120.400 -0.178 0.000 2.317 89 D HA -0.070 4.571 4.640 0.002 0.000 0.211 89 D C 0.231 176.523 176.300 -0.013 0.000 0.966 89 D CA 0.401 54.382 54.000 -0.033 0.000 0.876 89 D CB -0.123 40.684 40.800 0.011 0.000 0.927 89 D HN 0.269 nan 8.370 nan 0.000 0.519 90 E N -0.125 119.966 120.200 -0.181 0.000 2.174 90 E HA 0.313 4.664 4.350 0.002 0.000 0.282 90 E C -1.277 175.162 176.600 -0.270 0.000 0.992 90 E CA -0.572 55.763 56.400 -0.109 0.000 0.803 90 E CB 1.031 30.663 29.700 -0.114 0.000 1.090 90 E HN 0.138 nan 8.360 nan 0.000 0.396 91 W N 3.513 124.770 121.300 -0.071 0.000 2.632 91 W HA 0.377 5.038 4.660 0.001 0.000 0.328 91 W C -0.654 175.768 176.519 -0.162 0.000 1.044 91 W CA -0.655 56.638 57.345 -0.087 0.000 1.225 91 W CB 1.048 30.501 29.460 -0.011 0.000 1.396 91 W HN 0.274 nan 8.180 nan 0.000 0.499 92 I N 4.291 124.869 120.570 0.014 0.000 2.336 92 I HA 0.353 4.524 4.170 0.002 0.000 0.292 92 I C -0.227 175.844 176.117 -0.076 0.000 0.991 92 I CA -1.217 60.020 61.300 -0.104 0.000 1.227 92 I CB 0.811 38.662 38.000 -0.249 0.000 1.366 92 I HN 0.024 nan 8.210 nan 0.000 0.466 93 V N 7.572 127.420 119.914 -0.110 0.000 2.513 93 V HA 0.548 4.668 4.120 0.002 0.000 0.299 93 V C -0.128 175.969 176.094 0.005 0.000 1.035 93 V CA -0.699 61.489 62.300 -0.186 0.000 0.889 93 V CB 2.701 34.174 31.823 -0.583 0.000 0.988 93 V HN 0.606 nan 8.190 nan 0.000 0.440 94 I N 2.916 123.479 120.570 -0.011 0.000 2.619 94 I HA 0.899 5.070 4.170 0.002 0.000 0.292 94 I C -0.063 176.136 176.117 0.138 0.000 1.100 94 I CA 0.019 61.391 61.300 0.119 0.000 1.043 94 I CB 2.048 40.167 38.000 0.198 0.000 1.239 94 I HN 0.783 nan 8.210 nan 0.000 0.420 95 G N 3.716 112.642 108.800 0.210 0.000 2.608 95 G HA2 0.734 4.695 3.960 0.002 0.000 0.291 95 G HA3 0.734 4.695 3.960 0.002 0.000 0.291 95 G C -1.464 173.607 174.900 0.285 0.000 1.425 95 G CA -0.264 44.959 45.100 0.207 0.000 0.787 95 G HN 0.945 nan 8.290 nan 0.000 0.484 96 G N -1.637 107.304 108.800 0.236 0.000 2.687 96 G HA2 0.694 4.655 3.960 0.002 0.000 0.291 96 G HA3 0.694 4.655 3.960 0.002 0.000 0.291 96 G C -1.328 173.773 174.900 0.335 0.000 1.420 96 G CA -0.472 44.807 45.100 0.299 0.000 0.796 96 G HN 1.340 nan 8.290 nan 0.000 0.485 97 H N -1.452 117.780 119.070 0.271 0.000 2.479 97 H HA 0.581 5.138 4.556 0.002 0.000 0.335 97 H C 0.777 176.177 175.328 0.120 0.000 1.142 97 H CA -0.946 55.241 56.048 0.231 0.000 1.234 97 H CB 1.630 31.512 29.762 0.201 0.000 1.503 97 H HN 0.468 nan 8.280 nan 0.000 0.510 98 L N -1.205 120.110 121.223 0.152 0.000 2.585 98 L HA 0.232 4.573 4.340 0.002 0.000 0.226 98 L C 0.018 176.925 176.870 0.062 0.000 1.113 98 L CA -0.220 54.642 54.840 0.037 0.000 0.876 98 L CB -0.681 41.370 42.059 -0.014 0.000 1.072 98 L HN 0.694 nan 8.230 nan 0.000 0.468 99 D N 0.482 120.999 120.400 0.194 0.000 2.340 99 D HA 0.504 5.145 4.640 0.002 0.000 0.251 99 D C -0.025 176.412 176.300 0.227 0.000 1.080 99 D CA 0.028 54.123 54.000 0.158 0.000 0.971 99 D CB 1.598 42.443 40.800 0.075 0.000 1.137 99 D HN 0.259 nan 8.370 nan 0.000 0.475 100 S N -1.015 114.803 115.700 0.197 0.000 2.627 100 S HA 0.704 5.175 4.470 0.002 0.000 0.283 100 S C -0.661 174.101 174.600 0.270 0.000 1.127 100 S CA -0.772 57.558 58.200 0.217 0.000 0.863 100 S CB 2.088 65.379 63.200 0.151 0.000 1.121 100 S HN 0.703 nan 8.310 nan 0.000 0.479 101 T N 0.126 114.798 114.554 0.197 0.000 2.853 101 T HA 0.566 4.917 4.350 0.002 0.000 0.311 101 T C -0.379 174.336 174.700 0.025 0.000 1.307 101 T CA -0.584 61.586 62.100 0.117 0.000 1.019 101 T CB 1.150 70.081 68.868 0.105 0.000 1.264 101 T HN 1.071 nan 8.240 nan 0.000 0.497 102 I N 0.428 120.958 120.570 -0.067 0.000 3.947 102 I HA 0.738 4.909 4.170 0.002 0.000 0.327 102 I C 0.567 176.646 176.117 -0.064 0.000 1.519 102 I CA -0.488 60.797 61.300 -0.026 0.000 1.122 102 I CB 0.143 38.130 38.000 -0.022 0.000 1.146 102 I HN 0.877 nan 8.210 nan 0.000 0.442 103 G N 1.549 110.274 108.800 -0.126 0.000 2.361 103 G HA2 -0.062 3.899 3.960 0.002 0.000 0.331 103 G HA3 -0.062 3.899 3.960 0.002 0.000 0.331 103 G C 0.228 175.045 174.900 -0.138 0.000 1.324 103 G CA -0.079 44.961 45.100 -0.099 0.000 0.984 103 G HN 0.266 nan 8.290 nan 0.000 0.586 104 S N -1.091 114.544 115.700 -0.108 0.000 2.447 104 S HA -0.069 4.402 4.470 0.002 0.000 0.233 104 S C 1.195 175.620 174.600 -0.292 0.000 1.006 104 S CA 1.780 59.888 58.200 -0.154 0.000 0.957 104 S CB -0.305 62.765 63.200 -0.217 0.000 0.773 104 S HN 0.679 nan 8.310 nan 0.000 0.507 105 H N 1.372 120.380 119.070 -0.104 0.000 2.519 105 H HA 0.256 4.813 4.556 0.002 0.000 0.289 105 H C -0.033 175.152 175.328 -0.239 0.000 1.040 105 H CA 0.184 56.164 56.048 -0.113 0.000 1.165 105 H CB -0.354 29.367 29.762 -0.069 0.000 1.462 105 H HN 0.354 nan 8.280 nan 0.000 0.555 106 T N 3.176 117.464 114.554 -0.443 0.000 2.905 106 T HA -0.005 4.345 4.350 0.002 0.000 0.299 106 T C 0.872 175.285 174.700 -0.478 0.000 1.024 106 T CA 0.329 62.048 62.100 -0.634 0.000 1.151 106 T CB 0.265 68.358 68.868 -1.291 0.000 0.987 106 T HN 0.646 nan 8.240 nan 0.000 0.535 107 N N 1.096 119.668 118.700 -0.214 0.000 3.229 107 N HA 0.358 5.099 4.740 0.002 0.000 0.315 107 N C 0.609 176.109 175.510 -0.017 0.000 1.520 107 N CA -0.936 52.076 53.050 -0.063 0.000 0.769 107 N CB 0.364 38.839 38.487 -0.019 0.000 1.766 107 N HN 0.249 nan 8.380 nan 0.000 0.618 108 E N -1.086 119.126 120.200 0.019 0.000 2.130 108 E HA -0.235 4.116 4.350 0.002 0.000 0.196 108 E C 1.088 177.701 176.600 0.023 0.000 0.998 108 E CA 2.066 58.486 56.400 0.034 0.000 0.806 108 E CB -0.103 29.616 29.700 0.032 0.000 0.738 108 E HN 0.730 nan 8.360 nan 0.000 0.459 109 Q N -1.143 118.660 119.800 0.005 0.000 2.319 109 Q HA 0.282 4.623 4.340 0.002 0.000 0.202 109 Q C 0.154 176.149 176.000 -0.007 0.000 0.896 109 Q CA -0.014 55.790 55.803 0.003 0.000 0.942 109 Q CB 0.452 29.188 28.738 -0.003 0.000 1.083 109 Q HN -0.148 nan 8.270 nan 0.000 0.510 110 S N 0.730 116.415 115.700 -0.025 0.000 2.549 110 S HA 0.178 4.649 4.470 0.002 0.000 0.286 110 S C -0.131 174.460 174.600 -0.016 0.000 1.314 110 S CA -0.540 57.636 58.200 -0.040 0.000 1.062 110 S CB 0.985 64.127 63.200 -0.096 0.000 0.865 110 S HN 0.227 nan 8.310 nan 0.000 0.498 111 V N 3.106 123.013 119.914 -0.011 0.000 2.353 111 V HA 0.521 4.642 4.120 0.002 0.000 0.264 111 V C 0.352 176.452 176.094 0.010 0.000 1.049 111 V CA -0.352 61.950 62.300 0.004 0.000 0.896 111 V CB 0.361 32.184 31.823 0.001 0.000 1.025 111 V HN 0.956 nan 8.190 nan 0.000 0.475 112 A N 7.672 130.509 122.820 0.028 0.000 3.030 112 A HA 0.614 4.935 4.320 0.002 0.000 0.335 112 A C -1.458 176.161 177.584 0.058 0.000 1.089 112 A CA -1.115 50.949 52.037 0.044 0.000 0.807 112 A CB 0.826 19.858 19.000 0.055 0.000 1.099 112 A HN 0.578 nan 8.150 nan 0.000 0.474 113 P HA -0.103 nan 4.420 nan 0.000 0.219 113 P C 1.211 178.536 177.300 0.041 0.000 1.146 113 P CA 1.813 64.934 63.100 0.036 0.000 0.808 113 P CB 0.008 31.718 31.700 0.016 0.000 0.779 114 G N -0.023 108.808 108.800 0.052 0.000 2.341 114 G HA2 -0.250 3.711 3.960 0.002 0.000 0.292 114 G HA3 -0.250 3.711 3.960 0.002 0.000 0.292 114 G C 1.092 176.003 174.900 0.018 0.000 1.021 114 G CA 0.435 45.568 45.100 0.055 0.000 0.905 114 G HN 0.568 nan 8.290 nan 0.000 0.508 115 A N -0.644 122.181 122.820 0.008 0.000 1.872 115 A HA 0.098 4.418 4.320 0.002 0.000 0.214 115 A C 2.097 179.674 177.584 -0.011 0.000 1.187 115 A CA 2.205 54.242 52.037 -0.001 0.000 0.614 115 A CB -0.212 18.789 19.000 0.002 0.000 0.826 115 A HN 0.471 nan 8.150 nan 0.000 0.442 116 D N -0.429 119.959 120.400 -0.021 0.000 2.162 116 D HA -0.046 4.595 4.640 0.002 0.000 0.205 116 D C -0.168 176.098 176.300 -0.057 0.000 0.964 116 D CA 0.831 54.806 54.000 -0.042 0.000 0.847 116 D CB -0.034 40.733 40.800 -0.055 0.000 0.988 116 D HN 0.263 nan 8.370 nan 0.000 0.480 117 D N 0.105 120.486 120.400 -0.033 0.000 2.485 117 D HA 0.161 4.802 4.640 0.002 0.000 0.229 117 D C -1.144 175.160 176.300 0.006 0.000 1.101 117 D CA -0.290 53.711 54.000 0.003 0.000 0.906 117 D CB 0.461 41.288 40.800 0.045 0.000 1.019 117 D HN -0.154 nan 8.370 nan 0.000 0.516 118 D N 2.045 122.342 120.400 -0.172 0.000 2.819 118 D HA 0.266 4.907 4.640 0.002 0.000 0.326 118 D C 1.199 177.402 176.300 -0.163 0.000 1.408 118 D CA -0.220 53.612 54.000 -0.279 0.000 0.811 118 D CB 0.373 40.735 40.800 -0.729 0.000 1.148 118 D HN 0.282 nan 8.370 nan 0.000 0.457 119 A N -0.284 122.491 122.820 -0.075 0.000 1.972 119 A HA -0.148 4.173 4.320 0.002 0.000 0.219 119 A C 2.220 179.805 177.584 0.001 0.000 1.169 119 A CA 1.934 53.959 52.037 -0.022 0.000 0.635 119 A CB -0.474 18.523 19.000 -0.006 0.000 0.810 119 A HN 0.392 nan 8.150 nan 0.000 0.446 120 S N -0.501 115.186 115.700 -0.022 0.000 2.383 120 S HA 0.009 4.480 4.470 0.002 0.000 0.227 120 S C 1.988 176.585 174.600 -0.005 0.000 1.026 120 S CA 1.364 59.555 58.200 -0.014 0.000 0.981 120 S CB -1.007 62.162 63.200 -0.052 0.000 0.818 120 S HN 0.622 nan 8.310 nan 0.000 0.472 121 G N 1.980 110.767 108.800 -0.022 0.000 2.394 121 G HA2 0.014 3.975 3.960 0.002 0.000 0.215 121 G HA3 0.014 3.975 3.960 0.002 0.000 0.215 121 G C 1.377 176.337 174.900 0.101 0.000 1.165 121 G CA 0.771 45.886 45.100 0.025 0.000 0.784 121 G HN 0.458 nan 8.290 nan 0.000 0.535 122 I N 2.048 122.676 120.570 0.098 0.000 2.286 122 I HA -0.104 4.067 4.170 0.002 0.000 0.248 122 I C 3.204 179.471 176.117 0.251 0.000 1.115 122 I CA 1.068 62.490 61.300 0.203 0.000 1.392 122 I CB -1.309 36.779 38.000 0.146 0.000 1.065 122 I HN 0.249 nan 8.210 nan 0.000 0.418 123 A N 0.916 123.842 122.820 0.177 0.000 1.902 123 A HA -0.100 4.221 4.320 0.002 0.000 0.217 123 A C 2.601 180.278 177.584 0.155 0.000 1.181 123 A CA 1.927 54.071 52.037 0.179 0.000 0.623 123 A CB -0.753 18.323 19.000 0.127 0.000 0.818 123 A HN 0.402 nan 8.150 nan 0.000 0.443 124 A N -0.452 122.446 122.820 0.129 0.000 1.865 124 A HA -0.049 4.272 4.320 0.002 0.000 0.217 124 A C 2.230 179.895 177.584 0.134 0.000 1.191 124 A CA 1.923 54.033 52.037 0.122 0.000 0.623 124 A CB -1.085 17.986 19.000 0.117 0.000 0.826 124 A HN 0.433 nan 8.150 nan 0.000 0.444 125 V N -0.136 119.883 119.914 0.175 0.000 2.332 125 V HA -0.246 3.875 4.120 0.002 0.000 0.248 125 V C 2.734 178.849 176.094 0.036 0.000 1.055 125 V CA 2.487 64.886 62.300 0.165 0.000 1.038 125 V CB -1.345 30.635 31.823 0.262 0.000 0.651 125 V HN 0.625 nan 8.190 nan 0.000 0.450 126 T N -0.429 114.218 114.554 0.155 0.000 2.746 126 T HA -0.228 4.123 4.350 0.002 0.000 0.267 126 T C 1.936 176.618 174.700 -0.028 0.000 1.039 126 T CA 1.852 64.013 62.100 0.101 0.000 1.142 126 T CB -0.206 68.887 68.868 0.375 0.000 0.866 126 T HN 0.522 nan 8.240 nan 0.000 0.444 127 E N 0.829 121.047 120.200 0.030 0.000 2.152 127 E HA -0.050 4.301 4.350 0.002 0.000 0.192 127 E C 2.065 178.641 176.600 -0.040 0.000 0.983 127 E CA 0.543 56.943 56.400 -0.000 0.000 0.818 127 E CB -0.510 29.213 29.700 0.038 0.000 0.758 127 E HN 0.250 nan 8.360 nan 0.000 0.467 128 V N 0.826 120.729 119.914 -0.018 0.000 2.287 128 V HA -0.277 3.844 4.120 0.002 0.000 0.248 128 V C 2.365 178.377 176.094 -0.137 0.000 1.053 128 V CA 1.960 64.254 62.300 -0.009 0.000 1.027 128 V CB -0.473 31.419 31.823 0.115 0.000 0.646 128 V HN 0.332 nan 8.190 nan 0.000 0.447 129 I N -0.422 119.946 120.570 -0.337 0.000 2.208 129 I HA -0.287 3.884 4.170 0.002 0.000 0.245 129 I C 2.742 178.658 176.117 -0.336 0.000 1.097 129 I CA 1.867 62.825 61.300 -0.570 0.000 1.363 129 I CB -0.471 36.975 38.000 -0.922 0.000 1.051 129 I HN 0.237 nan 8.210 nan 0.000 0.413 130 R N 0.832 121.193 120.500 -0.232 0.000 2.073 130 R HA -0.153 4.188 4.340 0.002 0.000 0.234 130 R C 2.311 178.501 176.300 -0.184 0.000 1.134 130 R CA 1.724 57.723 56.100 -0.168 0.000 0.952 130 R CB -0.185 30.054 30.300 -0.102 0.000 0.850 130 R HN 0.166 nan 8.270 nan 0.000 0.433 131 V N 1.477 121.284 119.914 -0.179 0.000 2.358 131 V HA -0.238 3.883 4.120 0.002 0.000 0.246 131 V C 2.399 178.275 176.094 -0.362 0.000 1.047 131 V CA 1.627 63.783 62.300 -0.240 0.000 1.035 131 V CB -0.395 31.328 31.823 -0.167 0.000 0.658 131 V HN 0.340 nan 8.190 nan 0.000 0.452 132 L N -0.335 120.726 121.223 -0.269 0.000 2.083 132 L HA -0.152 4.189 4.340 0.002 0.000 0.209 132 L C 2.609 179.356 176.870 -0.205 0.000 1.083 132 L CA 1.614 56.309 54.840 -0.242 0.000 0.752 132 L CB -0.632 41.427 42.059 -0.001 0.000 0.899 132 L HN 0.293 nan 8.230 nan 0.000 0.433 133 S N -0.583 115.001 115.700 -0.192 0.000 2.368 133 S HA -0.144 4.327 4.470 0.002 0.000 0.224 133 S C 1.803 176.301 174.600 -0.170 0.000 1.029 133 S CA 0.985 59.094 58.200 -0.152 0.000 0.988 133 S CB -0.123 62.981 63.200 -0.160 0.000 0.838 133 S HN 0.428 nan 8.310 nan 0.000 0.462 134 E N 1.207 121.278 120.200 -0.216 0.000 2.204 134 E HA -0.038 4.313 4.350 0.002 0.000 0.195 134 E C 0.839 177.279 176.600 -0.267 0.000 0.990 134 E CA 0.598 56.872 56.400 -0.211 0.000 0.821 134 E CB -0.114 29.459 29.700 -0.211 0.000 0.750 134 E HN 0.390 nan 8.360 nan 0.000 0.477 135 N N 0.970 119.415 118.700 -0.425 0.000 2.230 135 N HA 0.012 4.753 4.740 0.002 0.000 0.202 135 N C -0.426 174.956 175.510 -0.213 0.000 1.119 135 N CA 0.028 52.777 53.050 -0.502 0.000 0.851 135 N CB 0.462 38.101 38.487 -1.413 0.000 0.990 135 N HN 0.075 nan 8.380 nan 0.000 0.497 136 N N 1.046 119.676 118.700 -0.117 0.000 2.727 136 N HA -0.230 4.511 4.740 0.002 0.000 0.249 136 N C -0.456 175.126 175.510 0.121 0.000 1.048 136 N CA 0.436 53.487 53.050 0.001 0.000 0.714 136 N CB -1.743 36.746 38.487 0.003 0.000 0.959 136 N HN 0.266 nan 8.380 nan 0.000 0.544 137 F N 1.692 121.621 119.950 -0.034 0.000 2.608 137 F HA 0.122 4.650 4.527 0.002 0.000 0.380 137 F C 0.967 176.815 175.800 0.079 0.000 1.083 137 F CA -0.058 58.014 58.000 0.119 0.000 1.266 137 F CB 0.615 39.706 39.000 0.152 0.000 1.076 137 F HN 0.141 nan 8.300 nan 0.000 0.574 138 Q N 8.753 128.393 119.800 -0.266 0.000 2.523 138 Q HA 0.422 4.763 4.340 0.002 0.000 0.251 138 Q C -2.788 172.797 176.000 -0.692 0.000 1.033 138 Q CA -2.320 53.237 55.803 -0.411 0.000 0.746 138 Q CB 0.837 29.475 28.738 -0.167 0.000 1.189 138 Q HN 0.336 nan 8.270 nan 0.000 0.508 139 P HA 0.120 nan 4.420 nan 0.000 0.274 139 P C -0.392 176.686 177.300 -0.371 0.000 1.231 139 P CA -0.165 62.480 63.100 -0.759 0.000 0.790 139 P CB 1.330 32.656 31.700 -0.623 0.000 0.951 140 K N 0.843 121.097 120.400 -0.245 0.000 2.167 140 K HA 0.011 4.332 4.320 0.002 0.000 0.203 140 K C 1.159 177.634 176.600 -0.208 0.000 1.052 140 K CA 0.876 57.053 56.287 -0.183 0.000 0.956 140 K CB 0.072 32.499 32.500 -0.122 0.000 0.735 140 K HN 0.412 nan 8.250 nan 0.000 0.451 141 R N 0.642 121.003 120.500 -0.231 0.000 2.607 141 R HA 0.283 4.624 4.340 0.002 0.000 0.261 141 R C -0.203 175.858 176.300 -0.398 0.000 1.051 141 R CA -0.476 55.449 56.100 -0.292 0.000 1.110 141 R CB 1.563 31.711 30.300 -0.253 0.000 1.158 141 R HN -0.088 nan 8.270 nan 0.000 0.543 142 S N 0.838 116.161 115.700 -0.627 0.000 2.601 142 S HA 0.402 4.873 4.470 0.002 0.000 0.271 142 S C 0.136 174.409 174.600 -0.546 0.000 1.305 142 S CA -0.414 57.291 58.200 -0.826 0.000 1.022 142 S CB 0.548 62.644 63.200 -1.840 0.000 0.940 142 S HN 0.304 nan 8.310 nan 0.000 0.525 143 I N 1.457 121.856 120.570 -0.284 0.000 2.545 143 I HA 0.596 4.767 4.170 0.002 0.000 0.292 143 I C -0.285 175.877 176.117 0.075 0.000 1.040 143 I CA -0.818 60.397 61.300 -0.142 0.000 1.068 143 I CB 1.858 39.705 38.000 -0.254 0.000 1.251 143 I HN 0.620 nan 8.210 nan 0.000 0.424 144 A N 6.125 128.988 122.820 0.072 0.000 2.318 144 A HA 0.822 5.143 4.320 0.002 0.000 0.317 144 A C -1.197 176.260 177.584 -0.212 0.000 1.159 144 A CA -0.323 51.786 52.037 0.121 0.000 0.799 144 A CB 0.500 19.644 19.000 0.241 0.000 1.194 144 A HN 0.507 nan 8.150 nan 0.000 0.479 145 F N 1.900 121.903 119.950 0.088 0.000 2.415 145 F HA 0.661 5.189 4.527 0.001 0.000 0.348 145 F C 0.426 176.309 175.800 0.139 0.000 1.119 145 F CA -0.256 57.732 58.000 -0.019 0.000 1.069 145 F CB 1.647 40.429 39.000 -0.364 0.000 1.124 145 F HN 0.376 nan 8.300 nan 0.000 0.472 146 M N 2.832 122.599 119.600 0.278 0.000 2.457 146 M HA 0.683 5.164 4.480 0.002 0.000 0.300 146 M C -0.947 175.359 176.300 0.011 0.000 1.141 146 M CA -0.883 54.490 55.300 0.121 0.000 0.901 146 M CB 2.535 35.011 32.600 -0.208 0.000 1.687 146 M HN 0.631 nan 8.290 nan 0.000 0.449 147 A N 2.921 125.720 122.820 -0.035 0.000 2.431 147 A HA 0.673 4.994 4.320 0.002 0.000 0.318 147 A C -1.545 175.975 177.584 -0.106 0.000 1.330 147 A CA -0.499 51.479 52.037 -0.098 0.000 0.804 147 A CB 0.101 18.992 19.000 -0.182 0.000 1.135 147 A HN 0.712 nan 8.150 nan 0.000 0.483 148 Y N 1.323 121.743 120.300 0.201 0.000 2.359 148 Y HA 0.431 4.982 4.550 0.002 0.000 0.330 148 Y C 1.089 177.056 175.900 0.111 0.000 1.143 148 Y CA 0.161 58.356 58.100 0.158 0.000 1.318 148 Y CB 0.775 39.313 38.460 0.131 0.000 1.234 148 Y HN 0.757 nan 8.280 nan 0.000 0.522 149 A N 2.550 125.515 122.820 0.241 0.000 2.366 149 A HA 0.541 4.862 4.320 0.002 0.000 0.249 149 A C 0.983 178.537 177.584 -0.050 0.000 1.084 149 A CA -0.104 52.011 52.037 0.131 0.000 0.794 149 A CB -0.621 18.537 19.000 0.263 0.000 1.034 149 A HN 1.726 nan 8.150 nan 0.000 0.491 150 A N 0.036 122.744 122.820 -0.186 0.000 2.832 150 A HA -0.180 4.141 4.320 0.002 0.000 0.280 150 A C 1.340 178.645 177.584 -0.465 0.000 1.464 150 A CA 1.300 53.019 52.037 -0.530 0.000 0.804 150 A CB -1.918 16.558 19.000 -0.873 0.000 1.020 150 A HN 1.026 nan 8.150 nan 0.000 0.563 151 E N 0.142 120.146 120.200 -0.326 0.000 2.106 151 E HA -0.175 4.175 4.350 0.002 0.000 0.192 151 E C 1.418 177.749 176.600 -0.449 0.000 0.984 151 E CA 1.411 57.567 56.400 -0.407 0.000 0.806 151 E CB -0.067 29.290 29.700 -0.571 0.000 0.750 151 E HN 0.758 nan 8.360 nan 0.000 0.458 152 E N 0.324 120.269 120.200 -0.425 0.000 2.478 152 E HA -0.057 4.294 4.350 0.002 0.000 0.198 152 E C 1.283 177.685 176.600 -0.330 0.000 1.046 152 E CA 0.577 56.782 56.400 -0.324 0.000 0.870 152 E CB 0.431 30.018 29.700 -0.187 0.000 0.818 152 E HN 0.224 nan 8.360 nan 0.000 0.527 153 V N -3.610 116.016 119.914 -0.480 0.000 2.854 153 V HA 0.647 4.768 4.120 0.002 0.000 0.366 153 V C 0.724 176.570 176.094 -0.413 0.000 1.322 153 V CA -0.025 61.975 62.300 -0.500 0.000 1.243 153 V CB 0.219 31.498 31.823 -0.906 0.000 1.337 153 V HN 0.095 nan 8.190 nan 0.000 0.585 154 G N 0.942 109.551 108.800 -0.318 0.000 2.151 154 G HA2 -0.144 3.817 3.960 0.002 0.000 0.156 154 G HA3 -0.144 3.817 3.960 0.002 0.000 0.156 154 G C 0.158 174.897 174.900 -0.268 0.000 1.017 154 G CA -0.313 44.637 45.100 -0.250 0.000 0.686 154 G HN 1.159 nan 8.290 nan 0.000 0.503 155 L N -2.209 118.828 121.223 -0.310 0.000 3.717 155 L HA -0.285 4.056 4.340 0.002 0.000 0.411 155 L C 2.136 178.827 176.870 -0.299 0.000 1.233 155 L CA 1.302 55.953 54.840 -0.315 0.000 0.917 155 L CB -1.547 40.325 42.059 -0.312 0.000 1.902 155 L HN 0.492 nan 8.230 nan 0.000 0.894 156 R N 0.446 120.762 120.500 -0.308 0.000 2.093 156 R HA -0.015 4.326 4.340 0.002 0.000 0.224 156 R C 2.278 178.432 176.300 -0.244 0.000 1.101 156 R CA 1.442 57.400 56.100 -0.237 0.000 0.979 156 R CB -0.236 29.931 30.300 -0.222 0.000 0.877 156 R HN 0.559 nan 8.270 nan 0.000 0.441 157 G N 0.454 109.071 108.800 -0.306 0.000 2.404 157 G HA2 -0.278 3.683 3.960 0.002 0.000 0.215 157 G HA3 -0.278 3.683 3.960 0.002 0.000 0.215 157 G C 1.498 176.319 174.900 -0.132 0.000 1.174 157 G CA 0.999 45.872 45.100 -0.379 0.000 0.780 157 G HN 0.444 nan 8.290 nan 0.000 0.537 158 S N -0.133 115.402 115.700 -0.275 0.000 2.406 158 S HA -0.106 4.365 4.470 0.002 0.000 0.228 158 S C 2.181 176.487 174.600 -0.490 0.000 1.020 158 S CA 1.465 59.336 58.200 -0.549 0.000 0.965 158 S CB -0.313 62.246 63.200 -1.068 0.000 0.798 158 S HN 0.502 nan 8.310 nan 0.000 0.488 159 Q N 1.157 120.744 119.800 -0.354 0.000 2.084 159 Q HA -0.198 4.143 4.340 0.002 0.000 0.202 159 Q C 1.317 177.199 176.000 -0.197 0.000 0.978 159 Q CA 1.877 57.512 55.803 -0.280 0.000 0.844 159 Q CB -0.249 28.368 28.738 -0.201 0.000 0.898 159 Q HN 0.499 nan 8.270 nan 0.000 0.426 160 D N 0.365 120.702 120.400 -0.106 0.000 2.092 160 D HA -0.161 4.480 4.640 0.002 0.000 0.193 160 D C 1.959 178.259 176.300 0.001 0.000 0.994 160 D CA 1.044 55.052 54.000 0.013 0.000 0.828 160 D CB -0.216 40.701 40.800 0.195 0.000 0.963 160 D HN 0.277 nan 8.370 nan 0.000 0.450 161 L N 0.370 121.585 121.223 -0.014 0.000 2.056 161 L HA -0.105 4.236 4.340 0.002 0.000 0.207 161 L C 2.452 179.170 176.870 -0.254 0.000 1.078 161 L CA 1.025 55.858 54.840 -0.010 0.000 0.749 161 L CB -0.294 41.821 42.059 0.094 0.000 0.901 161 L HN -0.020 nan 8.230 nan 0.000 0.433 162 A N 0.061 122.478 122.820 -0.672 0.000 1.898 162 A HA -0.185 4.136 4.320 0.002 0.000 0.216 162 A C 1.978 179.461 177.584 -0.170 0.000 1.181 162 A CA 1.723 53.236 52.037 -0.873 0.000 0.620 162 A CB -0.474 17.850 19.000 -1.127 0.000 0.819 162 A HN 0.410 nan 8.150 nan 0.000 0.442 163 N N -0.404 118.216 118.700 -0.133 0.000 2.270 163 N HA -0.138 4.603 4.740 0.002 0.000 0.181 163 N C 1.821 177.366 175.510 0.058 0.000 1.016 163 N CA 1.307 54.347 53.050 -0.016 0.000 0.870 163 N CB -0.410 38.053 38.487 -0.040 0.000 0.979 163 N HN 0.762 nan 8.380 nan 0.000 0.431 164 Q N -0.450 119.397 119.800 0.079 0.000 2.079 164 Q HA -0.141 4.200 4.340 0.002 0.000 0.200 164 Q C 1.330 177.431 176.000 0.169 0.000 0.974 164 Q CA 1.109 56.980 55.803 0.113 0.000 0.840 164 Q CB -0.100 28.712 28.738 0.123 0.000 0.898 164 Q HN 0.299 nan 8.270 nan 0.000 0.430 165 Y N 1.220 121.543 120.300 0.038 0.000 2.165 165 Y HA -0.217 4.334 4.550 0.002 0.000 0.286 165 Y C 2.454 178.462 175.900 0.181 0.000 1.155 165 Y CA 1.744 59.890 58.100 0.076 0.000 1.164 165 Y CB -0.258 38.281 38.460 0.131 0.000 0.978 165 Y HN 0.114 nan 8.280 nan 0.000 0.513 166 K N -0.028 120.613 120.400 0.401 0.000 2.026 166 K HA -0.186 4.135 4.320 0.002 0.000 0.208 166 K C 2.431 179.117 176.600 0.143 0.000 1.048 166 K CA 1.655 58.120 56.287 0.297 0.000 0.929 166 K CB -0.274 32.319 32.500 0.155 0.000 0.713 166 K HN 0.366 nan 8.250 nan 0.000 0.439 167 S N 0.435 116.194 115.700 0.098 0.000 2.382 167 S HA -0.140 4.331 4.470 0.002 0.000 0.228 167 S C 1.496 176.120 174.600 0.040 0.000 1.027 167 S CA 1.243 59.473 58.200 0.050 0.000 0.991 167 S CB -0.237 62.983 63.200 0.034 0.000 0.823 167 S HN 0.397 nan 8.310 nan 0.000 0.469 168 E N 0.787 121.008 120.200 0.035 0.000 2.482 168 E HA 0.215 4.566 4.350 0.002 0.000 0.196 168 E C 1.239 177.850 176.600 0.019 0.000 1.047 168 E CA 0.192 56.589 56.400 -0.004 0.000 0.869 168 E CB -0.389 29.261 29.700 -0.084 0.000 0.836 168 E HN 0.762 nan 8.360 nan 0.000 0.520 169 G N 2.260 111.102 108.800 0.070 0.000 2.153 169 G HA2 -0.296 3.665 3.960 0.002 0.000 0.252 169 G HA3 -0.296 3.665 3.960 0.002 0.000 0.252 169 G C 0.022 174.997 174.900 0.126 0.000 0.994 169 G CA 0.007 45.164 45.100 0.095 0.000 0.698 169 G HN 0.086 nan 8.290 nan 0.000 0.521 170 K N 0.407 120.878 120.400 0.118 0.000 2.401 170 K HA 0.072 4.393 4.320 0.002 0.000 0.278 170 K C 0.359 177.118 176.600 0.265 0.000 1.018 170 K CA -0.338 56.009 56.287 0.099 0.000 0.981 170 K CB 0.654 33.034 32.500 -0.199 0.000 0.933 170 K HN 0.408 nan 8.250 nan 0.000 0.477 171 N N 3.029 121.892 118.700 0.271 0.000 2.663 171 N HA 0.046 4.787 4.740 0.002 0.000 0.250 171 N C -0.924 174.731 175.510 0.241 0.000 1.129 171 N CA -0.355 52.859 53.050 0.273 0.000 0.995 171 N CB 0.455 39.061 38.487 0.198 0.000 1.324 171 N HN 0.149 nan 8.380 nan 0.000 0.512 172 V N 4.415 124.383 119.914 0.089 0.000 2.389 172 V HA 0.009 4.130 4.120 0.002 0.000 0.264 172 V C 1.482 177.569 176.094 -0.012 0.000 1.049 172 V CA -0.285 61.942 62.300 -0.121 0.000 0.932 172 V CB 1.134 32.519 31.823 -0.730 0.000 1.011 172 V HN 0.475 nan 8.190 nan 0.000 0.475 173 V N 3.839 123.736 119.914 -0.030 0.000 2.427 173 V HA -0.028 4.092 4.120 0.002 0.000 0.248 173 V C 0.914 176.898 176.094 -0.184 0.000 1.051 173 V CA 1.624 63.878 62.300 -0.077 0.000 1.048 173 V CB -0.224 31.529 31.823 -0.117 0.000 0.666 173 V HN 0.995 nan 8.190 nan 0.000 0.456 174 S N -1.388 114.160 115.700 -0.252 0.000 2.542 174 S HA 0.772 5.243 4.470 0.002 0.000 0.276 174 S C -0.961 173.489 174.600 -0.249 0.000 1.148 174 S CA -0.147 57.785 58.200 -0.446 0.000 0.886 174 S CB 1.864 64.524 63.200 -0.901 0.000 1.109 174 S HN 0.707 nan 8.310 nan 0.000 0.458 175 A N 2.274 125.025 122.820 -0.115 0.000 2.332 175 A HA 0.757 5.078 4.320 0.002 0.000 0.300 175 A C -0.972 176.730 177.584 0.197 0.000 1.153 175 A CA -0.591 51.344 52.037 -0.170 0.000 0.764 175 A CB 0.926 19.504 19.000 -0.704 0.000 1.174 175 A HN 1.086 nan 8.150 nan 0.000 0.467 176 L N 1.893 123.198 121.223 0.136 0.000 2.289 176 L HA 0.635 4.976 4.340 0.002 0.000 0.285 176 L C -0.117 176.823 176.870 0.118 0.000 1.049 176 L CA -0.491 54.376 54.840 0.046 0.000 0.804 176 L CB 1.533 43.397 42.059 -0.326 0.000 1.195 176 L HN 0.808 nan 8.230 nan 0.000 0.428 177 Q N 4.388 124.275 119.800 0.145 0.000 2.312 177 Q HA 0.588 4.929 4.340 0.002 0.000 0.263 177 Q C -1.812 174.283 176.000 0.158 0.000 0.995 177 Q CA -0.232 55.708 55.803 0.228 0.000 0.853 177 Q CB 1.714 30.633 28.738 0.302 0.000 1.300 177 Q HN 0.662 nan 8.270 nan 0.000 0.448 178 L N 3.527 124.859 121.223 0.182 0.000 2.316 178 L HA 0.538 4.879 4.340 0.002 0.000 0.280 178 L C -0.994 175.949 176.870 0.122 0.000 1.006 178 L CA -0.661 54.250 54.840 0.119 0.000 0.836 178 L CB 1.692 43.813 42.059 0.104 0.000 1.221 178 L HN 0.613 nan 8.230 nan 0.000 0.418 179 D N 6.566 127.035 120.400 0.115 0.000 2.386 179 D HA 0.473 5.114 4.640 0.002 0.000 0.247 179 D C -0.614 175.758 176.300 0.120 0.000 1.336 179 D CA -0.224 53.862 54.000 0.144 0.000 0.976 179 D CB 0.991 41.956 40.800 0.275 0.000 1.257 179 D HN 0.450 nan 8.370 nan 0.000 0.570 180 M N 1.838 121.409 119.600 -0.048 0.000 4.033 180 M HA -0.170 4.311 4.480 0.002 0.000 0.157 180 M C 0.215 176.235 176.300 -0.466 0.000 1.530 180 M CA 0.705 55.889 55.300 -0.194 0.000 1.093 180 M CB -1.419 31.077 32.600 -0.174 0.000 1.345 180 M HN 0.451 nan 8.290 nan 0.000 0.208 181 T N -3.127 111.148 114.554 -0.466 0.000 3.043 181 T HA 0.299 4.650 4.350 0.002 0.000 0.272 181 T C 0.558 175.008 174.700 -0.416 0.000 0.990 181 T CA 0.364 61.941 62.100 -0.872 0.000 0.897 181 T CB 0.177 68.638 68.868 -0.678 0.000 1.111 181 T HN 0.627 nan 8.240 nan 0.000 0.529 182 N N 0.526 119.169 118.700 -0.095 0.000 2.387 182 N HA 0.233 4.973 4.740 0.002 0.000 0.259 182 N C -1.568 174.037 175.510 0.158 0.000 1.369 182 N CA -0.631 52.485 53.050 0.109 0.000 0.867 182 N CB 0.546 39.060 38.487 0.045 0.000 1.341 182 N HN 0.555 nan 8.380 nan 0.000 0.495 183 Y N 0.700 120.987 120.300 -0.021 0.000 2.326 183 Y HA 0.373 4.924 4.550 0.002 0.000 0.329 183 Y C -0.536 175.159 175.900 -0.342 0.000 0.973 183 Y CA -1.075 56.934 58.100 -0.150 0.000 1.162 183 Y CB 0.953 39.342 38.460 -0.118 0.000 1.147 183 Y HN -0.147 nan 8.280 nan 0.000 0.456 184 K N 4.648 124.473 120.400 -0.958 0.000 2.150 184 K HA 0.283 4.604 4.320 0.002 0.000 0.261 184 K C 0.825 177.013 176.600 -0.688 0.000 1.127 184 K CA 0.323 56.027 56.287 -0.972 0.000 0.989 184 K CB -0.062 31.891 32.500 -0.913 0.000 1.475 184 K HN 1.027 nan 8.250 nan 0.000 0.391 185 G N 1.504 110.082 108.800 -0.369 0.000 2.623 185 G HA2 -0.030 3.931 3.960 0.002 0.000 0.214 185 G HA3 -0.030 3.931 3.960 0.002 0.000 0.214 185 G C -0.038 174.827 174.900 -0.059 0.000 1.138 185 G CA 0.036 45.068 45.100 -0.113 0.000 0.794 185 G HN 0.531 nan 8.290 nan 0.000 0.535 186 S N -1.853 113.810 115.700 -0.061 0.000 2.704 186 S HA 0.615 5.086 4.470 0.002 0.000 0.296 186 S C 1.159 175.745 174.600 -0.024 0.000 1.138 186 S CA -0.060 58.135 58.200 -0.007 0.000 0.875 186 S CB 1.573 64.806 63.200 0.054 0.000 1.151 186 S HN 0.203 nan 8.310 nan 0.000 0.500 187 A N 0.082 122.900 122.820 -0.002 0.000 1.930 187 A HA -0.003 4.318 4.320 0.002 0.000 0.217 187 A C 0.846 178.436 177.584 0.010 0.000 1.175 187 A CA 1.304 53.338 52.037 -0.006 0.000 0.627 187 A CB -0.564 18.436 19.000 -0.000 0.000 0.815 187 A HN 0.717 nan 8.150 nan 0.000 0.443 188 Q N 0.351 120.170 119.800 0.031 0.000 2.394 188 Q HA 0.182 4.523 4.340 0.002 0.000 0.248 188 Q C 0.308 176.356 176.000 0.079 0.000 0.992 188 Q CA 0.328 56.156 55.803 0.042 0.000 0.888 188 Q CB 0.570 29.339 28.738 0.052 0.000 1.257 188 Q HN 0.410 nan 8.270 nan 0.000 0.462 189 D N -0.153 120.286 120.400 0.065 0.000 2.162 189 D HA -0.003 4.638 4.640 0.002 0.000 0.203 189 D C -0.200 176.100 176.300 -0.001 0.000 0.967 189 D CA 0.946 55.000 54.000 0.091 0.000 0.840 189 D CB 0.549 41.337 40.800 -0.020 0.000 0.972 189 D HN 0.156 nan 8.370 nan 0.000 0.482 190 V N 1.145 121.002 119.914 -0.095 0.000 2.760 190 V HA 0.306 4.426 4.120 0.002 0.000 0.309 190 V C -0.397 175.572 176.094 -0.208 0.000 1.077 190 V CA -0.778 61.355 62.300 -0.278 0.000 0.910 190 V CB 3.000 34.425 31.823 -0.663 0.000 1.008 190 V HN -0.261 nan 8.190 nan 0.000 0.424 191 V N 4.671 124.490 119.914 -0.159 0.000 2.443 191 V HA 0.494 4.615 4.120 0.002 0.000 0.293 191 V C -0.725 175.247 176.094 -0.203 0.000 1.021 191 V CA -0.511 61.729 62.300 -0.100 0.000 0.848 191 V CB 1.541 33.461 31.823 0.160 0.000 0.998 191 V HN 0.675 nan 8.190 nan 0.000 0.424 192 F N 4.979 124.841 119.950 -0.147 0.000 2.438 192 F HA 0.410 4.937 4.527 0.001 0.000 0.356 192 F C 0.576 176.392 175.800 0.026 0.000 1.099 192 F CA -0.488 57.448 58.000 -0.107 0.000 1.185 192 F CB 0.677 39.529 39.000 -0.246 0.000 1.115 192 F HN 0.213 nan 8.300 nan 0.000 0.526 193 I N 3.204 123.853 120.570 0.133 0.000 2.416 193 I HA 0.038 4.209 4.170 0.002 0.000 0.288 193 I C 1.313 177.479 176.117 0.082 0.000 1.051 193 I CA 0.117 61.437 61.300 0.033 0.000 1.375 193 I CB 0.875 38.766 38.000 -0.182 0.000 1.407 193 I HN 0.717 nan 8.210 nan 0.000 0.516 194 T N 0.241 114.857 114.554 0.102 0.000 3.040 194 T HA 0.095 4.446 4.350 0.002 0.000 0.250 194 T C 0.262 174.980 174.700 0.030 0.000 1.058 194 T CA -0.457 61.705 62.100 0.102 0.000 0.988 194 T CB -0.152 68.796 68.868 0.132 0.000 0.993 194 T HN 0.572 nan 8.240 nan 0.000 0.519 195 D N 0.325 120.731 120.400 0.010 0.000 2.193 195 D HA 0.211 4.852 4.640 0.002 0.000 0.249 195 D C -0.252 176.067 176.300 0.032 0.000 1.034 195 D CA -1.111 52.862 54.000 -0.046 0.000 0.902 195 D CB 0.373 41.156 40.800 -0.029 0.000 1.182 195 D HN 0.201 nan 8.370 nan 0.000 0.436 196 Y N -1.544 118.572 120.300 -0.307 0.000 4.409 196 Y HA -0.266 4.285 4.550 0.001 0.000 0.228 196 Y C 0.503 176.246 175.900 -0.261 0.000 1.108 196 Y CA 1.235 58.958 58.100 -0.628 0.000 1.955 196 Y CB -2.201 36.072 38.460 -0.312 0.000 1.615 196 Y HN 0.806 nan 8.280 nan 0.000 0.665 197 T N -4.111 110.444 114.554 0.001 0.000 2.865 197 T HA 0.457 4.808 4.350 0.002 0.000 0.294 197 T C -1.077 173.757 174.700 0.223 0.000 1.119 197 T CA -0.926 61.297 62.100 0.204 0.000 1.007 197 T CB 2.907 71.856 68.868 0.134 0.000 1.225 197 T HN 0.135 nan 8.240 nan 0.000 0.515 198 D N 0.545 121.107 120.400 0.271 0.000 2.233 198 D HA 0.249 4.890 4.640 0.002 0.000 0.240 198 D C 1.378 177.788 176.300 0.183 0.000 1.074 198 D CA -0.287 53.863 54.000 0.249 0.000 0.838 198 D CB 2.054 43.046 40.800 0.319 0.000 1.124 198 D HN 0.641 nan 8.370 nan 0.000 0.475 199 S N 3.245 119.021 115.700 0.127 0.000 2.402 199 S HA -0.178 4.293 4.470 0.002 0.000 0.229 199 S C 1.339 175.998 174.600 0.098 0.000 1.021 199 S CA 0.913 59.163 58.200 0.084 0.000 0.974 199 S CB -0.297 62.931 63.200 0.046 0.000 0.800 199 S HN 0.584 nan 8.310 nan 0.000 0.484 200 N N 0.699 119.476 118.700 0.128 0.000 2.142 200 N HA 0.011 4.752 4.740 0.002 0.000 0.186 200 N C 1.487 177.138 175.510 0.236 0.000 1.023 200 N CA 1.346 54.481 53.050 0.140 0.000 0.852 200 N CB -0.354 38.200 38.487 0.112 0.000 0.998 200 N HN 0.350 nan 8.380 nan 0.000 0.424 201 F N 2.063 122.061 119.950 0.079 0.000 2.102 201 F HA -0.106 4.422 4.527 0.001 0.000 0.298 201 F C 2.175 178.039 175.800 0.108 0.000 1.105 201 F CA 1.262 59.331 58.000 0.114 0.000 1.239 201 F CB -1.018 38.047 39.000 0.107 0.000 0.991 201 F HN -0.064 nan 8.300 nan 0.000 0.474 202 T N 0.849 115.383 114.554 -0.033 0.000 2.708 202 T HA -0.196 4.155 4.350 0.002 0.000 0.266 202 T C 1.912 176.441 174.700 -0.285 0.000 1.037 202 T CA 1.554 63.494 62.100 -0.268 0.000 1.146 202 T CB -0.242 68.563 68.868 -0.105 0.000 0.865 202 T HN 0.259 nan 8.240 nan 0.000 0.435 203 Q N -0.001 119.760 119.800 -0.066 0.000 2.124 203 Q HA -0.096 4.245 4.340 0.002 0.000 0.202 203 Q C 2.031 178.011 176.000 -0.034 0.000 0.977 203 Q CA 1.274 57.045 55.803 -0.053 0.000 0.850 203 Q CB -0.539 28.212 28.738 0.021 0.000 0.901 203 Q HN 0.722 nan 8.270 nan 0.000 0.429 204 Y N 1.307 121.587 120.300 -0.033 0.000 2.165 204 Y HA -0.207 4.345 4.550 0.002 0.000 0.286 204 Y C 2.000 177.876 175.900 -0.040 0.000 1.155 204 Y CA 1.291 59.404 58.100 0.023 0.000 1.164 204 Y CB -0.351 38.206 38.460 0.161 0.000 0.978 204 Y HN 0.009 nan 8.280 nan 0.000 0.513 205 L N -0.171 120.930 121.223 -0.205 0.000 2.083 205 L HA -0.215 4.126 4.340 0.002 0.000 0.209 205 L C 2.635 179.206 176.870 -0.499 0.000 1.083 205 L CA 1.895 56.516 54.840 -0.364 0.000 0.752 205 L CB -1.131 40.718 42.059 -0.349 0.000 0.899 205 L HN 0.427 nan 8.230 nan 0.000 0.433 206 T N -3.473 110.677 114.554 -0.675 0.000 2.915 206 T HA -0.197 4.154 4.350 0.002 0.000 0.269 206 T C 1.731 176.226 174.700 -0.340 0.000 1.071 206 T CA 0.935 62.609 62.100 -0.709 0.000 1.132 206 T CB -0.171 68.332 68.868 -0.608 0.000 0.878 206 T HN 0.390 nan 8.240 nan 0.000 0.479 207 Q N 0.536 120.181 119.800 -0.258 0.000 2.123 207 Q HA 0.145 4.486 4.340 0.002 0.000 0.199 207 Q C 2.433 178.291 176.000 -0.237 0.000 0.966 207 Q CA 1.061 56.752 55.803 -0.186 0.000 0.845 207 Q CB -0.376 28.278 28.738 -0.140 0.000 0.907 207 Q HN 0.517 nan 8.270 nan 0.000 0.439 208 L N -0.017 121.017 121.223 -0.315 0.000 2.083 208 L HA -0.188 4.153 4.340 0.002 0.000 0.209 208 L C 2.492 179.328 176.870 -0.056 0.000 1.083 208 L CA 0.786 55.535 54.840 -0.152 0.000 0.752 208 L CB -0.420 41.578 42.059 -0.102 0.000 0.899 208 L HN 0.358 nan 8.230 nan 0.000 0.433 209 M N -0.505 119.029 119.600 -0.110 0.000 2.086 209 M HA -0.197 4.284 4.480 0.002 0.000 0.261 209 M C 1.864 178.175 176.300 0.018 0.000 1.067 209 M CA 1.640 56.916 55.300 -0.040 0.000 1.116 209 M CB -0.915 31.619 32.600 -0.111 0.000 1.348 209 M HN 0.231 nan 8.290 nan 0.000 0.407 210 D N 0.153 120.557 120.400 0.008 0.000 2.149 210 D HA -0.183 4.458 4.640 0.002 0.000 0.198 210 D C 1.925 178.186 176.300 -0.064 0.000 0.990 210 D CA 1.372 55.390 54.000 0.030 0.000 0.839 210 D CB -0.205 40.613 40.800 0.031 0.000 0.948 210 D HN 0.373 nan 8.370 nan 0.000 0.460 211 E N -0.630 119.459 120.200 -0.185 0.000 2.060 211 E HA -0.103 4.248 4.350 0.002 0.000 0.189 211 E C 1.237 177.640 176.600 -0.329 0.000 0.974 211 E CA 1.031 57.207 56.400 -0.373 0.000 0.808 211 E CB -0.124 29.137 29.700 -0.731 0.000 0.768 211 E HN 0.282 nan 8.360 nan 0.000 0.453 212 Y N -0.892 119.387 120.300 -0.034 0.000 2.462 212 Y HA 0.397 4.947 4.550 0.001 0.000 0.253 212 Y C 0.461 176.346 175.900 -0.025 0.000 1.095 212 Y CA 0.022 58.103 58.100 -0.032 0.000 1.283 212 Y CB 0.779 39.213 38.460 -0.042 0.000 1.138 212 Y HN -0.074 nan 8.280 nan 0.000 0.522 213 L N 2.075 123.365 121.223 0.112 0.000 2.913 213 L HA 0.287 4.628 4.340 0.002 0.000 0.283 213 L C -1.767 175.134 176.870 0.051 0.000 1.336 213 L CA -0.898 53.978 54.840 0.060 0.000 0.815 213 L CB 1.063 43.137 42.059 0.025 0.000 1.188 213 L HN -0.134 nan 8.230 nan 0.000 0.551 214 P HA -0.128 nan 4.420 nan 0.000 0.223 214 P C 1.327 178.646 177.300 0.032 0.000 1.151 214 P CA 1.014 64.135 63.100 0.036 0.000 0.787 214 P CB 0.349 32.057 31.700 0.014 0.000 0.788 215 S N -1.371 114.344 115.700 0.025 0.000 2.562 215 S HA 0.074 4.545 4.470 0.002 0.000 0.221 215 S C 0.962 175.571 174.600 0.015 0.000 0.975 215 S CA -0.267 57.942 58.200 0.015 0.000 0.918 215 S CB -0.912 62.295 63.200 0.012 0.000 0.772 215 S HN 0.010 nan 8.310 nan 0.000 0.531 216 L N 2.378 123.617 121.223 0.027 0.000 2.421 216 L HA 0.460 4.801 4.340 0.002 0.000 0.263 216 L C 0.673 177.568 176.870 0.043 0.000 1.122 216 L CA -0.569 54.286 54.840 0.026 0.000 0.804 216 L CB 1.132 43.196 42.059 0.009 0.000 1.150 216 L HN 0.284 nan 8.230 nan 0.000 0.457 217 T N -1.620 112.946 114.554 0.020 0.000 2.932 217 T HA 0.689 5.040 4.350 0.002 0.000 0.289 217 T C -0.842 173.879 174.700 0.035 0.000 1.039 217 T CA -0.643 61.433 62.100 -0.041 0.000 1.024 217 T CB 1.782 70.608 68.868 -0.070 0.000 1.090 217 T HN 0.502 nan 8.240 nan 0.000 0.496 218 Y N -1.482 118.813 120.300 -0.009 0.000 2.588 218 Y HA 0.883 5.434 4.550 0.001 0.000 0.343 218 Y C -0.101 175.776 175.900 -0.038 0.000 1.065 218 Y CA -1.288 56.780 58.100 -0.054 0.000 1.038 218 Y CB 1.170 39.623 38.460 -0.012 0.000 1.297 218 Y HN 1.054 nan 8.280 nan 0.000 0.467 219 G N 0.479 109.320 108.800 0.068 0.000 3.021 219 G HA2 0.731 4.692 3.960 0.002 0.000 0.290 219 G HA3 0.731 4.692 3.960 0.002 0.000 0.290 219 G C -2.300 172.496 174.900 -0.173 0.000 1.291 219 G CA -1.103 44.039 45.100 0.070 0.000 0.834 219 G HN 0.494 nan 8.290 nan 0.000 0.564 220 F N -0.660 119.440 119.950 0.250 0.000 2.599 220 F HA 0.706 5.234 4.527 0.002 0.000 0.311 220 F C -0.414 175.493 175.800 0.179 0.000 1.076 220 F CA -0.555 57.587 58.000 0.236 0.000 0.937 220 F CB 3.036 42.153 39.000 0.195 0.000 1.282 220 F HN 0.427 nan 8.300 nan 0.000 0.460 221 D N -0.693 119.897 120.400 0.316 0.000 2.713 221 D HA 0.426 5.067 4.640 0.002 0.000 0.306 221 D C -1.390 174.973 176.300 0.106 0.000 1.299 221 D CA -0.223 53.905 54.000 0.212 0.000 0.823 221 D CB 2.272 43.217 40.800 0.241 0.000 1.353 221 D HN 0.546 nan 8.370 nan 0.000 0.447 222 T N -2.029 112.531 114.554 0.010 0.000 2.912 222 T HA 0.447 4.798 4.350 0.002 0.000 0.288 222 T C 1.039 175.473 174.700 -0.445 0.000 1.030 222 T CA -0.513 61.513 62.100 -0.123 0.000 1.020 222 T CB 1.168 69.994 68.868 -0.069 0.000 1.056 222 T HN 0.434 nan 8.240 nan 0.000 0.480 223 c N 0.509 118.754 118.600 -0.591 0.000 2.492 223 c HA 0.492 5.063 4.570 0.002 0.000 0.279 223 c C 2.463 176.248 174.090 -0.509 0.000 1.335 223 c CA 0.942 56.616 56.329 -1.092 0.000 1.734 223 c CB -1.404 40.592 42.510 -0.856 0.000 2.027 223 c HN 1.316 nan 8.230 nan 0.000 0.496 224 G N -0.614 108.089 108.800 -0.161 0.000 2.194 224 G HA2 -0.200 3.761 3.960 0.002 0.000 0.236 224 G HA3 -0.200 3.761 3.960 0.002 0.000 0.236 224 G C -0.066 174.989 174.900 0.259 0.000 0.987 224 G CA 0.635 45.778 45.100 0.073 0.000 0.635 224 G HN 0.937 nan 8.290 nan 0.000 0.520 225 Y N -3.902 116.394 120.300 -0.007 0.000 2.750 225 Y HA 0.747 5.298 4.550 0.002 0.000 0.335 225 Y C -0.035 175.724 175.900 -0.235 0.000 1.252 225 Y CA -1.611 56.484 58.100 -0.008 0.000 1.064 225 Y CB 0.597 39.032 38.460 -0.042 0.000 1.321 225 Y HN 1.028 nan 8.280 nan 0.000 0.451 226 A N 0.831 123.313 122.820 -0.564 0.000 2.981 226 A HA 0.357 4.678 4.320 0.002 0.000 0.280 226 A C 0.942 178.098 177.584 -0.713 0.000 1.797 226 A CA 0.181 51.596 52.037 -1.036 0.000 1.456 226 A CB -1.784 16.696 19.000 -0.867 0.000 1.057 226 A HN 1.253 nan 8.150 nan 0.000 0.602 227 c N -0.033 118.050 118.600 -0.862 0.000 2.594 227 c HA 0.501 5.072 4.570 0.002 0.000 0.265 227 c C 1.079 174.986 174.090 -0.305 0.000 1.351 227 c CA 0.329 56.179 56.329 -0.798 0.000 1.744 227 c CB -1.442 40.461 42.510 -1.010 0.000 1.890 227 c HN 0.682 nan 8.230 nan 0.000 0.551 228 S N -0.659 114.874 115.700 -0.280 0.000 2.727 228 S HA 0.279 4.750 4.470 0.002 0.000 0.278 228 S C -0.428 174.010 174.600 -0.270 0.000 1.186 228 S CA -0.302 57.830 58.200 -0.114 0.000 0.836 228 S CB 0.776 64.091 63.200 0.191 0.000 1.186 228 S HN 0.334 nan 8.310 nan 0.000 0.499 229 D N 0.617 120.975 120.400 -0.071 0.000 2.350 229 D HA -0.061 4.580 4.640 0.002 0.000 0.216 229 D C 1.450 177.706 176.300 -0.073 0.000 0.968 229 D CA 1.388 55.258 54.000 -0.217 0.000 0.894 229 D CB -0.325 40.264 40.800 -0.352 0.000 0.909 229 D HN 0.763 nan 8.370 nan 0.000 0.520 230 H N 0.548 119.677 119.070 0.098 0.000 2.422 230 H HA -0.008 4.549 4.556 0.002 0.000 0.298 230 H C 2.027 177.477 175.328 0.205 0.000 1.098 230 H CA 1.533 57.718 56.048 0.228 0.000 1.315 230 H CB -0.317 29.547 29.762 0.170 0.000 1.382 230 H HN 0.063 nan 8.280 nan 0.000 0.523 231 A N 0.835 123.288 122.820 -0.612 0.000 1.972 231 A HA -0.181 4.140 4.320 0.002 0.000 0.219 231 A C 2.486 180.025 177.584 -0.076 0.000 1.169 231 A CA 1.569 53.414 52.037 -0.319 0.000 0.635 231 A CB -0.771 17.783 19.000 -0.744 0.000 0.810 231 A HN 0.515 nan 8.150 nan 0.000 0.446 232 S N -1.219 114.358 115.700 -0.205 0.000 2.368 232 S HA -0.191 4.280 4.470 0.002 0.000 0.225 232 S C 1.571 176.068 174.600 -0.172 0.000 1.030 232 S CA 1.362 59.402 58.200 -0.266 0.000 0.999 232 S CB -0.477 62.415 63.200 -0.514 0.000 0.844 232 S HN 0.815 nan 8.310 nan 0.000 0.459 233 W N 0.986 122.327 121.300 0.068 0.000 2.381 233 W HA -0.076 4.585 4.660 0.002 0.000 0.301 233 W C 2.490 179.159 176.519 0.250 0.000 1.205 233 W CA 1.167 58.632 57.345 0.199 0.000 1.285 233 W CB -0.731 28.847 29.460 0.196 0.000 1.133 233 W HN 0.463 nan 8.180 nan 0.000 0.521 234 H N 0.401 119.686 119.070 0.358 0.000 2.319 234 H HA -0.187 4.370 4.556 0.002 0.000 0.297 234 H C 1.689 177.115 175.328 0.163 0.000 1.097 234 H CA 2.548 58.755 56.048 0.266 0.000 1.285 234 H CB -0.605 29.326 29.762 0.282 0.000 1.368 234 H HN 0.144 nan 8.280 nan 0.000 0.495 235 N N -0.473 118.329 118.700 0.171 0.000 2.289 235 N HA -0.088 4.653 4.740 0.002 0.000 0.184 235 N C 1.449 176.930 175.510 -0.049 0.000 1.016 235 N CA 0.496 53.571 53.050 0.043 0.000 0.872 235 N CB -0.059 38.474 38.487 0.076 0.000 0.973 235 N HN 0.461 nan 8.380 nan 0.000 0.433 236 A N 0.289 123.096 122.820 -0.021 0.000 2.238 236 A HA 0.342 4.663 4.320 0.002 0.000 0.208 236 A C 1.481 178.895 177.584 -0.284 0.000 1.177 236 A CA 0.658 52.644 52.037 -0.085 0.000 0.804 236 A CB -0.245 18.780 19.000 0.042 0.000 0.823 236 A HN 0.331 nan 8.150 nan 0.000 0.482 237 G N -2.484 106.183 108.800 -0.222 0.000 2.141 237 G HA2 -0.245 3.716 3.960 0.002 0.000 0.231 237 G HA3 -0.245 3.716 3.960 0.002 0.000 0.231 237 G C -0.214 174.543 174.900 -0.239 0.000 0.984 237 G CA 0.236 45.164 45.100 -0.286 0.000 0.660 237 G HN 0.395 nan 8.290 nan 0.000 0.525 238 Y N 0.138 120.519 120.300 0.135 0.000 2.420 238 Y HA 0.578 5.129 4.550 0.002 0.000 0.334 238 Y C -2.058 173.949 175.900 0.180 0.000 1.094 238 Y CA -2.846 55.357 58.100 0.172 0.000 1.126 238 Y CB 1.477 40.111 38.460 0.289 0.000 1.217 238 Y HN -0.077 nan 8.280 nan 0.000 0.462 239 P HA 0.287 nan 4.420 nan 0.000 0.271 239 P C -1.059 176.475 177.300 0.390 0.000 1.226 239 P CA 0.127 63.395 63.100 0.280 0.000 0.765 239 P CB 0.661 32.432 31.700 0.119 0.000 0.835 240 A N 2.643 125.781 122.820 0.530 0.000 2.430 240 A HA 0.930 5.251 4.320 0.002 0.000 0.300 240 A C -1.128 176.725 177.584 0.448 0.000 1.124 240 A CA -0.537 51.834 52.037 0.556 0.000 0.766 240 A CB 1.799 21.115 19.000 0.527 0.000 1.328 240 A HN 0.532 nan 8.150 nan 0.000 0.424 241 A N 0.350 123.293 122.820 0.206 0.000 2.606 241 A HA 0.794 5.115 4.320 0.002 0.000 0.293 241 A C -1.055 176.467 177.584 -0.102 0.000 1.082 241 A CA -0.180 51.772 52.037 -0.141 0.000 0.685 241 A CB 1.337 19.847 19.000 -0.815 0.000 1.284 241 A HN 1.568 nan 8.150 nan 0.000 0.408 242 M N 2.421 121.946 119.600 -0.124 0.000 2.098 242 M HA 0.404 4.885 4.480 0.002 0.000 0.265 242 M C -2.936 173.353 176.300 -0.019 0.000 0.940 242 M CA -1.729 53.495 55.300 -0.127 0.000 1.007 242 M CB 2.161 34.515 32.600 -0.410 0.000 1.823 242 M HN 0.362 nan 8.290 nan 0.000 0.453 243 P HA 0.254 nan 4.420 nan 0.000 0.282 243 P C -1.495 175.901 177.300 0.159 0.000 1.262 243 P CA 0.085 63.090 63.100 -0.158 0.000 0.773 243 P CB 0.308 31.890 31.700 -0.196 0.000 0.879 244 F N 2.680 122.609 119.950 -0.035 0.000 2.575 244 F HA 0.272 4.800 4.527 0.002 0.000 0.330 244 F C 1.633 177.471 175.800 0.063 0.000 1.056 244 F CA -1.114 56.865 58.000 -0.034 0.000 0.964 244 F CB 1.785 40.786 39.000 0.001 0.000 1.258 244 F HN 0.410 nan 8.300 nan 0.000 0.484 245 E N 0.721 120.388 120.200 -0.888 0.000 2.268 245 E HA 0.100 4.451 4.350 0.002 0.000 0.195 245 E C -0.108 176.493 176.600 0.002 0.000 0.995 245 E CA 0.946 57.108 56.400 -0.398 0.000 0.836 245 E CB -0.032 29.378 29.700 -0.485 0.000 0.763 245 E HN 0.470 nan 8.360 nan 0.000 0.491 246 S N -1.091 114.548 115.700 -0.102 0.000 2.655 246 S HA 0.331 4.802 4.470 0.002 0.000 0.266 246 S C -0.930 173.854 174.600 0.307 0.000 1.149 246 S CA -1.304 56.970 58.200 0.124 0.000 0.818 246 S CB 1.200 64.460 63.200 0.099 0.000 1.130 246 S HN -0.058 nan 8.310 nan 0.000 0.476 247 K N 0.252 120.809 120.400 0.261 0.000 2.380 247 K HA 0.255 4.576 4.320 0.002 0.000 0.267 247 K C 0.694 177.561 176.600 0.445 0.000 0.990 247 K CA -0.277 56.206 56.287 0.327 0.000 0.946 247 K CB -0.114 32.520 32.500 0.222 0.000 0.937 247 K HN 0.658 nan 8.250 nan 0.000 0.491 248 F N 2.125 122.268 119.950 0.321 0.000 2.171 248 F HA -0.203 4.325 4.527 0.001 0.000 0.300 248 F C 1.933 177.862 175.800 0.216 0.000 1.090 248 F CA 1.614 59.840 58.000 0.377 0.000 1.293 248 F CB -0.072 39.066 39.000 0.229 0.000 1.013 248 F HN 0.667 nan 8.300 nan 0.000 0.486 249 N N -0.410 118.390 118.700 0.167 0.000 2.520 249 N HA -0.137 4.604 4.740 0.002 0.000 0.185 249 N C 0.272 175.716 175.510 -0.110 0.000 1.068 249 N CA 1.061 54.105 53.050 -0.009 0.000 0.911 249 N CB -0.061 38.466 38.487 0.067 0.000 0.961 249 N HN 0.264 nan 8.380 nan 0.000 0.446 250 D N -0.529 119.851 120.400 -0.032 0.000 2.469 250 D HA 0.024 4.665 4.640 0.002 0.000 0.215 250 D C 0.060 176.394 176.300 0.057 0.000 1.154 250 D CA -0.241 53.766 54.000 0.011 0.000 0.832 250 D CB 0.006 40.857 40.800 0.085 0.000 1.008 250 D HN 0.342 nan 8.370 nan 0.000 0.506 251 Y N 0.823 121.121 120.300 -0.003 0.000 2.279 251 Y HA 0.146 4.697 4.550 0.001 0.000 0.350 251 Y C 0.566 176.319 175.900 -0.244 0.000 1.288 251 Y CA -1.410 56.661 58.100 -0.049 0.000 1.547 251 Y CB -0.427 38.024 38.460 -0.014 0.000 1.381 251 Y HN -0.258 nan 8.280 nan 0.000 0.630 252 N N 2.912 121.507 118.700 -0.174 0.000 2.332 252 N HA -0.021 4.720 4.740 0.002 0.000 0.274 252 N C -1.864 173.444 175.510 -0.336 0.000 1.351 252 N CA -0.887 51.659 53.050 -0.840 0.000 0.875 252 N CB 0.450 38.589 38.487 -0.580 0.000 1.140 252 N HN 0.515 nan 8.380 nan 0.000 0.489 253 P HA -0.016 nan 4.420 nan 0.000 0.249 253 P C -0.016 177.198 177.300 -0.144 0.000 1.241 253 P CA 0.696 63.668 63.100 -0.212 0.000 0.781 253 P CB 0.284 31.874 31.700 -0.182 0.000 1.088 254 R N -0.013 120.388 120.500 -0.165 0.000 2.472 254 R HA 0.252 4.593 4.340 0.002 0.000 0.279 254 R C 1.184 177.435 176.300 -0.081 0.000 0.953 254 R CA -0.394 55.647 56.100 -0.099 0.000 1.088 254 R CB 0.036 30.280 30.300 -0.094 0.000 1.197 254 R HN 0.280 nan 8.270 nan 0.000 0.536 255 I N -1.251 119.248 120.570 -0.119 0.000 2.892 255 I HA -0.005 4.166 4.170 0.002 0.000 0.287 255 I C -0.130 175.915 176.117 -0.119 0.000 1.205 255 I CA 0.224 61.422 61.300 -0.169 0.000 1.409 255 I CB 0.081 37.869 38.000 -0.353 0.000 1.367 255 I HN 0.444 nan 8.210 nan 0.000 0.597 256 H N 0.280 119.368 119.070 0.030 0.000 2.862 256 H HA -0.162 4.395 4.556 0.002 0.000 0.290 256 H C -0.058 175.279 175.328 0.014 0.000 1.211 256 H CA 0.509 56.576 56.048 0.031 0.000 1.140 256 H CB -1.822 27.964 29.762 0.040 0.000 1.341 256 H HN 1.020 nan 8.280 nan 0.000 0.392 257 T N -4.415 110.200 114.554 0.102 0.000 2.838 257 T HA 0.336 4.687 4.350 0.002 0.000 0.292 257 T C 1.482 176.202 174.700 0.032 0.000 1.113 257 T CA -0.277 61.853 62.100 0.050 0.000 1.008 257 T CB 1.846 70.729 68.868 0.024 0.000 1.259 257 T HN 0.171 nan 8.240 nan 0.000 0.520 258 T N -1.180 113.384 114.554 0.016 0.000 3.025 258 T HA -0.051 4.300 4.350 0.002 0.000 0.270 258 T C 1.070 175.773 174.700 0.006 0.000 1.126 258 T CA 0.809 62.914 62.100 0.009 0.000 1.105 258 T CB -0.309 68.560 68.868 0.002 0.000 0.884 258 T HN 0.555 nan 8.240 nan 0.000 0.522 259 Q N 0.935 120.736 119.800 0.002 0.000 2.172 259 Q HA 0.194 4.534 4.340 0.002 0.000 0.217 259 Q C -0.166 175.827 176.000 -0.011 0.000 0.832 259 Q CA -0.062 55.738 55.803 -0.005 0.000 1.010 259 Q CB 0.345 29.077 28.738 -0.009 0.000 1.133 259 Q HN 0.522 nan 8.270 nan 0.000 0.489 260 D N 2.455 122.852 120.400 -0.006 0.000 2.545 260 D HA 0.011 4.652 4.640 0.002 0.000 0.227 260 D C -0.304 175.994 176.300 -0.003 0.000 1.150 260 D CA 0.255 54.247 54.000 -0.014 0.000 1.046 260 D CB 0.061 40.860 40.800 -0.003 0.000 1.098 260 D HN 0.089 nan 8.370 nan 0.000 0.502 261 T N -0.689 113.863 114.554 -0.003 0.000 2.942 261 T HA 0.240 4.591 4.350 0.002 0.000 0.289 261 T C 1.159 175.864 174.700 0.009 0.000 1.044 261 T CA -0.972 61.129 62.100 0.002 0.000 1.023 261 T CB 1.417 70.285 68.868 0.001 0.000 1.123 261 T HN 0.051 nan 8.240 nan 0.000 0.512 262 L N 1.641 122.869 121.223 0.009 0.000 2.042 262 L HA 0.094 4.435 4.340 0.002 0.000 0.210 262 L C 2.704 179.589 176.870 0.025 0.000 1.076 262 L CA 2.532 57.383 54.840 0.018 0.000 0.749 262 L CB -1.466 40.601 42.059 0.013 0.000 0.893 262 L HN 0.937 nan 8.230 nan 0.000 0.432 263 A N -0.652 122.179 122.820 0.018 0.000 1.972 263 A HA -0.194 4.127 4.320 0.002 0.000 0.219 263 A C 1.955 179.559 177.584 0.032 0.000 1.169 263 A CA 1.816 53.865 52.037 0.020 0.000 0.635 263 A CB -0.691 18.316 19.000 0.012 0.000 0.810 263 A HN 0.625 nan 8.150 nan 0.000 0.446 264 N N -0.226 118.496 118.700 0.035 0.000 2.398 264 N HA 0.073 4.814 4.740 0.002 0.000 0.188 264 N C 0.673 176.255 175.510 0.119 0.000 1.122 264 N CA 0.505 53.589 53.050 0.057 0.000 0.866 264 N CB 0.141 38.640 38.487 0.020 0.000 0.970 264 N HN 0.415 nan 8.380 nan 0.000 0.462 265 S N -0.045 115.717 115.700 0.104 0.000 2.430 265 S HA 0.116 4.587 4.470 0.002 0.000 0.246 265 S C -0.142 174.513 174.600 0.090 0.000 1.155 265 S CA -0.425 57.866 58.200 0.152 0.000 1.054 265 S CB 0.460 63.713 63.200 0.087 0.000 1.154 265 S HN 0.095 nan 8.310 nan 0.000 0.482 266 D N 1.899 122.334 120.400 0.059 0.000 2.454 266 D HA 0.357 4.998 4.640 0.002 0.000 0.225 266 D C -1.931 174.390 176.300 0.036 0.000 1.081 266 D CA -2.299 51.718 54.000 0.028 0.000 0.864 266 D CB 1.220 42.039 40.800 0.031 0.000 1.040 266 D HN -0.015 nan 8.370 nan 0.000 0.517 267 P HA -0.055 nan 4.420 nan 0.000 0.237 267 P C 1.069 178.385 177.300 0.026 0.000 1.178 267 P CA 0.688 63.803 63.100 0.025 0.000 0.766 267 P CB -0.019 31.692 31.700 0.018 0.000 0.876 268 T N -5.099 109.471 114.554 0.026 0.000 3.081 268 T HA 0.231 4.582 4.350 0.002 0.000 0.255 268 T C 1.677 176.401 174.700 0.040 0.000 1.113 268 T CA 0.785 62.902 62.100 0.028 0.000 1.082 268 T CB -1.112 67.769 68.868 0.023 0.000 0.939 268 T HN 0.191 nan 8.240 nan 0.000 0.506 269 G N 0.751 109.582 108.800 0.052 0.000 2.175 269 G HA2 -0.351 3.610 3.960 0.002 0.000 0.265 269 G HA3 -0.351 3.610 3.960 0.002 0.000 0.265 269 G C 1.068 176.017 174.900 0.082 0.000 0.979 269 G CA 0.909 46.049 45.100 0.067 0.000 0.663 269 G HN 0.643 nan 8.290 nan 0.000 0.533 270 S N -0.826 114.923 115.700 0.081 0.000 2.382 270 S HA -0.147 4.324 4.470 0.002 0.000 0.228 270 S C 1.913 176.597 174.600 0.141 0.000 1.027 270 S CA 1.997 60.249 58.200 0.087 0.000 0.991 270 S CB -0.219 63.022 63.200 0.067 0.000 0.823 270 S HN 0.789 nan 8.310 nan 0.000 0.469 271 H N 1.015 120.117 119.070 0.053 0.000 2.299 271 H HA 0.215 4.772 4.556 0.001 0.000 0.302 271 H C 2.179 177.638 175.328 0.220 0.000 1.078 271 H CA 1.725 57.840 56.048 0.112 0.000 1.323 271 H CB -0.727 29.075 29.762 0.067 0.000 1.381 271 H HN 0.377 nan 8.280 nan 0.000 0.498 272 A N 0.742 123.668 122.820 0.176 0.000 1.972 272 A HA -0.199 4.122 4.320 0.002 0.000 0.219 272 A C 2.277 179.951 177.584 0.150 0.000 1.169 272 A CA 1.786 53.905 52.037 0.135 0.000 0.635 272 A CB -0.604 18.441 19.000 0.074 0.000 0.810 272 A HN 0.510 nan 8.150 nan 0.000 0.446 273 K N 0.137 120.598 120.400 0.102 0.000 2.103 273 K HA -0.210 4.111 4.320 0.002 0.000 0.207 273 K C 1.881 178.502 176.600 0.034 0.000 1.048 273 K CA 1.863 58.189 56.287 0.066 0.000 0.930 273 K CB -0.169 32.360 32.500 0.048 0.000 0.716 273 K HN 0.503 nan 8.250 nan 0.000 0.444 274 K N -0.428 119.965 120.400 -0.011 0.000 2.057 274 K HA -0.115 4.206 4.320 0.002 0.000 0.207 274 K C 1.948 178.401 176.600 -0.246 0.000 1.049 274 K CA 1.631 57.820 56.287 -0.164 0.000 0.931 274 K CB -0.189 32.123 32.500 -0.314 0.000 0.714 274 K HN 0.096 nan 8.250 nan 0.000 0.440 275 F N 1.187 121.050 119.950 -0.145 0.000 2.234 275 F HA -0.142 4.386 4.527 0.002 0.000 0.299 275 F C 2.517 178.290 175.800 -0.045 0.000 1.087 275 F CA 1.083 59.011 58.000 -0.120 0.000 1.340 275 F CB -0.797 38.117 39.000 -0.144 0.000 1.031 275 F HN -0.028 nan 8.300 nan 0.000 0.500 276 T N -0.584 114.057 114.554 0.145 0.000 2.746 276 T HA -0.205 4.146 4.350 0.002 0.000 0.267 276 T C 1.916 176.654 174.700 0.064 0.000 1.039 276 T CA 1.406 63.568 62.100 0.104 0.000 1.142 276 T CB -0.320 68.599 68.868 0.086 0.000 0.866 276 T HN 0.314 nan 8.240 nan 0.000 0.444 277 Q N 0.151 119.965 119.800 0.024 0.000 2.084 277 Q HA -0.043 4.298 4.340 0.002 0.000 0.202 277 Q C 2.357 178.358 176.000 0.002 0.000 0.978 277 Q CA 1.003 56.808 55.803 0.003 0.000 0.844 277 Q CB -0.350 28.379 28.738 -0.015 0.000 0.898 277 Q HN 0.311 nan 8.270 nan 0.000 0.426 278 L N 0.463 121.674 121.223 -0.020 0.000 2.046 278 L HA -0.074 4.267 4.340 0.002 0.000 0.208 278 L C 2.083 179.007 176.870 0.089 0.000 1.077 278 L CA 2.300 57.141 54.840 0.002 0.000 0.747 278 L CB -0.988 41.023 42.059 -0.079 0.000 0.896 278 L HN 0.176 nan 8.230 nan 0.000 0.432 279 G N -0.708 108.158 108.800 0.109 0.000 2.422 279 G HA2 -0.254 3.707 3.960 0.002 0.000 0.218 279 G HA3 -0.254 3.707 3.960 0.002 0.000 0.218 279 G C 1.555 176.601 174.900 0.243 0.000 1.140 279 G CA 0.864 46.084 45.100 0.201 0.000 0.775 279 G HN 0.411 nan 8.290 nan 0.000 0.545 280 L N 1.258 122.561 121.223 0.134 0.000 2.056 280 L HA 0.247 4.588 4.340 0.002 0.000 0.207 280 L C 3.004 179.890 176.870 0.025 0.000 1.078 280 L CA 1.980 56.870 54.840 0.083 0.000 0.749 280 L CB -0.682 41.402 42.059 0.042 0.000 0.901 280 L HN 0.206 nan 8.230 nan 0.000 0.433 281 A N -1.201 121.618 122.820 -0.003 0.000 1.902 281 A HA -0.288 4.033 4.320 0.002 0.000 0.217 281 A C 2.304 179.923 177.584 0.059 0.000 1.181 281 A CA 1.792 53.770 52.037 -0.098 0.000 0.623 281 A CB -1.222 17.698 19.000 -0.133 0.000 0.818 281 A HN 0.657 nan 8.150 nan 0.000 0.443 282 Y N 0.773 121.107 120.300 0.057 0.000 2.128 282 Y HA -0.131 4.420 4.550 0.001 0.000 0.284 282 Y C 2.568 178.548 175.900 0.135 0.000 1.154 282 Y CA 1.463 59.661 58.100 0.163 0.000 1.149 282 Y CB -0.661 37.923 38.460 0.207 0.000 0.976 282 Y HN 0.289 nan 8.280 nan 0.000 0.505 283 A N 0.531 123.338 122.820 -0.021 0.000 1.902 283 A HA -0.150 4.171 4.320 0.002 0.000 0.217 283 A C 2.307 179.858 177.584 -0.056 0.000 1.181 283 A CA 2.027 53.988 52.037 -0.127 0.000 0.623 283 A CB -1.141 17.910 19.000 0.085 0.000 0.818 283 A HN 0.600 nan 8.150 nan 0.000 0.443 284 I N -0.656 119.846 120.570 -0.113 0.000 2.202 284 I HA -0.192 3.979 4.170 0.002 0.000 0.242 284 I C 2.581 178.692 176.117 -0.011 0.000 1.091 284 I CA 1.257 62.457 61.300 -0.167 0.000 1.368 284 I CB -0.329 37.467 38.000 -0.340 0.000 1.058 284 I HN 0.293 nan 8.210 nan 0.000 0.410 285 E N 0.454 120.648 120.200 -0.009 0.000 2.028 285 E HA -0.152 4.199 4.350 0.002 0.000 0.191 285 E C 2.269 178.893 176.600 0.041 0.000 0.988 285 E CA 1.239 57.681 56.400 0.070 0.000 0.799 285 E CB -0.177 29.645 29.700 0.203 0.000 0.755 285 E HN 0.374 nan 8.360 nan 0.000 0.447 286 M N -0.151 119.422 119.600 -0.044 0.000 2.296 286 M HA -0.021 4.460 4.480 0.002 0.000 0.265 286 M C 2.195 178.407 176.300 -0.147 0.000 1.064 286 M CA 1.021 56.227 55.300 -0.156 0.000 1.109 286 M CB -1.017 31.356 32.600 -0.378 0.000 1.396 286 M HN 0.078 nan 8.290 nan 0.000 0.430 287 G N -1.104 107.648 108.800 -0.080 0.000 2.572 287 G HA2 -0.058 3.903 3.960 0.002 0.000 0.216 287 G HA3 -0.058 3.903 3.960 0.002 0.000 0.216 287 G C 1.574 176.470 174.900 -0.006 0.000 1.133 287 G CA 0.521 45.606 45.100 -0.025 0.000 0.791 287 G HN 0.468 nan 8.290 nan 0.000 0.538 288 S N -0.020 115.707 115.700 0.046 0.000 2.503 288 S HA 0.496 4.967 4.470 0.002 0.000 0.215 288 S C 1.277 175.867 174.600 -0.017 0.000 1.003 288 S CA 0.138 58.356 58.200 0.029 0.000 0.910 288 S CB 0.415 63.662 63.200 0.079 0.000 0.790 288 S HN 0.560 nan 8.310 nan 0.000 0.514 289 A N 1.630 124.431 122.820 -0.031 0.000 2.304 289 A HA 0.550 4.871 4.320 0.002 0.000 0.271 289 A C 1.057 178.599 177.584 -0.070 0.000 1.091 289 A CA 0.129 52.139 52.037 -0.044 0.000 0.812 289 A CB 0.339 19.311 19.000 -0.048 0.000 1.056 289 A HN 0.341 nan 8.150 nan 0.000 0.489 290 T N -2.599 111.916 114.554 -0.064 0.000 3.186 290 T HA 0.540 4.891 4.350 0.002 0.000 0.292 290 T C 0.624 175.289 174.700 -0.058 0.000 0.915 290 T CA 0.947 63.003 62.100 -0.072 0.000 0.902 290 T CB -0.345 68.480 68.868 -0.072 0.000 1.192 290 T HN 2.601 nan 8.240 nan 0.000 0.563 291 G N 0.000 108.770 108.800 -0.050 0.000 5.446 291 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 291 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 291 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 291 G HN 0.000 nan 8.290 nan 0.000 0.925