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 1f8m_1_D DATA FIRST_RESID 1 DATA SEQUENCE ASVVGTPKSA EQIQQEWDTN PRWKDVTRTY SAEDVVALQG SVVEEHTLAR DATA SEQUENCE RGAEVLWEQL HDLEWVNALG ALTGNMAVQQ VRAGLKAIYL SGWQVAGDAN DATA SEQUENCE LSGHTYPDQS LYPANSVPQV VRRINNALQR ADQIAKIEGD TSVENWLAPI DATA SEQUENCE VADGEAGFGG ALNVYELQKA LIAAGVAGSH WEDQLASEKK CGHLGGKVLI DATA SEQUENCE PTQQHIRTLT SARLAADVAD VPTVVIARTD AEAATLITSD VDERDQPFIT DATA SEQUENCE GERTREGFYR TKNGIEPCIA RAKAYAPFAD LIWMETGTPD LEAARQFSEA DATA SEQUENCE VKAEYPDQML AYNCSPSFNW KKHLDDATIA KFQKELAAMG FKFQFITLAG DATA SEQUENCE FHALNYSMFD LAYGYAQNQM SAYVELQERE FAAEERGYTA TKHQREVGAG DATA SEQUENCE YFDRIATTVD PNSSTTALTG STEEGQF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 S N -1.859 113.838 115.700 -0.004 0.000 2.656 2 S HA 0.612 5.082 4.470 -0.000 0.000 0.273 2 S C 0.272 174.869 174.600 -0.005 0.000 1.168 2 S CA 0.376 58.574 58.200 -0.004 0.000 0.817 2 S CB 1.370 64.568 63.200 -0.004 0.000 1.146 2 S HN 2.178 nan 8.310 nan 0.000 0.475 3 V N 0.665 120.575 119.914 -0.006 0.000 3.660 3 V HA 0.488 4.607 4.120 -0.000 0.000 0.276 3 V C 0.299 176.389 176.094 -0.008 0.000 1.317 3 V CA 0.168 62.464 62.300 -0.007 0.000 1.097 3 V CB 0.083 31.902 31.823 -0.006 0.000 0.863 3 V HN 0.519 nan 8.190 nan 0.000 0.438 4 V N 2.826 122.736 119.914 -0.008 0.000 2.694 4 V HA 0.450 4.569 4.120 -0.000 0.000 0.306 4 V C 1.791 177.877 176.094 -0.013 0.000 1.054 4 V CA 1.390 63.684 62.300 -0.010 0.000 1.161 4 V CB -0.255 31.562 31.823 -0.010 0.000 0.916 4 V HN 1.026 nan 8.190 nan 0.000 0.490 5 G N 3.392 112.182 108.800 -0.017 0.000 2.153 5 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 5 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 5 G C 0.307 175.197 174.900 -0.016 0.000 0.994 5 G CA 0.293 45.380 45.100 -0.021 0.000 0.698 5 G HN 0.804 nan 8.290 nan 0.000 0.521 6 T N 2.359 116.906 114.554 -0.013 0.000 2.916 6 T HA 0.424 4.773 4.350 -0.000 0.000 0.303 6 T C -1.441 173.251 174.700 -0.013 0.000 1.025 6 T CA -0.046 62.047 62.100 -0.012 0.000 1.142 6 T CB 1.158 70.020 68.868 -0.011 0.000 0.947 6 T HN 0.201 nan 8.240 nan 0.000 0.544 7 P HA 0.251 nan 4.420 nan 0.000 0.272 7 P C -0.134 177.153 177.300 -0.023 0.000 1.230 7 P CA -0.546 62.545 63.100 -0.015 0.000 0.788 7 P CB 0.566 32.257 31.700 -0.015 0.000 0.949 8 K N 0.511 120.893 120.400 -0.029 0.000 2.258 8 K HA 0.270 4.589 4.320 -0.000 0.000 0.264 8 K C 0.742 177.309 176.600 -0.055 0.000 1.007 8 K CA -0.303 55.960 56.287 -0.041 0.000 0.941 8 K CB 0.288 32.757 32.500 -0.051 0.000 0.966 8 K HN 0.553 nan 8.250 nan 0.000 0.480 9 S N 0.608 116.273 115.700 -0.059 0.000 2.614 9 S HA 0.177 4.646 4.470 -0.000 0.000 0.265 9 S C 1.199 175.738 174.600 -0.102 0.000 1.303 9 S CA -0.205 57.956 58.200 -0.065 0.000 1.000 9 S CB 1.444 64.612 63.200 -0.053 0.000 0.935 9 S HN 0.651 nan 8.310 nan 0.000 0.551 10 A N 0.943 123.701 122.820 -0.103 0.000 1.933 10 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 10 A C 1.980 179.460 177.584 -0.174 0.000 1.175 10 A CA 1.695 53.643 52.037 -0.148 0.000 0.628 10 A CB -1.103 17.835 19.000 -0.103 0.000 0.814 10 A HN 0.865 nan 8.150 nan 0.000 0.444 11 E N 0.405 120.535 120.200 -0.116 0.000 2.077 11 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 11 E C 2.183 178.712 176.600 -0.118 0.000 0.989 11 E CA 1.636 57.976 56.400 -0.100 0.000 0.800 11 E CB -0.475 29.189 29.700 -0.060 0.000 0.746 11 E HN 0.781 nan 8.360 nan 0.000 0.452 12 Q N 0.053 119.786 119.800 -0.112 0.000 2.096 12 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 12 Q C 2.348 178.247 176.000 -0.168 0.000 0.982 12 Q CA 1.293 57.035 55.803 -0.102 0.000 0.850 12 Q CB -0.290 28.403 28.738 -0.076 0.000 0.901 12 Q HN 0.334 nan 8.270 nan 0.000 0.422 13 I N 0.562 120.964 120.570 -0.281 0.000 2.142 13 I HA -0.300 3.870 4.170 -0.000 0.000 0.240 13 I C 2.601 178.291 176.117 -0.712 0.000 1.078 13 I CA 1.218 62.197 61.300 -0.534 0.000 1.343 13 I CB -0.315 37.257 38.000 -0.714 0.000 1.046 13 I HN 0.210 nan 8.210 nan 0.000 0.405 14 Q N 1.089 120.561 119.800 -0.547 0.000 2.152 14 Q HA -0.301 4.038 4.340 -0.000 0.000 0.206 14 Q C 2.078 178.012 176.000 -0.110 0.000 0.985 14 Q CA 2.022 57.628 55.803 -0.328 0.000 0.863 14 Q CB -0.339 28.298 28.738 -0.169 0.000 0.904 14 Q HN 0.522 nan 8.270 nan 0.000 0.422 15 Q N -0.278 119.464 119.800 -0.096 0.000 2.050 15 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 15 Q C 1.772 177.814 176.000 0.069 0.000 0.980 15 Q CA 1.775 57.577 55.803 -0.002 0.000 0.840 15 Q CB -0.054 28.677 28.738 -0.010 0.000 0.898 15 Q HN 0.551 nan 8.270 nan 0.000 0.424 16 E N -0.560 119.674 120.200 0.057 0.000 2.077 16 E HA -0.196 4.153 4.350 -0.000 0.000 0.193 16 E C 1.697 178.579 176.600 0.471 0.000 0.989 16 E CA 1.076 57.610 56.400 0.223 0.000 0.800 16 E CB -0.185 29.656 29.700 0.235 0.000 0.746 16 E HN 0.528 nan 8.360 nan 0.000 0.452 17 W N 1.627 123.010 121.300 0.138 0.000 2.363 17 W HA -0.124 4.536 4.660 -0.000 0.000 0.296 17 W C 1.724 178.330 176.519 0.145 0.000 1.212 17 W CA 0.604 57.995 57.345 0.078 0.000 1.260 17 W CB -0.753 28.623 29.460 -0.141 0.000 1.131 17 W HN 0.101 nan 8.180 nan 0.000 0.530 18 D N -1.271 119.314 120.400 0.307 0.000 2.149 18 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 18 D C 2.129 178.529 176.300 0.167 0.000 0.972 18 D CA 2.359 56.478 54.000 0.197 0.000 0.835 18 D CB -0.445 40.432 40.800 0.128 0.000 0.966 18 D HN 0.258 nan 8.370 nan 0.000 0.476 19 T N -2.512 112.144 114.554 0.170 0.000 3.018 19 T HA 0.001 4.351 4.350 -0.000 0.000 0.246 19 T C 0.927 175.700 174.700 0.121 0.000 1.026 19 T CA -0.342 61.833 62.100 0.124 0.000 1.081 19 T CB 0.143 69.065 68.868 0.090 0.000 0.970 19 T HN -0.162 nan 8.240 nan 0.000 0.475 20 N N 3.232 122.030 118.700 0.163 0.000 2.475 20 N HA 0.153 4.892 4.740 -0.000 0.000 0.267 20 N C -2.046 173.471 175.510 0.011 0.000 1.169 20 N CA -1.488 51.602 53.050 0.066 0.000 0.947 20 N CB 1.678 40.182 38.487 0.028 0.000 1.061 20 N HN 0.052 nan 8.380 nan 0.000 0.466 21 P HA -0.058 nan 4.420 nan 0.000 0.228 21 P C 1.045 178.309 177.300 -0.060 0.000 1.151 21 P CA 0.633 63.734 63.100 0.001 0.000 0.770 21 P CB 0.303 32.012 31.700 0.016 0.000 0.786 22 R N -0.388 119.917 120.500 -0.324 0.000 2.096 22 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 22 R C 1.342 177.174 176.300 -0.781 0.000 1.127 22 R CA 1.516 57.138 56.100 -0.796 0.000 0.968 22 R CB -1.363 28.109 30.300 -1.380 0.000 0.861 22 R HN 0.275 nan 8.270 nan 0.000 0.440 23 W N 0.895 122.141 121.300 -0.090 0.000 3.353 23 W HA 0.215 4.875 4.660 -0.000 0.000 0.304 23 W C 1.656 178.147 176.519 -0.046 0.000 1.273 23 W CA -0.852 56.433 57.345 -0.099 0.000 1.773 23 W CB 0.192 29.617 29.460 -0.059 0.000 1.095 23 W HN 0.033 nan 8.180 nan 0.000 0.676 24 K N 1.374 121.864 120.400 0.149 0.000 2.030 24 K HA -0.243 4.077 4.320 -0.000 0.000 0.222 24 K C 0.498 177.170 176.600 0.120 0.000 1.056 24 K CA 2.042 58.408 56.287 0.132 0.000 0.957 24 K CB -0.462 32.117 32.500 0.131 0.000 0.727 24 K HN 0.121 nan 8.250 nan 0.000 0.452 25 D N 0.713 121.192 120.400 0.131 0.000 2.427 25 D HA 0.071 4.711 4.640 -0.000 0.000 0.224 25 D C -0.552 175.768 176.300 0.033 0.000 1.157 25 D CA -0.001 54.058 54.000 0.098 0.000 0.828 25 D CB 0.597 41.481 40.800 0.140 0.000 0.974 25 D HN -0.082 nan 8.370 nan 0.000 0.498 26 V N 1.403 121.336 119.914 0.031 0.000 2.350 26 V HA 0.162 4.282 4.120 -0.000 0.000 0.276 26 V C 0.644 176.610 176.094 -0.213 0.000 1.028 26 V CA -0.319 61.947 62.300 -0.057 0.000 0.860 26 V CB 1.533 33.397 31.823 0.068 0.000 0.990 26 V HN -0.054 nan 8.190 nan 0.000 0.453 27 T N 6.513 120.876 114.554 -0.319 0.000 2.817 27 T HA 0.489 4.838 4.350 -0.000 0.000 0.293 27 T C 0.039 174.508 174.700 -0.386 0.000 0.964 27 T CA -0.358 61.514 62.100 -0.380 0.000 1.085 27 T CB 0.474 69.015 68.868 -0.545 0.000 0.921 27 T HN 0.556 nan 8.240 nan 0.000 0.502 28 R N 1.680 121.896 120.500 -0.472 0.000 2.451 28 R HA 0.304 4.644 4.340 -0.000 0.000 0.307 28 R C 1.121 177.104 176.300 -0.527 0.000 0.965 28 R CA -0.437 55.219 56.100 -0.739 0.000 0.865 28 R CB 1.102 30.656 30.300 -1.243 0.000 1.174 28 R HN 0.763 nan 8.270 nan 0.000 0.455 29 T N -1.078 113.256 114.554 -0.368 0.000 3.148 29 T HA 0.025 4.375 4.350 -0.000 0.000 0.253 29 T C 0.458 175.116 174.700 -0.069 0.000 1.134 29 T CA 0.388 62.413 62.100 -0.124 0.000 1.051 29 T CB -0.317 68.570 68.868 0.030 0.000 0.959 29 T HN 0.497 nan 8.240 nan 0.000 0.525 30 Y N 0.787 121.091 120.300 0.007 0.000 2.602 30 Y HA 0.805 5.355 4.550 -0.000 0.000 0.330 30 Y C 0.186 176.151 175.900 0.107 0.000 1.114 30 Y CA -2.016 56.109 58.100 0.042 0.000 1.182 30 Y CB 0.774 39.256 38.460 0.036 0.000 1.305 30 Y HN 0.077 nan 8.280 nan 0.000 0.502 31 S N -0.100 115.824 115.700 0.373 0.000 2.722 31 S HA 0.672 5.142 4.470 -0.000 0.000 0.292 31 S C 0.943 175.795 174.600 0.420 0.000 1.135 31 S CA -0.370 58.035 58.200 0.341 0.000 1.003 31 S CB 1.363 64.671 63.200 0.180 0.000 1.067 31 S HN 1.183 nan 8.310 nan 0.000 0.546 32 A N 0.755 123.703 122.820 0.214 0.000 1.933 32 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 32 A C 1.882 179.434 177.584 -0.052 0.000 1.175 32 A CA 1.691 53.627 52.037 -0.169 0.000 0.628 32 A CB -1.186 17.509 19.000 -0.509 0.000 0.814 32 A HN 0.869 nan 8.150 nan 0.000 0.444 33 E N 0.742 120.941 120.200 -0.002 0.000 2.110 33 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 33 E C 1.479 178.090 176.600 0.020 0.000 0.988 33 E CA 1.238 57.636 56.400 -0.005 0.000 0.804 33 E CB -0.306 29.396 29.700 0.004 0.000 0.745 33 E HN 0.556 nan 8.360 nan 0.000 0.458 34 D N -0.138 120.304 120.400 0.070 0.000 2.123 34 D HA -0.125 4.515 4.640 -0.000 0.000 0.196 34 D C 1.964 178.270 176.300 0.010 0.000 0.992 34 D CA 0.907 54.938 54.000 0.052 0.000 0.833 34 D CB -0.206 40.660 40.800 0.110 0.000 0.954 34 D HN 0.049 nan 8.370 nan 0.000 0.455 35 V N 0.784 120.726 119.914 0.046 0.000 2.295 35 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 35 V C 2.709 178.801 176.094 -0.003 0.000 1.049 35 V CA 1.121 63.433 62.300 0.020 0.000 1.024 35 V CB -0.510 31.369 31.823 0.093 0.000 0.648 35 V HN 0.054 nan 8.190 nan 0.000 0.447 36 V N 0.489 120.392 119.914 -0.018 0.000 2.392 36 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 36 V C 2.705 178.788 176.094 -0.019 0.000 1.059 36 V CA 1.940 64.225 62.300 -0.026 0.000 1.051 36 V CB -1.296 30.502 31.823 -0.041 0.000 0.658 36 V HN 0.569 nan 8.190 nan 0.000 0.455 37 A N -0.243 122.566 122.820 -0.019 0.000 2.024 37 A HA -0.120 4.199 4.320 -0.000 0.000 0.220 37 A C 2.067 179.636 177.584 -0.026 0.000 1.164 37 A CA 1.677 53.701 52.037 -0.021 0.000 0.643 37 A CB -0.469 18.518 19.000 -0.022 0.000 0.806 37 A HN 0.573 nan 8.150 nan 0.000 0.451 38 L N -1.321 119.886 121.223 -0.027 0.000 2.592 38 L HA 0.047 4.387 4.340 -0.000 0.000 0.227 38 L C 1.991 178.863 176.870 0.002 0.000 1.127 38 L CA 0.186 55.009 54.840 -0.028 0.000 0.884 38 L CB -0.118 41.914 42.059 -0.045 0.000 1.065 38 L HN 0.401 nan 8.230 nan 0.000 0.457 39 Q N 0.312 120.116 119.800 0.007 0.000 2.403 39 Q HA 0.179 4.519 4.340 -0.000 0.000 0.203 39 Q C 1.330 177.337 176.000 0.012 0.000 0.932 39 Q CA 0.384 56.199 55.803 0.019 0.000 0.945 39 Q CB 0.460 29.207 28.738 0.015 0.000 1.045 39 Q HN 0.494 nan 8.270 nan 0.000 0.511 40 G N 1.346 110.148 108.800 0.002 0.000 2.575 40 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.267 40 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.267 40 G C 0.489 175.388 174.900 -0.002 0.000 1.264 40 G CA 0.294 45.394 45.100 0.000 0.000 0.935 40 G HN 0.471 nan 8.290 nan 0.000 0.568 41 S N -1.524 114.175 115.700 -0.002 0.000 2.539 41 S HA 0.579 5.049 4.470 -0.000 0.000 0.221 41 S C 0.238 174.835 174.600 -0.004 0.000 0.987 41 S CA 0.769 58.966 58.200 -0.004 0.000 0.929 41 S CB 0.645 63.842 63.200 -0.005 0.000 0.832 41 S HN 1.504 nan 8.310 nan 0.000 0.492 42 V N 1.343 121.256 119.914 -0.001 0.000 2.733 42 V HA 0.493 4.613 4.120 -0.000 0.000 0.306 42 V C -1.034 175.060 176.094 -0.001 0.000 1.084 42 V CA -0.747 61.551 62.300 -0.004 0.000 0.905 42 V CB 2.089 33.909 31.823 -0.004 0.000 1.010 42 V HN 0.158 nan 8.190 nan 0.000 0.424 43 V N 3.634 123.541 119.914 -0.010 0.000 2.350 43 V HA 0.373 4.493 4.120 -0.000 0.000 0.285 43 V C 0.157 176.216 176.094 -0.059 0.000 1.014 43 V CA -0.687 61.606 62.300 -0.011 0.000 0.831 43 V CB 1.511 33.333 31.823 -0.001 0.000 1.000 43 V HN 0.932 nan 8.190 nan 0.000 0.433 44 E N 2.747 122.891 120.200 -0.093 0.000 2.384 44 E HA 0.146 4.496 4.350 -0.000 0.000 0.266 44 E C -0.102 176.246 176.600 -0.420 0.000 1.012 44 E CA -0.167 56.102 56.400 -0.217 0.000 0.901 44 E CB 1.023 30.589 29.700 -0.223 0.000 0.967 44 E HN 0.678 nan 8.360 nan 0.000 0.435 45 E N 2.689 122.705 120.200 -0.307 0.000 2.338 45 E HA -0.011 4.338 4.350 -0.000 0.000 0.272 45 E C -0.984 175.374 176.600 -0.402 0.000 1.029 45 E CA -0.062 56.184 56.400 -0.256 0.000 0.872 45 E CB 0.484 30.120 29.700 -0.107 0.000 1.015 45 E HN 0.370 nan 8.360 nan 0.000 0.417 46 H N 4.685 123.774 119.070 0.033 0.000 2.539 46 H HA 0.181 4.737 4.556 -0.000 0.000 0.247 46 H C 0.347 175.697 175.328 0.037 0.000 1.363 46 H CA -0.230 55.838 56.048 0.033 0.000 1.371 46 H CB 0.602 30.384 29.762 0.034 0.000 1.438 46 H HN 0.548 nan 8.280 nan 0.000 0.523 47 T N 2.089 116.699 114.554 0.095 0.000 2.607 47 T HA -0.140 4.209 4.350 -0.000 0.000 0.267 47 T C 2.351 177.102 174.700 0.086 0.000 1.049 47 T CA 1.070 63.214 62.100 0.074 0.000 1.162 47 T CB 0.082 68.980 68.868 0.049 0.000 0.863 47 T HN 0.394 nan 8.240 nan 0.000 0.424 48 L N 0.661 121.937 121.223 0.088 0.000 2.141 48 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 48 L C 3.070 179.990 176.870 0.084 0.000 1.094 48 L CA 0.992 55.879 54.840 0.079 0.000 0.763 48 L CB -0.780 41.320 42.059 0.068 0.000 0.908 48 L HN 0.259 nan 8.230 nan 0.000 0.437 49 A N 0.314 123.193 122.820 0.099 0.000 1.902 49 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 49 A C 2.482 180.124 177.584 0.097 0.000 1.181 49 A CA 1.663 53.752 52.037 0.087 0.000 0.623 49 A CB -0.497 18.551 19.000 0.080 0.000 0.818 49 A HN 0.340 nan 8.150 nan 0.000 0.443 50 R N -0.685 119.881 120.500 0.111 0.000 2.061 50 R HA -0.093 4.246 4.340 -0.000 0.000 0.230 50 R C 2.486 178.837 176.300 0.086 0.000 1.140 50 R CA 1.420 57.581 56.100 0.101 0.000 0.940 50 R CB -0.369 29.991 30.300 0.099 0.000 0.839 50 R HN 0.497 nan 8.270 nan 0.000 0.429 51 R N -0.274 120.274 120.500 0.080 0.000 2.096 51 R HA -0.137 4.203 4.340 -0.000 0.000 0.240 51 R C 2.215 178.563 176.300 0.081 0.000 1.139 51 R CA 1.985 58.130 56.100 0.075 0.000 0.952 51 R CB -0.729 29.613 30.300 0.070 0.000 0.854 51 R HN 0.457 nan 8.270 nan 0.000 0.436 52 G N -0.264 108.586 108.800 0.083 0.000 2.418 52 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 52 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 52 G C 1.496 176.454 174.900 0.098 0.000 1.158 52 G CA 0.861 46.013 45.100 0.086 0.000 0.771 52 G HN 0.507 nan 8.290 nan 0.000 0.545 53 A N 0.856 123.733 122.820 0.096 0.000 1.858 53 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 53 A C 2.155 179.818 177.584 0.132 0.000 1.190 53 A CA 1.976 54.077 52.037 0.107 0.000 0.617 53 A CB -0.488 18.564 19.000 0.087 0.000 0.827 53 A HN 0.448 nan 8.150 nan 0.000 0.443 54 E N -0.413 119.850 120.200 0.105 0.000 2.038 54 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 54 E C 2.032 178.730 176.600 0.163 0.000 1.000 54 E CA 1.525 57.996 56.400 0.119 0.000 0.803 54 E CB -0.372 29.377 29.700 0.080 0.000 0.750 54 E HN 0.370 nan 8.360 nan 0.000 0.448 55 V N 1.422 121.411 119.914 0.126 0.000 2.332 55 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 55 V C 2.354 178.532 176.094 0.140 0.000 1.055 55 V CA 1.626 63.995 62.300 0.116 0.000 1.038 55 V CB -0.463 31.414 31.823 0.089 0.000 0.651 55 V HN 0.244 nan 8.190 nan 0.000 0.450 56 L N -0.522 120.797 121.223 0.160 0.000 2.083 56 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 56 L C 2.133 179.142 176.870 0.231 0.000 1.083 56 L CA 2.005 56.947 54.840 0.170 0.000 0.752 56 L CB -0.722 41.427 42.059 0.149 0.000 0.899 56 L HN 0.518 nan 8.230 nan 0.000 0.433 57 W N 0.715 122.059 121.300 0.074 0.000 2.354 57 W HA -0.236 4.424 4.660 -0.000 0.000 0.315 57 W C 2.204 178.838 176.519 0.192 0.000 1.206 57 W CA 1.957 59.373 57.345 0.120 0.000 1.290 57 W CB -0.066 29.418 29.460 0.039 0.000 1.152 57 W HN 0.273 nan 8.180 nan 0.000 0.489 58 E N 0.072 120.387 120.200 0.191 0.000 2.070 58 E HA -0.321 4.029 4.350 -0.000 0.000 0.197 58 E C 2.147 178.776 176.600 0.047 0.000 1.004 58 E CA 1.963 58.409 56.400 0.076 0.000 0.805 58 E CB -0.541 29.210 29.700 0.084 0.000 0.744 58 E HN 0.488 nan 8.360 nan 0.000 0.451 59 Q N 0.302 120.139 119.800 0.061 0.000 2.084 59 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 59 Q C 2.398 178.405 176.000 0.012 0.000 0.978 59 Q CA 0.903 56.730 55.803 0.040 0.000 0.844 59 Q CB -0.138 28.637 28.738 0.062 0.000 0.898 59 Q HN 0.320 nan 8.270 nan 0.000 0.426 60 L N -0.199 121.010 121.223 -0.023 0.000 2.127 60 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 60 L C 1.658 178.350 176.870 -0.297 0.000 1.089 60 L CA 1.284 56.037 54.840 -0.144 0.000 0.757 60 L CB -0.247 41.652 42.059 -0.267 0.000 0.899 60 L HN 0.323 nan 8.230 nan 0.000 0.434 61 H N -2.054 116.874 119.070 -0.237 0.000 2.595 61 H HA 0.010 4.566 4.556 -0.000 0.000 0.265 61 H C 1.196 176.462 175.328 -0.103 0.000 0.953 61 H CA 0.464 56.391 56.048 -0.202 0.000 1.197 61 H CB 0.280 29.871 29.762 -0.284 0.000 1.438 61 H HN 0.200 nan 8.280 nan 0.000 0.531 62 D N -0.302 120.115 120.400 0.028 0.000 2.392 62 D HA 0.119 4.758 4.640 -0.000 0.000 0.206 62 D C 0.304 176.602 176.300 -0.002 0.000 1.046 62 D CA 0.233 54.241 54.000 0.014 0.000 0.865 62 D CB 0.925 41.731 40.800 0.009 0.000 0.969 62 D HN 0.235 nan 8.370 nan 0.000 0.509 63 L N 0.468 121.686 121.223 -0.008 0.000 2.331 63 L HA 0.331 4.671 4.340 -0.000 0.000 0.268 63 L C 1.716 178.593 176.870 0.012 0.000 1.015 63 L CA -0.692 54.131 54.840 -0.028 0.000 0.807 63 L CB 1.664 43.685 42.059 -0.064 0.000 1.293 63 L HN -0.266 nan 8.230 nan 0.000 0.451 64 E N 0.409 120.615 120.200 0.010 0.000 2.077 64 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 64 E C -0.825 175.974 176.600 0.330 0.000 0.989 64 E CA 1.669 58.163 56.400 0.157 0.000 0.800 64 E CB 0.283 30.108 29.700 0.210 0.000 0.746 64 E HN 0.541 nan 8.360 nan 0.000 0.452 65 W N -2.641 118.654 121.300 -0.008 0.000 3.057 65 W HA 0.464 5.124 4.660 -0.000 0.000 0.328 65 W C -2.198 174.332 176.519 0.019 0.000 1.232 65 W CA -0.971 56.378 57.345 0.007 0.000 1.187 65 W CB 0.694 30.156 29.460 0.003 0.000 1.417 65 W HN -0.403 nan 8.180 nan 0.000 0.569 66 V N 4.142 124.212 119.914 0.261 0.000 2.384 66 V HA 0.402 4.522 4.120 -0.000 0.000 0.287 66 V C -0.418 175.743 176.094 0.112 0.000 1.020 66 V CA -0.568 61.813 62.300 0.135 0.000 0.850 66 V CB 0.701 32.719 31.823 0.325 0.000 0.987 66 V HN 0.587 nan 8.190 nan 0.000 0.436 67 N N 3.928 122.620 118.700 -0.014 0.000 2.525 67 N HA 0.938 5.678 4.740 -0.000 0.000 0.288 67 N C -0.641 174.843 175.510 -0.043 0.000 1.242 67 N CA -0.596 52.440 53.050 -0.022 0.000 0.905 67 N CB 2.218 40.770 38.487 0.109 0.000 1.258 67 N HN 0.809 nan 8.380 nan 0.000 0.551 68 A N -0.863 121.932 122.820 -0.041 0.000 2.586 68 A HA 0.614 4.934 4.320 -0.000 0.000 0.291 68 A C -1.842 175.806 177.584 0.108 0.000 1.062 68 A CA -0.825 51.259 52.037 0.079 0.000 0.666 68 A CB 0.676 19.800 19.000 0.208 0.000 1.281 68 A HN 0.549 nan 8.150 nan 0.000 0.421 69 L N 0.852 122.172 121.223 0.161 0.000 2.333 69 L HA 0.690 5.030 4.340 -0.000 0.000 0.269 69 L C 0.969 178.009 176.870 0.283 0.000 1.010 69 L CA -1.010 53.932 54.840 0.171 0.000 0.818 69 L CB 2.023 44.152 42.059 0.117 0.000 1.306 69 L HN 0.984 nan 8.230 nan 0.000 0.430 70 G N 0.965 109.964 108.800 0.331 0.000 2.398 70 G HA2 0.477 4.437 3.960 -0.000 0.000 0.246 70 G HA3 0.477 4.437 3.960 -0.000 0.000 0.246 70 G C -0.506 174.532 174.900 0.229 0.000 1.289 70 G CA -0.082 45.251 45.100 0.389 0.000 0.869 70 G HN 0.714 nan 8.290 nan 0.000 0.543 71 A N 2.086 125.004 122.820 0.163 0.000 2.343 71 A HA 0.605 4.925 4.320 -0.000 0.000 0.316 71 A C 0.531 178.165 177.584 0.082 0.000 1.104 71 A CA -0.707 51.401 52.037 0.117 0.000 0.768 71 A CB 1.252 20.313 19.000 0.101 0.000 1.213 71 A HN 1.365 nan 8.150 nan 0.000 0.456 72 L N 1.008 122.283 121.223 0.087 0.000 2.817 72 L HA 0.425 4.765 4.340 -0.000 0.000 0.248 72 L C 0.594 177.486 176.870 0.037 0.000 1.133 72 L CA 0.503 55.380 54.840 0.062 0.000 0.935 72 L CB 0.129 42.247 42.059 0.098 0.000 1.266 72 L HN 0.624 nan 8.230 nan 0.000 0.535 73 T N -4.301 110.279 114.554 0.043 0.000 2.901 73 T HA 0.603 4.952 4.350 -0.000 0.000 0.293 73 T C 0.974 175.693 174.700 0.031 0.000 1.084 73 T CA -0.104 62.012 62.100 0.027 0.000 1.008 73 T CB 1.534 70.417 68.868 0.025 0.000 1.170 73 T HN 0.023 nan 8.240 nan 0.000 0.509 74 G N 1.156 109.967 108.800 0.019 0.000 2.422 74 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 74 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 74 G C 1.258 176.178 174.900 0.033 0.000 1.146 74 G CA 0.401 45.514 45.100 0.022 0.000 0.769 74 G HN 0.695 nan 8.290 nan 0.000 0.547 75 N N 0.147 118.864 118.700 0.029 0.000 2.188 75 N HA -0.000 4.740 4.740 -0.000 0.000 0.184 75 N C 2.159 177.711 175.510 0.070 0.000 1.018 75 N CA 0.639 53.712 53.050 0.039 0.000 0.858 75 N CB -0.338 38.167 38.487 0.030 0.000 0.989 75 N HN 0.273 nan 8.380 nan 0.000 0.426 76 M N 0.300 119.943 119.600 0.071 0.000 2.082 76 M HA -0.179 4.301 4.480 -0.000 0.000 0.258 76 M C 1.973 178.336 176.300 0.105 0.000 1.069 76 M CA 1.694 57.048 55.300 0.090 0.000 1.102 76 M CB -0.137 32.515 32.600 0.087 0.000 1.336 76 M HN 0.216 nan 8.290 nan 0.000 0.404 77 A N -0.768 122.112 122.820 0.100 0.000 1.898 77 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 77 A C 2.087 179.762 177.584 0.152 0.000 1.181 77 A CA 1.527 53.634 52.037 0.117 0.000 0.620 77 A CB -0.969 18.092 19.000 0.101 0.000 0.819 77 A HN 0.336 nan 8.150 nan 0.000 0.442 78 V N 0.149 120.153 119.914 0.150 0.000 2.332 78 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 78 V C 2.744 178.989 176.094 0.251 0.000 1.055 78 V CA 2.121 64.551 62.300 0.217 0.000 1.038 78 V CB -0.696 31.187 31.823 0.100 0.000 0.651 78 V HN 0.547 nan 8.190 nan 0.000 0.450 79 Q N -0.484 119.423 119.800 0.177 0.000 2.119 79 Q HA -0.183 4.157 4.340 -0.000 0.000 0.201 79 Q C 2.261 178.352 176.000 0.152 0.000 0.972 79 Q CA 1.415 57.326 55.803 0.179 0.000 0.847 79 Q CB -0.349 28.493 28.738 0.173 0.000 0.903 79 Q HN 0.709 nan 8.270 nan 0.000 0.433 80 Q N -0.215 119.665 119.800 0.133 0.000 2.084 80 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 80 Q C 2.221 178.266 176.000 0.076 0.000 0.978 80 Q CA 1.504 57.367 55.803 0.101 0.000 0.844 80 Q CB 0.017 28.820 28.738 0.108 0.000 0.898 80 Q HN 0.165 nan 8.270 nan 0.000 0.426 81 V N 0.617 120.589 119.914 0.096 0.000 2.323 81 V HA -0.241 3.878 4.120 -0.000 0.000 0.244 81 V C 2.258 178.298 176.094 -0.090 0.000 1.041 81 V CA 1.825 64.127 62.300 0.003 0.000 1.025 81 V CB -0.507 31.346 31.823 0.049 0.000 0.656 81 V HN 0.243 nan 8.190 nan 0.000 0.451 82 R N 1.615 122.141 120.500 0.044 0.000 2.096 82 R HA -0.159 4.180 4.340 -0.000 0.000 0.240 82 R C 1.994 178.302 176.300 0.013 0.000 1.139 82 R CA 2.103 58.231 56.100 0.048 0.000 0.952 82 R CB -1.010 29.428 30.300 0.231 0.000 0.854 82 R HN 0.444 nan 8.270 nan 0.000 0.436 83 A N -1.428 121.419 122.820 0.046 0.000 2.216 83 A HA 0.206 4.525 4.320 -0.000 0.000 0.214 83 A C 1.533 179.106 177.584 -0.017 0.000 1.160 83 A CA 1.135 53.190 52.037 0.030 0.000 0.725 83 A CB -0.582 18.445 19.000 0.047 0.000 0.784 83 A HN 0.699 nan 8.150 nan 0.000 0.472 84 G N -2.040 106.727 108.800 -0.054 0.000 2.184 84 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.206 84 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.206 84 G C 0.120 174.976 174.900 -0.074 0.000 0.995 84 G CA -0.009 45.043 45.100 -0.080 0.000 0.651 84 G HN 0.361 nan 8.290 nan 0.000 0.511 85 L N 0.151 121.348 121.223 -0.043 0.000 2.452 85 L HA 0.375 4.715 4.340 -0.000 0.000 0.267 85 L C 1.381 178.236 176.870 -0.025 0.000 1.188 85 L CA 0.130 54.954 54.840 -0.026 0.000 0.821 85 L CB 0.578 42.648 42.059 0.017 0.000 1.102 85 L HN 0.027 nan 8.230 nan 0.000 0.470 86 K N 1.327 121.723 120.400 -0.007 0.000 2.478 86 K HA 0.466 4.786 4.320 -0.000 0.000 0.205 86 K C -0.487 176.158 176.600 0.076 0.000 1.033 86 K CA -0.072 56.219 56.287 0.008 0.000 1.091 86 K CB 1.196 33.685 32.500 -0.017 0.000 0.844 86 K HN 0.678 nan 8.250 nan 0.000 0.507 87 A N 0.825 123.717 122.820 0.120 0.000 2.601 87 A HA 0.671 4.991 4.320 -0.000 0.000 0.291 87 A C -1.721 175.989 177.584 0.209 0.000 1.075 87 A CA -0.723 51.432 52.037 0.195 0.000 0.671 87 A CB 1.012 20.209 19.000 0.329 0.000 1.277 87 A HN 0.103 nan 8.150 nan 0.000 0.417 88 I N 0.665 121.369 120.570 0.224 0.000 2.569 88 I HA 0.469 4.639 4.170 -0.000 0.000 0.296 88 I C -0.983 175.309 176.117 0.291 0.000 1.028 88 I CA -0.424 61.006 61.300 0.217 0.000 1.082 88 I CB 1.946 40.031 38.000 0.142 0.000 1.264 88 I HN 0.649 nan 8.210 nan 0.000 0.429 89 Y N 6.672 127.081 120.300 0.181 0.000 2.341 89 Y HA 0.639 5.189 4.550 -0.000 0.000 0.337 89 Y C -1.283 174.692 175.900 0.126 0.000 1.014 89 Y CA -1.140 57.063 58.100 0.173 0.000 1.111 89 Y CB 1.401 39.975 38.460 0.191 0.000 1.194 89 Y HN 0.411 nan 8.280 nan 0.000 0.462 90 L N 7.108 127.913 121.223 -0.697 0.000 2.313 90 L HA 0.388 4.728 4.340 -0.000 0.000 0.273 90 L C -0.370 176.052 176.870 -0.745 0.000 1.028 90 L CA -0.153 54.391 54.840 -0.494 0.000 0.871 90 L CB 0.169 42.066 42.059 -0.270 0.000 1.242 90 L HN 0.732 nan 8.230 nan 0.000 0.434 91 S N 2.518 117.932 115.700 -0.477 0.000 2.549 91 S HA 0.432 4.902 4.470 -0.000 0.000 0.279 91 S C 1.349 176.001 174.600 0.086 0.000 1.321 91 S CA 0.203 58.389 58.200 -0.023 0.000 1.054 91 S CB 1.221 64.644 63.200 0.371 0.000 0.899 91 S HN 0.838 nan 8.310 nan 0.000 0.497 92 G N 3.240 112.158 108.800 0.198 0.000 2.494 92 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.216 92 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.216 92 G C 0.999 176.077 174.900 0.295 0.000 1.140 92 G CA 0.014 45.256 45.100 0.237 0.000 0.801 92 G HN 0.875 nan 8.290 nan 0.000 0.536 93 W N 1.415 122.824 121.300 0.181 0.000 2.335 93 W HA -0.133 4.527 4.660 -0.000 0.000 0.311 93 W C 2.771 179.342 176.519 0.086 0.000 1.213 93 W CA 1.800 59.230 57.345 0.140 0.000 1.274 93 W CB 0.107 29.638 29.460 0.118 0.000 1.148 93 W HN 0.241 nan 8.180 nan 0.000 0.498 94 Q N -0.508 119.625 119.800 0.556 0.000 2.119 94 Q HA -0.196 4.144 4.340 -0.000 0.000 0.201 94 Q C 2.105 178.178 176.000 0.123 0.000 0.972 94 Q CA 1.795 57.858 55.803 0.434 0.000 0.847 94 Q CB -0.592 28.372 28.738 0.377 0.000 0.903 94 Q HN 0.228 nan 8.270 nan 0.000 0.433 95 V N 1.067 120.980 119.914 -0.002 0.000 2.343 95 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 95 V C 2.291 178.209 176.094 -0.293 0.000 1.051 95 V CA 1.837 64.006 62.300 -0.218 0.000 1.036 95 V CB -0.896 30.685 31.823 -0.404 0.000 0.654 95 V HN 0.401 nan 8.190 nan 0.000 0.451 96 A N 0.357 123.055 122.820 -0.204 0.000 1.883 96 A HA -0.132 4.187 4.320 -0.000 0.000 0.217 96 A C 2.371 179.914 177.584 -0.068 0.000 1.186 96 A CA 2.095 54.143 52.037 0.019 0.000 0.624 96 A CB -1.172 17.890 19.000 0.102 0.000 0.822 96 A HN 0.546 nan 8.150 nan 0.000 0.444 97 G N -2.163 106.499 108.800 -0.230 0.000 2.511 97 G HA2 0.093 4.053 3.960 -0.000 0.000 0.217 97 G HA3 0.093 4.053 3.960 -0.000 0.000 0.217 97 G C 0.762 175.669 174.900 0.011 0.000 1.133 97 G CA 1.377 46.374 45.100 -0.172 0.000 0.792 97 G HN 0.487 nan 8.290 nan 0.000 0.539 98 D N -1.980 118.436 120.400 0.027 0.000 2.619 98 D HA 0.310 4.950 4.640 -0.000 0.000 0.300 98 D C 0.608 176.904 176.300 -0.008 0.000 1.502 98 D CA 0.389 54.412 54.000 0.038 0.000 0.865 98 D CB 0.331 41.204 40.800 0.123 0.000 1.343 98 D HN 0.146 nan 8.370 nan 0.000 0.447 99 A N 1.220 124.008 122.820 -0.054 0.000 3.214 99 A HA 0.261 4.581 4.320 -0.000 0.000 0.203 99 A C -0.401 177.098 177.584 -0.141 0.000 0.960 99 A CA -0.743 51.247 52.037 -0.077 0.000 1.113 99 A CB -0.320 18.651 19.000 -0.048 0.000 1.280 99 A HN 0.197 nan 8.150 nan 0.000 0.573 100 N N -0.328 118.285 118.700 -0.145 0.000 2.402 100 N HA 0.478 5.218 4.740 -0.000 0.000 0.294 100 N C 0.299 175.771 175.510 -0.064 0.000 1.203 100 N CA -0.785 52.165 53.050 -0.167 0.000 0.838 100 N CB 1.295 39.654 38.487 -0.213 0.000 1.306 100 N HN 0.051 nan 8.380 nan 0.000 0.510 101 L N 0.462 121.672 121.223 -0.022 0.000 2.551 101 L HA -0.093 4.247 4.340 -0.000 0.000 0.228 101 L C 2.294 179.174 176.870 0.017 0.000 1.153 101 L CA 0.686 55.523 54.840 -0.004 0.000 0.851 101 L CB -0.392 41.669 42.059 0.003 0.000 0.959 101 L HN 0.695 nan 8.230 nan 0.000 0.451 102 S N -0.883 114.858 115.700 0.068 0.000 2.470 102 S HA 0.063 4.533 4.470 -0.000 0.000 0.225 102 S C 1.756 176.283 174.600 -0.122 0.000 1.006 102 S CA 0.551 58.798 58.200 0.080 0.000 0.934 102 S CB 0.233 63.614 63.200 0.303 0.000 0.778 102 S HN 0.503 nan 8.310 nan 0.000 0.517 103 G N 0.748 109.459 108.800 -0.150 0.000 2.179 103 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.260 103 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.260 103 G C 0.059 174.744 174.900 -0.359 0.000 0.977 103 G CA 0.429 45.382 45.100 -0.245 0.000 0.641 103 G HN 0.651 nan 8.290 nan 0.000 0.533 104 H N 0.371 119.290 119.070 -0.252 0.000 2.488 104 H HA 0.537 5.093 4.556 -0.000 0.000 0.347 104 H C 0.092 175.082 175.328 -0.564 0.000 1.174 104 H CA 0.491 56.262 56.048 -0.463 0.000 1.307 104 H CB 1.090 30.413 29.762 -0.733 0.000 1.517 104 H HN 0.089 nan 8.280 nan 0.000 0.554 105 T N 3.157 117.535 114.554 -0.292 0.000 2.771 105 T HA 0.336 4.686 4.350 -0.000 0.000 0.291 105 T C -0.711 173.837 174.700 -0.254 0.000 0.954 105 T CA -0.206 61.769 62.100 -0.210 0.000 1.045 105 T CB -0.198 68.636 68.868 -0.057 0.000 0.917 105 T HN 0.254 nan 8.240 nan 0.000 0.484 106 Y N 2.987 123.269 120.300 -0.030 0.000 2.545 106 Y HA 0.480 5.030 4.550 -0.000 0.000 0.348 106 Y C -2.165 173.621 175.900 -0.190 0.000 1.002 106 Y CA -2.733 55.331 58.100 -0.059 0.000 1.039 106 Y CB 1.279 39.747 38.460 0.013 0.000 1.271 106 Y HN 0.419 nan 8.280 nan 0.000 0.467 107 P HA 0.051 nan 4.420 nan 0.000 0.274 107 P C -0.591 176.607 177.300 -0.170 0.000 1.246 107 P CA -0.260 62.768 63.100 -0.120 0.000 0.795 107 P CB 0.984 32.671 31.700 -0.021 0.000 1.006 108 D N 0.740 120.995 120.400 -0.241 0.000 2.551 108 D HA 0.050 4.690 4.640 -0.000 0.000 0.223 108 D C 0.069 176.325 176.300 -0.073 0.000 1.144 108 D CA 0.423 54.325 54.000 -0.164 0.000 1.025 108 D CB -0.455 40.287 40.800 -0.097 0.000 1.085 108 D HN 0.193 nan 8.370 nan 0.000 0.506 109 Q N 0.694 120.426 119.800 -0.113 0.000 2.088 109 Q HA 0.160 4.499 4.340 -0.000 0.000 0.270 109 Q C -0.240 175.623 176.000 -0.228 0.000 0.854 109 Q CA -0.348 55.368 55.803 -0.144 0.000 1.104 109 Q CB 0.635 29.301 28.738 -0.120 0.000 1.251 109 Q HN 0.179 nan 8.270 nan 0.000 0.436 110 S N 0.650 116.170 115.700 -0.300 0.000 3.706 110 S HA -0.168 4.302 4.470 -0.000 0.000 0.363 110 S C 0.683 175.069 174.600 -0.356 0.000 0.999 110 S CA 0.382 58.293 58.200 -0.482 0.000 1.143 110 S CB -1.183 61.663 63.200 -0.591 0.000 0.902 110 S HN 0.519 nan 8.310 nan 0.000 0.476 111 L N -0.621 120.373 121.223 -0.383 0.000 2.416 111 L HA 0.172 4.512 4.340 -0.000 0.000 0.216 111 L C 1.168 177.842 176.870 -0.327 0.000 1.098 111 L CA 0.261 54.828 54.840 -0.457 0.000 0.840 111 L CB -0.064 41.459 42.059 -0.893 0.000 0.981 111 L HN 0.680 nan 8.230 nan 0.000 0.462 112 Y N -0.834 119.463 120.300 -0.006 0.000 2.298 112 Y HA 0.531 5.080 4.550 -0.000 0.000 0.329 112 Y C -2.414 173.526 175.900 0.067 0.000 1.293 112 Y CA -4.036 54.158 58.100 0.157 0.000 1.388 112 Y CB -1.372 37.230 38.460 0.238 0.000 1.309 112 Y HN -0.207 nan 8.280 nan 0.000 0.544 113 P HA 0.113 nan 4.420 nan 0.000 0.268 113 P C 0.100 177.318 177.300 -0.136 0.000 1.204 113 P CA 0.571 63.693 63.100 0.036 0.000 0.768 113 P CB 1.063 32.799 31.700 0.059 0.000 0.842 114 A N 3.904 126.429 122.820 -0.491 0.000 2.131 114 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 114 A C 1.473 178.799 177.584 -0.430 0.000 1.158 114 A CA 1.654 53.126 52.037 -0.941 0.000 0.665 114 A CB -0.987 17.559 19.000 -0.757 0.000 0.795 114 A HN 0.696 nan 8.150 nan 0.000 0.460 115 N N -0.722 117.863 118.700 -0.191 0.000 2.314 115 N HA 0.070 4.810 4.740 -0.000 0.000 0.200 115 N C 0.875 176.351 175.510 -0.057 0.000 1.135 115 N CA 0.839 53.832 53.050 -0.096 0.000 0.835 115 N CB -0.368 38.082 38.487 -0.061 0.000 0.989 115 N HN 0.206 nan 8.380 nan 0.000 0.478 116 S N 0.190 115.873 115.700 -0.030 0.000 2.355 116 S HA -0.026 4.443 4.470 -0.000 0.000 0.222 116 S C 1.924 176.472 174.600 -0.088 0.000 1.031 116 S CA 0.792 58.956 58.200 -0.061 0.000 0.993 116 S CB -0.160 62.955 63.200 -0.141 0.000 0.859 116 S HN 0.188 nan 8.310 nan 0.000 0.453 117 V N 2.747 122.635 119.914 -0.043 0.000 2.358 117 V HA -0.073 4.047 4.120 -0.000 0.000 0.246 117 V C -0.844 175.216 176.094 -0.057 0.000 1.047 117 V CA 1.607 63.872 62.300 -0.058 0.000 1.035 117 V CB -1.610 30.202 31.823 -0.017 0.000 0.658 117 V HN 0.312 nan 8.190 nan 0.000 0.452 118 P HA -0.158 nan 4.420 nan 0.000 0.215 118 P C 1.799 179.077 177.300 -0.037 0.000 1.153 118 P CA 1.188 64.265 63.100 -0.039 0.000 0.853 118 P CB -0.066 31.615 31.700 -0.032 0.000 0.788 119 Q N -0.669 119.107 119.800 -0.040 0.000 2.124 119 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 119 Q C 2.110 178.087 176.000 -0.037 0.000 0.977 119 Q CA 1.200 56.982 55.803 -0.035 0.000 0.850 119 Q CB -1.137 27.578 28.738 -0.039 0.000 0.901 119 Q HN 0.178 nan 8.270 nan 0.000 0.429 120 V N -0.043 119.841 119.914 -0.050 0.000 2.548 120 V HA -0.149 3.971 4.120 -0.000 0.000 0.249 120 V C 2.408 178.482 176.094 -0.034 0.000 1.055 120 V CA 0.884 63.156 62.300 -0.047 0.000 1.065 120 V CB -0.404 31.380 31.823 -0.065 0.000 0.681 120 V HN 0.071 nan 8.190 nan 0.000 0.462 121 V N 0.308 120.199 119.914 -0.038 0.000 2.295 121 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 121 V C 2.640 178.729 176.094 -0.009 0.000 1.049 121 V CA 2.320 64.605 62.300 -0.026 0.000 1.024 121 V CB -0.727 31.077 31.823 -0.031 0.000 0.648 121 V HN 0.477 nan 8.190 nan 0.000 0.447 122 R N 0.611 121.105 120.500 -0.010 0.000 2.096 122 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 122 R C 2.276 178.576 176.300 0.001 0.000 1.127 122 R CA 1.717 57.817 56.100 -0.000 0.000 0.968 122 R CB -0.573 29.727 30.300 -0.001 0.000 0.861 122 R HN 0.414 nan 8.270 nan 0.000 0.440 123 R N 0.658 121.154 120.500 -0.006 0.000 2.070 123 R HA -0.007 4.333 4.340 -0.000 0.000 0.233 123 R C 2.084 178.386 176.300 0.002 0.000 1.137 123 R CA 2.092 58.188 56.100 -0.006 0.000 0.945 123 R CB -0.922 29.371 30.300 -0.013 0.000 0.845 123 R HN 0.391 nan 8.270 nan 0.000 0.430 124 I N 0.935 121.509 120.570 0.007 0.000 2.127 124 I HA -0.343 3.827 4.170 -0.000 0.000 0.241 124 I C 1.917 178.051 176.117 0.029 0.000 1.075 124 I CA 1.626 62.940 61.300 0.023 0.000 1.334 124 I CB -0.493 37.524 38.000 0.028 0.000 1.040 124 I HN 0.283 nan 8.210 nan 0.000 0.405 125 N N 1.002 119.718 118.700 0.026 0.000 2.104 125 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 125 N C 1.546 177.065 175.510 0.016 0.000 1.024 125 N CA 1.308 54.377 53.050 0.031 0.000 0.853 125 N CB -0.546 37.960 38.487 0.031 0.000 1.008 125 N HN 0.386 nan 8.380 nan 0.000 0.424 126 N N 0.980 119.683 118.700 0.006 0.000 2.188 126 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 126 N C 1.628 177.122 175.510 -0.027 0.000 1.018 126 N CA 0.973 54.019 53.050 -0.008 0.000 0.858 126 N CB -0.323 38.163 38.487 -0.001 0.000 0.989 126 N HN 0.230 nan 8.380 nan 0.000 0.426 127 A N 1.288 124.097 122.820 -0.018 0.000 1.898 127 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 127 A C 2.369 179.918 177.584 -0.060 0.000 1.181 127 A CA 0.761 52.777 52.037 -0.035 0.000 0.620 127 A CB -0.676 18.319 19.000 -0.009 0.000 0.819 127 A HN 0.178 nan 8.150 nan 0.000 0.442 128 L N -0.830 120.390 121.223 -0.005 0.000 2.046 128 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 128 L C 2.839 179.672 176.870 -0.063 0.000 1.077 128 L CA 1.547 56.404 54.840 0.029 0.000 0.747 128 L CB -0.635 41.500 42.059 0.127 0.000 0.896 128 L HN 0.485 nan 8.230 nan 0.000 0.432 129 Q N -0.544 119.220 119.800 -0.059 0.000 2.170 129 Q HA -0.231 4.108 4.340 -0.000 0.000 0.203 129 Q C 2.255 178.120 176.000 -0.226 0.000 0.976 129 Q CA 1.193 56.934 55.803 -0.103 0.000 0.858 129 Q CB -0.047 28.651 28.738 -0.067 0.000 0.907 129 Q HN 0.249 nan 8.270 nan 0.000 0.433 130 R N 0.800 121.159 120.500 -0.235 0.000 2.073 130 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 130 R C 1.962 177.999 176.300 -0.437 0.000 1.120 130 R CA 1.464 57.370 56.100 -0.323 0.000 0.967 130 R CB -0.593 29.589 30.300 -0.198 0.000 0.862 130 R HN 0.205 nan 8.270 nan 0.000 0.436 131 A N 0.137 122.654 122.820 -0.506 0.000 2.019 131 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 131 A C 1.850 178.706 177.584 -1.213 0.000 1.164 131 A CA 1.986 53.489 52.037 -0.891 0.000 0.644 131 A CB -0.734 17.542 19.000 -1.206 0.000 0.805 131 A HN 0.554 nan 8.150 nan 0.000 0.449 132 D N -1.024 118.843 120.400 -0.887 0.000 2.137 132 D HA -0.124 4.516 4.640 -0.000 0.000 0.202 132 D C 2.081 178.176 176.300 -0.341 0.000 0.970 132 D CA 1.367 55.018 54.000 -0.582 0.000 0.837 132 D CB -0.159 40.561 40.800 -0.135 0.000 0.981 132 D HN 0.532 nan 8.370 nan 0.000 0.475 133 Q N -0.321 119.249 119.800 -0.384 0.000 2.119 133 Q HA -0.048 4.292 4.340 -0.000 0.000 0.201 133 Q C 2.274 178.095 176.000 -0.299 0.000 0.972 133 Q CA 0.994 56.563 55.803 -0.390 0.000 0.847 133 Q CB 0.068 28.314 28.738 -0.819 0.000 0.903 133 Q HN 0.440 nan 8.270 nan 0.000 0.433 134 I N 0.120 120.483 120.570 -0.344 0.000 2.233 134 I HA -0.222 3.947 4.170 -0.000 0.000 0.243 134 I C 2.334 178.381 176.117 -0.117 0.000 1.093 134 I CA 0.811 61.999 61.300 -0.188 0.000 1.380 134 I CB -0.398 37.469 38.000 -0.221 0.000 1.067 134 I HN 0.162 nan 8.210 nan 0.000 0.413 135 A N 0.715 123.429 122.820 -0.176 0.000 1.978 135 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 135 A C 2.355 179.964 177.584 0.042 0.000 1.170 135 A CA 1.944 53.980 52.037 -0.003 0.000 0.636 135 A CB -0.530 18.574 19.000 0.173 0.000 0.810 135 A HN 0.361 nan 8.150 nan 0.000 0.448 136 K N -0.128 120.279 120.400 0.011 0.000 1.984 136 K HA -0.053 4.267 4.320 -0.000 0.000 0.209 136 K C 1.706 178.331 176.600 0.041 0.000 1.046 136 K CA 1.680 57.990 56.287 0.039 0.000 0.934 136 K CB -0.312 32.206 32.500 0.030 0.000 0.717 136 K HN 0.498 nan 8.250 nan 0.000 0.438 137 I N 0.988 121.584 120.570 0.044 0.000 2.756 137 I HA -0.180 3.990 4.170 -0.000 0.000 0.262 137 I C 1.232 177.371 176.117 0.037 0.000 1.225 137 I CA 1.180 62.509 61.300 0.048 0.000 1.472 137 I CB -0.275 37.769 38.000 0.072 0.000 1.094 137 I HN 0.283 nan 8.210 nan 0.000 0.454 138 E N 0.817 121.037 120.200 0.035 0.000 2.479 138 E HA 0.118 4.468 4.350 -0.000 0.000 0.193 138 E C 1.336 177.962 176.600 0.043 0.000 1.049 138 E CA 0.376 56.797 56.400 0.035 0.000 0.870 138 E CB 0.336 30.055 29.700 0.031 0.000 0.944 138 E HN 0.537 nan 8.360 nan 0.000 0.492 139 G N 3.038 111.867 108.800 0.047 0.000 2.198 139 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 139 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 139 G C -0.238 174.700 174.900 0.063 0.000 1.025 139 G CA 0.530 45.660 45.100 0.050 0.000 0.769 139 G HN 0.290 nan 8.290 nan 0.000 0.507 140 D N 0.505 120.956 120.400 0.084 0.000 2.316 140 D HA 0.490 5.129 4.640 -0.000 0.000 0.245 140 D C 1.557 177.936 176.300 0.133 0.000 1.171 140 D CA 0.448 54.514 54.000 0.111 0.000 0.856 140 D CB 0.646 41.533 40.800 0.145 0.000 1.090 140 D HN 0.273 nan 8.370 nan 0.000 0.476 141 T N -0.364 114.244 114.554 0.090 0.000 3.132 141 T HA 0.037 4.387 4.350 -0.000 0.000 0.274 141 T C 1.619 176.334 174.700 0.025 0.000 1.011 141 T CA 0.130 62.268 62.100 0.064 0.000 0.899 141 T CB -0.004 68.889 68.868 0.041 0.000 1.089 141 T HN 0.215 nan 8.240 nan 0.000 0.543 142 S N 0.946 116.671 115.700 0.041 0.000 2.420 142 S HA -0.026 4.444 4.470 -0.000 0.000 0.237 142 S C 0.648 175.189 174.600 -0.097 0.000 1.023 142 S CA 0.511 58.710 58.200 -0.001 0.000 0.991 142 S CB -0.368 62.858 63.200 0.045 0.000 0.792 142 S HN 0.420 nan 8.310 nan 0.000 0.488 143 V N 2.779 122.589 119.914 -0.173 0.000 2.487 143 V HA 0.350 4.470 4.120 -0.000 0.000 0.298 143 V C 0.784 176.693 176.094 -0.309 0.000 1.028 143 V CA -0.475 61.572 62.300 -0.421 0.000 0.860 143 V CB 1.977 33.122 31.823 -1.129 0.000 0.991 143 V HN 0.449 nan 8.190 nan 0.000 0.427 144 E N 3.579 123.637 120.200 -0.236 0.000 2.112 144 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 144 E C 0.570 177.099 176.600 -0.119 0.000 0.979 144 E CA 0.807 57.129 56.400 -0.129 0.000 0.814 144 E CB 0.200 29.846 29.700 -0.089 0.000 0.762 144 E HN 0.641 nan 8.360 nan 0.000 0.460 145 N N -0.761 117.827 118.700 -0.186 0.000 2.549 145 N HA 0.095 4.835 4.740 -0.000 0.000 0.281 145 N C -0.788 174.645 175.510 -0.130 0.000 1.084 145 N CA -0.432 52.565 53.050 -0.089 0.000 0.862 145 N CB 0.490 38.956 38.487 -0.036 0.000 1.333 145 N HN -0.010 nan 8.380 nan 0.000 0.523 146 W N 2.618 123.925 121.300 0.011 0.000 2.518 146 W HA 0.187 4.847 4.660 -0.000 0.000 0.273 146 W C 1.061 177.589 176.519 0.015 0.000 1.247 146 W CA 0.140 57.490 57.345 0.009 0.000 1.288 146 W CB 0.384 29.841 29.460 -0.005 0.000 1.107 146 W HN 0.420 nan 8.180 nan 0.000 0.586 147 L N 1.794 123.152 121.223 0.225 0.000 2.533 147 L HA 0.278 4.618 4.340 -0.000 0.000 0.239 147 L C 0.904 177.839 176.870 0.108 0.000 1.376 147 L CA -0.901 54.029 54.840 0.151 0.000 1.240 147 L CB -1.270 40.861 42.059 0.119 0.000 1.487 147 L HN -0.171 nan 8.230 nan 0.000 0.419 148 A N 2.864 125.747 122.820 0.105 0.000 2.520 148 A HA 0.295 4.615 4.320 -0.000 0.000 0.235 148 A C -2.028 175.615 177.584 0.097 0.000 1.065 148 A CA -0.755 51.333 52.037 0.086 0.000 0.764 148 A CB -0.374 18.677 19.000 0.086 0.000 1.002 148 A HN 0.262 nan 8.150 nan 0.000 0.502 149 P HA 0.318 nan 4.420 nan 0.000 0.275 149 P C -0.842 176.519 177.300 0.101 0.000 1.227 149 P CA 0.170 63.328 63.100 0.096 0.000 0.781 149 P CB 0.627 32.386 31.700 0.099 0.000 0.906 150 I N 2.498 123.112 120.570 0.074 0.000 2.359 150 I HA 0.257 4.426 4.170 -0.000 0.000 0.294 150 I C 0.103 176.235 176.117 0.025 0.000 0.987 150 I CA -0.962 60.374 61.300 0.060 0.000 1.225 150 I CB 1.788 39.807 38.000 0.032 0.000 1.366 150 I HN 0.010 nan 8.210 nan 0.000 0.466 151 V N 6.140 126.073 119.914 0.032 0.000 2.357 151 V HA 0.685 4.805 4.120 -0.000 0.000 0.284 151 V C 0.214 176.264 176.094 -0.073 0.000 1.018 151 V CA -0.350 61.936 62.300 -0.023 0.000 0.841 151 V CB 1.318 33.077 31.823 -0.107 0.000 0.991 151 V HN 0.848 nan 8.190 nan 0.000 0.437 152 A N 3.449 126.182 122.820 -0.146 0.000 2.356 152 A HA 0.689 5.009 4.320 -0.000 0.000 0.323 152 A C -0.595 176.693 177.584 -0.492 0.000 1.119 152 A CA -0.619 51.243 52.037 -0.292 0.000 0.790 152 A CB 1.243 20.115 19.000 -0.214 0.000 1.273 152 A HN 0.682 nan 8.150 nan 0.000 0.452 153 D N 1.177 121.231 120.400 -0.577 0.000 2.325 153 D HA 0.384 5.024 4.640 -0.000 0.000 0.251 153 D C 0.973 176.902 176.300 -0.618 0.000 1.196 153 D CA 0.708 54.211 54.000 -0.829 0.000 0.866 153 D CB 1.186 41.814 40.800 -0.286 0.000 1.101 153 D HN 0.552 nan 8.370 nan 0.000 0.476 154 G N 3.255 111.491 108.800 -0.941 0.000 3.233 154 G HA2 0.054 4.014 3.960 -0.000 0.000 0.234 154 G HA3 0.054 4.014 3.960 -0.000 0.000 0.234 154 G C 0.688 175.301 174.900 -0.479 0.000 1.137 154 G CA -0.060 44.471 45.100 -0.949 0.000 0.763 154 G HN 0.649 nan 8.290 nan 0.000 0.549 155 E N -0.536 119.464 120.200 -0.333 0.000 3.439 155 E HA -0.382 3.968 4.350 -0.000 0.000 0.385 155 E C 1.416 177.942 176.600 -0.125 0.000 1.557 155 E CA 1.233 57.516 56.400 -0.196 0.000 1.684 155 E CB -1.216 28.290 29.700 -0.323 0.000 1.677 155 E HN 0.477 nan 8.360 nan 0.000 0.455 156 A N 0.675 123.378 122.820 -0.196 0.000 2.500 156 A HA 0.513 4.833 4.320 -0.000 0.000 0.267 156 A C 1.321 178.921 177.584 0.027 0.000 1.290 156 A CA 1.312 53.308 52.037 -0.069 0.000 0.928 156 A CB 0.386 19.291 19.000 -0.158 0.000 1.066 156 A HN 1.107 nan 8.150 nan 0.000 0.516 157 G N -1.631 107.241 108.800 0.120 0.000 2.199 157 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.254 157 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.254 157 G C 0.460 175.536 174.900 0.292 0.000 0.982 157 G CA -0.010 45.288 45.100 0.330 0.000 0.632 157 G HN 0.987 nan 8.290 nan 0.000 0.529 158 F N -0.958 119.018 119.950 0.044 0.000 3.093 158 F HA 0.040 4.567 4.527 -0.000 0.000 0.287 158 F C 1.705 177.508 175.800 0.005 0.000 0.882 158 F CA 2.272 60.266 58.000 -0.011 0.000 1.063 158 F CB -1.339 37.651 39.000 -0.016 0.000 1.097 158 F HN 1.790 nan 8.300 nan 0.000 0.604 159 G N -1.342 107.515 108.800 0.096 0.000 2.384 159 G HA2 0.458 4.418 3.960 -0.000 0.000 0.113 159 G HA3 0.458 4.418 3.960 -0.000 0.000 0.113 159 G C 0.169 175.100 174.900 0.052 0.000 1.224 159 G CA -0.051 45.094 45.100 0.075 0.000 1.126 159 G HN 0.814 nan 8.290 nan 0.000 0.461 160 G N -0.965 107.863 108.800 0.047 0.000 2.671 160 G HA2 0.678 4.638 3.960 -0.000 0.000 0.275 160 G HA3 0.678 4.638 3.960 -0.000 0.000 0.275 160 G C 1.413 176.321 174.900 0.014 0.000 1.368 160 G CA 1.040 46.154 45.100 0.022 0.000 1.044 160 G HN 1.722 nan 8.290 nan 0.000 0.543 161 A N -1.016 121.795 122.820 -0.015 0.000 1.978 161 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 161 A C 2.323 179.907 177.584 -0.000 0.000 1.170 161 A CA 1.304 53.319 52.037 -0.037 0.000 0.636 161 A CB -0.468 18.496 19.000 -0.061 0.000 0.810 161 A HN 0.438 nan 8.150 nan 0.000 0.448 162 L N -0.542 120.685 121.223 0.007 0.000 2.179 162 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 162 L C 2.209 179.135 176.870 0.093 0.000 1.096 162 L CA 0.839 55.696 54.840 0.027 0.000 0.779 162 L CB -0.597 41.448 42.059 -0.023 0.000 0.922 162 L HN 0.420 nan 8.230 nan 0.000 0.443 163 N N -0.012 118.740 118.700 0.086 0.000 2.188 163 N HA -0.125 4.614 4.740 -0.000 0.000 0.184 163 N C 1.922 177.531 175.510 0.165 0.000 1.018 163 N CA 1.209 54.336 53.050 0.128 0.000 0.858 163 N CB -0.050 38.527 38.487 0.149 0.000 0.989 163 N HN 0.134 nan 8.380 nan 0.000 0.426 164 V N 1.213 121.196 119.914 0.116 0.000 2.295 164 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 164 V C 2.123 178.197 176.094 -0.034 0.000 1.049 164 V CA 1.514 63.834 62.300 0.034 0.000 1.024 164 V CB -0.773 30.921 31.823 -0.214 0.000 0.648 164 V HN 0.264 nan 8.190 nan 0.000 0.447 165 Y N 1.267 121.499 120.300 -0.112 0.000 2.097 165 Y HA -0.247 4.303 4.550 -0.000 0.000 0.282 165 Y C 2.658 178.542 175.900 -0.027 0.000 1.152 165 Y CA 2.128 60.166 58.100 -0.102 0.000 1.136 165 Y CB -0.176 38.224 38.460 -0.100 0.000 0.975 165 Y HN 0.235 nan 8.280 nan 0.000 0.498 166 E N -0.077 120.252 120.200 0.214 0.000 2.110 166 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 166 E C 2.199 178.839 176.600 0.067 0.000 0.988 166 E CA 1.129 57.614 56.400 0.140 0.000 0.804 166 E CB -0.691 29.090 29.700 0.136 0.000 0.745 166 E HN 0.480 nan 8.360 nan 0.000 0.458 167 L N 1.414 122.715 121.223 0.130 0.000 2.017 167 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 167 L C 2.444 179.423 176.870 0.182 0.000 1.073 167 L CA 1.935 56.882 54.840 0.179 0.000 0.745 167 L CB -0.846 41.423 42.059 0.349 0.000 0.894 167 L HN 0.012 nan 8.230 nan 0.000 0.432 168 Q N 0.158 120.082 119.800 0.205 0.000 2.096 168 Q HA -0.276 4.063 4.340 -0.000 0.000 0.204 168 Q C 2.374 178.342 176.000 -0.053 0.000 0.982 168 Q CA 2.414 58.300 55.803 0.138 0.000 0.850 168 Q CB -0.366 28.344 28.738 -0.047 0.000 0.901 168 Q HN 0.572 nan 8.270 nan 0.000 0.422 169 K N -0.816 119.478 120.400 -0.176 0.000 2.063 169 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 169 K C 1.885 178.410 176.600 -0.126 0.000 1.048 169 K CA 1.392 57.562 56.287 -0.196 0.000 0.928 169 K CB -0.369 32.017 32.500 -0.190 0.000 0.713 169 K HN 0.281 nan 8.250 nan 0.000 0.442 170 A N 1.208 123.992 122.820 -0.059 0.000 1.930 170 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 170 A C 2.109 179.661 177.584 -0.053 0.000 1.175 170 A CA 1.053 53.063 52.037 -0.045 0.000 0.627 170 A CB -0.494 18.495 19.000 -0.018 0.000 0.815 170 A HN 0.325 nan 8.150 nan 0.000 0.443 171 L N -0.729 120.475 121.223 -0.032 0.000 2.046 171 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 171 L C 2.432 179.268 176.870 -0.057 0.000 1.077 171 L CA 1.267 56.090 54.840 -0.029 0.000 0.747 171 L CB -0.455 41.606 42.059 0.005 0.000 0.896 171 L HN 0.371 nan 8.230 nan 0.000 0.432 172 I N -0.352 120.156 120.570 -0.103 0.000 2.315 172 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 172 I C 2.712 178.654 176.117 -0.291 0.000 1.117 172 I CA 1.039 62.233 61.300 -0.177 0.000 1.404 172 I CB -0.332 37.527 38.000 -0.236 0.000 1.071 172 I HN 0.171 nan 8.210 nan 0.000 0.419 173 A N 0.518 123.146 122.820 -0.321 0.000 2.015 173 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 173 A C 2.410 179.973 177.584 -0.034 0.000 1.163 173 A CA 1.617 53.519 52.037 -0.225 0.000 0.646 173 A CB -0.617 18.326 19.000 -0.095 0.000 0.806 173 A HN 0.422 nan 8.150 nan 0.000 0.448 174 A N -1.823 120.972 122.820 -0.041 0.000 2.167 174 A HA 0.398 4.717 4.320 -0.000 0.000 0.214 174 A C 1.698 179.287 177.584 0.009 0.000 1.151 174 A CA 1.306 53.339 52.037 -0.007 0.000 0.735 174 A CB -0.694 18.295 19.000 -0.018 0.000 0.802 174 A HN 1.875 nan 8.150 nan 0.000 0.467 175 G N -1.454 107.350 108.800 0.006 0.000 2.145 175 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.176 175 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.176 175 G C 0.129 175.045 174.900 0.027 0.000 1.013 175 G CA 0.040 45.159 45.100 0.032 0.000 0.689 175 G HN 0.936 nan 8.290 nan 0.000 0.506 176 V N 0.261 120.180 119.914 0.009 0.000 2.924 176 V HA 0.612 4.732 4.120 -0.000 0.000 0.305 176 V C 1.512 177.627 176.094 0.034 0.000 1.073 176 V CA 1.168 63.475 62.300 0.012 0.000 1.098 176 V CB 1.468 33.288 31.823 -0.006 0.000 1.000 176 V HN 1.131 nan 8.190 nan 0.000 0.484 177 A N 4.072 126.916 122.820 0.040 0.000 1.973 177 A HA 0.630 4.950 4.320 -0.000 0.000 0.210 177 A C 0.900 178.521 177.584 0.062 0.000 1.200 177 A CA 0.819 52.892 52.037 0.060 0.000 0.707 177 A CB -0.118 18.921 19.000 0.065 0.000 0.862 177 A HN 1.246 nan 8.150 nan 0.000 0.461 178 G N -0.960 107.861 108.800 0.035 0.000 2.690 178 G HA2 0.519 4.479 3.960 -0.000 0.000 0.293 178 G HA3 0.519 4.479 3.960 -0.000 0.000 0.293 178 G C -0.928 173.991 174.900 0.031 0.000 1.399 178 G CA 0.295 45.425 45.100 0.050 0.000 0.890 178 G HN 0.838 nan 8.290 nan 0.000 0.485 179 S N -0.233 115.525 115.700 0.097 0.000 2.549 179 S HA 0.746 5.216 4.470 -0.000 0.000 0.280 179 S C -0.768 173.816 174.600 -0.026 0.000 1.109 179 S CA -0.992 57.189 58.200 -0.031 0.000 0.905 179 S CB 1.705 64.924 63.200 0.032 0.000 1.081 179 S HN 1.127 nan 8.310 nan 0.000 0.477 180 H N -0.425 118.437 119.070 -0.347 0.000 2.529 180 H HA 0.672 5.228 4.556 -0.000 0.000 0.348 180 H C -2.093 172.818 175.328 -0.694 0.000 1.152 180 H CA -0.937 54.982 56.048 -0.215 0.000 1.202 180 H CB 1.097 30.971 29.762 0.186 0.000 1.562 180 H HN 0.706 nan 8.280 nan 0.000 0.515 181 W N 2.340 123.801 121.300 0.267 0.000 2.839 181 W HA 0.273 4.933 4.660 -0.000 0.000 0.334 181 W C -0.474 176.146 176.519 0.168 0.000 1.064 181 W CA -0.773 56.681 57.345 0.182 0.000 1.236 181 W CB 1.724 31.255 29.460 0.118 0.000 1.405 181 W HN 0.656 nan 8.180 nan 0.000 0.478 182 E N 0.800 121.093 120.200 0.156 0.000 2.212 182 E HA 0.286 4.636 4.350 -0.000 0.000 0.270 182 E C -0.287 176.000 176.600 -0.523 0.000 0.956 182 E CA -0.730 55.524 56.400 -0.243 0.000 0.825 182 E CB 1.775 31.320 29.700 -0.259 0.000 1.167 182 E HN 0.448 nan 8.360 nan 0.000 0.400 183 D N 1.822 121.742 120.400 -0.799 0.000 3.008 183 D HA 0.035 4.675 4.640 -0.000 0.000 0.242 183 D C -0.340 175.801 176.300 -0.266 0.000 1.222 183 D CA -0.077 53.553 54.000 -0.617 0.000 0.883 183 D CB -0.071 40.468 40.800 -0.436 0.000 1.110 183 D HN 0.307 nan 8.370 nan 0.000 0.455 184 Q N -0.272 119.399 119.800 -0.215 0.000 2.297 184 Q HA 0.401 4.740 4.340 -0.000 0.000 0.268 184 Q C -0.648 175.272 176.000 -0.133 0.000 1.045 184 Q CA -1.478 54.222 55.803 -0.171 0.000 0.861 184 Q CB 2.241 30.873 28.738 -0.177 0.000 1.344 184 Q HN 0.224 nan 8.270 nan 0.000 0.452 185 L N 1.542 122.680 121.223 -0.141 0.000 2.433 185 L HA 0.150 4.490 4.340 -0.000 0.000 0.275 185 L C 0.740 177.540 176.870 -0.116 0.000 1.128 185 L CA 0.688 55.461 54.840 -0.112 0.000 0.875 185 L CB 0.291 42.263 42.059 -0.145 0.000 1.171 185 L HN 0.863 nan 8.230 nan 0.000 0.463 186 A N 3.366 126.124 122.820 -0.103 0.000 1.917 186 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 186 A C 2.090 179.587 177.584 -0.144 0.000 1.182 186 A CA 1.993 53.936 52.037 -0.157 0.000 0.633 186 A CB -0.917 17.996 19.000 -0.145 0.000 0.819 186 A HN 1.005 nan 8.150 nan 0.000 0.448 187 S N -1.216 114.438 115.700 -0.077 0.000 2.547 187 S HA -0.018 4.451 4.470 -0.000 0.000 0.235 187 S C 0.790 175.362 174.600 -0.047 0.000 0.980 187 S CA 1.191 59.361 58.200 -0.050 0.000 0.941 187 S CB 0.016 63.217 63.200 0.002 0.000 0.763 187 S HN 0.512 nan 8.310 nan 0.000 0.532 188 E N 0.404 120.561 120.200 -0.072 0.000 2.810 188 E HA 0.232 4.582 4.350 -0.000 0.000 0.214 188 E C -0.179 176.356 176.600 -0.108 0.000 0.980 188 E CA -0.222 56.137 56.400 -0.067 0.000 1.159 188 E CB 0.277 29.940 29.700 -0.062 0.000 1.047 188 E HN 0.375 nan 8.360 nan 0.000 0.484 189 K N 2.254 122.569 120.400 -0.141 0.000 2.561 189 K HA -0.060 4.260 4.320 -0.000 0.000 0.280 189 K C -0.084 176.443 176.600 -0.122 0.000 0.975 189 K CA 0.756 56.948 56.287 -0.158 0.000 1.024 189 K CB 0.461 32.825 32.500 -0.226 0.000 0.883 189 K HN -0.205 nan 8.250 nan 0.000 0.496 190 K N 2.107 122.446 120.400 -0.101 0.000 2.482 190 K HA 0.166 4.486 4.320 -0.000 0.000 0.257 190 K C -0.488 176.095 176.600 -0.028 0.000 0.969 190 K CA -0.664 55.590 56.287 -0.054 0.000 0.842 190 K CB 1.428 33.900 32.500 -0.047 0.000 1.359 190 K HN 0.859 nan 8.250 nan 0.000 0.441 191 C N 0.394 119.722 119.300 0.047 0.000 2.703 191 C HA 0.236 4.696 4.460 -0.000 0.000 0.411 191 C C 2.057 177.024 174.990 -0.039 0.000 1.290 191 C CA 0.627 59.714 59.018 0.114 0.000 2.054 191 C CB -0.562 27.351 27.740 0.288 0.000 2.732 191 C HN 0.942 nan 8.230 nan 0.000 0.650 192 G N 0.830 109.526 108.800 -0.174 0.000 2.559 192 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.216 192 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.216 192 G C 0.950 175.581 174.900 -0.448 0.000 1.126 192 G CA 0.827 45.703 45.100 -0.374 0.000 0.778 192 G HN 0.991 nan 8.290 nan 0.000 0.543 193 H N -1.288 117.781 119.070 -0.001 0.000 2.592 193 H HA 0.442 4.998 4.556 -0.000 0.000 0.279 193 H C 0.509 175.851 175.328 0.024 0.000 1.089 193 H CA -0.657 55.388 56.048 -0.006 0.000 1.150 193 H CB 0.644 30.364 29.762 -0.070 0.000 1.575 193 H HN 0.148 nan 8.280 nan 0.000 0.547 194 L N 0.078 121.356 121.223 0.093 0.000 2.365 194 L HA 0.477 4.817 4.340 -0.000 0.000 0.267 194 L C 1.075 177.970 176.870 0.041 0.000 1.033 194 L CA -0.851 54.037 54.840 0.080 0.000 0.802 194 L CB 1.376 43.481 42.059 0.077 0.000 1.267 194 L HN 0.245 nan 8.230 nan 0.000 0.457 195 G N -1.364 107.459 108.800 0.037 0.000 2.532 195 G HA2 0.455 4.415 3.960 -0.000 0.000 0.291 195 G HA3 0.455 4.415 3.960 -0.000 0.000 0.291 195 G C 0.502 175.405 174.900 0.006 0.000 1.349 195 G CA -0.079 45.033 45.100 0.020 0.000 1.038 195 G HN 0.979 nan 8.290 nan 0.000 0.518 196 G N -1.287 107.514 108.800 0.001 0.000 2.176 196 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.252 196 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.252 196 G C 0.343 175.217 174.900 -0.043 0.000 1.024 196 G CA 0.659 45.757 45.100 -0.004 0.000 0.755 196 G HN 0.654 nan 8.290 nan 0.000 0.507 197 K N -0.571 119.791 120.400 -0.064 0.000 2.185 197 K HA 0.600 4.920 4.320 -0.000 0.000 0.271 197 K C -0.083 176.421 176.600 -0.160 0.000 1.013 197 K CA -0.517 55.705 56.287 -0.109 0.000 0.943 197 K CB 2.155 34.591 32.500 -0.107 0.000 0.998 197 K HN 0.074 nan 8.250 nan 0.000 0.468 198 V N 4.141 123.922 119.914 -0.221 0.000 2.569 198 V HA 0.274 4.394 4.120 -0.000 0.000 0.301 198 V C -0.205 175.745 176.094 -0.239 0.000 1.044 198 V CA -0.891 61.220 62.300 -0.315 0.000 0.874 198 V CB 1.396 32.859 31.823 -0.600 0.000 1.002 198 V HN 0.616 nan 8.190 nan 0.000 0.424 199 L N 4.888 126.001 121.223 -0.184 0.000 2.456 199 L HA 0.599 4.939 4.340 -0.000 0.000 0.257 199 L C -0.187 176.617 176.870 -0.109 0.000 1.162 199 L CA -0.484 54.276 54.840 -0.134 0.000 0.808 199 L CB 1.097 43.099 42.059 -0.095 0.000 1.136 199 L HN 0.597 nan 8.230 nan 0.000 0.466 200 I N -1.481 119.047 120.570 -0.069 0.000 2.863 200 I HA 0.629 4.799 4.170 -0.000 0.000 0.311 200 I C -2.591 173.531 176.117 0.008 0.000 1.026 200 I CA -3.014 58.268 61.300 -0.029 0.000 1.077 200 I CB 0.105 38.096 38.000 -0.015 0.000 1.262 200 I HN 0.227 nan 8.210 nan 0.000 0.461 201 P HA 0.111 nan 4.420 nan 0.000 0.268 201 P C 0.574 177.929 177.300 0.093 0.000 1.208 201 P CA 0.060 63.182 63.100 0.036 0.000 0.777 201 P CB 0.318 32.028 31.700 0.016 0.000 0.875 202 T N 0.633 115.257 114.554 0.116 0.000 2.665 202 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 202 T C 1.681 176.506 174.700 0.208 0.000 1.035 202 T CA 1.715 63.941 62.100 0.210 0.000 1.151 202 T CB -0.480 68.463 68.868 0.125 0.000 0.862 202 T HN 0.476 nan 8.240 nan 0.000 0.438 203 Q N 0.968 120.827 119.800 0.098 0.000 2.167 203 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 203 Q C 2.169 178.167 176.000 -0.003 0.000 0.970 203 Q CA 1.571 57.395 55.803 0.034 0.000 0.855 203 Q CB -0.367 28.378 28.738 0.011 0.000 0.911 203 Q HN 0.653 nan 8.270 nan 0.000 0.438 204 Q N -1.405 118.411 119.800 0.027 0.000 2.119 204 Q HA -0.222 4.117 4.340 -0.000 0.000 0.201 204 Q C 1.586 177.584 176.000 -0.004 0.000 0.972 204 Q CA 1.552 57.356 55.803 0.003 0.000 0.847 204 Q CB -0.155 28.596 28.738 0.022 0.000 0.903 204 Q HN 0.579 nan 8.270 nan 0.000 0.433 205 H N -0.015 119.014 119.070 -0.067 0.000 2.428 205 H HA 0.021 4.576 4.556 -0.000 0.000 0.296 205 H C 1.654 176.823 175.328 -0.264 0.000 1.062 205 H CA 1.437 57.380 56.048 -0.175 0.000 1.350 205 H CB 0.001 29.603 29.762 -0.267 0.000 1.403 205 H HN 0.275 nan 8.280 nan 0.000 0.533 206 I N -0.203 120.222 120.570 -0.242 0.000 2.361 206 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 206 I C 2.423 178.225 176.117 -0.524 0.000 1.133 206 I CA 1.020 62.028 61.300 -0.486 0.000 1.413 206 I CB -0.181 37.525 38.000 -0.489 0.000 1.073 206 I HN 0.246 nan 8.210 nan 0.000 0.424 207 R N -0.092 120.210 120.500 -0.330 0.000 2.075 207 R HA -0.112 4.227 4.340 -0.000 0.000 0.232 207 R C 2.323 178.445 176.300 -0.296 0.000 1.126 207 R CA 1.809 57.753 56.100 -0.260 0.000 0.963 207 R CB -0.514 29.695 30.300 -0.153 0.000 0.858 207 R HN 0.318 nan 8.270 nan 0.000 0.435 208 T N 1.780 116.127 114.554 -0.346 0.000 2.708 208 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 208 T C 1.885 176.241 174.700 -0.574 0.000 1.037 208 T CA 1.130 62.981 62.100 -0.414 0.000 1.146 208 T CB -0.158 68.493 68.868 -0.361 0.000 0.865 208 T HN 0.133 nan 8.240 nan 0.000 0.435 209 L N 0.581 121.426 121.223 -0.631 0.000 2.131 209 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 209 L C 2.885 179.566 176.870 -0.316 0.000 1.092 209 L CA 1.087 55.636 54.840 -0.485 0.000 0.759 209 L CB -1.006 40.833 42.059 -0.367 0.000 0.903 209 L HN 0.276 nan 8.230 nan 0.000 0.435 210 T N -1.364 113.009 114.554 -0.302 0.000 2.737 210 T HA -0.194 4.156 4.350 -0.000 0.000 0.265 210 T C 2.191 176.848 174.700 -0.072 0.000 1.038 210 T CA 1.717 63.745 62.100 -0.119 0.000 1.144 210 T CB -0.097 68.686 68.868 -0.142 0.000 0.866 210 T HN 0.267 nan 8.240 nan 0.000 0.434 211 S N 0.804 116.397 115.700 -0.179 0.000 2.368 211 S HA -0.079 4.391 4.470 -0.000 0.000 0.225 211 S C 2.379 176.828 174.600 -0.252 0.000 1.030 211 S CA 1.348 59.459 58.200 -0.148 0.000 0.999 211 S CB -0.511 62.589 63.200 -0.166 0.000 0.844 211 S HN 0.511 nan 8.310 nan 0.000 0.459 212 A N 1.393 123.928 122.820 -0.476 0.000 1.933 212 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 212 A C 2.118 179.551 177.584 -0.252 0.000 1.175 212 A CA 1.921 53.618 52.037 -0.566 0.000 0.628 212 A CB -0.684 17.706 19.000 -1.018 0.000 0.814 212 A HN 0.530 nan 8.150 nan 0.000 0.444 213 R N -0.498 119.914 120.500 -0.147 0.000 2.066 213 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 213 R C 1.913 178.223 176.300 0.015 0.000 1.131 213 R CA 1.568 57.653 56.100 -0.024 0.000 0.955 213 R CB -0.860 29.451 30.300 0.019 0.000 0.851 213 R HN 0.412 nan 8.270 nan 0.000 0.432 214 L N 0.326 121.559 121.223 0.016 0.000 2.042 214 L HA -0.052 4.287 4.340 -0.000 0.000 0.210 214 L C 2.073 178.897 176.870 -0.078 0.000 1.076 214 L CA 2.321 57.086 54.840 -0.126 0.000 0.749 214 L CB -0.942 40.961 42.059 -0.260 0.000 0.893 214 L HN 0.279 nan 8.230 nan 0.000 0.432 215 A N -0.695 121.984 122.820 -0.235 0.000 1.930 215 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 215 A C 2.441 179.883 177.584 -0.236 0.000 1.175 215 A CA 1.656 53.356 52.037 -0.562 0.000 0.627 215 A CB -1.088 17.307 19.000 -1.009 0.000 0.815 215 A HN 0.581 nan 8.150 nan 0.000 0.443 216 A N 0.126 122.871 122.820 -0.125 0.000 1.898 216 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 216 A C 1.763 179.378 177.584 0.052 0.000 1.181 216 A CA 1.796 53.825 52.037 -0.013 0.000 0.620 216 A CB -0.539 18.484 19.000 0.039 0.000 0.819 216 A HN 0.449 nan 8.150 nan 0.000 0.442 217 D N -0.194 120.243 120.400 0.062 0.000 2.117 217 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 217 D C 2.041 178.405 176.300 0.108 0.000 0.987 217 D CA 1.407 55.486 54.000 0.133 0.000 0.829 217 D CB -0.491 40.457 40.800 0.246 0.000 0.961 217 D HN 0.202 nan 8.370 nan 0.000 0.460 218 V N 1.261 121.217 119.914 0.071 0.000 2.407 218 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 218 V C 2.348 178.496 176.094 0.091 0.000 1.055 218 V CA 1.750 64.099 62.300 0.082 0.000 1.049 218 V CB -0.590 31.315 31.823 0.137 0.000 0.662 218 V HN 0.199 nan 8.190 nan 0.000 0.455 219 A N -1.065 121.807 122.820 0.086 0.000 2.167 219 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 219 A C 1.200 178.892 177.584 0.180 0.000 1.151 219 A CA 0.981 53.112 52.037 0.157 0.000 0.735 219 A CB -0.337 18.727 19.000 0.108 0.000 0.802 219 A HN 0.642 nan 8.150 nan 0.000 0.467 220 D N -1.747 118.734 120.400 0.135 0.000 2.835 220 D HA -0.133 4.507 4.640 -0.000 0.000 0.230 220 D C -0.219 176.179 176.300 0.164 0.000 1.130 220 D CA 1.058 55.139 54.000 0.136 0.000 0.738 220 D CB -1.871 38.986 40.800 0.095 0.000 1.090 220 D HN 1.027 nan 8.370 nan 0.000 0.433 221 V N -2.656 117.365 119.914 0.179 0.000 2.789 221 V HA 0.800 4.919 4.120 -0.000 0.000 0.311 221 V C -2.149 174.080 176.094 0.224 0.000 1.073 221 V CA -1.373 61.037 62.300 0.183 0.000 0.921 221 V CB 2.210 34.127 31.823 0.157 0.000 1.009 221 V HN -0.052 nan 8.190 nan 0.000 0.426 222 P HA 0.110 nan 4.420 nan 0.000 0.246 222 P C 0.386 177.770 177.300 0.140 0.000 1.686 222 P CA -0.002 63.247 63.100 0.247 0.000 0.867 222 P CB -0.762 30.949 31.700 0.018 0.000 1.733 223 T N 0.174 114.824 114.554 0.159 0.000 2.939 223 T HA 0.007 4.357 4.350 -0.000 0.000 0.312 223 T C 0.764 175.543 174.700 0.131 0.000 1.064 223 T CA 0.114 62.291 62.100 0.128 0.000 1.136 223 T CB 0.536 69.478 68.868 0.124 0.000 1.035 223 T HN -0.054 nan 8.240 nan 0.000 0.538 224 V N 4.265 124.259 119.914 0.133 0.000 2.432 224 V HA 0.177 4.297 4.120 -0.000 0.000 0.271 224 V C 0.369 176.585 176.094 0.204 0.000 1.046 224 V CA -0.504 61.896 62.300 0.167 0.000 0.945 224 V CB 1.078 33.023 31.823 0.204 0.000 0.992 224 V HN 0.688 nan 8.190 nan 0.000 0.471 225 V N 7.451 127.501 119.914 0.228 0.000 2.383 225 V HA 0.440 4.560 4.120 -0.000 0.000 0.275 225 V C 0.037 176.322 176.094 0.318 0.000 1.036 225 V CA -0.256 62.217 62.300 0.289 0.000 0.889 225 V CB 1.318 33.269 31.823 0.213 0.000 0.985 225 V HN 0.641 nan 8.190 nan 0.000 0.459 226 I N 4.185 124.990 120.570 0.393 0.000 2.404 226 I HA 0.685 4.855 4.170 -0.000 0.000 0.293 226 I C 0.360 176.742 176.117 0.442 0.000 0.992 226 I CA -0.513 61.023 61.300 0.394 0.000 1.149 226 I CB 1.808 40.035 38.000 0.379 0.000 1.315 226 I HN 0.636 nan 8.210 nan 0.000 0.446 227 A N 6.872 129.923 122.820 0.385 0.000 2.292 227 A HA 0.709 5.029 4.320 -0.000 0.000 0.319 227 A C -0.313 177.444 177.584 0.289 0.000 1.206 227 A CA -0.549 51.694 52.037 0.343 0.000 0.835 227 A CB 0.785 19.959 19.000 0.290 0.000 1.164 227 A HN 0.832 nan 8.150 nan 0.000 0.505 228 R N 1.637 122.197 120.500 0.100 0.000 2.534 228 R HA 0.613 4.953 4.340 -0.000 0.000 0.301 228 R C -1.049 175.098 176.300 -0.254 0.000 0.961 228 R CA -0.123 55.822 56.100 -0.259 0.000 0.871 228 R CB 1.712 31.509 30.300 -0.838 0.000 1.170 228 R HN 0.630 nan 8.270 nan 0.000 0.446 229 T N 1.094 115.522 114.554 -0.210 0.000 2.855 229 T HA 0.255 4.605 4.350 -0.000 0.000 0.281 229 T C -0.344 174.201 174.700 -0.258 0.000 1.007 229 T CA -0.611 61.413 62.100 -0.127 0.000 1.009 229 T CB 1.235 70.138 68.868 0.058 0.000 0.983 229 T HN 0.673 nan 8.240 nan 0.000 0.455 230 D N 3.364 123.625 120.400 -0.231 0.000 2.463 230 D HA 0.239 4.879 4.640 -0.000 0.000 0.224 230 D C 1.409 177.607 176.300 -0.169 0.000 1.174 230 D CA -0.037 53.828 54.000 -0.226 0.000 0.829 230 D CB 0.632 41.297 40.800 -0.226 0.000 0.993 230 D HN 0.647 nan 8.370 nan 0.000 0.497 231 A N 0.686 123.413 122.820 -0.155 0.000 2.168 231 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 231 A C 2.043 179.540 177.584 -0.146 0.000 1.152 231 A CA 0.674 52.618 52.037 -0.155 0.000 0.716 231 A CB -0.018 18.872 19.000 -0.185 0.000 0.794 231 A HN 0.047 nan 8.150 nan 0.000 0.465 232 E N 0.393 120.518 120.200 -0.126 0.000 2.072 232 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 232 E C 1.860 178.417 176.600 -0.071 0.000 0.985 232 E CA 1.422 57.765 56.400 -0.094 0.000 0.801 232 E CB -0.091 29.558 29.700 -0.084 0.000 0.750 232 E HN 0.506 nan 8.360 nan 0.000 0.452 233 A N 0.448 123.226 122.820 -0.069 0.000 2.108 233 A HA 0.466 4.785 4.320 -0.000 0.000 0.206 233 A C 1.242 178.795 177.584 -0.052 0.000 1.212 233 A CA 0.507 52.518 52.037 -0.044 0.000 0.843 233 A CB -0.027 18.960 19.000 -0.022 0.000 0.902 233 A HN 0.212 nan 8.150 nan 0.000 0.477 234 A N 0.971 123.744 122.820 -0.078 0.000 2.524 234 A HA 0.399 4.719 4.320 -0.000 0.000 0.250 234 A C 1.130 178.679 177.584 -0.058 0.000 1.078 234 A CA 0.870 52.860 52.037 -0.078 0.000 0.761 234 A CB -0.275 18.660 19.000 -0.107 0.000 1.012 234 A HN 0.805 nan 8.150 nan 0.000 0.500 235 T N 0.622 115.153 114.554 -0.037 0.000 3.129 235 T HA 0.512 4.862 4.350 -0.000 0.000 0.267 235 T C 0.052 174.756 174.700 0.007 0.000 1.018 235 T CA -0.044 62.052 62.100 -0.007 0.000 0.903 235 T CB -0.682 68.192 68.868 0.009 0.000 1.067 235 T HN 0.395 nan 8.240 nan 0.000 0.549 236 L N 0.926 122.131 121.223 -0.030 0.000 2.388 236 L HA 0.754 5.094 4.340 -0.000 0.000 0.264 236 L C -1.136 175.684 176.870 -0.083 0.000 0.998 236 L CA -1.406 53.413 54.840 -0.035 0.000 0.817 236 L CB 2.673 44.671 42.059 -0.102 0.000 1.338 236 L HN 0.185 nan 8.230 nan 0.000 0.414 237 I N -0.179 120.377 120.570 -0.024 0.000 2.802 237 I HA 0.217 4.387 4.170 -0.000 0.000 0.298 237 I C 1.036 177.187 176.117 0.056 0.000 1.176 237 I CA -0.251 61.032 61.300 -0.029 0.000 1.025 237 I CB 2.666 40.673 38.000 0.012 0.000 1.243 237 I HN 0.833 nan 8.210 nan 0.000 0.424 238 T N 1.546 116.105 114.554 0.009 0.000 2.867 238 T HA 0.043 4.393 4.350 -0.000 0.000 0.268 238 T C 0.707 175.565 174.700 0.263 0.000 1.057 238 T CA 0.898 63.095 62.100 0.161 0.000 1.136 238 T CB -0.096 68.825 68.868 0.088 0.000 0.874 238 T HN 0.459 nan 8.240 nan 0.000 0.466 239 S N 0.685 116.407 115.700 0.037 0.000 2.565 239 S HA 0.416 4.885 4.470 -0.000 0.000 0.269 239 S C -1.406 172.934 174.600 -0.432 0.000 1.153 239 S CA -0.383 57.684 58.200 -0.222 0.000 0.835 239 S CB 1.764 64.925 63.200 -0.065 0.000 1.122 239 S HN 0.436 nan 8.310 nan 0.000 0.462 240 D N 2.562 122.535 120.400 -0.711 0.000 2.427 240 D HA 0.074 4.713 4.640 -0.000 0.000 0.224 240 D C 1.407 177.575 176.300 -0.220 0.000 1.157 240 D CA -0.125 53.608 54.000 -0.446 0.000 0.828 240 D CB 0.152 40.633 40.800 -0.531 0.000 0.974 240 D HN 0.229 nan 8.370 nan 0.000 0.498 241 V N 0.107 119.922 119.914 -0.165 0.000 2.490 241 V HA -0.120 4.000 4.120 -0.000 0.000 0.250 241 V C 0.368 176.434 176.094 -0.047 0.000 1.061 241 V CA 1.428 63.680 62.300 -0.080 0.000 1.064 241 V CB -0.315 31.480 31.823 -0.046 0.000 0.670 241 V HN 0.165 nan 8.190 nan 0.000 0.461 242 D N -0.051 120.325 120.400 -0.039 0.000 2.277 242 D HA 0.088 4.728 4.640 -0.000 0.000 0.249 242 D C 1.075 177.370 176.300 -0.009 0.000 1.134 242 D CA 0.027 54.021 54.000 -0.009 0.000 0.863 242 D CB 1.573 42.381 40.800 0.014 0.000 1.143 242 D HN 0.442 nan 8.370 nan 0.000 0.458 243 E N 2.303 122.501 120.200 -0.004 0.000 2.204 243 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 243 E C 1.492 178.090 176.600 -0.004 0.000 0.990 243 E CA 0.730 57.124 56.400 -0.010 0.000 0.821 243 E CB 0.332 30.028 29.700 -0.008 0.000 0.750 243 E HN 0.400 nan 8.360 nan 0.000 0.477 244 R N 0.485 120.999 120.500 0.023 0.000 2.235 244 R HA -0.057 4.283 4.340 -0.000 0.000 0.213 244 R C 1.093 177.454 176.300 0.103 0.000 1.059 244 R CA 0.839 56.968 56.100 0.049 0.000 0.997 244 R CB 0.190 30.529 30.300 0.065 0.000 0.884 244 R HN 0.112 nan 8.270 nan 0.000 0.462 245 D N 0.114 120.569 120.400 0.091 0.000 2.338 245 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 245 D C 1.572 177.938 176.300 0.110 0.000 0.997 245 D CA 0.466 54.568 54.000 0.169 0.000 0.880 245 D CB 0.109 40.965 40.800 0.093 0.000 0.980 245 D HN 0.177 nan 8.370 nan 0.000 0.509 246 Q N 0.430 120.229 119.800 -0.003 0.000 2.197 246 Q HA -0.128 4.212 4.340 -0.000 0.000 0.207 246 Q C -0.738 175.194 176.000 -0.113 0.000 0.984 246 Q CA 1.339 57.114 55.803 -0.047 0.000 0.869 246 Q CB -0.723 27.981 28.738 -0.057 0.000 0.906 246 Q HN 0.279 nan 8.270 nan 0.000 0.426 247 P HA -0.131 nan 4.420 nan 0.000 0.225 247 P C 0.101 177.092 177.300 -0.515 0.000 1.148 247 P CA 1.128 63.951 63.100 -0.462 0.000 0.779 247 P CB 0.061 31.334 31.700 -0.712 0.000 0.780 248 F N -2.203 117.748 119.950 0.002 0.000 2.721 248 F HA 0.155 4.682 4.527 -0.000 0.000 0.301 248 F C 1.125 176.936 175.800 0.018 0.000 1.096 248 F CA -0.487 57.518 58.000 0.008 0.000 1.308 248 F CB -0.227 38.775 39.000 0.004 0.000 1.086 248 F HN -0.233 nan 8.300 nan 0.000 0.587 249 I N 1.787 122.438 120.570 0.136 0.000 2.533 249 I HA -0.034 4.136 4.170 -0.000 0.000 0.284 249 I C 1.781 177.960 176.117 0.103 0.000 1.109 249 I CA 0.404 61.775 61.300 0.117 0.000 1.412 249 I CB 0.567 38.606 38.000 0.065 0.000 1.396 249 I HN 0.203 nan 8.210 nan 0.000 0.543 250 T N 1.521 116.147 114.554 0.121 0.000 3.044 250 T HA 0.213 4.562 4.350 -0.000 0.000 0.255 250 T C 1.300 176.054 174.700 0.091 0.000 1.073 250 T CA 0.665 62.821 62.100 0.094 0.000 1.125 250 T CB 0.544 69.463 68.868 0.086 0.000 0.908 250 T HN 0.874 nan 8.240 nan 0.000 0.480 251 G N 0.993 109.870 108.800 0.128 0.000 2.376 251 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.208 251 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.208 251 G C -0.031 174.913 174.900 0.074 0.000 1.032 251 G CA -0.139 45.028 45.100 0.112 0.000 0.641 251 G HN 0.575 nan 8.290 nan 0.000 0.503 252 E N 1.444 121.680 120.200 0.059 0.000 2.418 252 E HA 0.477 4.826 4.350 -0.000 0.000 0.261 252 E C 0.471 177.068 176.600 -0.006 0.000 1.070 252 E CA 0.345 56.760 56.400 0.024 0.000 0.931 252 E CB 0.667 30.387 29.700 0.033 0.000 0.954 252 E HN 0.456 nan 8.360 nan 0.000 0.439 253 R N 0.238 120.706 120.500 -0.053 0.000 2.774 253 R HA 0.391 4.731 4.340 -0.000 0.000 0.272 253 R C -0.096 176.161 176.300 -0.072 0.000 1.000 253 R CA -0.649 55.380 56.100 -0.119 0.000 0.906 253 R CB 1.561 31.717 30.300 -0.239 0.000 1.227 253 R HN 0.680 nan 8.270 nan 0.000 0.468 254 T N -2.279 112.233 114.554 -0.069 0.000 2.936 254 T HA 0.376 4.726 4.350 -0.000 0.000 0.282 254 T C 1.032 175.656 174.700 -0.127 0.000 1.003 254 T CA -0.882 61.182 62.100 -0.060 0.000 1.005 254 T CB 1.625 70.493 68.868 0.001 0.000 1.097 254 T HN 0.503 nan 8.240 nan 0.000 0.532 255 R N 0.144 120.576 120.500 -0.114 0.000 2.193 255 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 255 R C 1.783 177.962 176.300 -0.201 0.000 1.110 255 R CA 1.354 57.376 56.100 -0.129 0.000 0.988 255 R CB -0.226 30.018 30.300 -0.092 0.000 0.871 255 R HN 0.723 nan 8.270 nan 0.000 0.458 256 E N -0.910 119.102 120.200 -0.314 0.000 2.358 256 E HA 0.041 4.391 4.350 -0.000 0.000 0.195 256 E C 1.110 177.387 176.600 -0.538 0.000 1.010 256 E CA 0.779 56.868 56.400 -0.518 0.000 0.856 256 E CB 0.442 29.579 29.700 -0.939 0.000 0.795 256 E HN 0.477 nan 8.360 nan 0.000 0.504 257 G N -0.340 108.224 108.800 -0.393 0.000 2.179 257 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 257 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 257 G C -0.019 174.779 174.900 -0.170 0.000 0.990 257 G CA -0.400 44.539 45.100 -0.268 0.000 0.646 257 G HN 0.091 nan 8.290 nan 0.000 0.517 258 F N 0.308 120.210 119.950 -0.079 0.000 2.485 258 F HA 0.621 5.147 4.527 -0.000 0.000 0.327 258 F C 0.847 176.590 175.800 -0.094 0.000 1.203 258 F CA -0.928 57.072 58.000 -0.001 0.000 1.295 258 F CB 0.101 39.117 39.000 0.025 0.000 1.191 258 F HN 0.047 nan 8.300 nan 0.000 0.588 259 Y N 1.067 121.503 120.300 0.226 0.000 2.352 259 Y HA 0.434 4.984 4.550 -0.000 0.000 0.339 259 Y C 0.383 176.339 175.900 0.093 0.000 0.992 259 Y CA -1.074 57.099 58.100 0.122 0.000 1.100 259 Y CB 1.000 39.514 38.460 0.090 0.000 1.192 259 Y HN 0.235 nan 8.280 nan 0.000 0.458 260 R N 1.440 122.061 120.500 0.201 0.000 2.490 260 R HA 0.385 4.725 4.340 -0.000 0.000 0.280 260 R C -0.077 176.311 176.300 0.147 0.000 1.077 260 R CA -0.105 56.077 56.100 0.137 0.000 1.065 260 R CB 1.350 31.707 30.300 0.096 0.000 1.003 260 R HN 0.720 nan 8.270 nan 0.000 0.470 261 T N 0.842 115.461 114.554 0.108 0.000 2.896 261 T HA 0.339 4.689 4.350 -0.000 0.000 0.297 261 T C -1.100 173.654 174.700 0.091 0.000 1.108 261 T CA -0.864 61.305 62.100 0.116 0.000 1.004 261 T CB 1.189 70.116 68.868 0.097 0.000 1.159 261 T HN 0.373 nan 8.240 nan 0.000 0.499 262 K N 4.026 124.507 120.400 0.135 0.000 2.262 262 K HA 0.305 4.625 4.320 -0.000 0.000 0.282 262 K C 0.570 177.177 176.600 0.012 0.000 1.066 262 K CA -0.808 55.544 56.287 0.108 0.000 0.901 262 K CB 0.430 33.044 32.500 0.191 0.000 1.089 262 K HN 0.608 nan 8.250 nan 0.000 0.476 263 N N 1.615 120.300 118.700 -0.026 0.000 2.413 263 N HA 0.503 5.243 4.740 -0.000 0.000 0.266 263 N C 0.355 175.818 175.510 -0.078 0.000 1.238 263 N CA -0.257 52.741 53.050 -0.087 0.000 0.972 263 N CB 1.306 39.758 38.487 -0.058 0.000 1.210 263 N HN 0.635 nan 8.380 nan 0.000 0.547 264 G N -0.924 107.818 108.800 -0.096 0.000 2.346 264 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.294 264 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.294 264 G C 0.017 174.877 174.900 -0.066 0.000 1.294 264 G CA -0.222 44.843 45.100 -0.059 0.000 0.962 264 G HN 0.612 nan 8.290 nan 0.000 0.508 265 I N 0.140 120.703 120.570 -0.012 0.000 2.761 265 I HA 0.116 4.285 4.170 -0.000 0.000 0.261 265 I C 2.214 178.357 176.117 0.042 0.000 1.198 265 I CA 1.798 63.120 61.300 0.036 0.000 1.482 265 I CB -0.051 38.003 38.000 0.090 0.000 1.100 265 I HN 0.768 nan 8.210 nan 0.000 0.445 266 E N 1.227 121.434 120.200 0.011 0.000 2.017 266 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 266 E C -0.690 175.852 176.600 -0.096 0.000 0.997 266 E CA 1.556 57.985 56.400 0.049 0.000 0.804 266 E CB -0.700 29.106 29.700 0.175 0.000 0.757 266 E HN 0.360 nan 8.360 nan 0.000 0.448 267 P HA -0.123 nan 4.420 nan 0.000 0.218 267 P C 1.077 178.215 177.300 -0.270 0.000 1.148 267 P CA 1.100 63.730 63.100 -0.783 0.000 0.822 267 P CB 0.007 31.082 31.700 -1.042 0.000 0.784 268 C N -1.335 117.886 119.300 -0.132 0.000 2.446 268 C HA -0.040 4.420 4.460 -0.000 0.000 0.277 268 C C 2.658 177.754 174.990 0.178 0.000 1.275 268 C CA 0.384 59.408 59.018 0.010 0.000 1.727 268 C CB -1.669 26.078 27.740 0.011 0.000 2.010 268 C HN 0.174 nan 8.230 nan 0.000 0.486 269 I N 1.476 122.160 120.570 0.190 0.000 2.252 269 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 269 I C 2.748 178.905 176.117 0.066 0.000 1.102 269 I CA 1.575 62.969 61.300 0.156 0.000 1.385 269 I CB -0.434 37.625 38.000 0.098 0.000 1.064 269 I HN 0.273 nan 8.210 nan 0.000 0.414 270 A N 0.593 123.446 122.820 0.055 0.000 1.902 270 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 270 A C 2.387 179.934 177.584 -0.062 0.000 1.181 270 A CA 1.500 53.566 52.037 0.049 0.000 0.623 270 A CB -0.553 18.543 19.000 0.160 0.000 0.818 270 A HN 0.287 nan 8.150 nan 0.000 0.443 271 R N -0.662 119.745 120.500 -0.154 0.000 2.081 271 R HA -0.066 4.273 4.340 -0.000 0.000 0.235 271 R C 2.488 178.408 176.300 -0.634 0.000 1.131 271 R CA 1.135 56.941 56.100 -0.489 0.000 0.960 271 R CB -0.436 29.599 30.300 -0.441 0.000 0.856 271 R HN 0.522 nan 8.270 nan 0.000 0.436 272 A N 1.499 124.222 122.820 -0.162 0.000 1.908 272 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 272 A C 1.880 179.458 177.584 -0.010 0.000 1.181 272 A CA 1.496 53.566 52.037 0.054 0.000 0.627 272 A CB -0.270 18.905 19.000 0.291 0.000 0.818 272 A HN 0.220 nan 8.150 nan 0.000 0.445 273 K N -0.419 119.972 120.400 -0.015 0.000 2.097 273 K HA 0.003 4.322 4.320 -0.000 0.000 0.205 273 K C 2.238 178.851 176.600 0.021 0.000 1.050 273 K CA 0.990 57.309 56.287 0.053 0.000 0.938 273 K CB -0.275 32.309 32.500 0.139 0.000 0.718 273 K HN 0.446 nan 8.250 nan 0.000 0.442 274 A N 0.611 123.408 122.820 -0.039 0.000 1.930 274 A HA -0.135 4.184 4.320 -0.000 0.000 0.217 274 A C 1.590 179.322 177.584 0.247 0.000 1.175 274 A CA 1.152 53.222 52.037 0.054 0.000 0.627 274 A CB -0.498 18.493 19.000 -0.014 0.000 0.815 274 A HN 0.233 nan 8.150 nan 0.000 0.443 275 Y N -0.340 120.062 120.300 0.169 0.000 2.395 275 Y HA 0.203 4.752 4.550 -0.000 0.000 0.293 275 Y C 2.765 178.734 175.900 0.116 0.000 1.123 275 Y CA -0.344 57.893 58.100 0.227 0.000 1.227 275 Y CB -1.276 37.316 38.460 0.222 0.000 1.012 275 Y HN 0.311 nan 8.280 nan 0.000 0.552 276 A N 1.200 124.043 122.820 0.038 0.000 1.915 276 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 276 A C -0.082 177.302 177.584 -0.333 0.000 1.198 276 A CA 2.101 53.971 52.037 -0.278 0.000 0.647 276 A CB -1.839 16.617 19.000 -0.907 0.000 0.825 276 A HN 0.299 nan 8.150 nan 0.000 0.456 277 P HA -0.027 nan 4.420 nan 0.000 0.230 277 P C 0.321 177.239 177.300 -0.636 0.000 1.158 277 P CA 0.781 63.552 63.100 -0.548 0.000 0.769 277 P CB -0.077 31.173 31.700 -0.751 0.000 0.807 278 F N -1.445 118.488 119.950 -0.029 0.000 2.661 278 F HA 0.457 4.984 4.527 -0.000 0.000 0.306 278 F C 0.866 176.670 175.800 0.008 0.000 1.094 278 F CA -0.476 57.505 58.000 -0.032 0.000 1.254 278 F CB 0.153 39.125 39.000 -0.047 0.000 1.040 278 F HN -0.239 nan 8.300 nan 0.000 0.562 279 A N -0.141 122.776 122.820 0.161 0.000 2.374 279 A HA 0.481 4.801 4.320 -0.000 0.000 0.305 279 A C 0.216 177.920 177.584 0.200 0.000 1.053 279 A CA -0.567 51.588 52.037 0.198 0.000 0.726 279 A CB 0.834 19.984 19.000 0.250 0.000 1.229 279 A HN 0.051 nan 8.150 nan 0.000 0.431 280 D N 0.645 121.193 120.400 0.247 0.000 2.269 280 D HA 0.117 4.757 4.640 -0.000 0.000 0.208 280 D C -0.152 176.344 176.300 0.327 0.000 0.963 280 D CA 1.547 55.745 54.000 0.331 0.000 0.864 280 D CB 0.139 41.176 40.800 0.394 0.000 0.936 280 D HN 0.383 nan 8.370 nan 0.000 0.505 281 L N -0.061 121.343 121.223 0.302 0.000 2.506 281 L HA 0.408 4.748 4.340 -0.000 0.000 0.257 281 L C -0.879 176.208 176.870 0.361 0.000 0.964 281 L CA -0.447 54.581 54.840 0.313 0.000 0.836 281 L CB 2.956 45.207 42.059 0.320 0.000 1.384 281 L HN -0.271 nan 8.230 nan 0.000 0.410 282 I N 0.950 121.761 120.570 0.402 0.000 2.569 282 I HA 0.529 4.699 4.170 -0.000 0.000 0.296 282 I C -1.628 174.856 176.117 0.612 0.000 1.028 282 I CA -0.552 61.034 61.300 0.478 0.000 1.082 282 I CB 2.197 40.467 38.000 0.451 0.000 1.264 282 I HN 0.639 nan 8.210 nan 0.000 0.429 283 W N 8.619 130.098 121.300 0.297 0.000 3.097 283 W HA 0.651 5.311 4.660 -0.000 0.000 0.335 283 W C -1.829 174.677 176.519 -0.022 0.000 1.114 283 W CA -1.819 55.628 57.345 0.170 0.000 1.231 283 W CB 1.466 31.038 29.460 0.187 0.000 1.388 283 W HN 0.430 nan 8.180 nan 0.000 0.485 284 M N 3.944 123.564 119.600 0.034 0.000 2.311 284 M HA 0.550 5.030 4.480 -0.000 0.000 0.325 284 M C -0.398 175.819 176.300 -0.138 0.000 1.061 284 M CA -0.441 54.684 55.300 -0.291 0.000 0.957 284 M CB 2.144 34.348 32.600 -0.661 0.000 1.646 284 M HN 0.304 nan 8.290 nan 0.000 0.434 285 E N 2.856 122.929 120.200 -0.213 0.000 2.366 285 E HA 0.334 4.684 4.350 -0.000 0.000 0.266 285 E C -0.246 176.328 176.600 -0.042 0.000 1.051 285 E CA 0.249 56.612 56.400 -0.061 0.000 0.884 285 E CB 1.678 31.256 29.700 -0.203 0.000 1.006 285 E HN 0.849 nan 8.360 nan 0.000 0.417 286 T N -1.982 112.639 114.554 0.112 0.000 2.916 286 T HA 0.531 4.880 4.350 -0.000 0.000 0.292 286 T C 0.909 175.789 174.700 0.300 0.000 1.064 286 T CA -0.438 61.726 62.100 0.107 0.000 1.011 286 T CB 1.689 70.560 68.868 0.005 0.000 1.152 286 T HN 0.309 nan 8.240 nan 0.000 0.510 287 G N 0.299 109.157 108.800 0.097 0.000 2.683 287 G HA2 0.396 4.356 3.960 -0.000 0.000 0.213 287 G HA3 0.396 4.356 3.960 -0.000 0.000 0.213 287 G C 0.567 175.365 174.900 -0.170 0.000 1.142 287 G CA 0.718 45.877 45.100 0.100 0.000 0.793 287 G HN 1.300 nan 8.290 nan 0.000 0.534 288 T N -2.954 111.220 114.554 -0.635 0.000 2.821 288 T HA 0.574 4.924 4.350 -0.000 0.000 0.306 288 T C -3.409 170.378 174.700 -1.521 0.000 1.313 288 T CA -1.625 59.653 62.100 -1.370 0.000 1.012 288 T CB 2.699 70.924 68.868 -1.071 0.000 1.298 288 T HN -0.145 nan 8.240 nan 0.000 0.502 289 P HA 0.356 nan 4.420 nan 0.000 0.262 289 P C -1.385 175.685 177.300 -0.384 0.000 1.620 289 P CA 0.182 62.677 63.100 -1.009 0.000 1.089 289 P CB 0.200 30.825 31.700 -1.793 0.000 1.601 290 D N 3.803 124.112 120.400 -0.152 0.000 2.471 290 D HA 0.154 4.793 4.640 -0.000 0.000 0.245 290 D C 1.219 177.488 176.300 -0.051 0.000 1.116 290 D CA -0.598 53.348 54.000 -0.090 0.000 0.853 290 D CB 1.294 42.005 40.800 -0.149 0.000 1.123 290 D HN 0.072 nan 8.370 nan 0.000 0.540 291 L N 2.450 123.626 121.223 -0.080 0.000 2.131 291 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 291 L C 2.242 179.057 176.870 -0.091 0.000 1.092 291 L CA 0.801 55.521 54.840 -0.200 0.000 0.759 291 L CB -0.053 41.871 42.059 -0.225 0.000 0.903 291 L HN 0.459 nan 8.230 nan 0.000 0.435 292 E N 0.473 120.642 120.200 -0.051 0.000 2.017 292 E HA -0.207 4.142 4.350 -0.000 0.000 0.193 292 E C 2.253 178.865 176.600 0.020 0.000 0.997 292 E CA 1.521 57.910 56.400 -0.018 0.000 0.804 292 E CB -0.149 29.540 29.700 -0.019 0.000 0.757 292 E HN 0.390 nan 8.360 nan 0.000 0.448 293 A N 1.350 124.180 122.820 0.017 0.000 1.917 293 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 293 A C 2.437 180.107 177.584 0.143 0.000 1.182 293 A CA 2.802 54.874 52.037 0.057 0.000 0.633 293 A CB -0.832 18.176 19.000 0.013 0.000 0.819 293 A HN 0.335 nan 8.150 nan 0.000 0.448 294 A N -0.575 122.325 122.820 0.133 0.000 1.902 294 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 294 A C 2.277 180.090 177.584 0.380 0.000 1.181 294 A CA 1.830 54.029 52.037 0.271 0.000 0.623 294 A CB -0.501 18.522 19.000 0.038 0.000 0.818 294 A HN 0.586 nan 8.150 nan 0.000 0.443 295 R N -0.557 120.057 120.500 0.190 0.000 2.092 295 R HA -0.202 4.138 4.340 -0.000 0.000 0.231 295 R C 2.367 178.740 176.300 0.122 0.000 1.119 295 R CA 1.814 57.996 56.100 0.136 0.000 0.970 295 R CB -0.272 30.054 30.300 0.044 0.000 0.864 295 R HN 0.591 nan 8.270 nan 0.000 0.440 296 Q N 0.296 120.173 119.800 0.129 0.000 2.061 296 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 296 Q C 1.738 177.829 176.000 0.150 0.000 0.984 296 Q CA 2.254 58.123 55.803 0.111 0.000 0.846 296 Q CB -0.703 28.098 28.738 0.105 0.000 0.902 296 Q HN 0.436 nan 8.270 nan 0.000 0.421 297 F N 0.309 120.325 119.950 0.111 0.000 2.113 297 F HA -0.100 4.426 4.527 -0.000 0.000 0.297 297 F C 2.466 178.333 175.800 0.110 0.000 1.103 297 F CA 1.787 59.866 58.000 0.132 0.000 1.248 297 F CB -0.945 38.181 39.000 0.210 0.000 0.999 297 F HN 0.236 nan 8.300 nan 0.000 0.475 298 S N -0.049 115.685 115.700 0.057 0.000 2.356 298 S HA -0.222 4.248 4.470 -0.000 0.000 0.223 298 S C 1.971 176.447 174.600 -0.207 0.000 1.032 298 S CA 1.727 59.814 58.200 -0.189 0.000 1.005 298 S CB -0.597 62.499 63.200 -0.173 0.000 0.867 298 S HN 0.631 nan 8.310 nan 0.000 0.449 299 E N 1.063 121.198 120.200 -0.108 0.000 2.051 299 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 299 E C 2.526 179.061 176.600 -0.108 0.000 0.991 299 E CA 1.048 57.394 56.400 -0.091 0.000 0.799 299 E CB -0.465 29.208 29.700 -0.046 0.000 0.748 299 E HN 0.645 nan 8.360 nan 0.000 0.449 300 A N 1.301 124.050 122.820 -0.118 0.000 1.884 300 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 300 A C 2.588 180.087 177.584 -0.142 0.000 1.197 300 A CA 1.940 53.910 52.037 -0.112 0.000 0.637 300 A CB -0.983 17.956 19.000 -0.102 0.000 0.827 300 A HN 0.139 nan 8.150 nan 0.000 0.450 301 V N -0.087 119.668 119.914 -0.266 0.000 2.358 301 V HA -0.236 3.883 4.120 -0.000 0.000 0.246 301 V C 2.326 178.379 176.094 -0.067 0.000 1.047 301 V CA 2.305 64.484 62.300 -0.203 0.000 1.035 301 V CB -0.693 30.885 31.823 -0.407 0.000 0.658 301 V HN 0.537 nan 8.190 nan 0.000 0.452 302 K N 0.307 120.644 120.400 -0.106 0.000 2.365 302 K HA 0.068 4.388 4.320 -0.000 0.000 0.199 302 K C 2.175 178.743 176.600 -0.054 0.000 1.045 302 K CA 0.940 57.196 56.287 -0.051 0.000 0.962 302 K CB -0.271 32.181 32.500 -0.079 0.000 0.759 302 K HN 0.467 nan 8.250 nan 0.000 0.469 303 A N 1.255 124.034 122.820 -0.069 0.000 2.024 303 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 303 A C 1.897 179.423 177.584 -0.096 0.000 1.164 303 A CA 1.667 53.661 52.037 -0.071 0.000 0.643 303 A CB -0.149 18.813 19.000 -0.063 0.000 0.806 303 A HN 0.366 nan 8.150 nan 0.000 0.451 304 E N -3.027 117.106 120.200 -0.111 0.000 2.421 304 E HA 0.138 4.487 4.350 -0.000 0.000 0.209 304 E C -0.834 175.453 176.600 -0.523 0.000 0.871 304 E CA -0.118 56.121 56.400 -0.267 0.000 1.064 304 E CB 0.462 30.035 29.700 -0.211 0.000 1.075 304 E HN 0.559 nan 8.360 nan 0.000 0.513 305 Y N -0.073 120.204 120.300 -0.038 0.000 2.705 305 Y HA 0.303 4.853 4.550 -0.000 0.000 0.355 305 Y C -2.183 173.701 175.900 -0.027 0.000 1.039 305 Y CA -2.252 55.835 58.100 -0.022 0.000 1.233 305 Y CB 1.438 39.893 38.460 -0.008 0.000 1.103 305 Y HN 0.081 nan 8.280 nan 0.000 0.624 306 P HA -0.171 nan 4.420 nan 0.000 0.216 306 P C 0.767 178.089 177.300 0.038 0.000 1.150 306 P CA 1.712 64.822 63.100 0.016 0.000 0.843 306 P CB 0.455 32.151 31.700 -0.007 0.000 0.787 307 D N -1.807 118.640 120.400 0.079 0.000 2.340 307 D HA -0.012 4.628 4.640 -0.000 0.000 0.220 307 D C 0.730 177.086 176.300 0.093 0.000 1.039 307 D CA 0.404 54.455 54.000 0.084 0.000 0.866 307 D CB -0.288 40.582 40.800 0.117 0.000 0.913 307 D HN 0.178 nan 8.370 nan 0.000 0.523 308 Q N 1.089 120.954 119.800 0.108 0.000 2.262 308 Q HA 0.092 4.432 4.340 -0.000 0.000 0.272 308 Q C -0.249 175.782 176.000 0.052 0.000 1.076 308 Q CA 0.301 56.164 55.803 0.101 0.000 0.905 308 Q CB 0.306 29.109 28.738 0.110 0.000 1.182 308 Q HN 0.080 nan 8.270 nan 0.000 0.390 309 M N 4.242 123.880 119.600 0.064 0.000 2.255 309 M HA 0.355 4.835 4.480 -0.000 0.000 0.336 309 M C -0.411 175.968 176.300 0.131 0.000 1.135 309 M CA -0.236 55.087 55.300 0.038 0.000 1.145 309 M CB 0.725 33.318 32.600 -0.011 0.000 1.473 309 M HN 0.477 nan 8.290 nan 0.000 0.462 310 L N 0.941 122.245 121.223 0.135 0.000 2.271 310 L HA 0.984 5.323 4.340 -0.000 0.000 0.265 310 L C -0.468 176.693 176.870 0.485 0.000 1.013 310 L CA -1.052 53.973 54.840 0.309 0.000 0.820 310 L CB 1.915 44.039 42.059 0.109 0.000 1.352 310 L HN 0.791 nan 8.230 nan 0.000 0.443 311 A N 0.305 123.513 122.820 0.646 0.000 2.449 311 A HA 0.707 5.027 4.320 -0.000 0.000 0.302 311 A C -2.122 175.671 177.584 0.348 0.000 1.048 311 A CA -0.336 52.038 52.037 0.562 0.000 0.708 311 A CB 1.555 20.903 19.000 0.580 0.000 1.274 311 A HN 0.558 nan 8.150 nan 0.000 0.410 312 Y N 1.706 121.920 120.300 -0.143 0.000 2.425 312 Y HA 0.554 5.104 4.550 -0.000 0.000 0.344 312 Y C -0.339 174.879 175.900 -1.137 0.000 0.969 312 Y CA -0.939 56.811 58.100 -0.582 0.000 1.052 312 Y CB 1.878 39.911 38.460 -0.711 0.000 1.215 312 Y HN 0.699 nan 8.280 nan 0.000 0.451 313 N N 4.527 122.419 118.700 -1.348 0.000 2.500 313 N HA 0.173 4.913 4.740 -0.000 0.000 0.236 313 N C -1.417 173.813 175.510 -0.466 0.000 1.022 313 N CA -0.315 51.900 53.050 -1.392 0.000 0.935 313 N CB 0.108 38.094 38.487 -0.834 0.000 1.147 313 N HN 0.594 nan 8.380 nan 0.000 0.512 314 C N 2.818 121.951 119.300 -0.278 0.000 2.756 314 C HA 0.230 4.690 4.460 -0.000 0.000 0.504 314 C C 1.136 176.194 174.990 0.114 0.000 1.028 314 C CA -0.771 58.400 59.018 0.254 0.000 1.167 314 C CB -2.334 25.474 27.740 0.112 0.000 1.444 314 C HN 0.688 nan 8.230 nan 0.000 0.577 315 S N 2.587 118.265 115.700 -0.037 0.000 2.549 315 S HA 0.195 4.664 4.470 -0.000 0.000 0.279 315 S C -1.460 173.068 174.600 -0.119 0.000 1.321 315 S CA -0.805 57.240 58.200 -0.258 0.000 1.054 315 S CB 0.883 63.775 63.200 -0.514 0.000 0.899 315 S HN 0.403 nan 8.310 nan 0.000 0.497 316 P HA 0.077 nan 4.420 nan 0.000 0.234 316 P C 0.786 178.017 177.300 -0.114 0.000 1.167 316 P CA 0.524 63.584 63.100 -0.068 0.000 0.763 316 P CB 0.129 31.786 31.700 -0.071 0.000 0.835 317 S N -1.421 114.096 115.700 -0.305 0.000 2.561 317 S HA 0.052 4.522 4.470 -0.000 0.000 0.225 317 S C 0.458 174.897 174.600 -0.268 0.000 0.977 317 S CA 0.519 58.527 58.200 -0.321 0.000 0.926 317 S CB -0.519 62.451 63.200 -0.382 0.000 0.769 317 S HN 0.034 nan 8.310 nan 0.000 0.533 318 F N 2.137 121.978 119.950 -0.182 0.000 2.399 318 F HA 0.336 4.863 4.527 -0.000 0.000 0.334 318 F C 0.697 176.449 175.800 -0.080 0.000 1.097 318 F CA -2.374 55.470 58.000 -0.259 0.000 1.076 318 F CB 0.268 38.879 39.000 -0.648 0.000 1.162 318 F HN -0.062 nan 8.300 nan 0.000 0.495 319 N N 2.539 121.316 118.700 0.128 0.000 2.719 319 N HA 0.057 4.797 4.740 -0.000 0.000 0.243 319 N C 0.391 175.904 175.510 0.005 0.000 1.104 319 N CA -0.390 52.684 53.050 0.040 0.000 0.981 319 N CB 0.250 38.684 38.487 -0.088 0.000 1.290 319 N HN 0.554 nan 8.380 nan 0.000 0.513 320 W N 2.268 123.544 121.300 -0.040 0.000 2.305 320 W HA -0.191 4.468 4.660 -0.000 0.000 0.308 320 W C 1.767 178.217 176.519 -0.115 0.000 1.226 320 W CA 0.937 58.233 57.345 -0.083 0.000 1.253 320 W CB -0.007 29.368 29.460 -0.141 0.000 1.146 320 W HN 0.474 nan 8.180 nan 0.000 0.507 321 K N -0.001 120.438 120.400 0.065 0.000 2.418 321 K HA -0.053 4.267 4.320 -0.000 0.000 0.195 321 K C 1.779 178.313 176.600 -0.110 0.000 1.035 321 K CA 0.644 56.922 56.287 -0.016 0.000 1.003 321 K CB -0.163 32.328 32.500 -0.015 0.000 0.793 321 K HN 0.087 nan 8.250 nan 0.000 0.494 322 K N 0.421 120.691 120.400 -0.217 0.000 2.366 322 K HA -0.101 4.219 4.320 -0.000 0.000 0.198 322 K C 1.202 177.519 176.600 -0.471 0.000 1.044 322 K CA 1.033 57.111 56.287 -0.349 0.000 0.973 322 K CB 0.231 32.454 32.500 -0.461 0.000 0.767 322 K HN 0.212 nan 8.250 nan 0.000 0.475 323 H N -0.622 118.349 119.070 -0.164 0.000 2.393 323 H HA 0.222 4.778 4.556 -0.000 0.000 0.301 323 H C 0.501 175.730 175.328 -0.164 0.000 1.019 323 H CA 0.318 56.241 56.048 -0.208 0.000 1.311 323 H CB 0.329 29.875 29.762 -0.361 0.000 1.475 323 H HN 0.018 nan 8.280 nan 0.000 0.572 324 L N 1.823 123.026 121.223 -0.033 0.000 2.313 324 L HA 0.268 4.608 4.340 -0.000 0.000 0.268 324 L C -0.175 176.692 176.870 -0.005 0.000 1.010 324 L CA -1.191 53.637 54.840 -0.020 0.000 0.814 324 L CB 1.562 43.608 42.059 -0.021 0.000 1.304 324 L HN 0.178 nan 8.230 nan 0.000 0.441 325 D N -2.017 118.387 120.400 0.006 0.000 2.326 325 D HA 0.165 4.805 4.640 -0.000 0.000 0.251 325 D C 0.114 176.425 176.300 0.019 0.000 1.023 325 D CA -0.639 53.363 54.000 0.004 0.000 0.966 325 D CB 0.782 41.581 40.800 -0.002 0.000 1.156 325 D HN 0.354 nan 8.370 nan 0.000 0.494 326 D N 0.165 120.571 120.400 0.011 0.000 2.190 326 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 326 D C 1.866 178.179 176.300 0.022 0.000 0.992 326 D CA 1.956 55.963 54.000 0.013 0.000 0.854 326 D CB -0.440 40.360 40.800 -0.000 0.000 0.936 326 D HN 0.558 nan 8.370 nan 0.000 0.462 327 A N 0.112 122.944 122.820 0.020 0.000 1.898 327 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 327 A C 2.352 179.961 177.584 0.042 0.000 1.181 327 A CA 1.882 53.933 52.037 0.023 0.000 0.620 327 A CB -0.691 18.317 19.000 0.014 0.000 0.819 327 A HN 0.232 nan 8.150 nan 0.000 0.442 328 T N 0.225 114.811 114.554 0.055 0.000 2.812 328 T HA 0.004 4.354 4.350 -0.000 0.000 0.264 328 T C 1.793 176.595 174.700 0.170 0.000 1.042 328 T CA 1.302 63.460 62.100 0.097 0.000 1.140 328 T CB -0.357 68.565 68.868 0.089 0.000 0.870 328 T HN 0.396 nan 8.240 nan 0.000 0.445 329 I N 1.621 122.269 120.570 0.131 0.000 2.226 329 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 329 I C 2.927 179.114 176.117 0.116 0.000 1.100 329 I CA 1.063 62.448 61.300 0.143 0.000 1.374 329 I CB -0.460 37.590 38.000 0.084 0.000 1.057 329 I HN 0.193 nan 8.210 nan 0.000 0.413 330 A N 1.646 124.510 122.820 0.073 0.000 1.933 330 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 330 A C 2.208 179.833 177.584 0.069 0.000 1.175 330 A CA 2.046 54.115 52.037 0.052 0.000 0.628 330 A CB -0.446 18.573 19.000 0.032 0.000 0.814 330 A HN 0.600 nan 8.150 nan 0.000 0.444 331 K N -2.586 117.859 120.400 0.075 0.000 2.358 331 K HA 0.248 4.568 4.320 -0.000 0.000 0.197 331 K C 1.379 177.980 176.600 0.002 0.000 1.025 331 K CA 0.016 56.323 56.287 0.033 0.000 1.104 331 K CB -0.292 32.209 32.500 0.001 0.000 0.855 331 K HN 0.128 nan 8.250 nan 0.000 0.531 332 F N 3.300 123.203 119.950 -0.079 0.000 2.039 332 F HA -0.340 4.187 4.527 -0.000 0.000 0.296 332 F C 2.346 177.985 175.800 -0.268 0.000 1.119 332 F CA 2.230 60.155 58.000 -0.125 0.000 1.211 332 F CB -0.153 38.852 39.000 0.007 0.000 0.956 332 F HN 0.115 nan 8.300 nan 0.000 0.496 333 Q N -0.377 119.341 119.800 -0.138 0.000 2.079 333 Q HA -0.239 4.101 4.340 -0.000 0.000 0.200 333 Q C 2.320 177.744 176.000 -0.960 0.000 0.974 333 Q CA 1.613 57.110 55.803 -0.509 0.000 0.840 333 Q CB -0.434 28.156 28.738 -0.247 0.000 0.898 333 Q HN 0.482 nan 8.270 nan 0.000 0.430 334 K N 0.684 120.693 120.400 -0.650 0.000 2.097 334 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 334 K C 1.908 178.239 176.600 -0.450 0.000 1.049 334 K CA 1.012 56.938 56.287 -0.602 0.000 0.933 334 K CB 0.246 32.685 32.500 -0.102 0.000 0.717 334 K HN 0.091 nan 8.250 nan 0.000 0.442 335 E N 0.954 120.927 120.200 -0.379 0.000 2.017 335 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 335 E C 2.168 178.556 176.600 -0.353 0.000 0.997 335 E CA 0.979 57.190 56.400 -0.315 0.000 0.804 335 E CB -0.346 29.166 29.700 -0.313 0.000 0.757 335 E HN 0.327 nan 8.360 nan 0.000 0.448 336 L N 0.723 121.626 121.223 -0.534 0.000 2.051 336 L HA -0.251 4.089 4.340 -0.000 0.000 0.214 336 L C 2.570 179.352 176.870 -0.147 0.000 1.076 336 L CA 1.384 55.986 54.840 -0.397 0.000 0.758 336 L CB -0.618 40.956 42.059 -0.807 0.000 0.890 336 L HN 0.093 nan 8.230 nan 0.000 0.433 337 A N -0.188 122.377 122.820 -0.426 0.000 1.933 337 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 337 A C 2.540 180.050 177.584 -0.124 0.000 1.175 337 A CA 1.759 53.620 52.037 -0.293 0.000 0.628 337 A CB -0.653 18.061 19.000 -0.476 0.000 0.814 337 A HN 0.437 nan 8.150 nan 0.000 0.444 338 A N -0.216 122.519 122.820 -0.142 0.000 1.877 338 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 338 A C 2.181 179.713 177.584 -0.086 0.000 1.186 338 A CA 1.830 53.816 52.037 -0.085 0.000 0.620 338 A CB -0.621 18.326 19.000 -0.087 0.000 0.822 338 A HN 0.534 nan 8.150 nan 0.000 0.443 339 M N -1.421 118.131 119.600 -0.080 0.000 2.530 339 M HA -0.011 4.469 4.480 -0.000 0.000 0.261 339 M C 1.416 177.544 176.300 -0.287 0.000 1.067 339 M CA 1.203 56.437 55.300 -0.110 0.000 1.071 339 M CB -0.230 32.399 32.600 0.049 0.000 1.405 339 M HN 0.735 nan 8.290 nan 0.000 0.478 340 G N -0.312 108.342 108.800 -0.243 0.000 2.154 340 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.186 340 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.186 340 G C -0.271 174.452 174.900 -0.295 0.000 1.000 340 G CA -0.823 44.115 45.100 -0.270 0.000 0.664 340 G HN 0.335 nan 8.290 nan 0.000 0.513 341 F N 1.888 121.837 119.950 -0.002 0.000 2.423 341 F HA 0.443 4.970 4.527 -0.000 0.000 0.356 341 F C 1.563 177.390 175.800 0.045 0.000 1.170 341 F CA -0.571 57.458 58.000 0.048 0.000 1.163 341 F CB 1.126 40.123 39.000 -0.006 0.000 1.318 341 F HN -0.165 nan 8.300 nan 0.000 0.569 342 K N 2.391 122.929 120.400 0.230 0.000 2.459 342 K HA 0.041 4.361 4.320 -0.000 0.000 0.193 342 K C -0.310 176.518 176.600 0.379 0.000 1.030 342 K CA 0.421 56.851 56.287 0.240 0.000 1.026 342 K CB 0.107 32.666 32.500 0.099 0.000 0.809 342 K HN 0.399 nan 8.250 nan 0.000 0.504 343 F N 1.864 121.968 119.950 0.258 0.000 2.539 343 F HA 0.249 4.776 4.527 -0.000 0.000 0.328 343 F C -1.076 174.906 175.800 0.305 0.000 1.148 343 F CA -0.745 57.424 58.000 0.282 0.000 0.940 343 F CB 1.194 40.340 39.000 0.242 0.000 1.194 343 F HN -0.171 nan 8.300 nan 0.000 0.438 344 Q N 6.403 126.009 119.800 -0.323 0.000 2.394 344 Q HA 0.718 5.058 4.340 -0.000 0.000 0.273 344 Q C -1.666 174.081 176.000 -0.423 0.000 1.089 344 Q CA -1.018 54.600 55.803 -0.307 0.000 0.812 344 Q CB 3.279 31.919 28.738 -0.164 0.000 1.353 344 Q HN 0.589 nan 8.270 nan 0.000 0.438 345 F N -1.771 117.896 119.950 -0.471 0.000 2.665 345 F HA 0.566 5.092 4.527 -0.000 0.000 0.308 345 F C -1.502 174.108 175.800 -0.317 0.000 1.112 345 F CA -1.240 56.489 58.000 -0.452 0.000 0.972 345 F CB 0.882 39.462 39.000 -0.699 0.000 1.295 345 F HN 0.376 nan 8.300 nan 0.000 0.440 346 I N 3.334 123.830 120.570 -0.122 0.000 2.310 346 I HA 0.145 4.314 4.170 -0.000 0.000 0.287 346 I C 1.211 177.367 176.117 0.065 0.000 1.073 346 I CA -0.215 61.024 61.300 -0.101 0.000 1.216 346 I CB 1.475 39.417 38.000 -0.097 0.000 1.415 346 I HN 0.989 nan 8.210 nan 0.000 0.480 347 T N 4.011 118.616 114.554 0.084 0.000 2.597 347 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 347 T C 1.205 176.069 174.700 0.272 0.000 1.053 347 T CA 1.286 63.565 62.100 0.297 0.000 1.165 347 T CB -0.292 68.747 68.868 0.286 0.000 0.863 347 T HN 0.530 nan 8.240 nan 0.000 0.427 348 L N 1.070 122.335 121.223 0.070 0.000 2.688 348 L HA 0.505 4.845 4.340 -0.000 0.000 0.234 348 L C 2.755 179.725 176.870 0.167 0.000 1.192 348 L CA 0.024 54.877 54.840 0.020 0.000 0.984 348 L CB -0.860 40.974 42.059 -0.375 0.000 1.232 348 L HN 0.335 nan 8.230 nan 0.000 0.465 349 A N 1.313 124.234 122.820 0.167 0.000 1.903 349 A HA -0.189 4.130 4.320 -0.000 0.000 0.219 349 A C 2.378 180.072 177.584 0.185 0.000 1.191 349 A CA 2.212 54.341 52.037 0.154 0.000 0.638 349 A CB -0.943 18.127 19.000 0.116 0.000 0.823 349 A HN 0.480 nan 8.150 nan 0.000 0.451 350 G N -1.615 107.303 108.800 0.196 0.000 2.402 350 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 350 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 350 G C 1.468 176.484 174.900 0.192 0.000 1.162 350 G CA 1.095 46.302 45.100 0.178 0.000 0.777 350 G HN 0.550 nan 8.290 nan 0.000 0.539 351 F N 1.169 121.160 119.950 0.068 0.000 2.095 351 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 351 F C 2.650 178.409 175.800 -0.069 0.000 1.104 351 F CA 1.948 59.960 58.000 0.019 0.000 1.232 351 F CB -0.238 38.782 39.000 0.032 0.000 0.987 351 F HN 0.175 nan 8.300 nan 0.000 0.475 352 H N -0.065 119.176 119.070 0.286 0.000 2.357 352 H HA 0.023 4.579 4.556 -0.000 0.000 0.301 352 H C 2.413 177.783 175.328 0.070 0.000 1.082 352 H CA 1.293 57.425 56.048 0.141 0.000 1.342 352 H CB -0.826 29.022 29.762 0.144 0.000 1.389 352 H HN 0.419 nan 8.280 nan 0.000 0.511 353 A N 1.182 124.108 122.820 0.178 0.000 1.902 353 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 353 A C 2.595 180.235 177.584 0.093 0.000 1.181 353 A CA 1.290 53.413 52.037 0.144 0.000 0.623 353 A CB -0.811 18.256 19.000 0.112 0.000 0.818 353 A HN 0.392 nan 8.150 nan 0.000 0.443 354 L N -0.739 120.499 121.223 0.024 0.000 2.095 354 L HA -0.116 4.224 4.340 -0.000 0.000 0.204 354 L C 2.193 179.015 176.870 -0.080 0.000 1.080 354 L CA 1.435 56.261 54.840 -0.024 0.000 0.759 354 L CB -0.420 41.621 42.059 -0.031 0.000 0.914 354 L HN 0.398 nan 8.230 nan 0.000 0.439 355 N N -0.790 117.789 118.700 -0.200 0.000 2.106 355 N HA -0.248 4.492 4.740 -0.000 0.000 0.188 355 N C 1.839 177.349 175.510 0.000 0.000 1.029 355 N CA 1.723 54.652 53.050 -0.203 0.000 0.848 355 N CB -0.314 37.873 38.487 -0.500 0.000 1.007 355 N HN 0.368 nan 8.380 nan 0.000 0.423 356 Y N 2.616 122.901 120.300 -0.024 0.000 2.114 356 Y HA -0.242 4.308 4.550 -0.000 0.000 0.284 356 Y C 2.837 178.796 175.900 0.098 0.000 1.143 356 Y CA 1.994 60.128 58.100 0.057 0.000 1.135 356 Y CB -0.792 37.698 38.460 0.050 0.000 0.980 356 Y HN 0.094 nan 8.280 nan 0.000 0.499 357 S N -0.294 115.341 115.700 -0.109 0.000 2.387 357 S HA -0.304 4.166 4.470 -0.000 0.000 0.230 357 S C 2.001 176.499 174.600 -0.169 0.000 1.035 357 S CA 1.774 59.868 58.200 -0.178 0.000 1.014 357 S CB -0.745 62.440 63.200 -0.024 0.000 0.836 357 S HN 0.555 nan 8.310 nan 0.000 0.466 358 M N 0.718 120.264 119.600 -0.091 0.000 2.334 358 M HA 0.294 4.774 4.480 -0.000 0.000 0.266 358 M C 1.626 177.893 176.300 -0.054 0.000 1.082 358 M CA 0.754 56.016 55.300 -0.063 0.000 1.141 358 M CB -0.942 31.637 32.600 -0.035 0.000 1.380 358 M HN 0.393 nan 8.290 nan 0.000 0.440 359 F N 0.517 120.378 119.950 -0.148 0.000 2.186 359 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 359 F C 1.832 177.575 175.800 -0.095 0.000 1.090 359 F CA 2.166 60.114 58.000 -0.087 0.000 1.307 359 F CB -0.533 38.423 39.000 -0.073 0.000 1.019 359 F HN 0.308 nan 8.300 nan 0.000 0.489 360 D N 0.217 120.534 120.400 -0.140 0.000 2.097 360 D HA -0.206 4.434 4.640 -0.000 0.000 0.195 360 D C 2.143 178.384 176.300 -0.099 0.000 0.989 360 D CA 1.535 55.433 54.000 -0.170 0.000 0.827 360 D CB -0.340 40.207 40.800 -0.422 0.000 0.966 360 D HN 0.309 nan 8.370 nan 0.000 0.456 361 L N 0.482 121.635 121.223 -0.116 0.000 2.027 361 L HA 0.066 4.406 4.340 -0.000 0.000 0.206 361 L C 2.188 179.033 176.870 -0.041 0.000 1.074 361 L CA 2.250 57.054 54.840 -0.060 0.000 0.745 361 L CB -1.102 40.920 42.059 -0.063 0.000 0.898 361 L HN 0.072 nan 8.230 nan 0.000 0.433 362 A N -1.516 121.244 122.820 -0.100 0.000 1.933 362 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 362 A C 2.290 179.809 177.584 -0.108 0.000 1.175 362 A CA 1.804 53.796 52.037 -0.075 0.000 0.628 362 A CB -1.186 17.746 19.000 -0.114 0.000 0.814 362 A HN 0.664 nan 8.150 nan 0.000 0.444 363 Y N 0.664 120.740 120.300 -0.373 0.000 2.114 363 Y HA -0.068 4.482 4.550 -0.000 0.000 0.284 363 Y C 2.498 178.321 175.900 -0.129 0.000 1.143 363 Y CA 1.698 59.580 58.100 -0.363 0.000 1.135 363 Y CB -0.812 37.336 38.460 -0.520 0.000 0.980 363 Y HN 0.227 nan 8.280 nan 0.000 0.499 364 G N -1.352 107.433 108.800 -0.026 0.000 2.422 364 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.218 364 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.218 364 G C 1.559 176.439 174.900 -0.033 0.000 1.146 364 G CA 0.988 46.072 45.100 -0.028 0.000 0.769 364 G HN 0.572 nan 8.290 nan 0.000 0.547 365 Y N 1.966 122.194 120.300 -0.120 0.000 2.200 365 Y HA 0.068 4.618 4.550 -0.000 0.000 0.290 365 Y C 2.855 178.676 175.900 -0.131 0.000 1.137 365 Y CA 1.094 59.142 58.100 -0.087 0.000 1.163 365 Y CB -0.337 38.092 38.460 -0.052 0.000 0.988 365 Y HN 0.235 nan 8.280 nan 0.000 0.518 366 A N -0.077 122.654 122.820 -0.148 0.000 2.019 366 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 366 A C 1.995 179.409 177.584 -0.285 0.000 1.164 366 A CA 1.705 53.593 52.037 -0.248 0.000 0.644 366 A CB -0.352 18.509 19.000 -0.232 0.000 0.805 366 A HN 0.550 nan 8.150 nan 0.000 0.449 367 Q N -0.469 119.147 119.800 -0.307 0.000 2.084 367 Q HA 0.015 4.355 4.340 -0.000 0.000 0.194 367 Q C 0.611 176.508 176.000 -0.171 0.000 0.969 367 Q CA 1.360 57.014 55.803 -0.248 0.000 0.829 367 Q CB -0.590 27.980 28.738 -0.280 0.000 0.904 367 Q HN 0.720 nan 8.270 nan 0.000 0.464 368 N N 0.244 118.862 118.700 -0.138 0.000 2.238 368 N HA 0.063 4.803 4.740 -0.000 0.000 0.222 368 N C -0.407 175.053 175.510 -0.083 0.000 1.133 368 N CA -0.052 52.948 53.050 -0.085 0.000 0.854 368 N CB 0.699 39.169 38.487 -0.030 0.000 1.041 368 N HN 0.017 nan 8.380 nan 0.000 0.510 369 Q N -0.406 119.275 119.800 -0.199 0.000 1.922 369 Q HA -0.305 4.035 4.340 -0.000 0.000 0.422 369 Q C 1.181 177.227 176.000 0.078 0.000 0.813 369 Q CA 1.662 57.313 55.803 -0.254 0.000 0.816 369 Q CB -0.979 27.625 28.738 -0.223 0.000 3.720 369 Q HN 0.122 nan 8.270 nan 0.000 0.796 370 M N -0.190 119.474 119.600 0.107 0.000 2.260 370 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 370 M C 1.955 178.361 176.300 0.176 0.000 1.066 370 M CA 2.163 57.578 55.300 0.191 0.000 1.082 370 M CB -1.381 31.298 32.600 0.131 0.000 1.388 370 M HN 0.469 nan 8.290 nan 0.000 0.419 371 S N 1.011 116.775 115.700 0.106 0.000 2.370 371 S HA -0.115 4.355 4.470 -0.000 0.000 0.226 371 S C 2.125 176.782 174.600 0.095 0.000 1.033 371 S CA 1.404 59.655 58.200 0.085 0.000 1.011 371 S CB -0.451 62.778 63.200 0.047 0.000 0.852 371 S HN 0.619 nan 8.310 nan 0.000 0.457 372 A N 0.313 123.202 122.820 0.116 0.000 1.933 372 A HA -0.116 4.203 4.320 -0.000 0.000 0.218 372 A C 1.979 179.615 177.584 0.088 0.000 1.175 372 A CA 1.504 53.602 52.037 0.101 0.000 0.628 372 A CB -0.849 18.228 19.000 0.128 0.000 0.814 372 A HN 0.578 nan 8.150 nan 0.000 0.444 373 Y N 0.379 120.729 120.300 0.083 0.000 2.263 373 Y HA -0.108 4.442 4.550 -0.000 0.000 0.292 373 Y C 2.326 178.255 175.900 0.049 0.000 1.130 373 Y CA 1.650 59.776 58.100 0.043 0.000 1.179 373 Y CB -0.124 38.357 38.460 0.035 0.000 0.998 373 Y HN 0.066 nan 8.280 nan 0.000 0.532 374 V N 0.567 120.555 119.914 0.124 0.000 2.490 374 V HA -0.304 3.816 4.120 -0.000 0.000 0.250 374 V C 2.026 178.111 176.094 -0.016 0.000 1.061 374 V CA 2.221 64.569 62.300 0.081 0.000 1.064 374 V CB -0.619 31.277 31.823 0.122 0.000 0.670 374 V HN 0.428 nan 8.190 nan 0.000 0.461 375 E N -0.090 120.092 120.200 -0.030 0.000 2.085 375 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 375 E C 2.133 178.673 176.600 -0.100 0.000 0.994 375 E CA 1.487 57.865 56.400 -0.036 0.000 0.801 375 E CB -0.245 29.445 29.700 -0.017 0.000 0.743 375 E HN 0.467 nan 8.360 nan 0.000 0.453 376 L N 1.223 122.314 121.223 -0.220 0.000 2.027 376 L HA -0.196 4.143 4.340 -0.000 0.000 0.206 376 L C 2.353 179.046 176.870 -0.296 0.000 1.074 376 L CA 1.879 56.541 54.840 -0.297 0.000 0.745 376 L CB -0.619 41.162 42.059 -0.464 0.000 0.898 376 L HN 0.053 nan 8.230 nan 0.000 0.433 377 Q N -0.816 118.765 119.800 -0.366 0.000 2.135 377 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 377 Q C 1.954 177.907 176.000 -0.077 0.000 0.981 377 Q CA 1.861 57.537 55.803 -0.213 0.000 0.856 377 Q CB 0.003 28.724 28.738 -0.028 0.000 0.902 377 Q HN 0.569 nan 8.270 nan 0.000 0.425 378 E N 0.196 120.430 120.200 0.058 0.000 2.106 378 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 378 E C 2.011 178.675 176.600 0.106 0.000 0.984 378 E CA 0.796 57.308 56.400 0.186 0.000 0.806 378 E CB -0.105 29.667 29.700 0.121 0.000 0.750 378 E HN 0.389 nan 8.360 nan 0.000 0.458 379 R N 0.765 121.263 120.500 -0.002 0.000 2.081 379 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 379 R C 2.255 178.517 176.300 -0.064 0.000 1.131 379 R CA 1.171 57.248 56.100 -0.038 0.000 0.960 379 R CB -0.150 30.099 30.300 -0.085 0.000 0.856 379 R HN 0.286 nan 8.270 nan 0.000 0.436 380 E N -0.216 119.921 120.200 -0.105 0.000 2.077 380 E HA -0.175 4.174 4.350 -0.000 0.000 0.193 380 E C 1.773 178.425 176.600 0.086 0.000 0.989 380 E CA 1.074 57.425 56.400 -0.082 0.000 0.800 380 E CB -0.119 29.584 29.700 0.004 0.000 0.746 380 E HN 0.195 nan 8.360 nan 0.000 0.452 381 F N 1.060 121.075 119.950 0.109 0.000 2.102 381 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 381 F C 2.435 178.278 175.800 0.072 0.000 1.105 381 F CA 1.086 59.146 58.000 0.099 0.000 1.239 381 F CB -0.930 38.097 39.000 0.045 0.000 0.991 381 F HN -0.010 nan 8.300 nan 0.000 0.474 382 A N 0.025 122.983 122.820 0.230 0.000 1.865 382 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 382 A C 2.347 179.990 177.584 0.098 0.000 1.191 382 A CA 1.884 53.995 52.037 0.124 0.000 0.623 382 A CB -1.426 17.615 19.000 0.068 0.000 0.826 382 A HN 0.285 nan 8.150 nan 0.000 0.444 383 A N -0.179 122.676 122.820 0.057 0.000 2.225 383 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 383 A C 1.661 179.339 177.584 0.157 0.000 1.164 383 A CA 1.299 53.356 52.037 0.033 0.000 0.710 383 A CB -0.608 18.294 19.000 -0.162 0.000 0.780 383 A HN 0.701 nan 8.150 nan 0.000 0.473 384 E N 0.386 120.715 120.200 0.215 0.000 2.268 384 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 384 E C 1.685 178.375 176.600 0.151 0.000 0.995 384 E CA 1.092 57.628 56.400 0.227 0.000 0.836 384 E CB -0.149 29.696 29.700 0.241 0.000 0.763 384 E HN 0.963 nan 8.360 nan 0.000 0.491 385 E N 1.046 121.315 120.200 0.115 0.000 2.347 385 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 385 E C 1.696 178.339 176.600 0.071 0.000 1.008 385 E CA 0.462 56.910 56.400 0.080 0.000 0.852 385 E CB -0.090 29.646 29.700 0.060 0.000 0.783 385 E HN 0.171 nan 8.360 nan 0.000 0.505 386 R N -0.049 120.501 120.500 0.083 0.000 2.276 386 R HA 0.099 4.439 4.340 -0.000 0.000 0.196 386 R C 1.102 177.455 176.300 0.089 0.000 0.961 386 R CA 0.631 56.773 56.100 0.070 0.000 1.024 386 R CB 0.614 30.947 30.300 0.056 0.000 0.940 386 R HN 0.426 nan 8.270 nan 0.000 0.480 387 G N -0.248 108.625 108.800 0.121 0.000 2.296 387 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.188 387 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.188 387 G C -0.201 174.800 174.900 0.168 0.000 1.000 387 G CA -0.442 44.730 45.100 0.121 0.000 0.672 387 G HN 0.284 nan 8.290 nan 0.000 0.483 388 Y N 2.696 123.031 120.300 0.058 0.000 2.811 388 Y HA 0.328 4.878 4.550 -0.000 0.000 0.334 388 Y C 1.731 177.671 175.900 0.067 0.000 1.247 388 Y CA 1.903 60.039 58.100 0.059 0.000 1.526 388 Y CB 1.139 39.626 38.460 0.044 0.000 1.284 388 Y HN 0.360 nan 8.280 nan 0.000 0.586 389 T N 0.640 114.929 114.554 -0.442 0.000 3.087 389 T HA 0.305 4.655 4.350 -0.000 0.000 0.283 389 T C 1.200 175.625 174.700 -0.459 0.000 0.956 389 T CA 0.188 62.101 62.100 -0.311 0.000 0.894 389 T CB -0.225 68.576 68.868 -0.111 0.000 1.160 389 T HN 0.594 nan 8.240 nan 0.000 0.532 390 A N 1.577 123.855 122.820 -0.902 0.000 2.235 390 A HA 0.201 4.521 4.320 -0.000 0.000 0.208 390 A C 2.146 179.544 177.584 -0.309 0.000 1.172 390 A CA 1.115 52.829 52.037 -0.538 0.000 0.786 390 A CB -1.109 17.624 19.000 -0.444 0.000 0.804 390 A HN 0.507 nan 8.150 nan 0.000 0.479 391 T N 0.389 114.772 114.554 -0.284 0.000 2.867 391 T HA -0.051 4.299 4.350 -0.000 0.000 0.268 391 T C 1.046 175.578 174.700 -0.281 0.000 1.057 391 T CA 0.967 62.991 62.100 -0.127 0.000 1.136 391 T CB -0.075 68.728 68.868 -0.109 0.000 0.874 391 T HN 0.354 nan 8.240 nan 0.000 0.466 392 K N 2.715 122.954 120.400 -0.269 0.000 2.518 392 K HA 0.099 4.419 4.320 -0.000 0.000 0.244 392 K C 1.250 177.653 176.600 -0.329 0.000 1.232 392 K CA -0.162 55.879 56.287 -0.412 0.000 1.189 392 K CB -0.100 32.289 32.500 -0.184 0.000 1.737 392 K HN 0.715 nan 8.250 nan 0.000 0.333 393 H N -0.111 118.806 119.070 -0.254 0.000 2.426 393 H HA -0.157 4.399 4.556 -0.000 0.000 0.298 393 H C 0.864 176.105 175.328 -0.145 0.000 1.107 393 H CA 0.707 56.649 56.048 -0.177 0.000 1.298 393 H CB 0.350 30.025 29.762 -0.145 0.000 1.377 393 H HN 0.315 nan 8.280 nan 0.000 0.519 394 Q N 1.674 121.546 119.800 0.120 0.000 2.020 394 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 394 Q C 2.654 178.662 176.000 0.013 0.000 0.982 394 Q CA 1.906 57.750 55.803 0.069 0.000 0.838 394 Q CB -0.389 28.368 28.738 0.032 0.000 0.899 394 Q HN 0.732 nan 8.270 nan 0.000 0.423 395 R N 0.756 121.242 120.500 -0.024 0.000 2.148 395 R HA -0.093 4.246 4.340 -0.000 0.000 0.227 395 R C 1.964 178.247 176.300 -0.028 0.000 1.103 395 R CA 1.455 57.548 56.100 -0.012 0.000 0.983 395 R CB -0.348 29.936 30.300 -0.025 0.000 0.874 395 R HN 0.128 nan 8.270 nan 0.000 0.451 396 E N 1.182 121.352 120.200 -0.050 0.000 2.085 396 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 396 E C 1.563 178.126 176.600 -0.062 0.000 0.994 396 E CA 1.398 57.754 56.400 -0.073 0.000 0.801 396 E CB -0.005 29.646 29.700 -0.082 0.000 0.743 396 E HN 0.219 nan 8.360 nan 0.000 0.453 397 V N -0.705 119.194 119.914 -0.026 0.000 3.577 397 V HA 0.322 4.442 4.120 -0.000 0.000 0.294 397 V C 0.923 177.044 176.094 0.045 0.000 1.317 397 V CA 0.987 63.278 62.300 -0.015 0.000 1.169 397 V CB -0.233 31.574 31.823 -0.027 0.000 1.011 397 V HN 0.531 nan 8.190 nan 0.000 0.426 398 G N -0.295 108.547 108.800 0.071 0.000 2.141 398 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.231 398 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.231 398 G C 0.998 176.086 174.900 0.313 0.000 0.984 398 G CA 0.410 45.635 45.100 0.209 0.000 0.660 398 G HN 1.207 nan 8.290 nan 0.000 0.525 399 A N 0.106 123.026 122.820 0.168 0.000 1.948 399 A HA 0.232 4.552 4.320 -0.000 0.000 0.220 399 A C 2.702 180.379 177.584 0.155 0.000 1.177 399 A CA 2.481 54.605 52.037 0.146 0.000 0.636 399 A CB -0.785 18.254 19.000 0.064 0.000 0.815 399 A HN 1.637 nan 8.150 nan 0.000 0.449 400 G N -2.396 106.477 108.800 0.122 0.000 2.430 400 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.216 400 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.216 400 G C 1.484 176.437 174.900 0.089 0.000 1.146 400 G CA 1.061 46.212 45.100 0.086 0.000 0.793 400 G HN 0.577 nan 8.290 nan 0.000 0.537 401 Y N 0.691 120.985 120.300 -0.011 0.000 2.163 401 Y HA 0.037 4.587 4.550 -0.000 0.000 0.288 401 Y C 2.227 178.004 175.900 -0.205 0.000 1.136 401 Y CA 1.144 59.166 58.100 -0.130 0.000 1.147 401 Y CB -0.255 38.087 38.460 -0.196 0.000 0.987 401 Y HN 0.156 nan 8.280 nan 0.000 0.509 402 F N 0.492 120.433 119.950 -0.015 0.000 2.234 402 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 402 F C 2.129 177.858 175.800 -0.119 0.000 1.087 402 F CA 1.598 59.538 58.000 -0.100 0.000 1.340 402 F CB -0.441 38.563 39.000 0.006 0.000 1.031 402 F HN 0.048 nan 8.300 nan 0.000 0.500 403 D N -0.259 120.177 120.400 0.060 0.000 2.144 403 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 403 D C 2.301 178.559 176.300 -0.071 0.000 0.984 403 D CA 0.878 54.883 54.000 0.009 0.000 0.834 403 D CB -0.197 40.613 40.800 0.017 0.000 0.955 403 D HN 0.035 nan 8.370 nan 0.000 0.465 404 R N 0.725 121.132 120.500 -0.154 0.000 2.075 404 R HA 0.010 4.349 4.340 -0.000 0.000 0.232 404 R C 2.238 178.395 176.300 -0.239 0.000 1.126 404 R CA 0.892 56.873 56.100 -0.199 0.000 0.963 404 R CB -0.627 29.521 30.300 -0.253 0.000 0.858 404 R HN 0.178 nan 8.270 nan 0.000 0.435 405 I N 0.318 120.672 120.570 -0.360 0.000 2.226 405 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 405 I C 2.298 178.337 176.117 -0.131 0.000 1.100 405 I CA 1.358 62.485 61.300 -0.289 0.000 1.374 405 I CB -0.576 37.212 38.000 -0.353 0.000 1.057 405 I HN 0.309 nan 8.210 nan 0.000 0.413 406 A N 1.138 123.911 122.820 -0.078 0.000 1.902 406 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 406 A C 2.397 179.958 177.584 -0.038 0.000 1.181 406 A CA 2.509 54.529 52.037 -0.029 0.000 0.623 406 A CB -1.202 17.799 19.000 0.002 0.000 0.818 406 A HN 0.536 nan 8.150 nan 0.000 0.443 407 T N -3.773 110.751 114.554 -0.050 0.000 3.035 407 T HA -0.040 4.310 4.350 -0.000 0.000 0.268 407 T C 1.594 176.265 174.700 -0.048 0.000 1.109 407 T CA 1.676 63.751 62.100 -0.042 0.000 1.119 407 T CB -0.528 68.317 68.868 -0.038 0.000 0.900 407 T HN 0.309 nan 8.240 nan 0.000 0.503 408 T N 1.654 116.167 114.554 -0.068 0.000 2.896 408 T HA 0.061 4.411 4.350 -0.000 0.000 0.263 408 T C 2.055 176.727 174.700 -0.047 0.000 1.050 408 T CA 0.739 62.801 62.100 -0.064 0.000 1.140 408 T CB -0.283 68.532 68.868 -0.088 0.000 0.877 408 T HN 0.263 nan 8.240 nan 0.000 0.457 409 V N 1.129 121.016 119.914 -0.045 0.000 2.591 409 V HA 0.044 4.164 4.120 -0.000 0.000 0.249 409 V C 0.643 176.724 176.094 -0.022 0.000 1.053 409 V CA 1.055 63.337 62.300 -0.030 0.000 1.068 409 V CB -0.145 31.664 31.823 -0.024 0.000 0.689 409 V HN 0.465 nan 8.190 nan 0.000 0.462 410 D N -1.063 119.324 120.400 -0.022 0.000 2.318 410 D HA 0.187 4.827 4.640 -0.000 0.000 0.233 410 D C -2.110 174.180 176.300 -0.017 0.000 1.348 410 D CA -1.466 52.525 54.000 -0.016 0.000 0.983 410 D CB 1.692 42.486 40.800 -0.011 0.000 1.416 410 D HN -0.004 nan 8.370 nan 0.000 0.558 411 P HA -0.088 nan 4.420 nan 0.000 0.221 411 P C 0.511 177.804 177.300 -0.011 0.000 1.145 411 P CA 0.706 63.796 63.100 -0.016 0.000 0.795 411 P CB 0.383 32.074 31.700 -0.015 0.000 0.775 412 N N -0.625 118.070 118.700 -0.009 0.000 2.322 412 N HA -0.005 4.735 4.740 -0.000 0.000 0.194 412 N C 0.534 176.041 175.510 -0.005 0.000 1.126 412 N CA 0.173 53.219 53.050 -0.006 0.000 0.845 412 N CB -0.183 38.301 38.487 -0.005 0.000 0.976 412 N HN 0.098 nan 8.380 nan 0.000 0.475 413 S N 0.908 116.604 115.700 -0.006 0.000 2.558 413 S HA 0.002 4.472 4.470 -0.000 0.000 0.293 413 S C 1.196 175.795 174.600 -0.002 0.000 1.292 413 S CA -0.302 57.895 58.200 -0.004 0.000 1.063 413 S CB 0.423 63.621 63.200 -0.004 0.000 0.831 413 S HN 0.344 nan 8.310 nan 0.000 0.499 414 S N 2.131 117.830 115.700 -0.001 0.000 2.614 414 S HA 0.141 4.611 4.470 -0.000 0.000 0.230 414 S C 0.806 175.406 174.600 0.001 0.000 0.952 414 S CA 0.093 58.293 58.200 -0.000 0.000 0.949 414 S CB -0.240 62.960 63.200 -0.000 0.000 0.786 414 S HN 0.938 nan 8.310 nan 0.000 0.478 415 T N -0.382 114.172 114.554 0.001 0.000 3.331 415 T HA 0.270 4.620 4.350 -0.000 0.000 0.282 415 T C 0.427 175.130 174.700 0.004 0.000 1.010 415 T CA -0.198 61.903 62.100 0.001 0.000 0.928 415 T CB -0.335 68.533 68.868 -0.001 0.000 1.154 415 T HN 0.382 nan 8.240 nan 0.000 0.516 416 T N -1.250 113.307 114.554 0.006 0.000 2.828 416 T HA 0.713 5.063 4.350 -0.000 0.000 0.290 416 T C 1.464 176.171 174.700 0.012 0.000 1.019 416 T CA -0.227 61.879 62.100 0.011 0.000 1.031 416 T CB 1.429 70.302 68.868 0.008 0.000 1.001 416 T HN 0.237 nan 8.240 nan 0.000 0.531 417 A N 0.651 123.482 122.820 0.019 0.000 1.942 417 A HA 0.307 4.626 4.320 -0.000 0.000 0.209 417 A C 2.263 179.857 177.584 0.018 0.000 1.214 417 A CA 0.021 52.068 52.037 0.017 0.000 0.686 417 A CB -0.646 18.365 19.000 0.019 0.000 0.871 417 A HN 0.804 nan 8.150 nan 0.000 0.460 418 L N 0.365 121.600 121.223 0.021 0.000 2.141 418 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 418 L C 0.541 177.423 176.870 0.019 0.000 1.094 418 L CA 0.658 55.510 54.840 0.019 0.000 0.763 418 L CB -0.699 41.372 42.059 0.020 0.000 0.908 418 L HN 0.182 nan 8.230 nan 0.000 0.437 419 T N 0.408 114.972 114.554 0.018 0.000 2.799 419 T HA 0.331 4.681 4.350 -0.000 0.000 0.296 419 T C 1.015 175.726 174.700 0.019 0.000 0.947 419 T CA 0.739 62.849 62.100 0.018 0.000 1.141 419 T CB 0.967 69.844 68.868 0.014 0.000 0.891 419 T HN 0.566 nan 8.240 nan 0.000 0.533 420 G N 3.049 111.863 108.800 0.023 0.000 2.195 420 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 420 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 420 G C 0.433 175.351 174.900 0.030 0.000 0.984 420 G CA 0.081 45.196 45.100 0.024 0.000 0.633 420 G HN 1.133 nan 8.290 nan 0.000 0.525 421 S N 0.143 115.861 115.700 0.031 0.000 2.592 421 S HA 0.507 4.977 4.470 -0.000 0.000 0.271 421 S C 1.733 176.367 174.600 0.057 0.000 1.326 421 S CA 1.040 59.261 58.200 0.036 0.000 1.024 421 S CB 1.434 64.648 63.200 0.023 0.000 0.921 421 S HN 1.377 nan 8.310 nan 0.000 0.527 422 T N -1.187 113.411 114.554 0.073 0.000 3.007 422 T HA -0.082 4.268 4.350 -0.000 0.000 0.270 422 T C 1.365 176.171 174.700 0.177 0.000 1.107 422 T CA 1.157 63.332 62.100 0.126 0.000 1.118 422 T CB -0.537 68.422 68.868 0.151 0.000 0.889 422 T HN 0.837 nan 8.240 nan 0.000 0.506 423 E N 1.616 121.848 120.200 0.053 0.000 2.047 423 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 423 E C 2.274 178.947 176.600 0.121 0.000 0.987 423 E CA 1.229 57.599 56.400 -0.049 0.000 0.799 423 E CB -0.257 29.307 29.700 -0.227 0.000 0.752 423 E HN 0.754 nan 8.360 nan 0.000 0.449 424 E N -0.651 119.594 120.200 0.075 0.000 2.204 424 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 424 E C 1.690 178.351 176.600 0.101 0.000 0.990 424 E CA 1.225 57.673 56.400 0.080 0.000 0.821 424 E CB -0.140 29.589 29.700 0.049 0.000 0.750 424 E HN 0.352 nan 8.360 nan 0.000 0.477 425 G N -0.403 108.466 108.800 0.116 0.000 2.887 425 G HA2 -0.043 3.916 3.960 -0.000 0.000 0.211 425 G HA3 -0.043 3.916 3.960 -0.000 0.000 0.211 425 G C 1.130 176.096 174.900 0.110 0.000 1.152 425 G CA 0.006 45.164 45.100 0.097 0.000 0.769 425 G HN 0.210 nan 8.290 nan 0.000 0.541 426 Q N -1.161 118.759 119.800 0.200 0.000 2.157 426 Q HA 0.321 4.661 4.340 -0.000 0.000 0.235 426 Q C -0.509 175.485 176.000 -0.009 0.000 0.803 426 Q CA -0.248 55.624 55.803 0.115 0.000 0.967 426 Q CB 1.072 29.899 28.738 0.148 0.000 1.150 426 Q HN 0.356 nan 8.270 nan 0.000 0.482 427 F N 0.000 119.983 119.950 0.056 0.000 2.286 427 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 427 F CA 0.000 58.056 58.000 0.094 0.000 1.383 427 F CB 0.000 39.061 39.000 0.101 0.000 1.145 427 F HN 0.000 nan 8.300 nan 0.000 0.574