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 3ops_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLNITGIQSD WKVEKIEFAK LTGERARSAG ANGRIGVHGK SCTVDIARIT DATA SEQUENCE IDGQTGYGSS IHXTPEWAED VIGRRLLDLF DDRGRLREAY RLQLEYPVLD DATA SEQUENCE WLGQRQGKPV YDLVSGAHLE TGASLVVPCY DTSLYFDDLH LADERAAVAL DATA SEQUENCE XQEEAXQGYA KGQRHFKIKV GRGGRHXPLW EGTKRDIAIV RGISEVAGPA DATA SEQUENCE GKIXIDANNA YNLNLTKEVL AALSDVNLYW LEEAFHEDEA LYEDLKEWLG DATA SEQUENCE QRGQNVLIAD GEGLASPHLI EWATRGRVDV LQYDIIWPGF THWXELGEKL DATA SEQUENCE DAHGLRSAPH CYGNAYGIYA SGHLSAAVRN FEFVEYDDIT IEGXDVSGYR DATA SEQUENCE IENGEIHVPA TPGFGIVFDD ELVTYLINRS GWSEGH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.670 174.600 0.117 0.000 1.055 2 S CA 0.000 58.277 58.200 0.129 0.000 1.107 2 S CB 0.000 63.257 63.200 0.095 0.000 0.593 3 L N 2.040 123.345 121.223 0.137 0.000 2.472 3 L HA 0.490 4.833 4.340 0.005 0.000 0.260 3 L C 0.791 177.652 176.870 -0.014 0.000 1.209 3 L CA 0.056 54.940 54.840 0.074 0.000 0.817 3 L CB 0.112 42.226 42.059 0.090 0.000 1.106 3 L HN 0.719 nan 8.230 nan 0.000 0.479 4 N N 1.208 119.883 118.700 -0.042 0.000 2.678 4 N HA 0.182 4.925 4.740 0.005 0.000 0.231 4 N C 0.933 176.375 175.510 -0.114 0.000 1.038 4 N CA -0.328 52.688 53.050 -0.058 0.000 0.932 4 N CB 0.079 38.550 38.487 -0.027 0.000 1.176 4 N HN 0.514 nan 8.380 nan 0.000 0.511 5 I N 0.111 120.582 120.570 -0.165 0.000 3.334 5 I HA -0.030 4.143 4.170 0.005 0.000 0.282 5 I C 1.608 177.632 176.117 -0.154 0.000 1.313 5 I CA 0.698 61.867 61.300 -0.218 0.000 1.396 5 I CB -0.608 37.251 38.000 -0.236 0.000 1.054 5 I HN 0.362 nan 8.210 nan 0.000 0.495 6 T N -1.389 113.101 114.554 -0.107 0.000 2.857 6 T HA 0.023 4.376 4.350 0.005 0.000 0.266 6 T C 1.940 176.574 174.700 -0.110 0.000 1.048 6 T CA 0.982 63.025 62.100 -0.095 0.000 1.139 6 T CB -1.045 67.786 68.868 -0.061 0.000 0.874 6 T HN 0.457 nan 8.240 nan 0.000 0.455 7 G N 1.002 109.752 108.800 -0.083 0.000 2.598 7 G HA2 0.226 4.189 3.960 0.005 0.000 0.215 7 G HA3 0.226 4.189 3.960 0.005 0.000 0.215 7 G C 0.595 175.387 174.900 -0.181 0.000 1.131 7 G CA -0.235 44.830 45.100 -0.059 0.000 0.785 7 G HN 0.576 nan 8.290 nan 0.000 0.539 8 I N 1.527 121.927 120.570 -0.283 0.000 2.441 8 I HA 0.131 4.304 4.170 0.005 0.000 0.287 8 I C -0.083 175.548 176.117 -0.809 0.000 1.049 8 I CA -0.364 60.568 61.300 -0.615 0.000 1.381 8 I CB 1.115 38.956 38.000 -0.266 0.000 1.409 8 I HN 0.112 nan 8.210 nan 0.000 0.523 9 Q N 4.243 123.151 119.800 -1.487 0.000 2.214 9 Q HA 0.224 4.567 4.340 0.005 0.000 0.251 9 Q C 0.834 176.457 176.000 -0.628 0.000 0.936 9 Q CA -0.441 54.795 55.803 -0.945 0.000 0.894 9 Q CB 1.539 29.732 28.738 -0.909 0.000 1.252 9 Q HN 0.768 nan 8.270 nan 0.000 0.448 10 S N -0.598 114.912 115.700 -0.318 0.000 2.603 10 S HA -0.124 4.349 4.470 0.005 0.000 0.229 10 S C 0.919 175.470 174.600 -0.082 0.000 0.972 10 S CA 1.026 59.132 58.200 -0.157 0.000 0.935 10 S CB 0.054 63.193 63.200 -0.102 0.000 0.769 10 S HN 0.619 nan 8.310 nan 0.000 0.536 11 D N 0.722 121.066 120.400 -0.093 0.000 2.213 11 D HA -0.007 4.636 4.640 0.005 0.000 0.205 11 D C -0.059 176.371 176.300 0.216 0.000 0.961 11 D CA 0.214 54.252 54.000 0.064 0.000 0.853 11 D CB -0.058 40.810 40.800 0.113 0.000 0.967 11 D HN 0.411 nan 8.370 nan 0.000 0.496 12 W N 2.104 123.400 121.300 -0.008 0.000 2.381 12 W HA 0.343 5.007 4.660 0.006 0.000 0.321 12 W C 0.224 176.691 176.519 -0.087 0.000 1.407 12 W CA -0.499 56.820 57.345 -0.042 0.000 1.274 12 W CB -0.360 29.073 29.460 -0.045 0.000 1.310 12 W HN -0.152 nan 8.180 nan 0.000 0.551 13 K N 1.689 122.151 120.400 0.105 0.000 2.468 13 K HA 0.393 4.716 4.320 0.005 0.000 0.252 13 K C -0.854 175.731 176.600 -0.025 0.000 0.932 13 K CA -1.099 55.209 56.287 0.036 0.000 0.794 13 K CB 2.575 35.116 32.500 0.068 0.000 1.241 13 K HN 0.002 nan 8.250 nan 0.000 0.428 14 V N 3.508 123.395 119.914 -0.045 0.000 2.475 14 V HA -0.079 4.044 4.120 0.005 0.000 0.292 14 V C 0.731 176.861 176.094 0.060 0.000 1.003 14 V CA 0.946 63.218 62.300 -0.047 0.000 1.120 14 V CB 0.196 31.990 31.823 -0.048 0.000 0.937 14 V HN 0.868 nan 8.190 nan 0.000 0.476 15 E N 2.926 123.165 120.200 0.065 0.000 2.399 15 E HA 0.247 4.600 4.350 0.005 0.000 0.205 15 E C 0.510 177.209 176.600 0.166 0.000 0.906 15 E CA 0.059 56.570 56.400 0.185 0.000 0.998 15 E CB 0.711 30.456 29.700 0.075 0.000 1.002 15 E HN 0.520 nan 8.360 nan 0.000 0.501 16 K N 1.079 121.526 120.400 0.077 0.000 2.575 16 K HA 0.350 4.674 4.320 0.005 0.000 0.255 16 K C -1.799 174.834 176.600 0.055 0.000 0.953 16 K CA -0.273 56.058 56.287 0.074 0.000 0.840 16 K CB 1.506 34.043 32.500 0.063 0.000 1.303 16 K HN -0.048 nan 8.250 nan 0.000 0.438 17 I N 2.991 123.627 120.570 0.109 0.000 2.378 17 I HA 0.325 4.498 4.170 0.005 0.000 0.291 17 I C -0.340 175.844 176.117 0.113 0.000 0.992 17 I CA -0.564 60.811 61.300 0.124 0.000 1.154 17 I CB 1.843 39.983 38.000 0.234 0.000 1.315 17 I HN 0.422 nan 8.210 nan 0.000 0.448 18 E N 5.401 125.576 120.200 -0.042 0.000 2.266 18 E HA 0.492 4.845 4.350 0.005 0.000 0.268 18 E C -1.590 174.822 176.600 -0.315 0.000 0.879 18 E CA -0.701 55.608 56.400 -0.151 0.000 0.762 18 E CB 3.180 32.810 29.700 -0.116 0.000 1.199 18 E HN 0.377 nan 8.360 nan 0.000 0.422 19 F N 1.816 121.303 119.950 -0.771 0.000 2.520 19 F HA 0.749 5.280 4.527 0.006 0.000 0.322 19 F C -1.281 174.180 175.800 -0.565 0.000 1.103 19 F CA -0.460 57.027 58.000 -0.854 0.000 0.926 19 F CB 1.464 39.468 39.000 -1.660 0.000 1.154 19 F HN 0.534 nan 8.300 nan 0.000 0.453 20 A N 5.352 127.552 122.820 -1.034 0.000 2.547 20 A HA 0.490 4.813 4.320 0.005 0.000 0.297 20 A C -1.753 175.382 177.584 -0.748 0.000 1.056 20 A CA -0.924 50.718 52.037 -0.659 0.000 0.688 20 A CB 1.601 20.406 19.000 -0.325 0.000 1.282 20 A HN 0.728 nan 8.150 nan 0.000 0.400 21 K N 2.654 122.796 120.400 -0.430 0.000 2.299 21 K HA 0.508 4.831 4.320 0.005 0.000 0.268 21 K C -1.251 175.256 176.600 -0.156 0.000 1.075 21 K CA -0.536 55.585 56.287 -0.277 0.000 0.936 21 K CB 0.215 32.642 32.500 -0.121 0.000 1.228 21 K HN 0.539 nan 8.250 nan 0.000 0.454 22 L N 3.300 124.441 121.223 -0.138 0.000 2.371 22 L HA 0.303 4.647 4.340 0.005 0.000 0.272 22 L C 0.566 177.406 176.870 -0.051 0.000 1.124 22 L CA 0.220 55.020 54.840 -0.066 0.000 0.816 22 L CB 1.458 43.499 42.059 -0.031 0.000 1.129 22 L HN 0.746 nan 8.230 nan 0.000 0.448 23 T N -0.591 113.944 114.554 -0.033 0.000 2.908 23 T HA 0.959 5.313 4.350 0.005 0.000 0.290 23 T C -0.169 174.512 174.700 -0.031 0.000 1.034 23 T CA -0.340 61.742 62.100 -0.030 0.000 1.010 23 T CB 2.039 70.896 68.868 -0.019 0.000 1.068 23 T HN 0.803 nan 8.240 nan 0.000 0.481 24 G N 0.477 109.256 108.800 -0.036 0.000 2.682 24 G HA2 0.622 4.586 3.960 0.005 0.000 0.303 24 G HA3 0.622 4.586 3.960 0.005 0.000 0.303 24 G C -1.829 173.047 174.900 -0.041 0.000 1.341 24 G CA -0.869 44.207 45.100 -0.039 0.000 0.784 24 G HN 0.775 nan 8.290 nan 0.000 0.497 25 E N -0.164 120.011 120.200 -0.042 0.000 2.277 25 E HA 0.401 4.755 4.350 0.005 0.000 0.266 25 E C -0.532 176.036 176.600 -0.054 0.000 0.901 25 E CA -0.821 55.553 56.400 -0.042 0.000 0.782 25 E CB 2.992 32.675 29.700 -0.028 0.000 1.228 25 E HN 0.347 nan 8.360 nan 0.000 0.424 26 R N 0.272 120.735 120.500 -0.062 0.000 2.641 26 R HA 0.196 4.539 4.340 0.005 0.000 0.269 26 R C 1.066 177.348 176.300 -0.030 0.000 1.074 26 R CA 0.377 56.437 56.100 -0.066 0.000 1.133 26 R CB 0.697 30.953 30.300 -0.073 0.000 1.029 26 R HN 0.693 nan 8.270 nan 0.000 0.488 27 A N 3.399 126.210 122.820 -0.015 0.000 1.902 27 A HA -0.117 4.206 4.320 0.005 0.000 0.217 27 A C 0.930 178.526 177.584 0.020 0.000 1.181 27 A CA 1.291 53.335 52.037 0.013 0.000 0.623 27 A CB -0.049 18.973 19.000 0.038 0.000 0.818 27 A HN 0.642 nan 8.150 nan 0.000 0.443 28 R N -0.599 119.916 120.500 0.024 0.000 2.621 28 R HA 0.431 4.774 4.340 0.005 0.000 0.284 28 R C -0.816 175.496 176.300 0.020 0.000 0.998 28 R CA -0.288 55.831 56.100 0.032 0.000 0.895 28 R CB 1.549 31.884 30.300 0.059 0.000 1.195 28 R HN 0.216 nan 8.270 nan 0.000 0.450 29 S N 1.830 117.538 115.700 0.014 0.000 2.549 29 S HA 0.300 4.773 4.470 0.005 0.000 0.286 29 S C -0.350 174.251 174.600 0.002 0.000 1.314 29 S CA -0.123 58.078 58.200 0.001 0.000 1.062 29 S CB 0.485 63.686 63.200 0.003 0.000 0.865 29 S HN 0.587 nan 8.310 nan 0.000 0.498 30 A N 4.329 127.120 122.820 -0.047 0.000 2.274 30 A HA 0.679 5.002 4.320 0.005 0.000 0.309 30 A C 0.846 178.388 177.584 -0.071 0.000 1.226 30 A CA -0.198 51.746 52.037 -0.155 0.000 0.853 30 A CB 0.557 19.282 19.000 -0.457 0.000 1.146 30 A HN 0.979 nan 8.150 nan 0.000 0.518 31 G N 0.841 109.664 108.800 0.039 0.000 2.624 31 G HA2 0.538 4.501 3.960 0.005 0.000 0.217 31 G HA3 0.538 4.501 3.960 0.005 0.000 0.217 31 G C 0.580 175.587 174.900 0.178 0.000 1.506 31 G CA 0.177 45.349 45.100 0.119 0.000 1.072 31 G HN 1.360 nan 8.290 nan 0.000 0.568 32 A N -0.350 122.544 122.820 0.123 0.000 2.272 32 A HA 0.601 4.924 4.320 0.005 0.000 0.275 32 A C 0.332 177.749 177.584 -0.277 0.000 1.096 32 A CA -0.043 51.992 52.037 -0.002 0.000 0.822 32 A CB 0.530 19.332 19.000 -0.330 0.000 1.088 32 A HN 0.935 nan 8.150 nan 0.000 0.495 33 N N -1.246 117.256 118.700 -0.330 0.000 3.002 33 N HA 0.452 5.195 4.740 0.005 0.000 0.331 33 N C 1.073 176.274 175.510 -0.514 0.000 1.384 33 N CA -0.010 52.521 53.050 -0.866 0.000 0.780 33 N CB -0.008 38.272 38.487 -0.345 0.000 1.492 33 N HN 0.542 nan 8.380 nan 0.000 0.608 34 G N -0.524 108.105 108.800 -0.286 0.000 2.503 34 G HA2 -0.331 3.632 3.960 0.005 0.000 0.221 34 G HA3 -0.331 3.632 3.960 0.005 0.000 0.221 34 G C 1.237 176.254 174.900 0.195 0.000 1.131 34 G CA 1.615 46.828 45.100 0.188 0.000 0.756 34 G HN 0.824 nan 8.290 nan 0.000 0.572 35 R N -0.616 119.966 120.500 0.137 0.000 2.342 35 R HA 0.451 4.794 4.340 0.005 0.000 0.204 35 R C 1.170 177.544 176.300 0.123 0.000 0.882 35 R CA 0.277 56.437 56.100 0.099 0.000 1.041 35 R CB -0.114 30.229 30.300 0.073 0.000 1.188 35 R HN 0.497 nan 8.270 nan 0.000 0.598 36 I N -2.775 117.933 120.570 0.230 0.000 3.343 36 I HA 0.753 4.926 4.170 0.005 0.000 0.315 36 I C -0.155 176.131 176.117 0.282 0.000 1.153 36 I CA -1.602 59.819 61.300 0.201 0.000 0.952 36 I CB 1.658 39.706 38.000 0.081 0.000 1.287 36 I HN -0.046 nan 8.210 nan 0.000 0.472 37 G N 0.759 109.646 108.800 0.144 0.000 2.531 37 G HA2 0.490 4.453 3.960 0.005 0.000 0.281 37 G HA3 0.490 4.453 3.960 0.005 0.000 0.281 37 G C -0.370 174.527 174.900 -0.004 0.000 1.382 37 G CA -0.816 44.347 45.100 0.105 0.000 1.045 37 G HN 0.514 nan 8.290 nan 0.000 0.533 38 V N 0.609 120.529 119.914 0.010 0.000 2.681 38 V HA -0.056 4.067 4.120 0.005 0.000 0.306 38 V C 1.206 177.267 176.094 -0.054 0.000 1.077 38 V CA 0.847 63.161 62.300 0.024 0.000 1.224 38 V CB 0.328 32.163 31.823 0.019 0.000 0.879 38 V HN 0.776 nan 8.190 nan 0.000 0.494 39 H N 2.607 121.637 119.070 -0.066 0.000 2.370 39 H HA 0.409 4.968 4.556 0.005 0.000 0.304 39 H C 1.212 176.502 175.328 -0.064 0.000 1.055 39 H CA 1.078 57.083 56.048 -0.072 0.000 1.373 39 H CB 0.028 29.692 29.762 -0.164 0.000 1.423 39 H HN 1.054 nan 8.280 nan 0.000 0.533 40 G N -0.419 108.404 108.800 0.038 0.000 2.466 40 G HA2 -0.225 3.739 3.960 0.005 0.000 0.316 40 G HA3 -0.225 3.739 3.960 0.005 0.000 0.316 40 G C 0.303 175.191 174.900 -0.020 0.000 1.270 40 G CA 0.037 45.137 45.100 -0.000 0.000 0.982 40 G HN 0.321 nan 8.290 nan 0.000 0.506 41 K N -0.427 119.958 120.400 -0.024 0.000 2.399 41 K HA 0.399 4.722 4.320 0.005 0.000 0.196 41 K C 1.550 178.124 176.600 -0.043 0.000 1.117 41 K CA 0.939 57.207 56.287 -0.032 0.000 0.965 41 K CB 0.138 32.626 32.500 -0.020 0.000 0.983 41 K HN 0.871 nan 8.250 nan 0.000 0.531 42 S N 0.525 116.203 115.700 -0.036 0.000 2.533 42 S HA 0.175 4.648 4.470 0.005 0.000 0.282 42 S C -0.305 174.263 174.600 -0.055 0.000 1.304 42 S CA -0.594 57.583 58.200 -0.038 0.000 1.063 42 S CB 0.156 63.341 63.200 -0.026 0.000 0.881 42 S HN 0.296 nan 8.310 nan 0.000 0.493 43 C N 3.504 122.769 119.300 -0.059 0.000 2.802 43 C HA 0.902 5.365 4.460 0.005 0.000 0.307 43 C C 0.294 175.250 174.990 -0.056 0.000 1.222 43 C CA -0.708 58.266 59.018 -0.074 0.000 1.580 43 C CB 1.315 28.992 27.740 -0.105 0.000 2.119 43 C HN 1.034 nan 8.230 nan 0.000 0.479 44 T N -0.964 113.558 114.554 -0.054 0.000 2.901 44 T HA 0.866 5.219 4.350 0.005 0.000 0.293 44 T C -1.253 173.416 174.700 -0.052 0.000 1.084 44 T CA -0.594 61.477 62.100 -0.047 0.000 1.008 44 T CB 1.454 70.301 68.868 -0.035 0.000 1.170 44 T HN 0.534 nan 8.240 nan 0.000 0.509 45 V N 1.237 121.112 119.914 -0.064 0.000 2.668 45 V HA 0.410 4.533 4.120 0.005 0.000 0.304 45 V C -1.441 174.560 176.094 -0.154 0.000 1.071 45 V CA -0.972 61.280 62.300 -0.080 0.000 0.894 45 V CB 2.081 33.877 31.823 -0.045 0.000 1.008 45 V HN 0.986 nan 8.190 nan 0.000 0.425 46 D N 4.486 124.782 120.400 -0.174 0.000 2.316 46 D HA 0.604 5.247 4.640 0.005 0.000 0.245 46 D C -0.433 175.629 176.300 -0.397 0.000 1.171 46 D CA 0.315 54.122 54.000 -0.322 0.000 0.856 46 D CB 1.461 42.214 40.800 -0.077 0.000 1.090 46 D HN 0.365 nan 8.370 nan 0.000 0.476 47 I N 1.560 121.792 120.570 -0.563 0.000 2.509 47 I HA 0.532 4.705 4.170 0.005 0.000 0.293 47 I C -0.056 175.767 176.117 -0.490 0.000 1.020 47 I CA -0.883 60.142 61.300 -0.459 0.000 1.088 47 I CB 1.923 39.716 38.000 -0.345 0.000 1.267 47 I HN 0.302 nan 8.210 nan 0.000 0.430 48 A N 5.970 128.606 122.820 -0.307 0.000 2.306 48 A HA 0.787 5.110 4.320 0.005 0.000 0.330 48 A C -0.475 176.958 177.584 -0.251 0.000 1.146 48 A CA -0.606 51.300 52.037 -0.218 0.000 0.827 48 A CB 1.130 20.090 19.000 -0.066 0.000 1.178 48 A HN 0.768 nan 8.150 nan 0.000 0.490 49 R N 1.953 122.288 120.500 -0.275 0.000 2.388 49 R HA 0.597 4.940 4.340 0.005 0.000 0.314 49 R C -1.573 174.581 176.300 -0.244 0.000 0.959 49 R CA -0.316 55.532 56.100 -0.420 0.000 0.851 49 R CB 0.809 30.784 30.300 -0.542 0.000 1.168 49 R HN 0.769 nan 8.270 nan 0.000 0.472 50 I N 3.431 123.888 120.570 -0.187 0.000 2.412 50 I HA 0.391 4.564 4.170 0.005 0.000 0.296 50 I C -0.896 175.164 176.117 -0.095 0.000 0.987 50 I CA -0.448 60.793 61.300 -0.098 0.000 1.180 50 I CB 2.099 40.062 38.000 -0.061 0.000 1.340 50 I HN 0.616 nan 8.210 nan 0.000 0.455 51 T N 8.087 122.590 114.554 -0.085 0.000 2.772 51 T HA 0.582 4.935 4.350 0.005 0.000 0.288 51 T C -0.327 174.279 174.700 -0.157 0.000 0.994 51 T CA -0.277 61.783 62.100 -0.066 0.000 0.951 51 T CB 0.701 69.556 68.868 -0.021 0.000 0.933 51 T HN 0.322 nan 8.240 nan 0.000 0.447 52 I N 1.843 122.232 120.570 -0.302 0.000 2.545 52 I HA 0.336 4.509 4.170 0.005 0.000 0.292 52 I C 0.182 176.191 176.117 -0.179 0.000 1.040 52 I CA -0.834 60.200 61.300 -0.444 0.000 1.068 52 I CB 1.954 39.319 38.000 -1.058 0.000 1.251 52 I HN 0.577 nan 8.210 nan 0.000 0.424 53 D N 4.567 124.894 120.400 -0.123 0.000 2.751 53 D HA -0.192 4.451 4.640 0.005 0.000 0.233 53 D C 1.044 177.343 176.300 -0.002 0.000 1.149 53 D CA 1.638 55.591 54.000 -0.079 0.000 0.682 53 D CB -0.664 39.929 40.800 -0.346 0.000 1.068 53 D HN 1.172 nan 8.370 nan 0.000 0.429 54 G N -0.412 108.399 108.800 0.018 0.000 2.198 54 G HA2 -0.359 3.605 3.960 0.005 0.000 0.260 54 G HA3 -0.359 3.605 3.960 0.005 0.000 0.260 54 G C 0.055 174.994 174.900 0.065 0.000 1.025 54 G CA 0.621 45.739 45.100 0.029 0.000 0.769 54 G HN 0.656 nan 8.290 nan 0.000 0.507 55 Q N 0.028 119.940 119.800 0.187 0.000 2.347 55 Q HA 0.588 4.932 4.340 0.005 0.000 0.271 55 Q C 0.172 176.382 176.000 0.351 0.000 1.064 55 Q CA -0.211 55.724 55.803 0.220 0.000 0.800 55 Q CB 1.655 30.438 28.738 0.075 0.000 1.304 55 Q HN 0.447 nan 8.270 nan 0.000 0.438 56 T N -0.308 114.345 114.554 0.164 0.000 2.845 56 T HA 0.710 5.063 4.350 0.005 0.000 0.288 56 T C 0.321 175.120 174.700 0.164 0.000 0.980 56 T CA -0.564 61.591 62.100 0.092 0.000 1.071 56 T CB 1.347 70.157 68.868 -0.097 0.000 0.941 56 T HN 0.565 nan 8.240 nan 0.000 0.487 57 G N 1.244 110.146 108.800 0.169 0.000 2.441 57 G HA2 0.607 4.571 3.960 0.005 0.000 0.334 57 G HA3 0.607 4.571 3.960 0.005 0.000 0.334 57 G C -1.753 173.071 174.900 -0.127 0.000 1.161 57 G CA -0.811 44.390 45.100 0.169 0.000 0.935 57 G HN 0.685 nan 8.290 nan 0.000 0.488 58 Y N -0.781 119.516 120.300 -0.006 0.000 2.499 58 Y HA 0.710 5.264 4.550 0.006 0.000 0.347 58 Y C 0.606 176.407 175.900 -0.165 0.000 0.987 58 Y CA 0.074 57.994 58.100 -0.300 0.000 1.044 58 Y CB 2.987 40.976 38.460 -0.785 0.000 1.245 58 Y HN 1.008 nan 8.280 nan 0.000 0.461 59 G N 0.283 108.986 108.800 -0.163 0.000 2.361 59 G HA2 0.314 4.277 3.960 0.005 0.000 0.299 59 G HA3 0.314 4.277 3.960 0.005 0.000 0.299 59 G C -1.359 173.222 174.900 -0.532 0.000 1.544 59 G CA -0.837 44.101 45.100 -0.269 0.000 0.860 59 G HN 0.634 nan 8.290 nan 0.000 0.610 60 S N -0.507 114.552 115.700 -1.068 0.000 2.558 60 S HA 0.496 4.969 4.470 0.005 0.000 0.287 60 S C 0.439 174.922 174.600 -0.196 0.000 1.321 60 S CA 1.087 58.878 58.200 -0.682 0.000 1.048 60 S CB 0.859 63.580 63.200 -0.798 0.000 0.844 60 S HN 1.867 nan 8.310 nan 0.000 0.512 61 S N 3.306 118.930 115.700 -0.126 0.000 2.572 61 S HA 0.671 5.144 4.470 0.005 0.000 0.274 61 S C -0.859 173.748 174.600 0.013 0.000 1.150 61 S CA -0.825 57.364 58.200 -0.017 0.000 0.944 61 S CB 0.428 63.645 63.200 0.028 0.000 1.071 61 S HN 0.892 nan 8.310 nan 0.000 0.479 62 I N 0.793 121.317 120.570 -0.077 0.000 2.994 62 I HA 0.696 4.869 4.170 0.005 0.000 0.306 62 I C -0.572 175.381 176.117 -0.272 0.000 1.195 62 I CA -1.037 60.150 61.300 -0.188 0.000 1.001 62 I CB 1.564 39.373 38.000 -0.318 0.000 1.244 62 I HN 0.778 nan 8.210 nan 0.000 0.437 66 P HA -0.087 nan 4.420 nan 0.000 0.217 66 P C 1.101 178.106 177.300 -0.491 0.000 1.151 66 P CA 1.401 63.705 63.100 -1.327 0.000 0.849 66 P CB 0.038 31.004 31.700 -1.223 0.000 0.787 67 E N -2.334 117.691 120.200 -0.291 0.000 2.204 67 E HA -0.159 4.194 4.350 0.005 0.000 0.194 67 E C 1.696 178.274 176.600 -0.037 0.000 0.989 67 E CA 0.739 57.055 56.400 -0.140 0.000 0.824 67 E CB -0.873 28.758 29.700 -0.115 0.000 0.756 67 E HN 0.376 nan 8.360 nan 0.000 0.477 68 W N 1.022 122.238 121.300 -0.139 0.000 2.381 68 W HA -0.140 4.524 4.660 0.006 0.000 0.301 68 W C 2.283 178.797 176.519 -0.009 0.000 1.205 68 W CA 2.010 59.323 57.345 -0.053 0.000 1.285 68 W CB -0.179 29.274 29.460 -0.013 0.000 1.133 68 W HN 0.082 nan 8.180 nan 0.000 0.521 69 A N 0.126 123.159 122.820 0.355 0.000 1.873 69 A HA -0.211 4.112 4.320 0.005 0.000 0.215 69 A C 1.787 179.418 177.584 0.079 0.000 1.186 69 A CA 1.778 54.009 52.037 0.324 0.000 0.616 69 A CB -1.027 18.228 19.000 0.424 0.000 0.823 69 A HN 0.397 nan 8.150 nan 0.000 0.442 70 E N -0.208 119.982 120.200 -0.016 0.000 2.136 70 E HA -0.276 4.078 4.350 0.005 0.000 0.208 70 E C 1.482 178.026 176.600 -0.094 0.000 1.035 70 E CA 1.577 57.937 56.400 -0.067 0.000 0.838 70 E CB -0.297 29.345 29.700 -0.097 0.000 0.748 70 E HN 0.562 nan 8.360 nan 0.000 0.459 71 D N -0.163 120.156 120.400 -0.134 0.000 2.178 71 D HA -0.093 4.551 4.640 0.005 0.000 0.202 71 D C 1.874 178.077 176.300 -0.161 0.000 0.974 71 D CA 0.672 54.568 54.000 -0.174 0.000 0.841 71 D CB 0.318 40.962 40.800 -0.259 0.000 0.953 71 D HN 0.039 nan 8.370 nan 0.000 0.478 72 V N 1.440 121.263 119.914 -0.151 0.000 2.878 72 V HA -0.059 4.064 4.120 0.005 0.000 0.250 72 V C 1.241 177.304 176.094 -0.052 0.000 1.075 72 V CA 0.062 62.309 62.300 -0.089 0.000 1.096 72 V CB 0.264 32.056 31.823 -0.052 0.000 0.724 72 V HN 0.098 nan 8.190 nan 0.000 0.467 73 I N 1.427 121.962 120.570 -0.059 0.000 2.948 73 I HA 0.066 4.239 4.170 0.005 0.000 0.303 73 I C 1.700 177.747 176.117 -0.118 0.000 1.224 73 I CA 1.886 63.126 61.300 -0.100 0.000 1.442 73 I CB -0.802 37.088 38.000 -0.183 0.000 1.328 73 I HN 0.457 nan 8.210 nan 0.000 0.578 74 G N 6.208 114.976 108.800 -0.054 0.000 2.417 74 G HA2 -0.303 3.660 3.960 0.005 0.000 0.233 74 G HA3 -0.303 3.660 3.960 0.005 0.000 0.233 74 G C 0.737 175.664 174.900 0.045 0.000 1.103 74 G CA 0.057 45.188 45.100 0.051 0.000 0.647 74 G HN 0.579 nan 8.290 nan 0.000 0.512 75 R N 1.337 121.835 120.500 -0.004 0.000 2.697 75 R HA 0.257 4.600 4.340 0.005 0.000 0.265 75 R C 0.699 176.991 176.300 -0.012 0.000 1.009 75 R CA 0.071 56.162 56.100 -0.016 0.000 1.099 75 R CB 0.247 30.519 30.300 -0.046 0.000 0.965 75 R HN 0.322 nan 8.270 nan 0.000 0.428 76 R N 2.944 123.440 120.500 -0.008 0.000 2.442 76 R HA -0.037 4.306 4.340 0.005 0.000 0.291 76 R C 1.205 177.499 176.300 -0.009 0.000 1.069 76 R CA -0.262 55.841 56.100 0.005 0.000 1.022 76 R CB 0.316 30.620 30.300 0.008 0.000 0.976 76 R HN 0.529 nan 8.270 nan 0.000 0.443 77 L N 4.120 125.352 121.223 0.015 0.000 2.042 77 L HA -0.196 4.148 4.340 0.005 0.000 0.210 77 L C 1.822 178.788 176.870 0.161 0.000 1.076 77 L CA 1.705 56.572 54.840 0.045 0.000 0.749 77 L CB -0.601 41.489 42.059 0.052 0.000 0.893 77 L HN 0.650 nan 8.230 nan 0.000 0.432 78 L N -0.538 120.750 121.223 0.108 0.000 2.450 78 L HA -0.161 4.182 4.340 0.005 0.000 0.224 78 L C 1.708 178.649 176.870 0.119 0.000 1.149 78 L CA 1.529 56.427 54.840 0.096 0.000 0.816 78 L CB -0.887 41.159 42.059 -0.023 0.000 0.932 78 L HN 0.349 nan 8.230 nan 0.000 0.449 79 D N -0.855 119.586 120.400 0.067 0.000 2.183 79 D HA -0.014 4.629 4.640 0.005 0.000 0.205 79 D C 2.034 178.342 176.300 0.014 0.000 0.962 79 D CA 1.015 55.037 54.000 0.037 0.000 0.849 79 D CB 0.051 40.853 40.800 0.003 0.000 0.978 79 D HN 0.395 nan 8.370 nan 0.000 0.488 80 L N -0.613 120.536 121.223 -0.123 0.000 2.622 80 L HA 0.074 4.417 4.340 0.005 0.000 0.233 80 L C 0.320 177.067 176.870 -0.206 0.000 1.156 80 L CA 0.209 54.821 54.840 -0.379 0.000 0.866 80 L CB -0.467 41.103 42.059 -0.815 0.000 0.980 80 L HN -0.165 nan 8.230 nan 0.000 0.448 81 F N 0.339 120.289 119.950 -0.000 0.000 2.425 81 F HA 0.268 4.798 4.527 0.005 0.000 0.331 81 F C 0.827 176.663 175.800 0.061 0.000 1.085 81 F CA -0.967 57.061 58.000 0.047 0.000 1.028 81 F CB 0.911 39.934 39.000 0.038 0.000 1.177 81 F HN -0.166 nan 8.300 nan 0.000 0.487 82 D N 1.342 121.908 120.400 0.276 0.000 2.362 82 D HA -0.017 4.626 4.640 0.005 0.000 0.238 82 D C 0.726 177.128 176.300 0.169 0.000 1.212 82 D CA 0.135 54.247 54.000 0.186 0.000 0.902 82 D CB 0.797 41.693 40.800 0.160 0.000 1.180 82 D HN 0.541 nan 8.370 nan 0.000 0.445 83 D N 0.370 120.835 120.400 0.109 0.000 2.149 83 D HA -0.140 4.503 4.640 0.005 0.000 0.198 83 D C 1.341 177.684 176.300 0.072 0.000 0.990 83 D CA 1.250 55.295 54.000 0.076 0.000 0.839 83 D CB -0.043 40.790 40.800 0.054 0.000 0.948 83 D HN 0.356 nan 8.370 nan 0.000 0.460 84 R N -0.158 120.395 120.500 0.088 0.000 2.320 84 R HA 0.289 4.632 4.340 0.005 0.000 0.211 84 R C 0.852 177.217 176.300 0.109 0.000 0.931 84 R CA 0.437 56.586 56.100 0.082 0.000 1.071 84 R CB 0.186 30.533 30.300 0.078 0.000 1.025 84 R HN 0.145 nan 8.270 nan 0.000 0.495 85 G N 1.816 110.703 108.800 0.145 0.000 2.248 85 G HA2 -0.307 3.656 3.960 0.005 0.000 0.263 85 G HA3 -0.307 3.656 3.960 0.005 0.000 0.263 85 G C -0.377 174.762 174.900 0.400 0.000 1.082 85 G CA -0.292 44.910 45.100 0.170 0.000 0.863 85 G HN 0.298 nan 8.290 nan 0.000 0.495 86 R N -0.876 119.896 120.500 0.453 0.000 2.513 86 R HA 0.505 4.848 4.340 0.005 0.000 0.301 86 R C 0.244 176.662 176.300 0.197 0.000 0.968 86 R CA -1.104 55.215 56.100 0.365 0.000 0.872 86 R CB 1.524 31.951 30.300 0.211 0.000 1.177 86 R HN 0.215 nan 8.270 nan 0.000 0.444 87 L N 3.471 124.636 121.223 -0.095 0.000 2.615 87 L HA -0.041 4.302 4.340 0.005 0.000 0.284 87 L C 0.260 177.112 176.870 -0.031 0.000 1.237 87 L CA 0.993 55.609 54.840 -0.374 0.000 0.905 87 L CB 0.121 41.977 42.059 -0.338 0.000 1.149 87 L HN 0.454 nan 8.230 nan 0.000 0.499 88 R N 4.277 124.807 120.500 0.050 0.000 2.623 88 R HA -0.018 4.325 4.340 0.005 0.000 0.271 88 R C 1.219 177.626 176.300 0.178 0.000 1.043 88 R CA -0.157 56.041 56.100 0.165 0.000 1.083 88 R CB 0.310 30.768 30.300 0.263 0.000 0.974 88 R HN 0.704 nan 8.270 nan 0.000 0.436 89 E N 1.870 122.138 120.200 0.115 0.000 2.147 89 E HA -0.296 4.057 4.350 0.005 0.000 0.199 89 E C 1.817 178.473 176.600 0.092 0.000 1.005 89 E CA 1.926 58.386 56.400 0.099 0.000 0.810 89 E CB -0.069 29.674 29.700 0.071 0.000 0.736 89 E HN 0.732 nan 8.360 nan 0.000 0.460 90 A N 0.176 123.000 122.820 0.006 0.000 2.024 90 A HA -0.170 4.153 4.320 0.005 0.000 0.220 90 A C 1.287 178.862 177.584 -0.015 0.000 1.164 90 A CA 1.256 53.221 52.037 -0.122 0.000 0.643 90 A CB -0.445 18.305 19.000 -0.416 0.000 0.806 90 A HN 0.314 nan 8.150 nan 0.000 0.451 91 Y N -1.657 118.806 120.300 0.272 0.000 2.481 91 Y HA 0.260 4.814 4.550 0.005 0.000 0.247 91 Y C 2.133 178.133 175.900 0.167 0.000 1.151 91 Y CA -0.445 57.879 58.100 0.375 0.000 1.238 91 Y CB 0.090 38.703 38.460 0.255 0.000 1.179 91 Y HN 0.144 nan 8.280 nan 0.000 0.524 92 R N 0.464 121.105 120.500 0.234 0.000 2.070 92 R HA -0.121 4.222 4.340 0.005 0.000 0.232 92 R C 1.828 178.188 176.300 0.100 0.000 1.138 92 R CA 1.820 58.005 56.100 0.143 0.000 0.936 92 R CB -0.540 29.840 30.300 0.134 0.000 0.839 92 R HN 0.331 nan 8.270 nan 0.000 0.429 93 L N 0.481 121.764 121.223 0.100 0.000 2.017 93 L HA -0.210 4.133 4.340 0.005 0.000 0.208 93 L C 2.448 179.305 176.870 -0.023 0.000 1.073 93 L CA 1.408 56.291 54.840 0.072 0.000 0.745 93 L CB -0.550 41.560 42.059 0.086 0.000 0.894 93 L HN 0.174 nan 8.230 nan 0.000 0.432 94 Q N -0.341 119.363 119.800 -0.159 0.000 2.119 94 Q HA -0.050 4.293 4.340 0.005 0.000 0.201 94 Q C 1.812 177.744 176.000 -0.113 0.000 0.972 94 Q CA 1.349 56.949 55.803 -0.339 0.000 0.847 94 Q CB 0.121 28.187 28.738 -1.120 0.000 0.903 94 Q HN 0.453 nan 8.270 nan 0.000 0.433 95 L N -0.834 120.400 121.223 0.017 0.000 3.327 95 L HA 0.122 4.466 4.340 0.005 0.000 0.299 95 L C 1.591 178.501 176.870 0.066 0.000 1.201 95 L CA 0.062 54.952 54.840 0.083 0.000 1.059 95 L CB 0.237 42.408 42.059 0.187 0.000 1.488 95 L HN 0.250 nan 8.230 nan 0.000 0.609 96 E N 0.267 120.478 120.200 0.019 0.000 2.171 96 E HA -0.269 4.084 4.350 0.005 0.000 0.197 96 E C 1.465 178.024 176.600 -0.068 0.000 0.997 96 E CA 1.789 58.150 56.400 -0.065 0.000 0.810 96 E CB -0.239 29.369 29.700 -0.153 0.000 0.738 96 E HN 0.458 nan 8.360 nan 0.000 0.467 97 Y N 1.117 121.464 120.300 0.079 0.000 2.231 97 Y HA 0.051 4.605 4.550 0.006 0.000 0.294 97 Y C -0.527 175.477 175.900 0.173 0.000 1.120 97 Y CA 0.490 58.626 58.100 0.060 0.000 1.141 97 Y CB -1.076 37.298 38.460 -0.143 0.000 1.022 97 Y HN 0.145 nan 8.280 nan 0.000 0.523 98 P HA -0.114 nan 4.420 nan 0.000 0.218 98 P C 1.834 179.280 177.300 0.244 0.000 1.149 98 P CA 1.365 64.574 63.100 0.182 0.000 0.817 98 P CB 0.073 31.795 31.700 0.036 0.000 0.785 99 V N 0.608 120.643 119.914 0.202 0.000 2.255 99 V HA -0.237 3.886 4.120 0.005 0.000 0.247 99 V C 2.820 179.122 176.094 0.347 0.000 1.051 99 V CA 1.717 64.153 62.300 0.226 0.000 1.018 99 V CB -1.260 30.634 31.823 0.118 0.000 0.641 99 V HN 0.006 nan 8.190 nan 0.000 0.445 100 L N -0.167 121.250 121.223 0.322 0.000 2.012 100 L HA -0.230 4.113 4.340 0.005 0.000 0.210 100 L C 2.412 179.386 176.870 0.172 0.000 1.073 100 L CA 2.162 57.155 54.840 0.254 0.000 0.748 100 L CB -0.797 41.375 42.059 0.189 0.000 0.891 100 L HN 0.415 nan 8.230 nan 0.000 0.431 101 D N -0.615 120.007 120.400 0.370 0.000 2.106 101 D HA -0.288 4.355 4.640 0.005 0.000 0.191 101 D C 1.919 178.338 176.300 0.198 0.000 0.997 101 D CA 1.517 55.701 54.000 0.306 0.000 0.834 101 D CB -0.206 40.911 40.800 0.529 0.000 0.956 101 D HN 0.319 nan 8.370 nan 0.000 0.448 102 W N 0.776 122.133 121.300 0.095 0.000 2.317 102 W HA -0.195 4.469 4.660 0.005 0.000 0.318 102 W C 2.170 178.693 176.519 0.006 0.000 1.227 102 W CA 1.517 58.882 57.345 0.032 0.000 1.269 102 W CB -0.549 28.924 29.460 0.022 0.000 1.155 102 W HN 0.049 nan 8.180 nan 0.000 0.484 103 L N 0.261 121.698 121.223 0.355 0.000 2.043 103 L HA -0.205 4.138 4.340 0.005 0.000 0.212 103 L C 2.615 179.421 176.870 -0.107 0.000 1.075 103 L CA 1.753 56.708 54.840 0.191 0.000 0.752 103 L CB -1.353 40.874 42.059 0.279 0.000 0.891 103 L HN 0.282 nan 8.230 nan 0.000 0.432 104 G N -1.745 106.983 108.800 -0.119 0.000 2.394 104 G HA2 -0.214 3.750 3.960 0.005 0.000 0.215 104 G HA3 -0.214 3.750 3.960 0.005 0.000 0.215 104 G C 1.418 176.187 174.900 -0.218 0.000 1.165 104 G CA 0.053 45.050 45.100 -0.172 0.000 0.784 104 G HN 0.243 nan 8.290 nan 0.000 0.535 105 Q N 0.361 120.009 119.800 -0.254 0.000 2.045 105 Q HA -0.143 4.200 4.340 0.005 0.000 0.206 105 Q C 2.581 178.329 176.000 -0.419 0.000 0.991 105 Q CA 1.640 57.265 55.803 -0.296 0.000 0.851 105 Q CB -0.504 28.050 28.738 -0.307 0.000 0.911 105 Q HN 0.426 nan 8.270 nan 0.000 0.418 106 R N 1.144 121.220 120.500 -0.706 0.000 2.073 106 R HA -0.102 4.241 4.340 0.005 0.000 0.234 106 R C 1.935 178.014 176.300 -0.368 0.000 1.134 106 R CA 1.812 57.481 56.100 -0.718 0.000 0.952 106 R CB -0.431 29.106 30.300 -1.272 0.000 0.850 106 R HN 0.339 nan 8.270 nan 0.000 0.433 107 Q N -0.866 118.769 119.800 -0.275 0.000 2.472 107 Q HA 0.149 4.492 4.340 0.005 0.000 0.208 107 Q C 0.453 176.375 176.000 -0.130 0.000 0.958 107 Q CA 0.594 56.311 55.803 -0.144 0.000 0.932 107 Q CB 0.366 29.052 28.738 -0.088 0.000 1.007 107 Q HN 0.647 nan 8.270 nan 0.000 0.508 108 G N 1.749 110.455 108.800 -0.157 0.000 2.246 108 G HA2 -0.237 3.726 3.960 0.005 0.000 0.273 108 G HA3 -0.237 3.726 3.960 0.005 0.000 0.273 108 G C -0.273 174.556 174.900 -0.119 0.000 1.055 108 G CA 0.274 45.299 45.100 -0.125 0.000 0.851 108 G HN 0.032 nan 8.290 nan 0.000 0.500 109 K N -0.176 120.139 120.400 -0.142 0.000 2.477 109 K HA 0.528 4.851 4.320 0.005 0.000 0.255 109 K C -2.832 173.636 176.600 -0.220 0.000 0.952 109 K CA -1.963 54.223 56.287 -0.169 0.000 0.826 109 K CB 3.223 35.633 32.500 -0.150 0.000 1.331 109 K HN 0.027 nan 8.250 nan 0.000 0.437 110 P HA 0.106 nan 4.420 nan 0.000 0.280 110 P C 1.049 178.105 177.300 -0.407 0.000 1.244 110 P CA -0.356 62.502 63.100 -0.404 0.000 0.784 110 P CB 0.878 32.102 31.700 -0.793 0.000 0.913 111 V N 3.039 122.796 119.914 -0.262 0.000 2.439 111 V HA -0.298 3.825 4.120 0.005 0.000 0.253 111 V C 2.251 178.380 176.094 0.059 0.000 1.074 111 V CA 2.476 64.618 62.300 -0.264 0.000 1.076 111 V CB -1.845 29.432 31.823 -0.911 0.000 0.664 111 V HN 0.630 nan 8.190 nan 0.000 0.461 112 Y N 0.058 120.551 120.300 0.322 0.000 2.352 112 Y HA -0.106 4.448 4.550 0.005 0.000 0.292 112 Y C 1.996 177.940 175.900 0.073 0.000 1.136 112 Y CA 1.351 59.567 58.100 0.194 0.000 1.227 112 Y CB -0.893 37.575 38.460 0.014 0.000 0.991 112 Y HN 0.255 nan 8.280 nan 0.000 0.545 113 D N 0.608 120.887 120.400 -0.202 0.000 2.149 113 D HA -0.090 4.553 4.640 0.005 0.000 0.201 113 D C 2.030 178.317 176.300 -0.022 0.000 0.972 113 D CA 1.011 54.955 54.000 -0.093 0.000 0.835 113 D CB -0.215 40.446 40.800 -0.232 0.000 0.966 113 D HN 0.431 nan 8.370 nan 0.000 0.476 114 L N 0.085 121.289 121.223 -0.032 0.000 2.042 114 L HA -0.139 4.204 4.340 0.005 0.000 0.210 114 L C 2.121 179.039 176.870 0.080 0.000 1.076 114 L CA 1.057 55.907 54.840 0.017 0.000 0.749 114 L CB -0.249 41.817 42.059 0.012 0.000 0.893 114 L HN 0.083 nan 8.230 nan 0.000 0.432 115 V N -4.297 115.701 119.914 0.142 0.000 3.514 115 V HA 0.148 4.271 4.120 0.005 0.000 0.301 115 V C 1.115 177.292 176.094 0.137 0.000 1.346 115 V CA -0.321 62.093 62.300 0.190 0.000 1.156 115 V CB -0.288 31.734 31.823 0.331 0.000 1.029 115 V HN 0.287 nan 8.190 nan 0.000 0.428 116 S N 1.586 117.341 115.700 0.091 0.000 2.573 116 S HA 0.392 4.865 4.470 0.005 0.000 0.297 116 S C 0.698 175.275 174.600 -0.038 0.000 1.280 116 S CA 0.472 58.687 58.200 0.025 0.000 1.061 116 S CB 0.031 63.239 63.200 0.013 0.000 0.812 116 S HN 1.041 nan 8.310 nan 0.000 0.500 117 G N 1.984 110.675 108.800 -0.181 0.000 2.488 117 G HA2 0.601 4.564 3.960 0.005 0.000 0.318 117 G HA3 0.601 4.564 3.960 0.005 0.000 0.318 117 G C 0.764 175.491 174.900 -0.288 0.000 1.188 117 G CA -0.353 44.607 45.100 -0.233 0.000 0.944 117 G HN 1.177 nan 8.290 nan 0.000 0.495 118 A N -0.337 122.407 122.820 -0.127 0.000 2.235 118 A HA 0.053 4.377 4.320 0.005 0.000 0.208 118 A C 1.712 179.268 177.584 -0.047 0.000 1.172 118 A CA 1.238 53.234 52.037 -0.069 0.000 0.786 118 A CB -0.734 18.264 19.000 -0.003 0.000 0.804 118 A HN 0.846 nan 8.150 nan 0.000 0.479 119 H N -2.063 117.018 119.070 0.017 0.000 2.470 119 H HA 0.200 4.759 4.556 0.005 0.000 0.289 119 H C 0.470 175.796 175.328 -0.003 0.000 1.033 119 H CA 0.460 56.513 56.048 0.008 0.000 1.331 119 H CB -0.163 29.605 29.762 0.010 0.000 1.414 119 H HN 0.392 nan 8.280 nan 0.000 0.545 120 L N 1.576 122.650 121.223 -0.247 0.000 2.319 120 L HA 0.350 4.694 4.340 0.005 0.000 0.267 120 L C -0.815 176.000 176.870 -0.092 0.000 1.011 120 L CA -0.748 54.025 54.840 -0.111 0.000 0.818 120 L CB 2.460 44.436 42.059 -0.138 0.000 1.316 120 L HN 0.133 nan 8.230 nan 0.000 0.432 121 E N 1.054 121.231 120.200 -0.039 0.000 2.312 121 E HA 0.365 4.718 4.350 0.005 0.000 0.267 121 E C -1.104 175.498 176.600 0.004 0.000 0.894 121 E CA -0.908 55.480 56.400 -0.020 0.000 0.773 121 E CB 1.537 31.230 29.700 -0.012 0.000 1.241 121 E HN 0.499 nan 8.360 nan 0.000 0.432 122 T N 0.714 115.274 114.554 0.009 0.000 2.916 122 T HA 0.324 4.677 4.350 0.005 0.000 0.303 122 T C 1.162 175.873 174.700 0.019 0.000 1.025 122 T CA 0.928 63.042 62.100 0.023 0.000 1.142 122 T CB 0.639 69.510 68.868 0.006 0.000 0.947 122 T HN 0.854 nan 8.240 nan 0.000 0.544 123 G N 1.812 110.630 108.800 0.031 0.000 2.268 123 G HA2 -0.136 3.827 3.960 0.005 0.000 0.240 123 G HA3 -0.136 3.827 3.960 0.005 0.000 0.240 123 G C 0.309 175.222 174.900 0.020 0.000 1.010 123 G CA -0.108 45.004 45.100 0.020 0.000 0.618 123 G HN 1.194 nan 8.290 nan 0.000 0.516 124 A N 0.656 123.487 122.820 0.018 0.000 2.362 124 A HA 0.748 5.071 4.320 0.005 0.000 0.276 124 A C 0.798 178.377 177.584 -0.009 0.000 1.153 124 A CA 1.121 53.157 52.037 -0.001 0.000 0.813 124 A CB 0.730 19.722 19.000 -0.012 0.000 1.081 124 A HN 1.614 nan 8.150 nan 0.000 0.507 125 S N 1.052 116.736 115.700 -0.026 0.000 2.563 125 S HA 0.217 4.691 4.470 0.005 0.000 0.284 125 S C -0.127 174.377 174.600 -0.161 0.000 1.331 125 S CA -0.183 57.981 58.200 -0.060 0.000 1.047 125 S CB -0.039 63.141 63.200 -0.033 0.000 0.859 125 S HN 0.819 nan 8.310 nan 0.000 0.514 126 L N 6.463 127.507 121.223 -0.298 0.000 2.262 126 L HA 0.591 4.934 4.340 0.005 0.000 0.288 126 L C -1.191 175.478 176.870 -0.335 0.000 1.035 126 L CA -0.102 54.481 54.840 -0.428 0.000 0.820 126 L CB 1.069 42.606 42.059 -0.871 0.000 1.204 126 L HN 0.452 nan 8.230 nan 0.000 0.424 127 V N 5.979 125.713 119.914 -0.300 0.000 2.443 127 V HA 0.530 4.653 4.120 0.005 0.000 0.293 127 V C -0.435 175.487 176.094 -0.287 0.000 1.021 127 V CA -0.727 61.355 62.300 -0.362 0.000 0.848 127 V CB 1.723 33.276 31.823 -0.449 0.000 0.998 127 V HN 0.442 nan 8.190 nan 0.000 0.424 128 V N 6.249 126.014 119.914 -0.249 0.000 2.513 128 V HA 0.477 4.601 4.120 0.005 0.000 0.299 128 V C -2.428 173.590 176.094 -0.126 0.000 1.035 128 V CA -2.459 59.732 62.300 -0.182 0.000 0.889 128 V CB 2.066 33.779 31.823 -0.184 0.000 0.988 128 V HN 0.652 nan 8.190 nan 0.000 0.440 129 P HA 0.222 nan 4.420 nan 0.000 0.268 129 P C -0.476 176.843 177.300 0.031 0.000 1.205 129 P CA 0.004 62.997 63.100 -0.178 0.000 0.771 129 P CB 0.334 31.667 31.700 -0.612 0.000 0.858 130 C N 2.402 121.849 119.300 0.244 0.000 3.108 130 C HA 0.934 5.397 4.460 0.005 0.000 0.321 130 C C -1.257 173.990 174.990 0.427 0.000 1.357 130 C CA -1.017 58.193 59.018 0.319 0.000 1.562 130 C CB 1.014 28.779 27.740 0.040 0.000 2.003 130 C HN 0.684 nan 8.230 nan 0.000 0.460 131 Y N -1.094 119.262 120.300 0.093 0.000 2.562 131 Y HA 0.668 5.221 4.550 0.005 0.000 0.345 131 Y C -0.943 174.889 175.900 -0.112 0.000 1.045 131 Y CA -1.072 56.931 58.100 -0.160 0.000 1.028 131 Y CB 0.579 38.736 38.460 -0.504 0.000 1.297 131 Y HN 0.738 nan 8.280 nan 0.000 0.463 132 D N 1.442 121.817 120.400 -0.043 0.000 2.344 132 D HA 0.108 4.751 4.640 0.005 0.000 0.253 132 D C 0.381 176.826 176.300 0.241 0.000 1.255 132 D CA 0.373 54.401 54.000 0.046 0.000 0.894 132 D CB 1.353 42.117 40.800 -0.060 0.000 1.067 132 D HN 0.791 nan 8.370 nan 0.000 0.492 133 T N 1.299 115.977 114.554 0.206 0.000 3.188 133 T HA -0.010 4.343 4.350 0.005 0.000 0.250 133 T C 1.327 176.185 174.700 0.263 0.000 1.077 133 T CA 0.598 62.855 62.100 0.262 0.000 0.967 133 T CB -0.154 68.849 68.868 0.225 0.000 1.006 133 T HN 0.372 nan 8.240 nan 0.000 0.552 134 S N 0.520 116.395 115.700 0.293 0.000 2.605 134 S HA 0.286 4.759 4.470 0.005 0.000 0.217 134 S C 0.534 175.369 174.600 0.392 0.000 0.958 134 S CA -0.391 58.030 58.200 0.369 0.000 0.919 134 S CB -0.515 62.839 63.200 0.256 0.000 0.780 134 S HN 0.464 nan 8.310 nan 0.000 0.507 135 L N 2.723 124.093 121.223 0.245 0.000 2.358 135 L HA 0.446 4.789 4.340 0.005 0.000 0.274 135 L C -0.561 176.338 176.870 0.049 0.000 1.136 135 L CA -0.648 54.292 54.840 0.168 0.000 0.970 135 L CB -0.489 41.644 42.059 0.124 0.000 1.314 135 L HN 0.217 nan 8.230 nan 0.000 0.427 136 Y N 0.929 121.255 120.300 0.044 0.000 2.408 136 Y HA 0.349 4.902 4.550 0.005 0.000 0.324 136 Y C 0.558 176.573 175.900 0.193 0.000 1.302 136 Y CA -0.622 57.478 58.100 0.001 0.000 1.384 136 Y CB 0.690 39.096 38.460 -0.090 0.000 1.367 136 Y HN 0.164 nan 8.280 nan 0.000 0.525 137 F N 1.953 121.971 119.950 0.114 0.000 2.670 137 F HA 0.029 4.558 4.527 0.005 0.000 0.345 137 F C 0.693 176.546 175.800 0.088 0.000 1.303 137 F CA -0.418 57.615 58.000 0.056 0.000 1.172 137 F CB -0.959 38.037 39.000 -0.006 0.000 1.602 137 F HN 0.441 nan 8.300 nan 0.000 0.679 138 D N 0.576 121.143 120.400 0.279 0.000 2.349 138 D HA -0.050 4.593 4.640 0.005 0.000 0.214 138 D C 1.375 177.821 176.300 0.243 0.000 1.063 138 D CA 0.419 54.557 54.000 0.230 0.000 0.847 138 D CB 0.271 41.188 40.800 0.194 0.000 0.933 138 D HN 0.450 nan 8.370 nan 0.000 0.513 139 D N 0.142 120.634 120.400 0.152 0.000 2.369 139 D HA -0.035 4.608 4.640 0.005 0.000 0.211 139 D C 1.838 178.094 176.300 -0.074 0.000 1.077 139 D CA -0.150 53.850 54.000 0.000 0.000 0.842 139 D CB -0.226 40.547 40.800 -0.046 0.000 0.947 139 D HN 0.191 nan 8.370 nan 0.000 0.509 140 L N 1.142 122.414 121.223 0.082 0.000 2.456 140 L HA -0.107 4.237 4.340 0.005 0.000 0.224 140 L C 2.312 179.227 176.870 0.075 0.000 1.148 140 L CA 0.827 55.705 54.840 0.065 0.000 0.825 140 L CB -0.746 41.379 42.059 0.109 0.000 0.937 140 L HN 0.274 nan 8.230 nan 0.000 0.450 141 H N -0.425 118.668 119.070 0.039 0.000 2.551 141 H HA 0.156 4.714 4.556 0.003 0.000 0.266 141 H C 0.532 175.877 175.328 0.028 0.000 0.977 141 H CA -0.161 55.907 56.048 0.035 0.000 1.163 141 H CB -0.243 29.539 29.762 0.034 0.000 1.381 141 H HN 0.275 nan 8.280 nan 0.000 0.581 142 L N 1.314 122.289 121.223 -0.413 0.000 2.265 142 L HA 0.438 4.781 4.340 0.005 0.000 0.289 142 L C 1.197 177.993 176.870 -0.123 0.000 1.033 142 L CA -0.421 54.248 54.840 -0.286 0.000 0.814 142 L CB 1.813 43.652 42.059 -0.367 0.000 1.203 142 L HN 0.074 nan 8.230 nan 0.000 0.423 143 A N 1.848 124.631 122.820 -0.061 0.000 2.016 143 A HA -0.093 4.230 4.320 0.005 0.000 0.217 143 A C 0.935 178.502 177.584 -0.027 0.000 1.162 143 A CA 0.610 52.631 52.037 -0.026 0.000 0.662 143 A CB -0.140 18.858 19.000 -0.003 0.000 0.812 143 A HN 0.772 nan 8.150 nan 0.000 0.450 144 D N 0.204 120.580 120.400 -0.039 0.000 2.352 144 D HA 0.054 4.698 4.640 0.005 0.000 0.245 144 D C 0.880 177.154 176.300 -0.044 0.000 1.224 144 D CA -0.013 53.969 54.000 -0.031 0.000 0.879 144 D CB 0.749 41.533 40.800 -0.026 0.000 1.057 144 D HN 0.521 nan 8.370 nan 0.000 0.491 145 E N 4.280 124.459 120.200 -0.035 0.000 2.130 145 E HA -0.244 4.109 4.350 0.005 0.000 0.196 145 E C 1.518 178.091 176.600 -0.045 0.000 0.998 145 E CA 1.035 57.408 56.400 -0.045 0.000 0.806 145 E CB 0.279 29.955 29.700 -0.039 0.000 0.738 145 E HN 0.461 nan 8.360 nan 0.000 0.459 146 R N -0.257 120.222 120.500 -0.034 0.000 2.092 146 R HA -0.077 4.266 4.340 0.005 0.000 0.231 146 R C 2.375 178.655 176.300 -0.034 0.000 1.119 146 R CA 0.914 56.995 56.100 -0.032 0.000 0.970 146 R CB -0.223 30.064 30.300 -0.023 0.000 0.864 146 R HN 0.239 nan 8.270 nan 0.000 0.440 147 A N 1.247 124.045 122.820 -0.037 0.000 1.845 147 A HA -0.134 4.190 4.320 0.005 0.000 0.215 147 A C 2.380 179.935 177.584 -0.049 0.000 1.195 147 A CA 1.716 53.730 52.037 -0.039 0.000 0.616 147 A CB -0.808 18.166 19.000 -0.045 0.000 0.832 147 A HN 0.381 nan 8.150 nan 0.000 0.443 148 A N -0.414 122.364 122.820 -0.070 0.000 1.903 148 A HA -0.143 4.180 4.320 0.005 0.000 0.219 148 A C 2.252 179.806 177.584 -0.049 0.000 1.191 148 A CA 2.321 54.314 52.037 -0.074 0.000 0.638 148 A CB -1.291 17.657 19.000 -0.087 0.000 0.823 148 A HN 0.542 nan 8.150 nan 0.000 0.451 149 V N -0.214 119.670 119.914 -0.050 0.000 2.282 149 V HA -0.318 3.805 4.120 0.005 0.000 0.249 149 V C 3.053 179.121 176.094 -0.043 0.000 1.057 149 V CA 2.282 64.553 62.300 -0.048 0.000 1.032 149 V CB -1.494 30.300 31.823 -0.049 0.000 0.645 149 V HN 0.676 nan 8.190 nan 0.000 0.447 150 A N -0.306 122.493 122.820 -0.036 0.000 1.883 150 A HA -0.102 4.221 4.320 0.005 0.000 0.217 150 A C 1.441 179.014 177.584 -0.018 0.000 1.186 150 A CA 1.366 53.385 52.037 -0.029 0.000 0.624 150 A CB -0.511 18.477 19.000 -0.021 0.000 0.822 150 A HN 0.398 nan 8.150 nan 0.000 0.444 154 E N 1.997 122.173 120.200 -0.041 0.000 2.106 154 E HA -0.179 4.174 4.350 0.005 0.000 0.192 154 E C 1.226 177.831 176.600 0.008 0.000 0.984 154 E CA 1.405 57.796 56.400 -0.016 0.000 0.806 154 E CB 0.269 29.971 29.700 0.002 0.000 0.750 154 E HN 0.354 nan 8.360 nan 0.000 0.458 155 E N 0.564 120.775 120.200 0.019 0.000 2.077 155 E HA -0.105 4.248 4.350 0.005 0.000 0.193 155 E C 1.114 177.751 176.600 0.062 0.000 0.989 155 E CA 0.687 57.120 56.400 0.056 0.000 0.800 155 E CB -0.132 29.613 29.700 0.075 0.000 0.746 155 E HN 0.193 nan 8.360 nan 0.000 0.452 159 G N 0.291 109.250 108.800 0.265 0.000 2.396 159 G HA2 -0.251 3.713 3.960 0.005 0.000 0.214 159 G HA3 -0.251 3.713 3.960 0.005 0.000 0.214 159 G C 1.019 176.089 174.900 0.282 0.000 1.166 159 G CA 0.831 46.111 45.100 0.300 0.000 0.793 159 G HN 0.250 nan 8.290 nan 0.000 0.533 160 Y N 2.042 122.517 120.300 0.292 0.000 2.207 160 Y HA -0.063 4.490 4.550 0.006 0.000 0.287 160 Y C 2.862 178.814 175.900 0.087 0.000 1.156 160 Y CA 1.319 59.541 58.100 0.202 0.000 1.182 160 Y CB -0.119 38.448 38.460 0.178 0.000 0.979 160 Y HN 0.244 nan 8.280 nan 0.000 0.521 161 A N -0.304 122.683 122.820 0.279 0.000 2.014 161 A HA -0.110 4.213 4.320 0.005 0.000 0.218 161 A C 1.959 179.586 177.584 0.071 0.000 1.163 161 A CA 1.425 53.566 52.037 0.173 0.000 0.652 161 A CB -0.354 18.730 19.000 0.140 0.000 0.808 161 A HN 0.484 nan 8.150 nan 0.000 0.449 162 K N -1.497 118.934 120.400 0.051 0.000 2.387 162 K HA 0.289 4.612 4.320 0.005 0.000 0.198 162 K C 0.886 177.443 176.600 -0.072 0.000 1.022 162 K CA 0.458 56.748 56.287 0.004 0.000 1.128 162 K CB 0.271 32.793 32.500 0.037 0.000 0.853 162 K HN 0.568 nan 8.250 nan 0.000 0.523 163 G N 0.864 109.589 108.800 -0.125 0.000 2.184 163 G HA2 -0.187 3.776 3.960 0.005 0.000 0.206 163 G HA3 -0.187 3.776 3.960 0.005 0.000 0.206 163 G C -0.211 174.518 174.900 -0.285 0.000 0.995 163 G CA -0.542 44.431 45.100 -0.211 0.000 0.651 163 G HN 0.130 nan 8.290 nan 0.000 0.511 164 Q N 0.011 119.650 119.800 -0.268 0.000 2.332 164 Q HA 0.493 4.837 4.340 0.005 0.000 0.263 164 Q C 0.978 176.691 176.000 -0.478 0.000 0.979 164 Q CA 0.029 55.607 55.803 -0.374 0.000 0.885 164 Q CB 1.077 29.587 28.738 -0.381 0.000 1.218 164 Q HN 0.333 nan 8.270 nan 0.000 0.405 165 R N 0.993 121.121 120.500 -0.619 0.000 2.531 165 R HA 0.171 4.514 4.340 0.005 0.000 0.316 165 R C -0.213 175.657 176.300 -0.717 0.000 0.955 165 R CA 0.125 55.865 56.100 -0.600 0.000 1.120 165 R CB 0.859 30.750 30.300 -0.682 0.000 1.361 165 R HN 0.569 nan 8.270 nan 0.000 0.534 166 H N -0.589 118.182 119.070 -0.498 0.000 2.717 166 H HA 0.441 5.001 4.556 0.006 0.000 0.366 166 H C -0.924 173.968 175.328 -0.727 0.000 1.132 166 H CA -0.636 55.160 56.048 -0.420 0.000 1.180 166 H CB 1.555 31.113 29.762 -0.339 0.000 1.678 166 H HN -0.200 nan 8.280 nan 0.000 0.537 167 F N 0.944 120.859 119.950 -0.059 0.000 2.562 167 F HA 0.254 4.784 4.527 0.006 0.000 0.319 167 F C 0.276 175.950 175.800 -0.211 0.000 1.154 167 F CA -0.803 57.160 58.000 -0.062 0.000 0.931 167 F CB 2.213 41.202 39.000 -0.018 0.000 1.198 167 F HN 0.227 nan 8.300 nan 0.000 0.444 168 K N 4.689 125.060 120.400 -0.049 0.000 2.253 168 K HA 0.636 4.959 4.320 0.005 0.000 0.277 168 K C -1.066 175.518 176.600 -0.026 0.000 1.053 168 K CA -0.214 55.965 56.287 -0.179 0.000 0.892 168 K CB 0.571 32.915 32.500 -0.259 0.000 1.102 168 K HN 0.631 nan 8.250 nan 0.000 0.469 169 I N 4.671 125.217 120.570 -0.040 0.000 2.336 169 I HA 0.225 4.398 4.170 0.005 0.000 0.292 169 I C 0.075 176.174 176.117 -0.030 0.000 0.991 169 I CA -1.062 60.231 61.300 -0.012 0.000 1.227 169 I CB 1.420 39.425 38.000 0.008 0.000 1.366 169 I HN 0.323 nan 8.210 nan 0.000 0.466 170 K N 6.046 126.414 120.400 -0.053 0.000 2.379 170 K HA 0.367 4.690 4.320 0.005 0.000 0.284 170 K C -0.320 176.447 176.600 0.278 0.000 1.044 170 K CA -0.089 56.181 56.287 -0.029 0.000 0.974 170 K CB 1.209 33.554 32.500 -0.257 0.000 0.962 170 K HN 0.542 nan 8.250 nan 0.000 0.474 171 V N -1.721 118.332 119.914 0.232 0.000 3.155 171 V HA 0.905 5.028 4.120 0.005 0.000 0.313 171 V C 0.638 176.858 176.094 0.211 0.000 1.162 171 V CA -0.289 62.138 62.300 0.211 0.000 1.048 171 V CB 1.599 33.510 31.823 0.146 0.000 1.092 171 V HN 0.813 nan 8.190 nan 0.000 0.447 172 G N 0.681 109.535 108.800 0.091 0.000 2.145 172 G HA2 -0.168 3.796 3.960 0.005 0.000 0.176 172 G HA3 -0.168 3.796 3.960 0.005 0.000 0.176 172 G C 0.547 175.558 174.900 0.185 0.000 1.013 172 G CA 0.340 45.477 45.100 0.062 0.000 0.689 172 G HN 0.865 nan 8.290 nan 0.000 0.506 173 R N 0.016 120.423 120.500 -0.155 0.000 2.159 173 R HA -0.014 4.329 4.340 0.005 0.000 0.237 173 R C 2.749 179.062 176.300 0.021 0.000 1.131 173 R CA 1.607 57.521 56.100 -0.310 0.000 0.982 173 R CB -0.189 29.777 30.300 -0.557 0.000 0.868 173 R HN 0.448 nan 8.270 nan 0.000 0.453 174 G N -0.508 108.334 108.800 0.069 0.000 2.572 174 G HA2 -0.098 3.865 3.960 0.005 0.000 0.216 174 G HA3 -0.098 3.865 3.960 0.005 0.000 0.216 174 G C 1.390 176.362 174.900 0.121 0.000 1.133 174 G CA 0.482 45.642 45.100 0.101 0.000 0.791 174 G HN 0.411 nan 8.290 nan 0.000 0.538 175 G N 0.482 109.370 108.800 0.146 0.000 2.491 175 G HA2 -0.197 3.767 3.960 0.005 0.000 0.218 175 G HA3 -0.197 3.767 3.960 0.005 0.000 0.218 175 G C 1.679 176.614 174.900 0.059 0.000 1.180 175 G CA 1.317 46.486 45.100 0.117 0.000 0.774 175 G HN 0.497 nan 8.290 nan 0.000 0.562 176 R N -2.239 118.277 120.500 0.026 0.000 2.622 176 R HA 0.155 4.498 4.340 0.005 0.000 0.180 176 R C 0.600 176.833 176.300 -0.111 0.000 0.813 176 R CA -0.237 55.793 56.100 -0.116 0.000 1.049 176 R CB 0.159 30.259 30.300 -0.334 0.000 1.438 176 R HN 0.355 nan 8.270 nan 0.000 0.636 180 L N 1.009 122.311 121.223 0.132 0.000 1.990 180 L HA -0.073 4.270 4.340 0.005 0.000 0.213 180 L C 1.819 178.789 176.870 0.166 0.000 1.072 180 L CA 2.139 57.062 54.840 0.138 0.000 0.755 180 L CB -0.695 41.440 42.059 0.127 0.000 0.889 180 L HN 0.731 nan 8.230 nan 0.000 0.432 181 W N 0.364 121.668 121.300 0.007 0.000 2.378 181 W HA -0.175 4.488 4.660 0.005 0.000 0.313 181 W C 2.420 178.935 176.519 -0.007 0.000 1.197 181 W CA 1.710 59.053 57.345 -0.003 0.000 1.304 181 W CB -0.081 29.375 29.460 -0.007 0.000 1.148 181 W HN 0.175 nan 8.180 nan 0.000 0.494 182 E N -0.125 120.317 120.200 0.404 0.000 2.070 182 E HA -0.168 4.185 4.350 0.005 0.000 0.197 182 E C 2.424 179.016 176.600 -0.013 0.000 1.004 182 E CA 1.993 58.509 56.400 0.195 0.000 0.805 182 E CB -1.216 28.621 29.700 0.228 0.000 0.744 182 E HN 0.387 nan 8.360 nan 0.000 0.451 183 G N -0.067 108.742 108.800 0.015 0.000 2.476 183 G HA2 -0.319 3.644 3.960 0.005 0.000 0.218 183 G HA3 -0.319 3.644 3.960 0.005 0.000 0.218 183 G C 1.686 176.535 174.900 -0.084 0.000 1.164 183 G CA 1.572 46.647 45.100 -0.042 0.000 0.768 183 G HN 0.262 nan 8.290 nan 0.000 0.560 184 T N 0.606 115.110 114.554 -0.083 0.000 2.708 184 T HA -0.055 4.298 4.350 0.005 0.000 0.266 184 T C 2.332 176.911 174.700 -0.202 0.000 1.037 184 T CA 1.412 63.445 62.100 -0.112 0.000 1.146 184 T CB -0.166 68.619 68.868 -0.139 0.000 0.865 184 T HN 0.283 nan 8.240 nan 0.000 0.435 185 K N 0.613 120.809 120.400 -0.339 0.000 2.063 185 K HA -0.137 4.186 4.320 0.005 0.000 0.208 185 K C 2.544 179.017 176.600 -0.211 0.000 1.048 185 K CA 1.354 57.426 56.287 -0.358 0.000 0.928 185 K CB -0.154 32.014 32.500 -0.554 0.000 0.713 185 K HN 0.065 nan 8.250 nan 0.000 0.442 186 R N 1.659 122.055 120.500 -0.173 0.000 2.096 186 R HA -0.148 4.195 4.340 0.005 0.000 0.235 186 R C 1.511 177.736 176.300 -0.126 0.000 1.127 186 R CA 1.938 57.958 56.100 -0.134 0.000 0.968 186 R CB -0.410 29.815 30.300 -0.126 0.000 0.861 186 R HN 0.141 nan 8.270 nan 0.000 0.440 187 D N 0.150 120.476 120.400 -0.122 0.000 2.106 187 D HA -0.180 4.463 4.640 0.005 0.000 0.191 187 D C 1.925 178.197 176.300 -0.047 0.000 0.997 187 D CA 1.916 55.872 54.000 -0.073 0.000 0.834 187 D CB -0.215 40.593 40.800 0.014 0.000 0.956 187 D HN 0.316 nan 8.370 nan 0.000 0.448 188 I N 1.105 121.636 120.570 -0.065 0.000 2.179 188 I HA -0.250 3.923 4.170 0.005 0.000 0.242 188 I C 2.480 178.561 176.117 -0.060 0.000 1.088 188 I CA 1.200 62.465 61.300 -0.059 0.000 1.357 188 I CB -0.236 37.713 38.000 -0.084 0.000 1.051 188 I HN -0.081 nan 8.210 nan 0.000 0.409 189 A N 0.692 123.465 122.820 -0.078 0.000 2.024 189 A HA -0.173 4.150 4.320 0.005 0.000 0.220 189 A C 2.175 179.723 177.584 -0.060 0.000 1.164 189 A CA 1.449 53.444 52.037 -0.068 0.000 0.643 189 A CB -0.588 18.367 19.000 -0.075 0.000 0.806 189 A HN 0.321 nan 8.150 nan 0.000 0.451 190 I N -0.389 120.145 120.570 -0.061 0.000 2.233 190 I HA -0.130 4.043 4.170 0.005 0.000 0.243 190 I C 2.551 178.640 176.117 -0.047 0.000 1.093 190 I CA 0.844 62.112 61.300 -0.053 0.000 1.380 190 I CB -1.413 36.557 38.000 -0.050 0.000 1.067 190 I HN 0.136 nan 8.210 nan 0.000 0.413 191 V N 1.032 120.926 119.914 -0.033 0.000 2.287 191 V HA -0.271 3.852 4.120 0.005 0.000 0.248 191 V C 2.696 178.770 176.094 -0.033 0.000 1.053 191 V CA 1.698 63.983 62.300 -0.025 0.000 1.027 191 V CB -0.787 31.035 31.823 -0.002 0.000 0.646 191 V HN 0.358 nan 8.190 nan 0.000 0.447 192 R N 0.033 120.512 120.500 -0.034 0.000 2.091 192 R HA -0.143 4.200 4.340 0.005 0.000 0.238 192 R C 2.464 178.735 176.300 -0.047 0.000 1.136 192 R CA 1.564 57.643 56.100 -0.035 0.000 0.959 192 R CB -0.845 29.434 30.300 -0.035 0.000 0.856 192 R HN 0.621 nan 8.270 nan 0.000 0.437 193 G N 1.108 109.874 108.800 -0.056 0.000 2.433 193 G HA2 -0.232 3.732 3.960 0.005 0.000 0.216 193 G HA3 -0.232 3.732 3.960 0.005 0.000 0.216 193 G C 1.433 176.278 174.900 -0.093 0.000 1.186 193 G CA 0.622 45.681 45.100 -0.068 0.000 0.779 193 G HN 0.169 nan 8.290 nan 0.000 0.543 194 I N 0.800 121.305 120.570 -0.110 0.000 2.286 194 I HA -0.156 4.017 4.170 0.005 0.000 0.248 194 I C 2.939 178.963 176.117 -0.155 0.000 1.115 194 I CA 1.141 62.335 61.300 -0.178 0.000 1.392 194 I CB -0.144 37.731 38.000 -0.209 0.000 1.065 194 I HN 0.221 nan 8.210 nan 0.000 0.418 195 S N 0.125 115.774 115.700 -0.085 0.000 2.419 195 S HA -0.222 4.251 4.470 0.005 0.000 0.235 195 S C 1.847 176.422 174.600 -0.042 0.000 1.019 195 S CA 1.548 59.723 58.200 -0.042 0.000 0.982 195 S CB -0.115 63.073 63.200 -0.020 0.000 0.789 195 S HN 0.360 nan 8.310 nan 0.000 0.490 196 E N 0.569 120.732 120.200 -0.063 0.000 2.008 196 E HA 0.010 4.363 4.350 0.005 0.000 0.191 196 E C 2.031 178.577 176.600 -0.089 0.000 0.986 196 E CA 1.167 57.529 56.400 -0.063 0.000 0.807 196 E CB -0.561 29.099 29.700 -0.067 0.000 0.766 196 E HN 0.257 nan 8.360 nan 0.000 0.450 197 V N 0.839 120.675 119.914 -0.130 0.000 2.660 197 V HA -0.290 3.833 4.120 0.005 0.000 0.257 197 V C 2.019 178.001 176.094 -0.186 0.000 1.088 197 V CA 1.839 64.025 62.300 -0.190 0.000 1.106 197 V CB -0.720 30.972 31.823 -0.219 0.000 0.686 197 V HN 0.376 nan 8.190 nan 0.000 0.481 198 A N -1.323 121.439 122.820 -0.097 0.000 2.081 198 A HA 0.465 4.788 4.320 0.005 0.000 0.214 198 A C 1.461 179.117 177.584 0.119 0.000 1.158 198 A CA 1.109 53.193 52.037 0.077 0.000 0.724 198 A CB -0.400 18.676 19.000 0.128 0.000 0.826 198 A HN 1.183 nan 8.150 nan 0.000 0.463 199 G N -1.109 107.712 108.800 0.035 0.000 2.828 199 G HA2 -0.140 3.823 3.960 0.005 0.000 0.463 199 G HA3 -0.140 3.823 3.960 0.005 0.000 0.463 199 G C -1.379 173.558 174.900 0.062 0.000 1.394 199 G CA -0.188 44.938 45.100 0.044 0.000 0.862 199 G HN 0.147 nan 8.290 nan 0.000 0.540 200 P HA 0.151 nan 4.420 nan 0.000 0.217 200 P C 2.086 179.427 177.300 0.069 0.000 1.154 200 P CA 2.415 65.546 63.100 0.052 0.000 0.841 200 P CB -0.029 31.695 31.700 0.039 0.000 0.788 201 A N -0.084 122.782 122.820 0.076 0.000 2.209 201 A HA 0.196 4.519 4.320 0.005 0.000 0.212 201 A C 1.443 179.101 177.584 0.124 0.000 1.158 201 A CA 0.645 52.735 52.037 0.088 0.000 0.742 201 A CB -1.388 17.656 19.000 0.073 0.000 0.790 201 A HN 0.255 nan 8.150 nan 0.000 0.472 202 G N 0.348 109.224 108.800 0.126 0.000 2.364 202 G HA2 0.411 4.374 3.960 0.005 0.000 0.267 202 G HA3 0.411 4.374 3.960 0.005 0.000 0.267 202 G C -0.251 174.763 174.900 0.191 0.000 1.233 202 G CA -0.463 44.736 45.100 0.166 0.000 0.885 202 G HN 0.396 nan 8.290 nan 0.000 0.490 203 K N 2.099 122.676 120.400 0.295 0.000 2.258 203 K HA 0.295 4.618 4.320 0.005 0.000 0.284 203 K C 0.024 176.612 176.600 -0.020 0.000 1.051 203 K CA -0.458 55.865 56.287 0.060 0.000 0.923 203 K CB 1.076 33.431 32.500 -0.241 0.000 1.046 203 K HN 0.242 nan 8.250 nan 0.000 0.474 207 D N 4.246 124.652 120.400 0.010 0.000 2.575 207 D HA 0.692 5.335 4.640 0.005 0.000 0.250 207 D C 0.140 176.391 176.300 -0.081 0.000 1.279 207 D CA -0.136 53.854 54.000 -0.017 0.000 0.925 207 D CB 2.383 43.162 40.800 -0.035 0.000 1.261 207 D HN 0.790 nan 8.370 nan 0.000 0.567 208 A N 3.665 126.402 122.820 -0.138 0.000 2.275 208 A HA 0.141 4.465 4.320 0.005 0.000 0.212 208 A C 0.763 178.236 177.584 -0.184 0.000 1.201 208 A CA -0.104 51.757 52.037 -0.292 0.000 0.843 208 A CB -0.705 17.867 19.000 -0.713 0.000 0.873 208 A HN 0.735 nan 8.150 nan 0.000 0.492 209 N N 1.226 119.857 118.700 -0.115 0.000 2.698 209 N HA -0.233 4.510 4.740 0.005 0.000 0.258 209 N C -0.040 175.452 175.510 -0.030 0.000 0.978 209 N CA 0.855 53.868 53.050 -0.061 0.000 0.777 209 N CB -1.061 37.390 38.487 -0.061 0.000 0.907 209 N HN 0.557 nan 8.380 nan 0.000 0.543 210 N N -3.429 115.247 118.700 -0.040 0.000 2.815 210 N HA -0.274 4.469 4.740 0.005 0.000 0.247 210 N C 0.780 176.316 175.510 0.044 0.000 1.030 210 N CA 1.225 54.291 53.050 0.027 0.000 0.881 210 N CB -1.398 37.143 38.487 0.089 0.000 1.134 210 N HN 0.686 nan 8.380 nan 0.000 0.582 211 A N -1.113 121.677 122.820 -0.050 0.000 2.239 211 A HA 0.088 4.411 4.320 0.005 0.000 0.209 211 A C 0.347 177.990 177.584 0.099 0.000 1.171 211 A CA 0.683 52.716 52.037 -0.006 0.000 0.768 211 A CB -0.105 18.891 19.000 -0.007 0.000 0.790 211 A HN 0.300 nan 8.150 nan 0.000 0.478 212 Y N -0.201 120.193 120.300 0.157 0.000 2.618 212 Y HA 0.491 5.044 4.550 0.005 0.000 0.326 212 Y C 0.536 176.529 175.900 0.156 0.000 1.168 212 Y CA -2.141 56.052 58.100 0.155 0.000 1.269 212 Y CB 0.567 39.139 38.460 0.188 0.000 1.388 212 Y HN 0.416 nan 8.280 nan 0.000 0.528 213 N N -0.825 118.016 118.700 0.236 0.000 2.906 213 N HA 0.253 4.996 4.740 0.005 0.000 0.327 213 N C 0.209 175.626 175.510 -0.155 0.000 1.344 213 N CA -0.696 52.326 53.050 -0.047 0.000 0.823 213 N CB 0.106 38.520 38.487 -0.121 0.000 1.351 213 N HN 0.484 nan 8.380 nan 0.000 0.604 214 L N -0.382 120.555 121.223 -0.477 0.000 2.141 214 L HA 0.114 4.458 4.340 0.005 0.000 0.209 214 L C 1.166 177.875 176.870 -0.267 0.000 1.094 214 L CA 1.732 56.331 54.840 -0.401 0.000 0.763 214 L CB -0.910 40.851 42.059 -0.496 0.000 0.908 214 L HN 0.517 nan 8.230 nan 0.000 0.437 215 N N -0.756 117.799 118.700 -0.242 0.000 2.300 215 N HA -0.064 4.679 4.740 0.005 0.000 0.179 215 N C 1.901 177.274 175.510 -0.229 0.000 1.016 215 N CA 0.995 53.905 53.050 -0.232 0.000 0.876 215 N CB -0.129 38.257 38.487 -0.167 0.000 0.979 215 N HN 0.356 nan 8.380 nan 0.000 0.432 216 L N 0.875 121.973 121.223 -0.208 0.000 2.046 216 L HA -0.168 4.175 4.340 0.005 0.000 0.208 216 L C 1.922 178.510 176.870 -0.470 0.000 1.077 216 L CA 1.217 55.872 54.840 -0.308 0.000 0.747 216 L CB -0.648 41.245 42.059 -0.276 0.000 0.896 216 L HN 0.206 nan 8.230 nan 0.000 0.432 217 T N -0.675 113.678 114.554 -0.335 0.000 2.674 217 T HA -0.222 4.131 4.350 0.005 0.000 0.265 217 T C 1.836 176.386 174.700 -0.251 0.000 1.039 217 T CA 1.241 63.215 62.100 -0.210 0.000 1.150 217 T CB -0.161 68.793 68.868 0.143 0.000 0.864 217 T HN 0.284 nan 8.240 nan 0.000 0.427 218 K N 0.903 121.047 120.400 -0.428 0.000 2.063 218 K HA -0.199 4.125 4.320 0.005 0.000 0.208 218 K C 2.485 178.919 176.600 -0.277 0.000 1.048 218 K CA 1.691 57.525 56.287 -0.754 0.000 0.928 218 K CB -0.206 31.648 32.500 -1.076 0.000 0.713 218 K HN 0.552 nan 8.250 nan 0.000 0.442 219 E N 0.996 121.062 120.200 -0.223 0.000 2.110 219 E HA -0.161 4.193 4.350 0.005 0.000 0.193 219 E C 1.854 178.393 176.600 -0.102 0.000 0.988 219 E CA 1.071 57.396 56.400 -0.125 0.000 0.804 219 E CB 0.117 29.727 29.700 -0.150 0.000 0.745 219 E HN 0.011 nan 8.360 nan 0.000 0.458 220 V N 0.889 120.702 119.914 -0.170 0.000 2.379 220 V HA -0.199 3.924 4.120 0.005 0.000 0.245 220 V C 2.404 178.503 176.094 0.007 0.000 1.044 220 V CA 1.432 63.660 62.300 -0.120 0.000 1.036 220 V CB -0.355 31.335 31.823 -0.221 0.000 0.664 220 V HN 0.331 nan 8.190 nan 0.000 0.453 221 L N 0.143 121.410 121.223 0.074 0.000 2.141 221 L HA -0.098 4.245 4.340 0.005 0.000 0.209 221 L C 2.650 179.653 176.870 0.222 0.000 1.094 221 L CA 1.402 56.359 54.840 0.194 0.000 0.763 221 L CB -0.698 41.569 42.059 0.347 0.000 0.908 221 L HN 0.342 nan 8.230 nan 0.000 0.437 222 A N -0.048 122.935 122.820 0.271 0.000 1.969 222 A HA -0.065 4.258 4.320 0.005 0.000 0.218 222 A C 2.344 179.980 177.584 0.086 0.000 1.169 222 A CA 1.460 53.616 52.037 0.200 0.000 0.635 222 A CB -0.529 18.618 19.000 0.244 0.000 0.810 222 A HN 0.369 nan 8.150 nan 0.000 0.445 223 A N -1.174 121.677 122.820 0.052 0.000 2.238 223 A HA 0.433 4.756 4.320 0.005 0.000 0.208 223 A C 1.175 178.767 177.584 0.013 0.000 1.177 223 A CA 0.457 52.501 52.037 0.012 0.000 0.804 223 A CB -0.309 18.676 19.000 -0.025 0.000 0.823 223 A HN 0.414 nan 8.150 nan 0.000 0.482 224 L N -0.982 120.262 121.223 0.035 0.000 3.289 224 L HA 0.183 4.526 4.340 0.005 0.000 0.291 224 L C 1.305 178.196 176.870 0.034 0.000 1.279 224 L CA -0.113 54.745 54.840 0.031 0.000 1.025 224 L CB 0.567 42.650 42.059 0.039 0.000 1.413 224 L HN 0.124 nan 8.230 nan 0.000 0.593 225 S N 0.079 115.796 115.700 0.028 0.000 2.447 225 S HA -0.098 4.375 4.470 0.005 0.000 0.233 225 S C 1.029 175.633 174.600 0.008 0.000 1.006 225 S CA 1.132 59.340 58.200 0.014 0.000 0.957 225 S CB -0.008 63.189 63.200 -0.005 0.000 0.773 225 S HN 0.480 nan 8.310 nan 0.000 0.507 226 D N 0.527 120.932 120.400 0.009 0.000 2.350 226 D HA 0.129 4.772 4.640 0.005 0.000 0.213 226 D C 0.126 176.434 176.300 0.014 0.000 1.031 226 D CA 0.142 54.147 54.000 0.008 0.000 0.861 226 D CB 0.109 40.911 40.800 0.003 0.000 0.926 226 D HN 0.142 nan 8.370 nan 0.000 0.520 227 V N 1.796 121.721 119.914 0.018 0.000 2.546 227 V HA 0.062 4.185 4.120 0.005 0.000 0.284 227 V C 0.740 176.854 176.094 0.034 0.000 1.050 227 V CA -0.760 61.553 62.300 0.022 0.000 0.981 227 V CB 1.315 33.149 31.823 0.018 0.000 0.990 227 V HN -0.009 nan 8.190 nan 0.000 0.474 228 N N 4.156 122.882 118.700 0.042 0.000 3.117 228 N HA -0.005 4.739 4.740 0.005 0.000 0.323 228 N C -0.411 175.140 175.510 0.070 0.000 1.245 228 N CA -0.106 52.980 53.050 0.061 0.000 1.191 228 N CB -0.518 38.011 38.487 0.070 0.000 1.451 228 N HN 0.516 nan 8.380 nan 0.000 0.555 229 L N 2.285 123.544 121.223 0.060 0.000 2.433 229 L HA 0.074 4.417 4.340 0.005 0.000 0.275 229 L C 0.741 177.664 176.870 0.088 0.000 1.128 229 L CA 0.293 55.166 54.840 0.056 0.000 0.875 229 L CB 0.048 42.139 42.059 0.054 0.000 1.171 229 L HN 0.379 nan 8.230 nan 0.000 0.463 230 Y N 5.703 125.955 120.300 -0.080 0.000 2.230 230 Y HA 0.119 4.673 4.550 0.005 0.000 0.294 230 Y C 0.159 176.100 175.900 0.068 0.000 1.120 230 Y CA 0.803 58.868 58.100 -0.057 0.000 1.129 230 Y CB 0.261 38.604 38.460 -0.195 0.000 1.040 230 Y HN 0.610 nan 8.280 nan 0.000 0.519 231 W N 0.539 121.811 121.300 -0.046 0.000 3.040 231 W HA 0.573 5.236 4.660 0.006 0.000 0.344 231 W C -2.485 173.986 176.519 -0.080 0.000 1.201 231 W CA -2.340 54.925 57.345 -0.133 0.000 1.119 231 W CB 0.478 29.841 29.460 -0.163 0.000 1.478 231 W HN -0.085 nan 8.180 nan 0.000 0.586 232 L N 2.322 123.764 121.223 0.364 0.000 2.404 232 L HA 0.533 4.876 4.340 0.005 0.000 0.272 232 L C -0.890 176.056 176.870 0.126 0.000 0.980 232 L CA -0.762 54.215 54.840 0.228 0.000 0.836 232 L CB 1.659 43.799 42.059 0.136 0.000 1.238 232 L HN 0.660 nan 8.230 nan 0.000 0.408 233 E N 4.481 124.768 120.200 0.146 0.000 2.158 233 E HA 0.318 4.671 4.350 0.005 0.000 0.271 233 E C -0.864 175.708 176.600 -0.047 0.000 0.911 233 E CA -0.336 56.061 56.400 -0.005 0.000 0.767 233 E CB 0.802 30.566 29.700 0.106 0.000 1.120 233 E HN 0.701 nan 8.360 nan 0.000 0.405 234 E N 2.541 122.680 120.200 -0.102 0.000 2.246 234 E HA -0.295 4.059 4.350 0.005 0.000 0.173 234 E C 0.353 176.868 176.600 -0.141 0.000 1.532 234 E CA 0.297 56.626 56.400 -0.119 0.000 0.672 234 E CB -1.111 28.535 29.700 -0.090 0.000 1.078 234 E HN 0.666 nan 8.360 nan 0.000 0.338 235 A N 1.190 123.878 122.820 -0.219 0.000 1.969 235 A HA 0.129 4.452 4.320 0.005 0.000 0.218 235 A C 0.639 178.230 177.584 0.011 0.000 1.169 235 A CA 1.625 53.596 52.037 -0.110 0.000 0.635 235 A CB -0.146 18.808 19.000 -0.077 0.000 0.810 235 A HN 0.498 nan 8.150 nan 0.000 0.445 236 F N -5.409 114.576 119.950 0.058 0.000 2.773 236 F HA 0.468 4.998 4.527 0.005 0.000 0.314 236 F C -0.256 175.557 175.800 0.022 0.000 1.160 236 F CA -1.578 56.441 58.000 0.032 0.000 0.920 236 F CB 0.354 39.355 39.000 0.000 0.000 1.323 236 F HN 0.068 nan 8.300 nan 0.000 0.457 237 H N 2.575 121.754 119.070 0.181 0.000 2.972 237 H HA 0.046 4.605 4.556 0.005 0.000 0.343 237 H C -0.187 175.213 175.328 0.119 0.000 1.054 237 H CA 0.537 56.654 56.048 0.115 0.000 1.412 237 H CB 1.049 30.879 29.762 0.114 0.000 1.385 237 H HN 0.786 nan 8.280 nan 0.000 0.600 238 E N 3.639 123.786 120.200 -0.089 0.000 2.417 238 E HA 0.007 4.360 4.350 0.005 0.000 0.261 238 E C -0.704 176.099 176.600 0.338 0.000 1.000 238 E CA -0.125 56.350 56.400 0.124 0.000 0.919 238 E CB 0.724 30.625 29.700 0.335 0.000 0.955 238 E HN 0.511 nan 8.360 nan 0.000 0.455 239 D N 2.726 123.064 120.400 -0.102 0.000 2.763 239 D HA 0.021 4.664 4.640 0.005 0.000 0.235 239 D C 0.447 176.400 176.300 -0.580 0.000 1.334 239 D CA -0.560 53.250 54.000 -0.316 0.000 0.950 239 D CB 1.481 42.209 40.800 -0.120 0.000 1.433 239 D HN 0.631 nan 8.370 nan 0.000 0.580 240 E N 3.062 122.569 120.200 -1.155 0.000 2.058 240 E HA -0.229 4.125 4.350 0.005 0.000 0.194 240 E C 1.594 177.988 176.600 -0.344 0.000 0.997 240 E CA 1.570 57.459 56.400 -0.853 0.000 0.801 240 E CB 0.109 29.021 29.700 -1.313 0.000 0.746 240 E HN 0.512 nan 8.360 nan 0.000 0.450 241 A N 1.214 123.847 122.820 -0.312 0.000 1.883 241 A HA -0.190 4.133 4.320 0.005 0.000 0.217 241 A C 2.268 179.788 177.584 -0.108 0.000 1.186 241 A CA 1.676 53.613 52.037 -0.166 0.000 0.624 241 A CB -0.797 18.114 19.000 -0.149 0.000 0.822 241 A HN 0.350 nan 8.150 nan 0.000 0.444 242 L N -2.417 118.722 121.223 -0.141 0.000 2.093 242 L HA -0.163 4.180 4.340 0.005 0.000 0.208 242 L C 2.547 179.468 176.870 0.085 0.000 1.085 242 L CA 1.152 55.924 54.840 -0.113 0.000 0.755 242 L CB -0.685 41.203 42.059 -0.286 0.000 0.904 242 L HN 0.384 nan 8.230 nan 0.000 0.435 243 Y N 0.292 120.655 120.300 0.105 0.000 2.352 243 Y HA -0.187 4.366 4.550 0.005 0.000 0.292 243 Y C 2.653 178.576 175.900 0.039 0.000 1.136 243 Y CA 0.799 58.953 58.100 0.091 0.000 1.227 243 Y CB -0.437 38.039 38.460 0.028 0.000 0.991 243 Y HN 0.279 nan 8.280 nan 0.000 0.545 244 E N -0.065 120.220 120.200 0.141 0.000 2.150 244 E HA -0.213 4.141 4.350 0.005 0.000 0.193 244 E C 1.829 178.483 176.600 0.090 0.000 0.985 244 E CA 1.093 57.540 56.400 0.079 0.000 0.814 244 E CB -0.045 29.663 29.700 0.014 0.000 0.752 244 E HN 0.379 nan 8.360 nan 0.000 0.466 245 D N 0.371 120.820 120.400 0.082 0.000 2.149 245 D HA -0.145 4.498 4.640 0.005 0.000 0.201 245 D C 2.058 178.452 176.300 0.157 0.000 0.972 245 D CA 0.510 54.559 54.000 0.082 0.000 0.835 245 D CB 0.121 40.929 40.800 0.013 0.000 0.966 245 D HN 0.250 nan 8.370 nan 0.000 0.476 246 L N 0.794 122.136 121.223 0.199 0.000 2.209 246 L HA -0.001 4.343 4.340 0.005 0.000 0.207 246 L C 2.129 179.185 176.870 0.310 0.000 1.094 246 L CA 1.188 56.191 54.840 0.270 0.000 0.790 246 L CB -0.305 41.944 42.059 0.317 0.000 0.932 246 L HN -0.209 nan 8.230 nan 0.000 0.447 247 K N -0.022 120.505 120.400 0.212 0.000 2.025 247 K HA -0.214 4.109 4.320 0.005 0.000 0.207 247 K C 2.001 178.684 176.600 0.138 0.000 1.049 247 K CA 1.695 58.068 56.287 0.144 0.000 0.933 247 K CB -0.338 32.212 32.500 0.083 0.000 0.714 247 K HN 0.514 nan 8.250 nan 0.000 0.438 248 E N -0.187 120.098 120.200 0.141 0.000 2.110 248 E HA -0.207 4.146 4.350 0.005 0.000 0.193 248 E C 1.908 178.595 176.600 0.144 0.000 0.988 248 E CA 0.976 57.444 56.400 0.113 0.000 0.804 248 E CB -0.153 29.608 29.700 0.102 0.000 0.745 248 E HN 0.380 nan 8.360 nan 0.000 0.458 249 W N 1.030 122.345 121.300 0.026 0.000 2.379 249 W HA -0.132 4.531 4.660 0.005 0.000 0.307 249 W C 1.784 178.315 176.519 0.021 0.000 1.200 249 W CA 1.337 58.697 57.345 0.023 0.000 1.297 249 W CB -0.328 29.150 29.460 0.031 0.000 1.140 249 W HN 0.025 nan 8.180 nan 0.000 0.507 250 L N 0.603 121.900 121.223 0.124 0.000 2.131 250 L HA -0.069 4.274 4.340 0.005 0.000 0.210 250 L C 2.676 179.468 176.870 -0.130 0.000 1.092 250 L CA 1.362 56.148 54.840 -0.089 0.000 0.759 250 L CB -1.381 40.745 42.059 0.113 0.000 0.903 250 L HN 0.243 nan 8.230 nan 0.000 0.435 251 G N -1.167 107.602 108.800 -0.053 0.000 2.414 251 G HA2 -0.238 3.725 3.960 0.005 0.000 0.215 251 G HA3 -0.238 3.725 3.960 0.005 0.000 0.215 251 G C 1.430 176.274 174.900 -0.093 0.000 1.188 251 G CA 0.154 45.222 45.100 -0.052 0.000 0.783 251 G HN 0.209 nan 8.290 nan 0.000 0.537 252 Q N 0.628 120.359 119.800 -0.115 0.000 2.047 252 Q HA -0.166 4.177 4.340 0.005 0.000 0.211 252 Q C 2.593 178.486 176.000 -0.179 0.000 1.005 252 Q CA 1.596 57.316 55.803 -0.138 0.000 0.866 252 Q CB -0.431 28.209 28.738 -0.164 0.000 0.938 252 Q HN 0.490 nan 8.270 nan 0.000 0.414 253 R N -0.660 119.665 120.500 -0.291 0.000 2.323 253 R HA 0.135 4.478 4.340 0.005 0.000 0.198 253 R C 1.109 177.296 176.300 -0.189 0.000 0.988 253 R CA 0.518 56.446 56.100 -0.286 0.000 1.041 253 R CB -0.074 29.942 30.300 -0.473 0.000 0.926 253 R HN 0.411 nan 8.270 nan 0.000 0.476 254 G N 2.047 110.759 108.800 -0.147 0.000 2.305 254 G HA2 -0.360 3.603 3.960 0.005 0.000 0.287 254 G HA3 -0.360 3.603 3.960 0.005 0.000 0.287 254 G C -0.244 174.604 174.900 -0.086 0.000 1.036 254 G CA 0.400 45.444 45.100 -0.093 0.000 0.887 254 G HN 0.466 nan 8.290 nan 0.000 0.505 255 Q N -0.378 119.355 119.800 -0.111 0.000 2.340 255 Q HA 0.435 4.778 4.340 0.005 0.000 0.259 255 Q C -0.071 175.906 176.000 -0.037 0.000 0.964 255 Q CA -0.676 55.079 55.803 -0.080 0.000 0.900 255 Q CB 0.324 28.989 28.738 -0.121 0.000 1.228 255 Q HN 0.399 nan 8.270 nan 0.000 0.449 256 N N 3.327 122.017 118.700 -0.017 0.000 3.083 256 N HA 0.213 4.956 4.740 0.005 0.000 0.260 256 N C -1.493 174.008 175.510 -0.015 0.000 1.163 256 N CA -0.228 52.814 53.050 -0.014 0.000 1.060 256 N CB 1.160 39.642 38.487 -0.007 0.000 1.345 256 N HN 0.226 nan 8.380 nan 0.000 0.515 257 V N 1.906 121.818 119.914 -0.003 0.000 2.398 257 V HA 0.361 4.484 4.120 0.005 0.000 0.286 257 V C 0.411 176.482 176.094 -0.038 0.000 1.026 257 V CA -0.948 61.351 62.300 -0.002 0.000 0.868 257 V CB 1.325 33.188 31.823 0.066 0.000 0.982 257 V HN 0.390 nan 8.190 nan 0.000 0.443 258 L N 4.653 125.816 121.223 -0.101 0.000 2.453 258 L HA 0.442 4.786 4.340 0.005 0.000 0.261 258 L C -0.322 176.493 176.870 -0.090 0.000 1.179 258 L CA -0.413 54.358 54.840 -0.117 0.000 0.813 258 L CB 0.645 42.589 42.059 -0.193 0.000 1.110 258 L HN 0.385 nan 8.230 nan 0.000 0.466 259 I N 1.840 122.295 120.570 -0.193 0.000 2.330 259 I HA 0.444 4.617 4.170 0.005 0.000 0.289 259 I C 0.196 176.061 176.117 -0.420 0.000 1.001 259 I CA -0.243 60.870 61.300 -0.312 0.000 1.193 259 I CB 1.094 38.809 38.000 -0.475 0.000 1.345 259 I HN 0.580 nan 8.210 nan 0.000 0.461 260 A N 5.567 128.089 122.820 -0.496 0.000 2.337 260 A HA 0.831 5.154 4.320 0.005 0.000 0.329 260 A C -0.676 176.649 177.584 -0.432 0.000 1.146 260 A CA -0.295 51.355 52.037 -0.646 0.000 0.800 260 A CB 1.787 19.989 19.000 -1.330 0.000 1.220 260 A HN 0.673 nan 8.150 nan 0.000 0.472 261 D N -0.947 119.240 120.400 -0.356 0.000 2.725 261 D HA 0.531 5.174 4.640 0.005 0.000 0.292 261 D C 0.448 176.561 176.300 -0.310 0.000 1.288 261 D CA 0.975 54.822 54.000 -0.254 0.000 0.784 261 D CB 1.481 42.192 40.800 -0.149 0.000 1.308 261 D HN 1.397 nan 8.370 nan 0.000 0.429 262 G N 0.574 109.162 108.800 -0.353 0.000 2.699 262 G HA2 -0.150 3.813 3.960 0.005 0.000 0.198 262 G HA3 -0.150 3.813 3.960 0.005 0.000 0.198 262 G C 0.291 174.864 174.900 -0.545 0.000 1.033 262 G CA 0.575 45.290 45.100 -0.643 0.000 0.728 262 G HN 0.732 nan 8.290 nan 0.000 0.484 263 E N 0.981 121.003 120.200 -0.298 0.000 2.447 263 E HA 0.414 4.767 4.350 0.005 0.000 0.259 263 E C 1.256 177.765 176.600 -0.151 0.000 1.196 263 E CA 0.435 56.698 56.400 -0.228 0.000 0.995 263 E CB 0.301 29.865 29.700 -0.227 0.000 0.974 263 E HN 1.939 nan 8.360 nan 0.000 0.465 264 G N 0.605 109.359 108.800 -0.077 0.000 2.552 264 G HA2 -0.296 3.667 3.960 0.005 0.000 0.265 264 G HA3 -0.296 3.667 3.960 0.005 0.000 0.265 264 G C -0.257 174.727 174.900 0.139 0.000 1.234 264 G CA -0.016 45.119 45.100 0.059 0.000 0.944 264 G HN 0.601 nan 8.290 nan 0.000 0.568 265 L N 1.544 122.857 121.223 0.150 0.000 2.404 265 L HA 0.559 4.902 4.340 0.005 0.000 0.277 265 L C 1.322 178.281 176.870 0.149 0.000 1.184 265 L CA 0.195 55.137 54.840 0.170 0.000 1.013 265 L CB 0.011 42.165 42.059 0.158 0.000 1.318 265 L HN 0.924 nan 8.230 nan 0.000 0.435 266 A N 2.104 124.958 122.820 0.057 0.000 2.445 266 A HA 0.257 4.580 4.320 0.005 0.000 0.242 266 A C 0.710 178.319 177.584 0.042 0.000 1.075 266 A CA -0.239 51.789 52.037 -0.015 0.000 0.777 266 A CB 0.514 19.455 19.000 -0.097 0.000 1.013 266 A HN 0.558 nan 8.150 nan 0.000 0.493 267 S N 2.676 118.405 115.700 0.048 0.000 2.546 267 S HA 0.142 4.615 4.470 0.005 0.000 0.290 267 S C -0.946 173.513 174.600 -0.236 0.000 1.262 267 S CA -0.572 57.608 58.200 -0.034 0.000 1.083 267 S CB 0.271 63.412 63.200 -0.099 0.000 0.859 267 S HN 0.531 nan 8.310 nan 0.000 0.495 268 P HA -0.073 nan 4.420 nan 0.000 0.231 268 P C 0.226 177.145 177.300 -0.635 0.000 1.158 268 P CA 1.010 63.863 63.100 -0.411 0.000 0.763 268 P CB -0.070 31.366 31.700 -0.439 0.000 0.805 269 H N -1.446 117.309 119.070 -0.524 0.000 2.542 269 H HA 0.169 4.728 4.556 0.005 0.000 0.283 269 H C 1.651 176.299 175.328 -1.133 0.000 1.059 269 H CA -0.527 55.055 56.048 -0.777 0.000 1.162 269 H CB 0.094 29.386 29.762 -0.783 0.000 1.539 269 H HN 0.026 nan 8.280 nan 0.000 0.543 270 L N 0.909 121.726 121.223 -0.676 0.000 2.042 270 L HA -0.171 4.173 4.340 0.005 0.000 0.210 270 L C 1.815 178.627 176.870 -0.096 0.000 1.076 270 L CA 1.360 55.995 54.840 -0.342 0.000 0.749 270 L CB -0.509 41.470 42.059 -0.133 0.000 0.893 270 L HN 0.114 nan 8.230 nan 0.000 0.432 271 I N -0.234 120.280 120.570 -0.093 0.000 2.142 271 I HA -0.282 3.891 4.170 0.005 0.000 0.240 271 I C 2.548 178.642 176.117 -0.039 0.000 1.078 271 I CA 1.605 62.872 61.300 -0.055 0.000 1.343 271 I CB -1.297 36.635 38.000 -0.113 0.000 1.046 271 I HN 0.495 nan 8.210 nan 0.000 0.405 272 E N 0.130 120.302 120.200 -0.047 0.000 2.097 272 E HA -0.264 4.089 4.350 0.005 0.000 0.196 272 E C 2.232 178.960 176.600 0.213 0.000 1.000 272 E CA 1.628 58.055 56.400 0.045 0.000 0.804 272 E CB -0.150 29.577 29.700 0.045 0.000 0.740 272 E HN 0.412 nan 8.360 nan 0.000 0.454 273 W N 0.260 121.597 121.300 0.061 0.000 2.374 273 W HA -0.014 4.649 4.660 0.005 0.000 0.288 273 W C 2.407 178.948 176.519 0.037 0.000 1.218 273 W CA 0.948 58.334 57.345 0.068 0.000 1.245 273 W CB -1.106 28.421 29.460 0.111 0.000 1.126 273 W HN 0.248 nan 8.180 nan 0.000 0.545 274 A N 0.079 123.032 122.820 0.222 0.000 1.968 274 A HA -0.143 4.180 4.320 0.005 0.000 0.217 274 A C 2.054 179.683 177.584 0.076 0.000 1.169 274 A CA 2.373 54.471 52.037 0.102 0.000 0.638 274 A CB -1.176 17.851 19.000 0.045 0.000 0.812 274 A HN 0.280 nan 8.150 nan 0.000 0.446 275 T N -2.988 111.606 114.554 0.067 0.000 3.023 275 T HA 0.006 4.360 4.350 0.005 0.000 0.266 275 T C 1.672 176.446 174.700 0.123 0.000 1.093 275 T CA 0.847 63.000 62.100 0.088 0.000 1.129 275 T CB -0.281 68.619 68.868 0.053 0.000 0.899 275 T HN 0.444 nan 8.240 nan 0.000 0.491 276 R N 0.705 121.283 120.500 0.129 0.000 2.310 276 R HA 0.282 4.625 4.340 0.005 0.000 0.202 276 R C 1.497 177.850 176.300 0.088 0.000 0.933 276 R CA 0.469 56.636 56.100 0.112 0.000 1.054 276 R CB 0.005 30.380 30.300 0.125 0.000 0.985 276 R HN 0.617 nan 8.270 nan 0.000 0.489 277 G N 1.306 110.156 108.800 0.085 0.000 2.140 277 G HA2 -0.254 3.710 3.960 0.005 0.000 0.211 277 G HA3 -0.254 3.710 3.960 0.005 0.000 0.211 277 G C 0.580 175.502 174.900 0.036 0.000 1.013 277 G CA -0.042 45.091 45.100 0.054 0.000 0.705 277 G HN 0.250 nan 8.290 nan 0.000 0.508 278 R N -1.094 119.437 120.500 0.050 0.000 2.254 278 R HA 0.487 4.830 4.340 0.005 0.000 0.193 278 R C 0.757 176.990 176.300 -0.111 0.000 0.929 278 R CA 0.861 56.978 56.100 0.028 0.000 1.038 278 R CB 0.791 31.149 30.300 0.098 0.000 1.009 278 R HN 0.432 nan 8.270 nan 0.000 0.512 279 V N 0.972 120.833 119.914 -0.088 0.000 2.638 279 V HA 0.220 4.344 4.120 0.005 0.000 0.306 279 V C -0.435 175.586 176.094 -0.122 0.000 1.052 279 V CA -0.711 61.467 62.300 -0.202 0.000 0.885 279 V CB 2.289 34.029 31.823 -0.139 0.000 0.999 279 V HN 0.074 nan 8.190 nan 0.000 0.424 280 D N 2.058 122.359 120.400 -0.166 0.000 2.380 280 D HA 0.134 4.777 4.640 0.005 0.000 0.212 280 D C 0.193 176.428 176.300 -0.108 0.000 1.021 280 D CA 0.888 54.822 54.000 -0.109 0.000 0.884 280 D CB 1.519 42.251 40.800 -0.115 0.000 1.001 280 D HN 0.317 nan 8.370 nan 0.000 0.506 281 V N 2.576 122.374 119.914 -0.194 0.000 2.577 281 V HA 0.243 4.366 4.120 0.005 0.000 0.303 281 V C -0.607 175.360 176.094 -0.211 0.000 1.042 281 V CA -0.785 61.377 62.300 -0.229 0.000 0.872 281 V CB 2.861 34.402 31.823 -0.470 0.000 0.998 281 V HN -0.018 nan 8.190 nan 0.000 0.423 282 L N 4.631 125.830 121.223 -0.041 0.000 2.309 282 L HA 0.579 4.922 4.340 0.005 0.000 0.282 282 L C 0.337 177.313 176.870 0.175 0.000 1.036 282 L CA 0.139 55.018 54.840 0.065 0.000 0.806 282 L CB 1.565 43.783 42.059 0.265 0.000 1.220 282 L HN 0.765 nan 8.230 nan 0.000 0.429 283 Q N 2.970 122.758 119.800 -0.020 0.000 2.144 283 Q HA 0.224 4.568 4.340 0.005 0.000 0.305 283 Q C -1.132 174.936 176.000 0.114 0.000 0.876 283 Q CA -0.267 55.590 55.803 0.090 0.000 1.130 283 Q CB 0.687 29.390 28.738 -0.057 0.000 1.267 283 Q HN 0.450 nan 8.270 nan 0.000 0.433 284 Y N 0.928 121.392 120.300 0.273 0.000 2.480 284 Y HA -0.006 4.548 4.550 0.006 0.000 0.338 284 Y C 0.870 177.035 175.900 0.443 0.000 1.220 284 Y CA -0.378 57.772 58.100 0.083 0.000 1.430 284 Y CB 0.364 38.590 38.460 -0.389 0.000 1.311 284 Y HN 0.170 nan 8.280 nan 0.000 0.575 285 D N 1.666 122.311 120.400 0.408 0.000 2.443 285 D HA -0.046 4.597 4.640 0.005 0.000 0.239 285 D C 0.824 177.502 176.300 0.630 0.000 1.136 285 D CA 0.029 54.336 54.000 0.512 0.000 0.879 285 D CB 0.711 41.752 40.800 0.403 0.000 1.195 285 D HN 0.524 nan 8.370 nan 0.000 0.443 286 I N 4.231 125.152 120.570 0.584 0.000 2.493 286 I HA -0.159 4.015 4.170 0.005 0.000 0.254 286 I C 1.309 177.773 176.117 0.578 0.000 1.160 286 I CA 1.127 62.766 61.300 0.565 0.000 1.445 286 I CB 0.052 38.281 38.000 0.381 0.000 1.086 286 I HN 0.531 nan 8.210 nan 0.000 0.433 287 I N -1.683 119.174 120.570 0.479 0.000 2.385 287 I HA -0.054 4.119 4.170 0.005 0.000 0.244 287 I C 0.518 176.908 176.117 0.454 0.000 1.089 287 I CA 0.600 62.175 61.300 0.458 0.000 1.410 287 I CB -1.159 37.030 38.000 0.315 0.000 1.117 287 I HN 0.319 nan 8.210 nan 0.000 0.429 288 W N 5.052 126.471 121.300 0.198 0.000 2.543 288 W HA 0.448 5.111 4.660 0.005 0.000 0.318 288 W C -2.218 174.347 176.519 0.077 0.000 1.002 288 W CA -1.810 55.598 57.345 0.105 0.000 1.302 288 W CB 1.266 30.762 29.460 0.060 0.000 1.299 288 W HN -0.226 nan 8.180 nan 0.000 0.424 289 P HA 0.146 nan 4.420 nan 0.000 0.225 289 P C 0.727 178.001 177.300 -0.043 0.000 1.156 289 P CA 1.821 64.602 63.100 -0.532 0.000 0.787 289 P CB 0.670 31.735 31.700 -1.057 0.000 0.802 290 G N -0.306 108.606 108.800 0.187 0.000 2.526 290 G HA2 -0.263 3.700 3.960 0.005 0.000 0.250 290 G HA3 -0.263 3.700 3.960 0.005 0.000 0.250 290 G C -0.006 175.210 174.900 0.527 0.000 1.289 290 G CA -0.242 45.112 45.100 0.423 0.000 0.947 290 G HN 0.110 nan 8.290 nan 0.000 0.517 291 F N 0.760 120.900 119.950 0.316 0.000 2.051 291 F HA -0.005 4.525 4.527 0.005 0.000 0.296 291 F C 3.148 179.124 175.800 0.292 0.000 1.122 291 F CA 3.143 61.335 58.000 0.319 0.000 1.201 291 F CB -0.377 38.669 39.000 0.076 0.000 0.978 291 F HN 0.521 nan 8.300 nan 0.000 0.472 292 T N -1.741 113.052 114.554 0.397 0.000 2.788 292 T HA -0.264 4.089 4.350 0.005 0.000 0.268 292 T C 1.667 176.477 174.700 0.183 0.000 1.044 292 T CA 1.831 64.099 62.100 0.279 0.000 1.139 292 T CB -0.655 68.343 68.868 0.218 0.000 0.867 292 T HN 0.472 nan 8.240 nan 0.000 0.454 293 H N -0.675 118.438 119.070 0.073 0.000 2.321 293 H HA 0.005 4.564 4.556 0.005 0.000 0.300 293 H C 0.886 176.174 175.328 -0.066 0.000 1.087 293 H CA 1.078 57.092 56.048 -0.057 0.000 1.319 293 H CB -0.074 29.585 29.762 -0.172 0.000 1.379 293 H HN 0.415 nan 8.280 nan 0.000 0.501 297 L N 1.438 122.542 121.223 -0.197 0.000 2.072 297 L HA 0.192 4.536 4.340 0.005 0.000 0.205 297 L C 1.993 178.867 176.870 0.007 0.000 1.079 297 L CA 2.728 57.435 54.840 -0.222 0.000 0.752 297 L CB -0.682 41.094 42.059 -0.472 0.000 0.906 297 L HN 0.192 nan 8.230 nan 0.000 0.436 298 G N -0.811 108.101 108.800 0.187 0.000 2.469 298 G HA2 -0.311 3.653 3.960 0.005 0.000 0.219 298 G HA3 -0.311 3.653 3.960 0.005 0.000 0.219 298 G C 1.452 176.446 174.900 0.156 0.000 1.150 298 G CA 1.004 46.261 45.100 0.261 0.000 0.763 298 G HN 0.541 nan 8.290 nan 0.000 0.561 299 E N -0.149 120.118 120.200 0.111 0.000 2.023 299 E HA -0.125 4.228 4.350 0.005 0.000 0.196 299 E C 2.547 179.208 176.600 0.101 0.000 1.003 299 E CA 0.864 57.321 56.400 0.095 0.000 0.809 299 E CB -0.114 29.628 29.700 0.071 0.000 0.755 299 E HN 0.182 nan 8.360 nan 0.000 0.449 300 K N 0.799 121.248 120.400 0.081 0.000 2.044 300 K HA -0.178 4.145 4.320 0.005 0.000 0.210 300 K C 2.207 178.933 176.600 0.210 0.000 1.049 300 K CA 1.041 57.405 56.287 0.128 0.000 0.927 300 K CB -0.383 32.130 32.500 0.021 0.000 0.713 300 K HN 0.191 nan 8.250 nan 0.000 0.443 301 L N 0.879 122.171 121.223 0.115 0.000 2.079 301 L HA -0.240 4.104 4.340 0.005 0.000 0.210 301 L C 1.960 178.930 176.870 0.167 0.000 1.081 301 L CA 1.336 56.251 54.840 0.124 0.000 0.752 301 L CB -0.474 41.666 42.059 0.135 0.000 0.896 301 L HN 0.203 nan 8.230 nan 0.000 0.433 302 D N -0.008 120.480 120.400 0.147 0.000 2.137 302 D HA -0.081 4.563 4.640 0.005 0.000 0.202 302 D C 2.263 178.622 176.300 0.098 0.000 0.970 302 D CA 1.282 55.348 54.000 0.111 0.000 0.837 302 D CB -0.010 40.843 40.800 0.089 0.000 0.981 302 D HN 0.237 nan 8.370 nan 0.000 0.475 303 A N 0.986 123.868 122.820 0.103 0.000 1.927 303 A HA -0.249 4.074 4.320 0.005 0.000 0.220 303 A C 1.564 179.106 177.584 -0.071 0.000 1.185 303 A CA 1.775 53.821 52.037 0.014 0.000 0.639 303 A CB -1.054 17.949 19.000 0.004 0.000 0.820 303 A HN 0.324 nan 8.150 nan 0.000 0.451 304 H N -1.337 117.751 119.070 0.031 0.000 2.539 304 H HA 0.375 4.934 4.556 0.005 0.000 0.267 304 H C 1.551 176.897 175.328 0.031 0.000 0.982 304 H CA 0.355 56.421 56.048 0.030 0.000 1.146 304 H CB -0.203 29.579 29.762 0.032 0.000 1.382 304 H HN 0.630 nan 8.280 nan 0.000 0.577 305 G N 0.744 109.615 108.800 0.117 0.000 2.258 305 G HA2 -0.317 3.646 3.960 0.005 0.000 0.274 305 G HA3 -0.317 3.646 3.960 0.005 0.000 0.274 305 G C 0.048 174.999 174.900 0.086 0.000 1.021 305 G CA 0.332 45.481 45.100 0.082 0.000 0.798 305 G HN 0.322 nan 8.290 nan 0.000 0.507 306 L N -1.300 119.988 121.223 0.109 0.000 2.416 306 L HA 0.726 5.069 4.340 0.005 0.000 0.262 306 L C 1.039 177.957 176.870 0.079 0.000 1.093 306 L CA -1.112 53.776 54.840 0.081 0.000 0.801 306 L CB 0.879 42.983 42.059 0.075 0.000 1.191 306 L HN 0.133 nan 8.230 nan 0.000 0.459 307 R N -0.068 120.468 120.500 0.059 0.000 2.540 307 R HA 0.470 4.814 4.340 0.005 0.000 0.287 307 R C -1.005 175.341 176.300 0.077 0.000 0.980 307 R CA -0.403 55.733 56.100 0.060 0.000 0.966 307 R CB 1.578 31.908 30.300 0.049 0.000 1.106 307 R HN 0.417 nan 8.270 nan 0.000 0.480 308 S N 1.114 116.845 115.700 0.052 0.000 2.498 308 S HA 0.599 5.073 4.470 0.005 0.000 0.324 308 S C -0.932 173.495 174.600 -0.289 0.000 1.071 308 S CA -0.723 57.494 58.200 0.028 0.000 1.113 308 S CB 1.618 64.849 63.200 0.052 0.000 0.976 308 S HN 0.671 nan 8.310 nan 0.000 0.462 309 A N 5.222 127.934 122.820 -0.180 0.000 2.586 309 A HA 0.613 4.936 4.320 0.005 0.000 0.320 309 A C -2.906 174.618 177.584 -0.099 0.000 1.281 309 A CA -1.779 50.122 52.037 -0.228 0.000 0.775 309 A CB 0.407 19.373 19.000 -0.057 0.000 1.122 309 A HN 0.447 nan 8.150 nan 0.000 0.470 310 P HA 0.005 nan 4.420 nan 0.000 0.271 310 P C -0.111 177.306 177.300 0.195 0.000 1.233 310 P CA 0.344 63.422 63.100 -0.037 0.000 0.764 310 P CB 0.235 31.656 31.700 -0.465 0.000 0.825 311 H N 3.748 122.971 119.070 0.254 0.000 2.972 311 H HA 0.038 4.597 4.556 0.006 0.000 0.343 311 H C -0.836 174.628 175.328 0.228 0.000 1.054 311 H CA 0.727 56.913 56.048 0.230 0.000 1.412 311 H CB 0.307 30.200 29.762 0.218 0.000 1.385 311 H HN 0.477 nan 8.280 nan 0.000 0.600 312 C N 6.723 125.853 119.300 -0.283 0.000 2.947 312 C HA 0.479 4.943 4.460 0.005 0.000 0.401 312 C C -2.210 172.695 174.990 -0.142 0.000 1.019 312 C CA -0.509 58.464 59.018 -0.076 0.000 1.230 312 C CB -0.698 27.040 27.740 -0.004 0.000 1.644 312 C HN 0.826 nan 8.230 nan 0.000 0.523 313 Y N 4.134 124.361 120.300 -0.122 0.000 2.393 313 Y HA 0.562 5.115 4.550 0.005 0.000 0.320 313 Y C 0.415 176.374 175.900 0.098 0.000 1.241 313 Y CA 0.833 58.911 58.100 -0.037 0.000 1.122 313 Y CB 1.478 39.916 38.460 -0.037 0.000 1.322 313 Y HN 1.473 nan 8.280 nan 0.000 0.441 314 G N 3.773 112.361 108.800 -0.354 0.000 2.284 314 G HA2 -0.246 3.717 3.960 0.005 0.000 0.216 314 G HA3 -0.246 3.717 3.960 0.005 0.000 0.216 314 G C -0.463 174.373 174.900 -0.107 0.000 1.009 314 G CA 0.096 45.105 45.100 -0.152 0.000 0.625 314 G HN 0.792 nan 8.290 nan 0.000 0.501 315 N N 0.619 119.275 118.700 -0.073 0.000 2.576 315 N HA 0.651 5.395 4.740 0.005 0.000 0.269 315 N C 1.199 176.683 175.510 -0.042 0.000 1.058 315 N CA 0.714 53.745 53.050 -0.030 0.000 0.860 315 N CB 1.208 39.717 38.487 0.035 0.000 1.249 315 N HN 0.556 nan 8.380 nan 0.000 0.525 316 A N 3.354 126.140 122.820 -0.056 0.000 1.917 316 A HA -0.239 4.084 4.320 0.005 0.000 0.219 316 A C 1.726 179.363 177.584 0.087 0.000 1.182 316 A CA 1.402 53.414 52.037 -0.041 0.000 0.633 316 A CB -1.012 17.990 19.000 0.002 0.000 0.819 316 A HN 0.790 nan 8.150 nan 0.000 0.448 317 Y N 0.865 121.173 120.300 0.014 0.000 2.228 317 Y HA -0.192 4.361 4.550 0.005 0.000 0.285 317 Y C 2.369 178.250 175.900 -0.033 0.000 1.178 317 Y CA 1.537 59.652 58.100 0.024 0.000 1.202 317 Y CB -0.585 37.806 38.460 -0.116 0.000 0.974 317 Y HN 0.247 nan 8.280 nan 0.000 0.527 318 G N -0.255 108.573 108.800 0.047 0.000 2.448 318 G HA2 -0.200 3.763 3.960 0.005 0.000 0.218 318 G HA3 -0.200 3.763 3.960 0.005 0.000 0.218 318 G C 1.671 176.518 174.900 -0.089 0.000 1.135 318 G CA 0.917 46.017 45.100 -0.000 0.000 0.784 318 G HN 0.501 nan 8.290 nan 0.000 0.543 319 I N -0.266 120.143 120.570 -0.267 0.000 2.151 319 I HA -0.265 3.908 4.170 0.005 0.000 0.243 319 I C 2.419 178.268 176.117 -0.447 0.000 1.080 319 I CA 1.327 62.358 61.300 -0.449 0.000 1.339 319 I CB -0.242 37.252 38.000 -0.843 0.000 1.039 319 I HN 0.204 nan 8.210 nan 0.000 0.409 320 Y N 0.240 120.363 120.300 -0.295 0.000 2.220 320 Y HA -0.064 4.489 4.550 0.005 0.000 0.291 320 Y C 2.578 178.481 175.900 0.004 0.000 1.129 320 Y CA 0.838 58.707 58.100 -0.386 0.000 1.161 320 Y CB -1.016 36.990 38.460 -0.757 0.000 0.997 320 Y HN 0.077 nan 8.280 nan 0.000 0.522 321 A N 0.081 122.890 122.820 -0.018 0.000 1.883 321 A HA -0.234 4.089 4.320 0.005 0.000 0.217 321 A C 2.421 180.296 177.584 0.485 0.000 1.186 321 A CA 2.250 54.410 52.037 0.205 0.000 0.624 321 A CB -1.204 17.792 19.000 -0.007 0.000 0.822 321 A HN 0.418 nan 8.150 nan 0.000 0.444 322 S N -0.298 115.571 115.700 0.282 0.000 2.372 322 S HA -0.164 4.309 4.470 0.005 0.000 0.227 322 S C 2.083 176.799 174.600 0.195 0.000 1.044 322 S CA 1.398 59.763 58.200 0.275 0.000 1.050 322 S CB -0.953 62.379 63.200 0.220 0.000 0.901 322 S HN 0.832 nan 8.310 nan 0.000 0.447 323 G N 0.957 109.858 108.800 0.168 0.000 2.446 323 G HA2 -0.272 3.691 3.960 0.005 0.000 0.217 323 G HA3 -0.272 3.691 3.960 0.005 0.000 0.217 323 G C 1.071 175.966 174.900 -0.009 0.000 1.168 323 G CA 1.251 46.367 45.100 0.025 0.000 0.771 323 G HN 0.548 nan 8.290 nan 0.000 0.551 324 H N -0.590 118.640 119.070 0.268 0.000 2.387 324 H HA -0.002 4.557 4.556 0.005 0.000 0.299 324 H C 2.327 177.840 175.328 0.307 0.000 1.099 324 H CA 1.283 57.574 56.048 0.404 0.000 1.315 324 H CB -0.175 29.993 29.762 0.677 0.000 1.380 324 H HN 0.297 nan 8.280 nan 0.000 0.513 325 L N 0.665 122.093 121.223 0.341 0.000 2.131 325 L HA -0.177 4.166 4.340 0.005 0.000 0.210 325 L C 2.269 179.024 176.870 -0.192 0.000 1.092 325 L CA 1.619 56.458 54.840 -0.003 0.000 0.759 325 L CB -0.585 41.410 42.059 -0.106 0.000 0.903 325 L HN 0.329 nan 8.230 nan 0.000 0.435 326 S N -0.906 114.425 115.700 -0.613 0.000 2.465 326 S HA -0.138 4.335 4.470 0.005 0.000 0.241 326 S C 1.951 176.452 174.600 -0.164 0.000 1.000 326 S CA 0.789 58.523 58.200 -0.776 0.000 0.964 326 S CB -0.768 61.691 63.200 -1.236 0.000 0.763 326 S HN 0.487 nan 8.310 nan 0.000 0.512 327 A N 0.634 123.435 122.820 -0.032 0.000 2.123 327 A HA 0.663 4.986 4.320 0.005 0.000 0.214 327 A C 2.084 179.776 177.584 0.180 0.000 1.152 327 A CA 0.804 52.908 52.037 0.110 0.000 0.728 327 A CB -0.582 18.487 19.000 0.116 0.000 0.814 327 A HN 0.873 nan 8.150 nan 0.000 0.464 328 A N -1.086 121.842 122.820 0.180 0.000 2.431 328 A HA 0.552 4.876 4.320 0.005 0.000 0.239 328 A C 0.060 177.778 177.584 0.223 0.000 1.230 328 A CA 0.194 52.343 52.037 0.188 0.000 0.928 328 A CB 0.416 19.487 19.000 0.118 0.000 1.006 328 A HN 0.345 nan 8.150 nan 0.000 0.520 329 V N -0.009 120.035 119.914 0.217 0.000 2.668 329 V HA 0.282 4.406 4.120 0.005 0.000 0.304 329 V C 0.964 177.015 176.094 -0.073 0.000 1.071 329 V CA -0.594 61.787 62.300 0.134 0.000 0.894 329 V CB 1.575 33.507 31.823 0.181 0.000 1.008 329 V HN 0.573 nan 8.190 nan 0.000 0.425 330 R N 3.398 123.783 120.500 -0.192 0.000 2.073 330 R HA 0.003 4.346 4.340 0.005 0.000 0.229 330 R C 0.770 176.971 176.300 -0.165 0.000 1.120 330 R CA 1.525 57.363 56.100 -0.437 0.000 0.967 330 R CB 0.192 30.328 30.300 -0.274 0.000 0.862 330 R HN 0.712 nan 8.270 nan 0.000 0.436 331 N N 0.831 119.516 118.700 -0.024 0.000 2.410 331 N HA -0.014 4.729 4.740 0.005 0.000 0.231 331 N C -0.818 174.738 175.510 0.075 0.000 1.172 331 N CA -0.049 53.019 53.050 0.030 0.000 0.849 331 N CB -0.270 38.247 38.487 0.049 0.000 1.116 331 N HN 0.139 nan 8.380 nan 0.000 0.485 332 F N 1.568 121.472 119.950 -0.076 0.000 2.572 332 F HA -0.036 4.494 4.527 0.005 0.000 0.370 332 F C 1.476 177.241 175.800 -0.058 0.000 1.103 332 F CA 0.400 58.356 58.000 -0.073 0.000 1.286 332 F CB 1.008 39.943 39.000 -0.108 0.000 1.105 332 F HN 0.035 nan 8.300 nan 0.000 0.583 333 E N 4.469 124.416 120.200 -0.421 0.000 2.075 333 E HA 0.117 4.470 4.350 0.005 0.000 0.193 333 E C -0.548 175.847 176.600 -0.340 0.000 0.950 333 E CA 0.794 57.108 56.400 -0.144 0.000 0.859 333 E CB 0.125 29.996 29.700 0.284 0.000 0.846 333 E HN 0.473 nan 8.360 nan 0.000 0.467 334 F N -0.667 119.136 119.950 -0.245 0.000 2.645 334 F HA 0.291 4.822 4.527 0.006 0.000 0.310 334 F C -0.552 175.273 175.800 0.041 0.000 1.102 334 F CA -0.951 57.078 58.000 0.049 0.000 0.952 334 F CB 1.763 40.931 39.000 0.281 0.000 1.326 334 F HN -0.346 nan 8.300 nan 0.000 0.456 335 V N 1.476 121.603 119.914 0.355 0.000 2.364 335 V HA 0.158 4.281 4.120 0.005 0.000 0.272 335 V C -0.022 175.979 176.094 -0.155 0.000 1.036 335 V CA -0.666 61.738 62.300 0.173 0.000 0.880 335 V CB 1.164 33.077 31.823 0.150 0.000 0.991 335 V HN 0.697 nan 8.190 nan 0.000 0.460 336 E N 4.908 124.918 120.200 -0.316 0.000 1.939 336 E HA -0.001 4.352 4.350 0.005 0.000 0.259 336 E C -0.876 175.489 176.600 -0.391 0.000 1.259 336 E CA -0.163 55.802 56.400 -0.726 0.000 0.971 336 E CB 0.051 29.555 29.700 -0.328 0.000 1.055 336 E HN 0.640 nan 8.360 nan 0.000 0.420 337 Y N 3.625 123.624 120.300 -0.502 0.000 2.316 337 Y HA 0.235 4.788 4.550 0.005 0.000 0.331 337 Y C -0.476 175.323 175.900 -0.169 0.000 1.083 337 Y CA -0.329 57.597 58.100 -0.291 0.000 1.206 337 Y CB 1.044 39.363 38.460 -0.234 0.000 1.195 337 Y HN 0.436 nan 8.280 nan 0.000 0.497 338 D N 4.273 124.255 120.400 -0.696 0.000 2.629 338 D HA 0.112 4.755 4.640 0.005 0.000 0.250 338 D C -1.700 174.143 176.300 -0.762 0.000 1.126 338 D CA -0.574 53.153 54.000 -0.454 0.000 0.852 338 D CB 1.166 41.793 40.800 -0.288 0.000 1.335 338 D HN 0.523 nan 8.370 nan 0.000 0.518 339 D N 4.068 124.245 120.400 -0.372 0.000 2.393 339 D HA 0.270 4.913 4.640 0.005 0.000 0.232 339 D C -0.532 175.684 176.300 -0.139 0.000 1.192 339 D CA -0.060 53.814 54.000 -0.210 0.000 0.882 339 D CB 0.038 40.919 40.800 0.135 0.000 1.038 339 D HN 0.409 nan 8.370 nan 0.000 0.499 340 I N 1.817 122.289 120.570 -0.163 0.000 2.647 340 I HA 0.206 4.379 4.170 0.005 0.000 0.295 340 I C 0.001 176.087 176.117 -0.051 0.000 1.078 340 I CA -0.738 60.495 61.300 -0.110 0.000 1.048 340 I CB 2.590 40.497 38.000 -0.155 0.000 1.239 340 I HN 0.023 nan 8.210 nan 0.000 0.421 341 T N 6.048 120.577 114.554 -0.043 0.000 2.788 341 T HA 0.552 4.905 4.350 0.005 0.000 0.296 341 T C -0.391 174.280 174.700 -0.049 0.000 1.009 341 T CA -0.251 61.827 62.100 -0.037 0.000 0.949 341 T CB 0.454 69.307 68.868 -0.025 0.000 0.946 341 T HN 0.134 nan 8.240 nan 0.000 0.453 342 I N 3.674 124.205 120.570 -0.065 0.000 2.331 342 I HA 0.207 4.381 4.170 0.005 0.000 0.292 342 I C 0.712 176.786 176.117 -0.071 0.000 0.998 342 I CA -0.588 60.673 61.300 -0.065 0.000 1.267 342 I CB 1.015 38.976 38.000 -0.065 0.000 1.386 342 I HN 0.436 nan 8.210 nan 0.000 0.476 343 E N 4.994 125.165 120.200 -0.048 0.000 2.415 343 E HA 0.389 4.743 4.350 0.005 0.000 0.263 343 E C 0.654 177.228 176.600 -0.043 0.000 0.995 343 E CA 0.569 56.944 56.400 -0.042 0.000 0.915 343 E CB 0.459 30.146 29.700 -0.021 0.000 0.951 343 E HN 0.861 nan 8.360 nan 0.000 0.449 347 V N 1.450 121.218 119.914 -0.244 0.000 3.276 347 V HA 0.217 4.340 4.120 0.005 0.000 0.319 347 V C 1.587 177.719 176.094 0.064 0.000 1.427 347 V CA 0.847 63.033 62.300 -0.191 0.000 1.102 347 V CB 0.082 31.576 31.823 -0.547 0.000 1.020 347 V HN 0.435 nan 8.190 nan 0.000 0.456 348 S N 1.258 116.964 115.700 0.011 0.000 2.440 348 S HA -0.086 4.387 4.470 0.005 0.000 0.238 348 S C 1.968 176.593 174.600 0.042 0.000 1.010 348 S CA 1.583 59.803 58.200 0.034 0.000 0.972 348 S CB -0.936 62.260 63.200 -0.008 0.000 0.774 348 S HN 0.902 nan 8.310 nan 0.000 0.501 349 G N -0.003 108.815 108.800 0.030 0.000 2.470 349 G HA2 -0.033 3.931 3.960 0.005 0.000 0.220 349 G HA3 -0.033 3.931 3.960 0.005 0.000 0.220 349 G C 0.162 175.008 174.900 -0.090 0.000 1.121 349 G CA 0.291 45.367 45.100 -0.041 0.000 0.766 349 G HN 0.561 nan 8.290 nan 0.000 0.553 350 Y N -0.114 120.219 120.300 0.055 0.000 2.299 350 Y HA 0.626 5.179 4.550 0.005 0.000 0.326 350 Y C 0.845 176.788 175.900 0.073 0.000 1.164 350 Y CA -0.488 57.680 58.100 0.114 0.000 1.234 350 Y CB 1.141 39.746 38.460 0.242 0.000 1.219 350 Y HN -0.117 nan 8.280 nan 0.000 0.497 351 R N 2.502 123.124 120.500 0.203 0.000 2.725 351 R HA 0.555 4.898 4.340 0.005 0.000 0.277 351 R C -1.654 174.716 176.300 0.117 0.000 0.987 351 R CA -0.956 55.195 56.100 0.084 0.000 0.901 351 R CB 2.051 32.300 30.300 -0.086 0.000 1.207 351 R HN 0.500 nan 8.270 nan 0.000 0.463 352 I N 2.127 122.699 120.570 0.002 0.000 2.355 352 I HA 0.361 4.535 4.170 0.005 0.000 0.288 352 I C -0.280 175.815 176.117 -0.036 0.000 0.999 352 I CA -0.080 61.177 61.300 -0.072 0.000 1.163 352 I CB 1.450 39.291 38.000 -0.266 0.000 1.316 352 I HN 0.677 nan 8.210 nan 0.000 0.454 353 E N 5.930 126.152 120.200 0.037 0.000 2.335 353 E HA 0.287 4.640 4.350 0.005 0.000 0.280 353 E C -0.520 176.069 176.600 -0.018 0.000 0.918 353 E CA -0.477 55.932 56.400 0.015 0.000 0.765 353 E CB 1.313 31.065 29.700 0.087 0.000 1.218 353 E HN 0.524 nan 8.360 nan 0.000 0.425 354 N N 1.920 120.561 118.700 -0.098 0.000 2.747 354 N HA -0.201 4.542 4.740 0.005 0.000 0.249 354 N C 0.250 175.671 175.510 -0.148 0.000 1.107 354 N CA 1.428 54.406 53.050 -0.120 0.000 0.707 354 N CB -1.243 37.213 38.487 -0.052 0.000 1.054 354 N HN 0.948 nan 8.380 nan 0.000 0.555 355 G N -0.233 108.443 108.800 -0.206 0.000 2.272 355 G HA2 -0.270 3.693 3.960 0.005 0.000 0.280 355 G HA3 -0.270 3.693 3.960 0.005 0.000 0.280 355 G C -0.308 174.597 174.900 0.008 0.000 1.067 355 G CA 0.891 45.884 45.100 -0.180 0.000 0.902 355 G HN 0.636 nan 8.290 nan 0.000 0.500 356 E N -1.413 118.746 120.200 -0.067 0.000 2.352 356 E HA 0.579 4.932 4.350 0.005 0.000 0.280 356 E C -0.865 175.662 176.600 -0.121 0.000 0.930 356 E CA -0.981 55.361 56.400 -0.098 0.000 0.765 356 E CB 1.876 31.480 29.700 -0.160 0.000 1.219 356 E HN 0.372 nan 8.360 nan 0.000 0.434 357 I N 2.827 123.321 120.570 -0.127 0.000 2.359 357 I HA 0.243 4.416 4.170 0.005 0.000 0.294 357 I C -0.965 175.086 176.117 -0.110 0.000 0.987 357 I CA -0.223 61.044 61.300 -0.055 0.000 1.225 357 I CB 0.662 38.662 38.000 -0.001 0.000 1.366 357 I HN 0.520 nan 8.210 nan 0.000 0.466 358 H N 6.808 125.871 119.070 -0.012 0.000 2.594 358 H HA 0.350 4.909 4.556 0.005 0.000 0.304 358 H C -0.803 174.470 175.328 -0.090 0.000 1.068 358 H CA -0.661 55.351 56.048 -0.061 0.000 1.308 358 H CB 1.256 30.978 29.762 -0.067 0.000 1.409 358 H HN 0.312 nan 8.280 nan 0.000 0.460 359 V N 7.014 126.862 119.914 -0.110 0.000 2.406 359 V HA 0.127 4.250 4.120 0.005 0.000 0.272 359 V C -1.715 174.230 176.094 -0.248 0.000 1.043 359 V CA -1.597 60.536 62.300 -0.278 0.000 0.915 359 V CB 0.977 32.605 31.823 -0.325 0.000 0.988 359 V HN 0.649 nan 8.190 nan 0.000 0.466 360 P HA 0.152 nan 4.420 nan 0.000 0.270 360 P C 0.233 177.542 177.300 0.016 0.000 1.223 360 P CA -0.255 62.741 63.100 -0.174 0.000 0.785 360 P CB 1.151 32.693 31.700 -0.263 0.000 0.923 361 A N 1.094 123.926 122.820 0.020 0.000 2.275 361 A HA 0.122 4.445 4.320 0.005 0.000 0.212 361 A C 0.824 178.386 177.584 -0.038 0.000 1.201 361 A CA 0.149 52.204 52.037 0.030 0.000 0.843 361 A CB -1.174 17.842 19.000 0.026 0.000 0.873 361 A HN 0.636 nan 8.150 nan 0.000 0.492 362 T N 0.292 114.827 114.554 -0.031 0.000 2.940 362 T HA 0.360 4.713 4.350 0.005 0.000 0.309 362 T C -2.607 172.069 174.700 -0.039 0.000 1.056 362 T CA -1.310 60.770 62.100 -0.033 0.000 1.137 362 T CB 0.206 69.062 68.868 -0.019 0.000 0.976 362 T HN 0.054 nan 8.240 nan 0.000 0.547 363 P HA 0.278 nan 4.420 nan 0.000 0.267 363 P C 1.228 178.493 177.300 -0.058 0.000 1.201 363 P CA 1.247 64.295 63.100 -0.087 0.000 0.775 363 P CB -0.123 31.520 31.700 -0.095 0.000 0.854 364 G N 1.135 109.859 108.800 -0.127 0.000 2.547 364 G HA2 -0.319 3.645 3.960 0.005 0.000 0.271 364 G HA3 -0.319 3.645 3.960 0.005 0.000 0.271 364 G C 0.328 175.072 174.900 -0.261 0.000 1.209 364 G CA 0.077 45.069 45.100 -0.179 0.000 0.959 364 G HN 0.415 nan 8.290 nan 0.000 0.563 365 F N 2.830 122.767 119.950 -0.021 0.000 2.773 365 F HA 0.408 4.938 4.527 0.005 0.000 0.304 365 F C 2.233 178.149 175.800 0.193 0.000 1.129 365 F CA 1.279 59.180 58.000 -0.165 0.000 1.378 365 F CB 0.269 39.167 39.000 -0.170 0.000 1.095 365 F HN 1.571 nan 8.300 nan 0.000 0.565 366 G N 1.066 110.034 108.800 0.280 0.000 2.168 366 G HA2 -0.339 3.624 3.960 0.005 0.000 0.263 366 G HA3 -0.339 3.624 3.960 0.005 0.000 0.263 366 G C 0.267 175.269 174.900 0.170 0.000 0.977 366 G CA 0.090 45.307 45.100 0.196 0.000 0.659 366 G HN 0.351 nan 8.290 nan 0.000 0.533 367 I N 0.894 121.559 120.570 0.158 0.000 2.342 367 I HA 0.397 4.571 4.170 0.005 0.000 0.291 367 I C 0.495 176.512 176.117 -0.167 0.000 1.010 367 I CA -0.906 60.323 61.300 -0.118 0.000 1.308 367 I CB 1.783 39.567 38.000 -0.360 0.000 1.400 367 I HN -0.129 nan 8.210 nan 0.000 0.488 368 V N 7.483 127.240 119.914 -0.260 0.000 2.348 368 V HA 0.280 4.404 4.120 0.005 0.000 0.270 368 V C -0.146 175.728 176.094 -0.367 0.000 1.037 368 V CA -0.316 61.876 62.300 -0.179 0.000 0.872 368 V CB 0.188 31.951 31.823 -0.099 0.000 1.002 368 V HN 0.363 nan 8.190 nan 0.000 0.464 369 F N 2.404 122.168 119.950 -0.309 0.000 2.399 369 F HA 0.321 4.851 4.527 0.006 0.000 0.334 369 F C 0.845 176.457 175.800 -0.314 0.000 1.097 369 F CA -0.639 57.082 58.000 -0.466 0.000 1.076 369 F CB 0.908 39.228 39.000 -1.134 0.000 1.162 369 F HN 0.415 nan 8.300 nan 0.000 0.495 370 D N 3.603 123.978 120.400 -0.041 0.000 2.367 370 D HA -0.049 4.595 4.640 0.005 0.000 0.255 370 D C 0.888 177.223 176.300 0.058 0.000 1.300 370 D CA 0.217 54.217 54.000 0.000 0.000 0.959 370 D CB 0.209 41.004 40.800 -0.009 0.000 1.064 370 D HN 0.531 nan 8.370 nan 0.000 0.509 371 D N 3.266 123.731 120.400 0.108 0.000 2.170 371 D HA -0.241 4.402 4.640 0.005 0.000 0.193 371 D C 1.201 177.589 176.300 0.147 0.000 1.004 371 D CA 1.449 55.570 54.000 0.200 0.000 0.860 371 D CB 0.372 41.279 40.800 0.177 0.000 0.931 371 D HN 0.510 nan 8.370 nan 0.000 0.448 372 E N 0.506 120.763 120.200 0.096 0.000 2.028 372 E HA -0.093 4.261 4.350 0.005 0.000 0.191 372 E C 2.060 178.725 176.600 0.110 0.000 0.988 372 E CA 0.201 56.651 56.400 0.083 0.000 0.799 372 E CB -0.469 29.258 29.700 0.044 0.000 0.755 372 E HN 0.173 nan 8.360 nan 0.000 0.447 373 L N -0.015 121.262 121.223 0.090 0.000 2.141 373 L HA -0.100 4.243 4.340 0.005 0.000 0.209 373 L C 1.958 178.930 176.870 0.168 0.000 1.094 373 L CA 1.042 55.961 54.840 0.132 0.000 0.763 373 L CB -0.107 41.991 42.059 0.065 0.000 0.908 373 L HN 0.001 nan 8.230 nan 0.000 0.437 374 V N -0.486 119.503 119.914 0.124 0.000 2.295 374 V HA -0.302 3.821 4.120 0.005 0.000 0.246 374 V C 2.471 178.618 176.094 0.088 0.000 1.049 374 V CA 2.333 64.698 62.300 0.107 0.000 1.024 374 V CB -0.963 30.964 31.823 0.174 0.000 0.648 374 V HN 0.565 nan 8.190 nan 0.000 0.447 375 T N -0.874 113.748 114.554 0.113 0.000 2.788 375 T HA -0.238 4.115 4.350 0.005 0.000 0.268 375 T C 1.736 176.496 174.700 0.100 0.000 1.044 375 T CA 1.991 64.144 62.100 0.087 0.000 1.139 375 T CB -0.396 68.527 68.868 0.091 0.000 0.867 375 T HN 0.599 nan 8.240 nan 0.000 0.454 376 Y N 1.733 122.043 120.300 0.017 0.000 2.181 376 Y HA -0.050 4.503 4.550 0.005 0.000 0.288 376 Y C 1.936 177.840 175.900 0.006 0.000 1.146 376 Y CA 1.059 59.167 58.100 0.013 0.000 1.164 376 Y CB -0.456 38.011 38.460 0.010 0.000 0.982 376 Y HN 0.128 nan 8.280 nan 0.000 0.515 377 L N -0.593 120.593 121.223 -0.062 0.000 2.072 377 L HA -0.180 4.164 4.340 0.005 0.000 0.205 377 L C 2.431 179.214 176.870 -0.144 0.000 1.079 377 L CA 1.280 56.029 54.840 -0.152 0.000 0.752 377 L CB -0.602 41.430 42.059 -0.045 0.000 0.906 377 L HN 0.251 nan 8.230 nan 0.000 0.436 378 I N 0.424 120.936 120.570 -0.096 0.000 2.151 378 I HA -0.357 3.816 4.170 0.005 0.000 0.243 378 I C 2.262 178.350 176.117 -0.048 0.000 1.080 378 I CA 1.397 62.646 61.300 -0.084 0.000 1.339 378 I CB -0.441 37.520 38.000 -0.065 0.000 1.039 378 I HN 0.391 nan 8.210 nan 0.000 0.409 379 N N 0.421 119.083 118.700 -0.064 0.000 2.142 379 N HA -0.151 4.592 4.740 0.005 0.000 0.186 379 N C 1.928 177.383 175.510 -0.093 0.000 1.023 379 N CA 1.097 54.116 53.050 -0.052 0.000 0.852 379 N CB -0.411 38.050 38.487 -0.043 0.000 0.998 379 N HN 0.337 nan 8.380 nan 0.000 0.424 380 R N 0.402 120.774 120.500 -0.213 0.000 2.066 380 R HA 0.038 4.382 4.340 0.005 0.000 0.232 380 R C 0.679 176.918 176.300 -0.102 0.000 1.131 380 R CA 1.537 57.501 56.100 -0.227 0.000 0.955 380 R CB 0.221 30.253 30.300 -0.446 0.000 0.851 380 R HN 0.165 nan 8.270 nan 0.000 0.432 381 S N -2.191 113.468 115.700 -0.069 0.000 2.733 381 S HA 0.256 4.729 4.470 0.005 0.000 0.270 381 S C 0.271 174.917 174.600 0.077 0.000 1.062 381 S CA -0.239 57.965 58.200 0.005 0.000 1.256 381 S CB 1.698 64.894 63.200 -0.008 0.000 1.187 381 S HN 0.462 nan 8.310 nan 0.000 0.666 382 G N 1.446 110.278 108.800 0.052 0.000 2.945 382 G HA2 0.706 4.669 3.960 0.005 0.000 0.156 382 G HA3 0.706 4.669 3.960 0.005 0.000 0.156 382 G C -0.833 174.190 174.900 0.205 0.000 1.375 382 G CA -0.601 44.542 45.100 0.072 0.000 1.039 382 G HN 0.449 nan 8.290 nan 0.000 0.586 383 W N -2.831 118.548 121.300 0.132 0.000 2.986 383 W HA 0.643 5.306 4.660 0.006 0.000 0.345 383 W C -1.647 174.918 176.519 0.077 0.000 1.191 383 W CA -0.832 56.560 57.345 0.078 0.000 1.170 383 W CB 0.507 29.995 29.460 0.047 0.000 1.438 383 W HN 0.582 nan 8.180 nan 0.000 0.567 384 S N 1.032 117.045 115.700 0.521 0.000 2.540 384 S HA 0.503 4.976 4.470 0.005 0.000 0.275 384 S C -1.232 173.564 174.600 0.327 0.000 1.123 384 S CA -0.769 57.651 58.200 0.368 0.000 0.907 384 S CB 2.810 66.115 63.200 0.176 0.000 1.081 384 S HN 0.326 nan 8.310 nan 0.000 0.476 385 E N 0.886 121.257 120.200 0.285 0.000 2.234 385 E HA 0.724 5.077 4.350 0.005 0.000 0.266 385 E C -0.226 176.439 176.600 0.107 0.000 0.877 385 E CA -0.601 55.895 56.400 0.160 0.000 0.758 385 E CB 2.068 31.858 29.700 0.150 0.000 1.170 385 E HN 0.830 nan 8.360 nan 0.000 0.415 386 G N 1.336 110.174 108.800 0.063 0.000 2.682 386 G HA2 0.385 4.348 3.960 0.005 0.000 0.290 386 G HA3 0.385 4.348 3.960 0.005 0.000 0.290 386 G C -0.855 174.068 174.900 0.039 0.000 1.425 386 G CA -0.736 44.409 45.100 0.074 0.000 0.807 386 G HN 0.386 nan 8.290 nan 0.000 0.482 387 H N 0.000 119.082 119.070 0.019 0.000 2.539 387 H HA 0.000 4.559 4.556 0.005 0.000 0.296 387 H CA 0.000 56.056 56.048 0.012 0.000 1.023 387 H CB 0.000 29.768 29.762 0.010 0.000 1.292 387 H HN 0.000 nan 8.280 nan 0.000 0.496