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 1pv5_1_A DATA FIRST_RESID 2 DATA SEQUENCE NHLPEKXRPY RDLLEKSAKE YVKLNVRKGK TGRYDSKIAG DPYFPKHETY DATA SEQUENCE PTDENGQPXK LLAQINFSHI PQLDGYPSSG ILQFYISVHD DVYGLNFDDR DATA SEQUENCE CEQKNFRVIY FENIVENDDE LVSDFSFIGT GECDFPILSE AAVEPVKSSE DATA SEQUENCE WVLPTDFQFE QYTGXETXEF FGQFGEDEED IYNELAENGF GHKIGGYASF DATA SEQUENCE TQHDPREYAY KEHTIXLLQI DSDDDIDSXW GDVGIANFFI TPEDLRKKDF DATA SEQUENCE SNVLYNWDCS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.685 175.510 0.292 0.000 1.280 2 N CA 0.000 53.147 53.050 0.162 0.000 0.885 2 N CB 0.000 38.495 38.487 0.013 0.000 1.341 3 H N 1.510 120.680 119.070 0.166 0.000 2.871 3 H HA 0.476 4.984 4.556 -0.081 0.000 0.355 3 H C -0.589 174.891 175.328 0.252 0.000 1.092 3 H CA 0.709 56.858 56.048 0.168 0.000 1.420 3 H CB 0.659 30.481 29.762 0.101 0.000 1.400 3 H HN 0.385 nan 8.280 nan 0.000 0.604 4 L N 6.833 127.701 121.223 -0.592 0.000 2.431 4 L HA 0.369 4.660 4.340 -0.081 0.000 0.266 4 L C -2.285 174.236 176.870 -0.581 0.000 0.978 4 L CA -2.246 52.383 54.840 -0.351 0.000 0.822 4 L CB 2.639 44.589 42.059 -0.181 0.000 1.310 4 L HN 0.664 nan 8.230 nan 0.000 0.409 5 P HA 0.036 nan 4.420 nan 0.000 0.269 5 P C 0.234 177.452 177.300 -0.136 0.000 1.215 5 P CA -0.048 62.996 63.100 -0.094 0.000 0.780 5 P CB 1.018 32.705 31.700 -0.021 0.000 0.898 6 E N 1.277 121.432 120.200 -0.076 0.000 2.068 6 E HA -0.217 4.085 4.350 -0.081 0.000 0.207 6 E C 0.651 177.198 176.600 -0.090 0.000 1.032 6 E CA 1.684 58.044 56.400 -0.067 0.000 0.839 6 E CB -0.049 29.637 29.700 -0.024 0.000 0.758 6 E HN 0.511 nan 8.360 nan 0.000 0.457 10 P HA -0.064 nan 4.420 nan 0.000 0.230 10 P C 0.121 177.212 177.300 -0.347 0.000 1.158 10 P CA 1.121 64.078 63.100 -0.239 0.000 0.769 10 P CB 0.073 31.575 31.700 -0.329 0.000 0.807 11 Y N -1.766 118.505 120.300 -0.047 0.000 2.485 11 Y HA 0.239 4.741 4.550 -0.081 0.000 0.260 11 Y C 2.283 178.072 175.900 -0.186 0.000 1.173 11 Y CA -0.279 57.781 58.100 -0.067 0.000 1.252 11 Y CB -0.223 38.253 38.460 0.027 0.000 1.123 11 Y HN -0.177 nan 8.280 nan 0.000 0.524 12 R N 0.901 121.338 120.500 -0.105 0.000 2.105 12 R HA -0.219 4.072 4.340 -0.081 0.000 0.239 12 R C 1.709 177.895 176.300 -0.188 0.000 1.135 12 R CA 2.182 58.149 56.100 -0.222 0.000 0.967 12 R CB -0.199 30.010 30.300 -0.151 0.000 0.861 12 R HN 0.382 nan 8.270 nan 0.000 0.442 13 D N 0.178 120.513 120.400 -0.108 0.000 2.097 13 D HA -0.205 4.386 4.640 -0.081 0.000 0.195 13 D C 2.003 178.256 176.300 -0.078 0.000 0.989 13 D CA 1.172 55.130 54.000 -0.071 0.000 0.827 13 D CB -0.079 40.691 40.800 -0.051 0.000 0.966 13 D HN 0.306 nan 8.370 nan 0.000 0.456 14 L N -0.164 121.010 121.223 -0.081 0.000 2.017 14 L HA -0.116 4.176 4.340 -0.081 0.000 0.208 14 L C 2.313 179.067 176.870 -0.194 0.000 1.073 14 L CA 1.073 55.864 54.840 -0.082 0.000 0.745 14 L CB -0.232 41.813 42.059 -0.024 0.000 0.894 14 L HN 0.166 nan 8.230 nan 0.000 0.432 15 L N -0.370 120.664 121.223 -0.315 0.000 2.046 15 L HA -0.185 4.107 4.340 -0.081 0.000 0.208 15 L C 2.747 179.441 176.870 -0.294 0.000 1.077 15 L CA 1.000 55.536 54.840 -0.505 0.000 0.747 15 L CB -0.686 40.744 42.059 -1.049 0.000 0.896 15 L HN 0.314 nan 8.230 nan 0.000 0.432 16 E N 0.550 120.642 120.200 -0.180 0.000 2.110 16 E HA -0.200 4.101 4.350 -0.081 0.000 0.193 16 E C 2.135 178.788 176.600 0.088 0.000 0.988 16 E CA 1.085 57.548 56.400 0.105 0.000 0.804 16 E CB -0.063 29.695 29.700 0.097 0.000 0.745 16 E HN 0.472 nan 8.360 nan 0.000 0.458 17 K N 0.693 121.100 120.400 0.012 0.000 2.147 17 K HA -0.074 4.197 4.320 -0.081 0.000 0.205 17 K C 2.204 178.824 176.600 0.034 0.000 1.049 17 K CA 1.353 57.662 56.287 0.038 0.000 0.936 17 K CB -0.100 32.423 32.500 0.039 0.000 0.722 17 K HN 0.058 nan 8.250 nan 0.000 0.446 18 S N 0.557 116.191 115.700 -0.111 0.000 2.527 18 S HA 0.108 4.529 4.470 -0.081 0.000 0.222 18 S C 0.873 175.522 174.600 0.083 0.000 0.985 18 S CA -0.085 57.939 58.200 -0.294 0.000 0.921 18 S CB -0.084 62.509 63.200 -1.011 0.000 0.772 18 S HN 0.208 nan 8.310 nan 0.000 0.529 19 A N 1.838 124.774 122.820 0.193 0.000 2.567 19 A HA 0.299 4.570 4.320 -0.081 0.000 0.240 19 A C 0.238 177.960 177.584 0.231 0.000 1.053 19 A CA 0.252 52.458 52.037 0.283 0.000 0.755 19 A CB 0.005 19.160 19.000 0.259 0.000 0.978 19 A HN 0.568 nan 8.150 nan 0.000 0.507 20 K N 2.206 122.749 120.400 0.238 0.000 2.324 20 K HA 0.304 4.575 4.320 -0.081 0.000 0.253 20 K C -0.588 176.100 176.600 0.147 0.000 0.932 20 K CA -0.467 55.886 56.287 0.110 0.000 0.799 20 K CB 2.014 34.442 32.500 -0.119 0.000 1.154 20 K HN 0.840 nan 8.250 nan 0.000 0.425 21 E N 2.140 122.400 120.200 0.100 0.000 2.354 21 E HA 0.128 4.430 4.350 -0.081 0.000 0.269 21 E C -0.886 175.786 176.600 0.119 0.000 1.036 21 E CA 0.015 56.456 56.400 0.070 0.000 0.876 21 E CB 0.610 30.316 29.700 0.009 0.000 1.009 21 E HN 0.414 nan 8.360 nan 0.000 0.416 22 Y N -1.796 118.464 120.300 -0.067 0.000 2.728 22 Y HA 0.613 5.114 4.550 -0.081 0.000 0.330 22 Y C -1.452 174.397 175.900 -0.084 0.000 1.234 22 Y CA -1.284 56.762 58.100 -0.090 0.000 1.070 22 Y CB 0.859 39.276 38.460 -0.071 0.000 1.300 22 Y HN 0.129 nan 8.280 nan 0.000 0.467 23 V N 2.490 122.405 119.914 0.001 0.000 2.350 23 V HA 0.342 4.413 4.120 -0.081 0.000 0.285 23 V C -0.336 175.792 176.094 0.057 0.000 1.014 23 V CA -0.970 61.273 62.300 -0.095 0.000 0.831 23 V CB 1.074 32.867 31.823 -0.051 0.000 1.000 23 V HN 0.724 nan 8.190 nan 0.000 0.433 24 K N 5.122 125.487 120.400 -0.059 0.000 2.298 24 K HA 0.504 4.775 4.320 -0.081 0.000 0.280 24 K C -0.912 175.729 176.600 0.068 0.000 1.032 24 K CA -0.454 55.901 56.287 0.114 0.000 0.958 24 K CB 0.674 33.210 32.500 0.061 0.000 0.978 24 K HN 0.607 nan 8.250 nan 0.000 0.472 25 L N 4.768 126.059 121.223 0.112 0.000 2.277 25 L HA 0.298 4.589 4.340 -0.081 0.000 0.284 25 L C -0.422 176.524 176.870 0.127 0.000 1.028 25 L CA -0.630 54.266 54.840 0.093 0.000 0.835 25 L CB 1.113 43.222 42.059 0.084 0.000 1.215 25 L HN 0.698 nan 8.230 nan 0.000 0.425 26 N N 1.946 120.693 118.700 0.079 0.000 2.514 26 N HA 0.412 5.103 4.740 -0.081 0.000 0.277 26 N C -0.495 175.054 175.510 0.065 0.000 1.126 26 N CA -0.487 52.613 53.050 0.083 0.000 0.978 26 N CB 1.954 40.466 38.487 0.043 0.000 1.106 26 N HN 0.351 nan 8.380 nan 0.000 0.461 27 V N 0.204 120.166 119.914 0.081 0.000 2.667 27 V HA 0.648 4.719 4.120 -0.081 0.000 0.308 27 V C -0.261 175.845 176.094 0.021 0.000 1.048 27 V CA -0.973 61.340 62.300 0.022 0.000 0.928 27 V CB 1.822 33.622 31.823 -0.039 0.000 1.004 27 V HN 0.711 nan 8.190 nan 0.000 0.444 28 R N 2.424 122.925 120.500 0.000 0.000 2.518 28 R HA 0.394 4.686 4.340 -0.081 0.000 0.296 28 R C -0.493 175.802 176.300 -0.008 0.000 1.080 28 R CA -0.668 55.432 56.100 0.001 0.000 0.922 28 R CB 1.602 31.904 30.300 0.002 0.000 1.184 28 R HN 0.985 nan 8.270 nan 0.000 0.445 29 K N 2.455 122.851 120.400 -0.007 0.000 2.511 29 K HA 0.210 4.481 4.320 -0.081 0.000 0.280 29 K C -0.302 176.290 176.600 -0.014 0.000 1.008 29 K CA 1.476 57.755 56.287 -0.013 0.000 1.050 29 K CB 0.441 32.936 32.500 -0.009 0.000 0.889 29 K HN 0.867 nan 8.250 nan 0.000 0.484 30 G N 2.580 111.368 108.800 -0.019 0.000 2.352 30 G HA2 0.011 3.923 3.960 -0.081 0.000 0.302 30 G HA3 0.011 3.923 3.960 -0.081 0.000 0.302 30 G C -1.744 173.143 174.900 -0.021 0.000 1.370 30 G CA -1.061 44.028 45.100 -0.017 0.000 0.918 30 G HN 0.511 nan 8.290 nan 0.000 0.610 31 K N 0.319 120.709 120.400 -0.018 0.000 2.326 31 K HA 0.632 4.903 4.320 -0.081 0.000 0.275 31 K C 0.642 177.235 176.600 -0.012 0.000 1.018 31 K CA 0.542 56.817 56.287 -0.019 0.000 0.962 31 K CB 0.796 33.287 32.500 -0.014 0.000 0.953 31 K HN 0.859 nan 8.250 nan 0.000 0.475 32 T N -0.745 113.799 114.554 -0.016 0.000 2.916 32 T HA 0.644 4.945 4.350 -0.081 0.000 0.292 32 T C 0.365 175.067 174.700 0.004 0.000 1.055 32 T CA -1.050 61.048 62.100 -0.002 0.000 1.009 32 T CB 1.683 70.546 68.868 -0.009 0.000 1.118 32 T HN 0.479 nan 8.240 nan 0.000 0.497 33 G N 0.101 108.920 108.800 0.031 0.000 2.606 33 G HA2 0.308 4.219 3.960 -0.081 0.000 0.252 33 G HA3 0.308 4.219 3.960 -0.081 0.000 0.252 33 G C 0.713 175.618 174.900 0.008 0.000 1.206 33 G CA -0.727 44.399 45.100 0.043 0.000 0.861 33 G HN 0.964 nan 8.290 nan 0.000 0.561 34 R N -0.351 120.118 120.500 -0.052 0.000 2.105 34 R HA -0.139 4.152 4.340 -0.081 0.000 0.239 34 R C 1.211 177.375 176.300 -0.226 0.000 1.135 34 R CA 1.596 57.580 56.100 -0.193 0.000 0.967 34 R CB -0.223 29.842 30.300 -0.393 0.000 0.861 34 R HN 0.675 nan 8.270 nan 0.000 0.442 35 Y N 0.344 120.680 120.300 0.060 0.000 2.457 35 Y HA 0.199 4.701 4.550 -0.080 0.000 0.263 35 Y C -0.061 175.791 175.900 -0.079 0.000 1.164 35 Y CA -0.631 57.452 58.100 -0.028 0.000 1.274 35 Y CB 0.245 38.677 38.460 -0.046 0.000 1.097 35 Y HN -0.034 nan 8.280 nan 0.000 0.523 36 D N -0.360 120.109 120.400 0.116 0.000 2.354 36 D HA 0.135 4.726 4.640 -0.081 0.000 0.247 36 D C 0.025 176.331 176.300 0.010 0.000 1.138 36 D CA -0.138 53.926 54.000 0.107 0.000 0.958 36 D CB 1.065 41.944 40.800 0.132 0.000 1.144 36 D HN -0.115 nan 8.370 nan 0.000 0.458 37 S N 0.245 115.959 115.700 0.024 0.000 2.564 37 S HA 0.385 4.806 4.470 -0.081 0.000 0.278 37 S C 0.322 174.912 174.600 -0.018 0.000 1.333 37 S CA -0.360 57.824 58.200 -0.027 0.000 1.048 37 S CB 0.443 63.636 63.200 -0.012 0.000 0.900 37 S HN 0.436 nan 8.310 nan 0.000 0.505 38 K N 0.629 121.002 120.400 -0.046 0.000 2.607 38 K HA 0.494 4.765 4.320 -0.081 0.000 0.287 38 K C -1.967 174.591 176.600 -0.070 0.000 0.996 38 K CA -0.939 55.316 56.287 -0.052 0.000 0.876 38 K CB 0.784 33.252 32.500 -0.053 0.000 1.496 38 K HN 0.307 nan 8.250 nan 0.000 0.415 39 I N 1.698 122.223 120.570 -0.074 0.000 2.382 39 I HA 0.490 4.612 4.170 -0.081 0.000 0.286 39 I C 0.707 176.793 176.117 -0.052 0.000 1.002 39 I CA 0.342 61.599 61.300 -0.073 0.000 1.135 39 I CB 0.113 38.049 38.000 -0.107 0.000 1.288 39 I HN 1.123 nan 8.210 nan 0.000 0.448 40 A N 4.978 127.780 122.820 -0.029 0.000 6.086 40 A HA 0.194 4.465 4.320 -0.081 0.000 0.252 40 A C 0.712 178.236 177.584 -0.100 0.000 2.197 40 A CA 0.754 52.777 52.037 -0.024 0.000 0.706 40 A CB -1.859 17.144 19.000 0.006 0.000 1.023 40 A HN 2.376 nan 8.150 nan 0.000 0.358 41 G N -1.971 106.746 108.800 -0.138 0.000 2.615 41 G HA2 0.308 4.219 3.960 -0.081 0.000 0.218 41 G HA3 0.308 4.219 3.960 -0.081 0.000 0.218 41 G C -0.733 174.012 174.900 -0.258 0.000 1.339 41 G CA 0.623 45.625 45.100 -0.165 0.000 0.884 41 G HN 1.848 nan 8.290 nan 0.000 0.559 42 D N 2.448 122.674 120.400 -0.290 0.000 2.210 42 D HA 0.590 5.181 4.640 -0.081 0.000 0.249 42 D C -1.632 174.421 176.300 -0.412 0.000 1.078 42 D CA -0.680 52.999 54.000 -0.535 0.000 0.875 42 D CB 1.777 42.285 40.800 -0.487 0.000 1.175 42 D HN 0.363 nan 8.370 nan 0.000 0.440 43 P HA 0.133 nan 4.420 nan 0.000 0.280 43 P C -0.836 176.519 177.300 0.090 0.000 1.272 43 P CA -0.614 62.426 63.100 -0.099 0.000 0.819 43 P CB 0.740 32.488 31.700 0.079 0.000 1.122 44 Y N 1.605 121.931 120.300 0.043 0.000 2.377 44 Y HA 0.472 4.974 4.550 -0.080 0.000 0.330 44 Y C -1.458 174.529 175.900 0.144 0.000 1.108 44 Y CA -0.141 57.940 58.100 -0.032 0.000 1.308 44 Y CB 0.193 38.567 38.460 -0.142 0.000 1.216 44 Y HN 0.213 nan 8.280 nan 0.000 0.518 45 F N 8.270 127.819 119.950 -0.668 0.000 2.722 45 F HA 0.438 4.920 4.527 -0.075 0.000 0.336 45 F C -2.781 172.657 175.800 -0.603 0.000 1.216 45 F CA -2.436 55.248 58.000 -0.526 0.000 1.065 45 F CB 1.678 40.794 39.000 0.193 0.000 1.325 45 F HN 0.419 nan 8.300 nan 0.000 0.524 46 P HA 0.184 nan 4.420 nan 0.000 0.271 46 P C 0.082 177.132 177.300 -0.416 0.000 1.216 46 P CA -0.069 62.598 63.100 -0.721 0.000 0.771 46 P CB 0.875 32.033 31.700 -0.903 0.000 0.864 47 K N 1.645 121.919 120.400 -0.210 0.000 2.209 47 K HA -0.194 4.077 4.320 -0.081 0.000 0.204 47 K C 1.567 178.136 176.600 -0.052 0.000 1.048 47 K CA 1.548 57.785 56.287 -0.083 0.000 0.940 47 K CB -0.415 32.054 32.500 -0.052 0.000 0.729 47 K HN 0.712 nan 8.250 nan 0.000 0.451 48 H N -0.372 118.669 119.070 -0.049 0.000 2.551 48 H HA 0.184 4.692 4.556 -0.080 0.000 0.266 48 H C 0.136 175.466 175.328 0.002 0.000 0.977 48 H CA -0.001 56.033 56.048 -0.024 0.000 1.163 48 H CB 0.068 29.812 29.762 -0.030 0.000 1.381 48 H HN -0.052 nan 8.280 nan 0.000 0.581 49 E N 0.919 120.905 120.200 -0.357 0.000 2.283 49 E HA 0.184 4.485 4.350 -0.081 0.000 0.267 49 E C -0.358 176.344 176.600 0.169 0.000 1.045 49 E CA -0.474 55.847 56.400 -0.133 0.000 0.884 49 E CB 1.382 30.846 29.700 -0.393 0.000 1.106 49 E HN 0.248 nan 8.360 nan 0.000 0.408 50 T N 2.340 117.014 114.554 0.200 0.000 2.729 50 T HA 0.071 4.372 4.350 -0.081 0.000 0.296 50 T C -0.157 174.724 174.700 0.302 0.000 0.928 50 T CA -0.191 62.031 62.100 0.203 0.000 1.045 50 T CB -0.343 68.588 68.868 0.105 0.000 0.902 50 T HN 0.243 nan 8.240 nan 0.000 0.500 51 Y N 7.179 127.548 120.300 0.116 0.000 2.620 51 Y HA 0.189 4.688 4.550 -0.086 0.000 0.330 51 Y C -1.659 174.141 175.900 -0.167 0.000 1.186 51 Y CA -2.009 55.962 58.100 -0.215 0.000 1.467 51 Y CB 0.442 38.715 38.460 -0.311 0.000 1.262 51 Y HN 0.439 nan 8.280 nan 0.000 0.550 52 P HA 0.021 nan 4.420 nan 0.000 0.264 52 P C -0.891 176.279 177.300 -0.218 0.000 1.193 52 P CA 0.083 62.877 63.100 -0.511 0.000 0.763 52 P CB 0.608 31.837 31.700 -0.785 0.000 0.810 53 T N -0.644 113.878 114.554 -0.054 0.000 2.908 53 T HA 0.485 4.786 4.350 -0.081 0.000 0.290 53 T C -0.097 174.640 174.700 0.062 0.000 1.034 53 T CA -0.874 61.261 62.100 0.058 0.000 1.010 53 T CB 1.453 70.369 68.868 0.079 0.000 1.068 53 T HN 0.357 nan 8.240 nan 0.000 0.481 54 D N 0.406 120.877 120.400 0.118 0.000 2.440 54 D HA 0.098 4.689 4.640 -0.081 0.000 0.269 54 D C 1.394 177.758 176.300 0.107 0.000 1.249 54 D CA -0.466 53.614 54.000 0.133 0.000 1.055 54 D CB 0.236 41.153 40.800 0.195 0.000 1.104 54 D HN 0.816 nan 8.370 nan 0.000 0.561 55 E N -0.758 119.512 120.200 0.116 0.000 2.265 55 E HA -0.242 4.059 4.350 -0.081 0.000 0.196 55 E C 0.417 177.062 176.600 0.075 0.000 0.996 55 E CA 1.109 57.564 56.400 0.092 0.000 0.832 55 E CB -0.636 29.125 29.700 0.102 0.000 0.756 55 E HN 0.487 nan 8.360 nan 0.000 0.491 56 N N -0.084 118.664 118.700 0.079 0.000 2.235 56 N HA 0.188 4.879 4.740 -0.081 0.000 0.209 56 N C 0.339 175.876 175.510 0.045 0.000 1.122 56 N CA 0.226 53.306 53.050 0.050 0.000 0.845 56 N CB 1.306 39.812 38.487 0.032 0.000 1.004 56 N HN 0.322 nan 8.380 nan 0.000 0.499 57 G N 0.508 109.346 108.800 0.063 0.000 2.153 57 G HA2 -0.271 3.640 3.960 -0.081 0.000 0.252 57 G HA3 -0.271 3.640 3.960 -0.081 0.000 0.252 57 G C -0.197 174.753 174.900 0.083 0.000 0.994 57 G CA -0.053 45.084 45.100 0.062 0.000 0.698 57 G HN 0.203 nan 8.290 nan 0.000 0.521 58 Q N 0.153 120.023 119.800 0.117 0.000 2.235 58 Q HA 0.445 4.736 4.340 -0.081 0.000 0.250 58 Q C -1.951 174.188 176.000 0.232 0.000 0.909 58 Q CA -1.853 54.053 55.803 0.171 0.000 0.910 58 Q CB 1.302 30.167 28.738 0.213 0.000 1.223 58 Q HN 0.235 nan 8.270 nan 0.000 0.432 62 L N 4.646 125.884 121.223 0.024 0.000 2.462 62 L HA 0.142 4.433 4.340 -0.081 0.000 0.272 62 L C 0.557 177.432 176.870 0.008 0.000 1.166 62 L CA 0.148 54.834 54.840 -0.256 0.000 0.880 62 L CB 0.800 42.632 42.059 -0.379 0.000 1.142 62 L HN 0.837 nan 8.230 nan 0.000 0.473 63 L N 5.290 126.536 121.223 0.038 0.000 2.168 63 L HA 0.545 4.836 4.340 -0.081 0.000 0.203 63 L C 0.533 177.418 176.870 0.026 0.000 1.078 63 L CA 1.327 56.251 54.840 0.140 0.000 0.780 63 L CB -0.113 42.027 42.059 0.134 0.000 0.939 63 L HN 0.796 nan 8.230 nan 0.000 0.451 64 A N -0.968 121.827 122.820 -0.042 0.000 2.597 64 A HA 0.582 4.853 4.320 -0.081 0.000 0.292 64 A C -1.558 176.017 177.584 -0.015 0.000 1.057 64 A CA -0.398 51.609 52.037 -0.049 0.000 0.674 64 A CB 0.747 19.694 19.000 -0.089 0.000 1.278 64 A HN 0.137 nan 8.150 nan 0.000 0.416 65 Q N 0.966 120.740 119.800 -0.043 0.000 2.331 65 Q HA 0.755 5.046 4.340 -0.081 0.000 0.272 65 Q C -2.030 173.920 176.000 -0.083 0.000 1.062 65 Q CA -0.567 55.200 55.803 -0.060 0.000 0.806 65 Q CB 1.669 30.361 28.738 -0.077 0.000 1.312 65 Q HN 0.707 nan 8.270 nan 0.000 0.431 66 I N 3.328 123.807 120.570 -0.151 0.000 2.406 66 I HA 0.322 4.444 4.170 -0.081 0.000 0.290 66 I C -0.590 175.281 176.117 -0.409 0.000 0.999 66 I CA -0.939 60.200 61.300 -0.268 0.000 1.124 66 I CB 1.834 39.613 38.000 -0.367 0.000 1.289 66 I HN 0.609 nan 8.210 nan 0.000 0.441 67 N N 5.838 124.340 118.700 -0.330 0.000 2.439 67 N HA 0.194 4.886 4.740 -0.081 0.000 0.249 67 N C 0.398 175.766 175.510 -0.236 0.000 1.003 67 N CA -0.201 52.632 53.050 -0.362 0.000 0.942 67 N CB 0.722 38.832 38.487 -0.628 0.000 1.115 67 N HN 0.355 nan 8.380 nan 0.000 0.505 68 F N 1.399 121.356 119.950 0.012 0.000 2.408 68 F HA -0.046 4.433 4.527 -0.081 0.000 0.300 68 F C 2.228 178.073 175.800 0.074 0.000 1.090 68 F CA 0.598 58.643 58.000 0.075 0.000 1.427 68 F CB -0.075 39.009 39.000 0.141 0.000 1.070 68 F HN 0.460 nan 8.300 nan 0.000 0.549 69 S N -2.119 113.700 115.700 0.198 0.000 2.562 69 S HA -0.026 4.395 4.470 -0.081 0.000 0.221 69 S C 1.105 175.918 174.600 0.355 0.000 0.975 69 S CA 0.247 58.585 58.200 0.229 0.000 0.918 69 S CB -0.501 62.815 63.200 0.194 0.000 0.772 69 S HN 0.535 nan 8.310 nan 0.000 0.531 70 H N 0.465 119.568 119.070 0.056 0.000 2.505 70 H HA 0.383 4.891 4.556 -0.081 0.000 0.286 70 H C 0.164 175.508 175.328 0.026 0.000 1.072 70 H CA -0.295 55.769 56.048 0.027 0.000 1.141 70 H CB 0.222 29.989 29.762 0.009 0.000 1.550 70 H HN 0.400 nan 8.280 nan 0.000 0.547 71 I N -2.744 117.925 120.570 0.165 0.000 2.969 71 I HA 0.555 4.677 4.170 -0.081 0.000 0.307 71 I C -2.951 173.206 176.117 0.068 0.000 1.149 71 I CA -2.969 58.389 61.300 0.096 0.000 1.008 71 I CB 2.064 40.120 38.000 0.093 0.000 1.232 71 I HN -0.291 nan 8.210 nan 0.000 0.435 72 P HA 0.040 nan 4.420 nan 0.000 0.266 72 P C -1.079 176.218 177.300 -0.005 0.000 1.193 72 P CA 0.029 63.125 63.100 -0.007 0.000 0.770 72 P CB 0.395 32.067 31.700 -0.047 0.000 0.836 73 Q N 2.259 122.060 119.800 0.003 0.000 2.304 73 Q HA 0.289 4.580 4.340 -0.081 0.000 0.260 73 Q C -1.237 174.745 176.000 -0.030 0.000 0.965 73 Q CA 0.530 56.337 55.803 0.006 0.000 0.898 73 Q CB -0.016 28.736 28.738 0.022 0.000 1.196 73 Q HN 0.335 nan 8.270 nan 0.000 0.402 74 L N 3.198 124.385 121.223 -0.059 0.000 2.334 74 L HA 0.423 4.714 4.340 -0.081 0.000 0.276 74 L C -0.378 176.555 176.870 0.104 0.000 1.014 74 L CA -1.254 53.544 54.840 -0.069 0.000 0.815 74 L CB 1.751 43.569 42.059 -0.403 0.000 1.268 74 L HN 0.637 nan 8.230 nan 0.000 0.428 75 D N 2.152 122.616 120.400 0.108 0.000 2.533 75 D HA 0.170 4.761 4.640 -0.081 0.000 0.236 75 D C 1.113 177.521 176.300 0.180 0.000 1.137 75 D CA 1.541 55.609 54.000 0.114 0.000 0.867 75 D CB 1.154 42.002 40.800 0.081 0.000 1.170 75 D HN 0.855 nan 8.370 nan 0.000 0.474 76 G N 1.773 110.627 108.800 0.091 0.000 2.284 76 G HA2 -0.304 3.607 3.960 -0.081 0.000 0.247 76 G HA3 -0.304 3.607 3.960 -0.081 0.000 0.247 76 G C 0.192 175.045 174.900 -0.079 0.000 1.012 76 G CA 0.012 45.113 45.100 0.002 0.000 0.618 76 G HN 0.514 nan 8.290 nan 0.000 0.521 77 Y N 1.778 122.000 120.300 -0.130 0.000 2.301 77 Y HA 0.482 4.983 4.550 -0.082 0.000 0.328 77 Y C -1.497 174.190 175.900 -0.356 0.000 1.242 77 Y CA -1.769 56.166 58.100 -0.275 0.000 1.323 77 Y CB 0.689 38.995 38.460 -0.256 0.000 1.266 77 Y HN 0.017 nan 8.280 nan 0.000 0.527 78 P HA 0.028 nan 4.420 nan 0.000 0.269 78 P C -0.114 177.089 177.300 -0.162 0.000 1.215 78 P CA 0.279 63.194 63.100 -0.307 0.000 0.780 78 P CB 0.755 32.242 31.700 -0.356 0.000 0.898 79 S N -0.865 114.843 115.700 0.014 0.000 2.501 79 S HA 0.081 4.502 4.470 -0.081 0.000 0.220 79 S C 0.777 175.476 174.600 0.164 0.000 0.997 79 S CA 0.447 58.696 58.200 0.081 0.000 0.919 79 S CB -0.249 62.990 63.200 0.064 0.000 0.778 79 S HN 0.715 nan 8.310 nan 0.000 0.523 80 S N -0.753 115.078 115.700 0.219 0.000 2.672 80 S HA 0.790 5.211 4.470 -0.081 0.000 0.271 80 S C -0.278 174.547 174.600 0.374 0.000 1.171 80 S CA -0.291 58.059 58.200 0.250 0.000 0.817 80 S CB 1.168 64.447 63.200 0.131 0.000 1.150 80 S HN 1.013 nan 8.310 nan 0.000 0.478 81 G N -0.315 108.611 108.800 0.210 0.000 2.619 81 G HA2 0.170 4.082 3.960 -0.081 0.000 0.686 81 G HA3 0.170 4.082 3.960 -0.081 0.000 0.686 81 G C -1.409 173.553 174.900 0.104 0.000 1.256 81 G CA -0.546 44.625 45.100 0.118 0.000 0.826 81 G HN 1.147 nan 8.290 nan 0.000 0.619 82 I N 0.637 121.174 120.570 -0.056 0.000 2.418 82 I HA 0.437 4.558 4.170 -0.081 0.000 0.287 82 I C -0.193 175.910 176.117 -0.024 0.000 1.008 82 I CA -0.850 60.395 61.300 -0.091 0.000 1.104 82 I CB 1.616 39.553 38.000 -0.105 0.000 1.264 82 I HN 0.533 nan 8.210 nan 0.000 0.438 83 L N 7.495 128.607 121.223 -0.185 0.000 2.289 83 L HA 0.452 4.744 4.340 -0.081 0.000 0.285 83 L C -0.630 176.003 176.870 -0.395 0.000 1.049 83 L CA 0.238 54.890 54.840 -0.313 0.000 0.804 83 L CB 1.173 42.935 42.059 -0.495 0.000 1.195 83 L HN 0.547 nan 8.230 nan 0.000 0.428 84 Q N 4.558 124.062 119.800 -0.494 0.000 2.365 84 Q HA 0.538 4.830 4.340 -0.081 0.000 0.269 84 Q C -1.693 173.853 176.000 -0.757 0.000 1.061 84 Q CA -0.420 55.120 55.803 -0.439 0.000 0.816 84 Q CB 2.504 31.183 28.738 -0.097 0.000 1.325 84 Q HN 0.518 nan 8.270 nan 0.000 0.446 85 F N 1.451 121.151 119.950 -0.416 0.000 2.477 85 F HA 0.475 4.952 4.527 -0.083 0.000 0.335 85 F C -0.822 174.775 175.800 -0.338 0.000 1.130 85 F CA -0.724 57.041 58.000 -0.392 0.000 0.948 85 F CB 1.028 39.588 39.000 -0.734 0.000 1.154 85 F HN 0.433 nan 8.300 nan 0.000 0.439 86 Y N 3.636 124.003 120.300 0.112 0.000 2.524 86 Y HA 0.776 5.277 4.550 -0.082 0.000 0.344 86 Y C 0.049 176.084 175.900 0.225 0.000 1.012 86 Y CA -1.368 56.815 58.100 0.138 0.000 1.068 86 Y CB 2.141 40.618 38.460 0.028 0.000 1.249 86 Y HN 0.458 nan 8.280 nan 0.000 0.468 87 I N -1.681 119.154 120.570 0.442 0.000 2.969 87 I HA 0.662 4.784 4.170 -0.081 0.000 0.307 87 I C -0.497 175.859 176.117 0.399 0.000 1.149 87 I CA -1.025 60.525 61.300 0.417 0.000 1.008 87 I CB 2.192 40.406 38.000 0.356 0.000 1.232 87 I HN 0.483 nan 8.210 nan 0.000 0.435 88 S N 1.643 117.556 115.700 0.356 0.000 2.579 88 S HA 0.251 4.672 4.470 -0.081 0.000 0.275 88 S C 0.809 175.568 174.600 0.264 0.000 1.345 88 S CA -0.015 58.360 58.200 0.292 0.000 1.031 88 S CB 1.214 64.587 63.200 0.287 0.000 0.892 88 S HN 0.924 nan 8.310 nan 0.000 0.529 89 V N 2.042 122.012 119.914 0.093 0.000 3.621 89 V HA 0.410 4.481 4.120 -0.081 0.000 0.285 89 V C 0.615 176.591 176.094 -0.196 0.000 1.346 89 V CA 0.233 62.519 62.300 -0.023 0.000 1.104 89 V CB -0.627 31.064 31.823 -0.221 0.000 0.913 89 V HN 0.907 nan 8.190 nan 0.000 0.432 90 H N 2.032 121.196 119.070 0.157 0.000 2.524 90 H HA 0.366 4.939 4.556 0.028 0.000 0.297 90 H C 0.177 175.565 175.328 0.101 0.000 1.115 90 H CA 0.771 56.887 56.048 0.113 0.000 1.027 90 H CB 0.372 30.192 29.762 0.097 0.000 1.591 90 H HN 0.847 nan 8.280 nan 0.000 0.543 91 D N -1.129 119.373 120.400 0.170 0.000 2.497 91 D HA -0.051 4.540 4.640 -0.081 0.000 0.256 91 D C 0.764 177.098 176.300 0.058 0.000 1.273 91 D CA 0.314 54.392 54.000 0.129 0.000 0.812 91 D CB 0.306 41.203 40.800 0.163 0.000 1.190 91 D HN 0.178 nan 8.370 nan 0.000 0.524 92 D N 0.667 121.067 120.400 0.000 0.000 2.978 92 D HA -0.239 4.352 4.640 -0.081 0.000 0.205 92 D C 0.366 176.578 176.300 -0.147 0.000 1.093 92 D CA 1.630 55.580 54.000 -0.083 0.000 1.006 92 D CB -1.675 39.103 40.800 -0.037 0.000 1.116 92 D HN 0.617 nan 8.370 nan 0.000 0.419 93 V N -3.825 116.047 119.914 -0.070 0.000 3.070 93 V HA 0.395 4.466 4.120 -0.081 0.000 0.355 93 V C 0.852 177.092 176.094 0.243 0.000 1.400 93 V CA -0.110 62.246 62.300 0.095 0.000 1.170 93 V CB -1.652 30.297 31.823 0.210 0.000 1.169 93 V HN 0.222 nan 8.190 nan 0.000 0.554 94 Y N 1.050 121.425 120.300 0.125 0.000 3.875 94 Y HA -0.256 4.245 4.550 -0.082 0.000 0.216 94 Y C 1.867 177.983 175.900 0.360 0.000 1.148 94 Y CA 0.811 58.940 58.100 0.047 0.000 1.629 94 Y CB -1.673 36.624 38.460 -0.272 0.000 1.506 94 Y HN 1.014 nan 8.280 nan 0.000 0.629 95 G N -0.478 108.614 108.800 0.487 0.000 2.162 95 G HA2 -0.330 3.581 3.960 -0.081 0.000 0.260 95 G HA3 -0.330 3.581 3.960 -0.081 0.000 0.260 95 G C 0.031 175.339 174.900 0.680 0.000 0.976 95 G CA -0.032 45.399 45.100 0.552 0.000 0.655 95 G HN 0.511 nan 8.290 nan 0.000 0.533 96 L N 1.186 122.770 121.223 0.602 0.000 2.490 96 L HA 0.424 4.715 4.340 -0.081 0.000 0.274 96 L C 0.479 177.548 176.870 0.332 0.000 1.201 96 L CA -0.416 54.613 54.840 0.315 0.000 0.869 96 L CB 0.580 42.767 42.059 0.214 0.000 1.123 96 L HN 0.223 nan 8.230 nan 0.000 0.484 97 N N 4.126 123.011 118.700 0.308 0.000 2.415 97 N HA -0.033 4.658 4.740 -0.081 0.000 0.246 97 N C 0.592 176.253 175.510 0.252 0.000 1.078 97 N CA -0.025 53.221 53.050 0.327 0.000 0.942 97 N CB 0.290 39.007 38.487 0.384 0.000 1.140 97 N HN 0.705 nan 8.380 nan 0.000 0.501 98 F N 2.986 122.983 119.950 0.079 0.000 2.333 98 F HA -0.078 4.402 4.527 -0.078 0.000 0.300 98 F C 1.481 177.303 175.800 0.036 0.000 1.083 98 F CA 1.197 59.211 58.000 0.024 0.000 1.395 98 F CB 0.429 39.442 39.000 0.022 0.000 1.056 98 F HN 0.538 nan 8.300 nan 0.000 0.529 99 D N -1.375 119.102 120.400 0.127 0.000 2.259 99 D HA -0.036 4.556 4.640 -0.081 0.000 0.216 99 D C 0.093 176.432 176.300 0.064 0.000 0.961 99 D CA 0.805 54.835 54.000 0.050 0.000 0.878 99 D CB 0.089 40.949 40.800 0.100 0.000 1.009 99 D HN 0.170 nan 8.370 nan 0.000 0.490 100 D N 0.100 120.583 120.400 0.139 0.000 2.476 100 D HA 0.109 4.701 4.640 -0.081 0.000 0.251 100 D C 0.834 177.269 176.300 0.225 0.000 1.291 100 D CA -0.432 53.688 54.000 0.200 0.000 0.939 100 D CB 1.017 41.930 40.800 0.187 0.000 1.221 100 D HN -0.341 nan 8.370 nan 0.000 0.567 101 R N 2.094 122.680 120.500 0.143 0.000 2.303 101 R HA -0.040 4.251 4.340 -0.081 0.000 0.225 101 R C 1.015 177.383 176.300 0.114 0.000 1.114 101 R CA 0.569 56.638 56.100 -0.051 0.000 1.007 101 R CB -0.621 29.387 30.300 -0.487 0.000 0.861 101 R HN 0.434 nan 8.270 nan 0.000 0.471 102 C N -0.076 119.358 119.300 0.224 0.000 3.038 102 C HA 0.179 4.590 4.460 -0.081 0.000 0.279 102 C C 0.937 176.149 174.990 0.370 0.000 1.276 102 C CA -0.822 58.413 59.018 0.361 0.000 1.697 102 C CB -0.382 27.517 27.740 0.265 0.000 2.032 102 C HN 0.355 nan 8.230 nan 0.000 0.636 103 E N 1.849 122.258 120.200 0.348 0.000 2.044 103 E HA 0.092 4.393 4.350 -0.081 0.000 0.282 103 E C -0.189 176.472 176.600 0.103 0.000 1.031 103 E CA -0.051 56.471 56.400 0.203 0.000 0.824 103 E CB 0.366 30.180 29.700 0.190 0.000 1.076 103 E HN 0.523 nan 8.360 nan 0.000 0.395 104 Q N 4.454 124.131 119.800 -0.205 0.000 3.107 104 Q HA -0.018 4.274 4.340 -0.081 0.000 0.268 104 Q C 0.706 176.570 176.000 -0.226 0.000 1.382 104 Q CA 0.116 55.541 55.803 -0.629 0.000 0.927 104 Q CB 0.402 28.778 28.738 -0.604 0.000 1.755 104 Q HN 0.468 nan 8.270 nan 0.000 0.545 105 K N 1.301 121.694 120.400 -0.012 0.000 2.063 105 K HA -0.029 4.242 4.320 -0.081 0.000 0.204 105 K C 0.576 177.258 176.600 0.137 0.000 1.039 105 K CA 1.073 57.412 56.287 0.087 0.000 0.957 105 K CB 0.365 32.958 32.500 0.154 0.000 0.764 105 K HN 0.303 nan 8.250 nan 0.000 0.447 106 N N -0.359 118.503 118.700 0.269 0.000 2.214 106 N HA 0.161 4.852 4.740 -0.081 0.000 0.214 106 N C -1.016 174.766 175.510 0.454 0.000 1.132 106 N CA -0.392 52.852 53.050 0.324 0.000 0.856 106 N CB 0.601 39.289 38.487 0.335 0.000 1.020 106 N HN 0.119 nan 8.380 nan 0.000 0.509 107 F N -1.277 118.837 119.950 0.275 0.000 2.626 107 F HA 0.774 5.250 4.527 -0.084 0.000 0.311 107 F C -1.024 174.904 175.800 0.214 0.000 1.088 107 F CA -1.326 56.833 58.000 0.264 0.000 0.949 107 F CB 1.435 40.619 39.000 0.306 0.000 1.322 107 F HN -0.368 nan 8.300 nan 0.000 0.461 108 R N 1.438 122.034 120.500 0.161 0.000 2.626 108 R HA 0.772 5.063 4.340 -0.081 0.000 0.274 108 R C -2.387 173.996 176.300 0.137 0.000 1.031 108 R CA -0.803 55.275 56.100 -0.036 0.000 0.898 108 R CB 2.352 32.618 30.300 -0.057 0.000 1.222 108 R HN 0.735 nan 8.270 nan 0.000 0.455 109 V N 5.554 125.484 119.914 0.027 0.000 2.444 109 V HA 0.580 4.652 4.120 -0.081 0.000 0.294 109 V C -0.342 175.683 176.094 -0.115 0.000 1.022 109 V CA -0.558 61.688 62.300 -0.089 0.000 0.850 109 V CB 1.611 33.426 31.823 -0.013 0.000 0.992 109 V HN 0.626 nan 8.190 nan 0.000 0.426 110 I N 4.862 125.320 120.570 -0.187 0.000 2.545 110 I HA 0.477 4.598 4.170 -0.081 0.000 0.292 110 I C -1.451 174.474 176.117 -0.320 0.000 1.040 110 I CA -0.883 60.287 61.300 -0.216 0.000 1.068 110 I CB 2.246 40.149 38.000 -0.162 0.000 1.251 110 I HN 0.598 nan 8.210 nan 0.000 0.424 111 Y N 6.567 126.581 120.300 -0.477 0.000 2.350 111 Y HA 0.558 5.059 4.550 -0.082 0.000 0.338 111 Y C -1.613 174.068 175.900 -0.366 0.000 0.961 111 Y CA -1.298 56.559 58.100 -0.405 0.000 1.100 111 Y CB 1.143 39.431 38.460 -0.286 0.000 1.179 111 Y HN 0.287 nan 8.280 nan 0.000 0.454 112 F N 5.388 125.029 119.950 -0.514 0.000 2.361 112 F HA 0.320 4.797 4.527 -0.083 0.000 0.364 112 F C 1.156 176.497 175.800 -0.764 0.000 1.117 112 F CA -0.592 57.155 58.000 -0.421 0.000 1.071 112 F CB 1.723 40.646 39.000 -0.129 0.000 1.188 112 F HN 0.677 nan 8.300 nan 0.000 0.464 113 E N 1.892 121.795 120.200 -0.494 0.000 2.122 113 E HA 0.002 4.303 4.350 -0.081 0.000 0.190 113 E C -0.057 176.478 176.600 -0.109 0.000 0.977 113 E CA 0.625 56.804 56.400 -0.369 0.000 0.820 113 E CB 0.287 29.936 29.700 -0.085 0.000 0.770 113 E HN 0.422 nan 8.360 nan 0.000 0.462 114 N N 1.335 120.016 118.700 -0.032 0.000 2.417 114 N HA 0.183 4.875 4.740 -0.081 0.000 0.274 114 N C -0.893 174.614 175.510 -0.003 0.000 0.987 114 N CA -0.364 52.684 53.050 -0.003 0.000 0.912 114 N CB 1.512 40.020 38.487 0.034 0.000 1.177 114 N HN 0.067 nan 8.380 nan 0.000 0.490 115 I N 2.320 122.847 120.570 -0.070 0.000 2.342 115 I HA 0.206 4.327 4.170 -0.081 0.000 0.291 115 I C 0.603 176.740 176.117 0.034 0.000 1.010 115 I CA -0.703 60.523 61.300 -0.123 0.000 1.308 115 I CB 0.886 38.711 38.000 -0.292 0.000 1.400 115 I HN 0.059 nan 8.210 nan 0.000 0.488 116 V N 6.990 127.038 119.914 0.224 0.000 2.572 116 V HA 0.034 4.105 4.120 -0.081 0.000 0.291 116 V C 1.497 177.732 176.094 0.234 0.000 1.039 116 V CA 0.006 62.430 62.300 0.206 0.000 1.055 116 V CB 1.155 33.093 31.823 0.191 0.000 0.969 116 V HN 0.851 nan 8.190 nan 0.000 0.482 117 E N 4.054 124.328 120.200 0.123 0.000 2.216 117 E HA -0.040 4.261 4.350 -0.081 0.000 0.192 117 E C 1.130 177.811 176.600 0.136 0.000 0.973 117 E CA -0.025 56.436 56.400 0.102 0.000 0.851 117 E CB 0.163 29.876 29.700 0.022 0.000 0.804 117 E HN 0.816 nan 8.360 nan 0.000 0.477 118 N N 1.721 120.482 118.700 0.101 0.000 2.406 118 N HA -0.098 4.593 4.740 -0.081 0.000 0.274 118 N C 0.603 176.164 175.510 0.084 0.000 1.249 118 N CA -0.162 52.934 53.050 0.078 0.000 0.951 118 N CB 0.501 39.018 38.487 0.051 0.000 1.241 118 N HN 0.102 nan 8.380 nan 0.000 0.485 119 D N 3.217 123.671 120.400 0.090 0.000 2.191 119 D HA -0.250 4.341 4.640 -0.081 0.000 0.195 119 D C 0.607 176.924 176.300 0.029 0.000 1.003 119 D CA 1.603 55.646 54.000 0.073 0.000 0.867 119 D CB 0.112 40.953 40.800 0.068 0.000 0.926 119 D HN 0.555 nan 8.370 nan 0.000 0.450 120 D N -0.457 119.955 120.400 0.021 0.000 2.363 120 D HA -0.066 4.525 4.640 -0.081 0.000 0.220 120 D C 0.983 177.279 176.300 -0.008 0.000 0.994 120 D CA 0.437 54.439 54.000 0.002 0.000 0.890 120 D CB 0.110 40.913 40.800 0.004 0.000 0.906 120 D HN 0.370 nan 8.370 nan 0.000 0.530 121 E N 0.228 120.426 120.200 -0.002 0.000 2.465 121 E HA 0.180 4.481 4.350 -0.081 0.000 0.195 121 E C 0.346 176.909 176.600 -0.062 0.000 1.028 121 E CA -0.056 56.337 56.400 -0.011 0.000 0.899 121 E CB 0.824 30.537 29.700 0.021 0.000 1.032 121 E HN 0.317 nan 8.360 nan 0.000 0.468 122 L N 0.322 121.499 121.223 -0.075 0.000 2.342 122 L HA 0.413 4.705 4.340 -0.081 0.000 0.271 122 L C 0.075 176.882 176.870 -0.105 0.000 1.008 122 L CA -1.200 53.557 54.840 -0.139 0.000 0.818 122 L CB 2.146 44.115 42.059 -0.151 0.000 1.296 122 L HN -0.306 nan 8.230 nan 0.000 0.427 123 V N 1.390 121.242 119.914 -0.102 0.000 2.572 123 V HA 0.079 4.150 4.120 -0.081 0.000 0.291 123 V C 0.701 176.683 176.094 -0.187 0.000 1.039 123 V CA 0.442 62.625 62.300 -0.196 0.000 1.055 123 V CB 1.244 32.881 31.823 -0.311 0.000 0.969 123 V HN 0.948 nan 8.190 nan 0.000 0.482 124 S N 1.248 116.816 115.700 -0.219 0.000 2.575 124 S HA 0.093 4.515 4.470 -0.081 0.000 0.230 124 S C 0.430 174.960 174.600 -0.117 0.000 1.062 124 S CA -0.153 58.007 58.200 -0.066 0.000 0.913 124 S CB 0.265 63.448 63.200 -0.029 0.000 0.837 124 S HN 0.893 nan 8.310 nan 0.000 0.487 125 D N 0.600 120.835 120.400 -0.275 0.000 2.396 125 D HA 0.310 4.902 4.640 -0.081 0.000 0.225 125 D C -0.870 175.204 176.300 -0.377 0.000 1.121 125 D CA -0.446 53.435 54.000 -0.198 0.000 0.853 125 D CB 0.223 40.960 40.800 -0.106 0.000 1.043 125 D HN 0.089 nan 8.370 nan 0.000 0.500 126 F N 1.323 121.156 119.950 -0.194 0.000 2.684 126 F HA 0.055 4.531 4.527 -0.085 0.000 0.298 126 F C 2.261 177.662 175.800 -0.666 0.000 1.120 126 F CA -0.268 57.370 58.000 -0.602 0.000 1.332 126 F CB 0.222 38.917 39.000 -0.509 0.000 0.986 126 F HN 0.302 nan 8.300 nan 0.000 0.524 127 S N -0.128 115.437 115.700 -0.225 0.000 2.507 127 S HA -0.230 4.191 4.470 -0.081 0.000 0.235 127 S C 1.858 176.366 174.600 -0.153 0.000 0.988 127 S CA 0.738 58.844 58.200 -0.156 0.000 0.944 127 S CB -1.228 61.936 63.200 -0.060 0.000 0.762 127 S HN 0.522 nan 8.310 nan 0.000 0.526 128 F N 1.361 121.246 119.950 -0.109 0.000 2.502 128 F HA 0.396 4.869 4.527 -0.090 0.000 0.298 128 F C 0.606 176.356 175.800 -0.084 0.000 1.111 128 F CA -0.926 57.007 58.000 -0.111 0.000 1.445 128 F CB -0.823 38.076 39.000 -0.170 0.000 1.081 128 F HN 0.063 nan 8.300 nan 0.000 0.558 129 I N 1.692 121.929 120.570 -0.554 0.000 2.496 129 I HA 0.262 4.383 4.170 -0.081 0.000 0.285 129 I C 1.344 177.384 176.117 -0.128 0.000 1.080 129 I CA -0.099 61.026 61.300 -0.292 0.000 1.404 129 I CB 0.409 38.176 38.000 -0.389 0.000 1.403 129 I HN 0.247 nan 8.210 nan 0.000 0.539 130 G N 3.673 112.469 108.800 -0.007 0.000 2.494 130 G HA2 0.362 4.273 3.960 -0.081 0.000 0.270 130 G HA3 0.362 4.273 3.960 -0.081 0.000 0.270 130 G C -0.442 174.418 174.900 -0.067 0.000 1.423 130 G CA -0.238 44.873 45.100 0.018 0.000 1.055 130 G HN 0.501 nan 8.290 nan 0.000 0.536 131 T N -1.411 113.130 114.554 -0.022 0.000 2.812 131 T HA 0.612 4.913 4.350 -0.081 0.000 0.282 131 T C 0.436 175.113 174.700 -0.039 0.000 0.990 131 T CA 0.156 62.219 62.100 -0.061 0.000 0.960 131 T CB 0.840 69.692 68.868 -0.027 0.000 0.948 131 T HN 0.824 nan 8.240 nan 0.000 0.438 132 G N 2.089 110.816 108.800 -0.122 0.000 2.547 132 G HA2 0.365 4.276 3.960 -0.081 0.000 0.291 132 G HA3 0.365 4.276 3.960 -0.081 0.000 0.291 132 G C 0.765 175.690 174.900 0.043 0.000 1.211 132 G CA -0.269 44.785 45.100 -0.076 0.000 0.950 132 G HN 0.926 nan 8.290 nan 0.000 0.504 133 E N -1.682 118.572 120.200 0.089 0.000 2.208 133 E HA -0.056 4.246 4.350 -0.081 0.000 0.193 133 E C 0.401 177.025 176.600 0.040 0.000 0.988 133 E CA 0.373 56.811 56.400 0.064 0.000 0.828 133 E CB -0.101 29.640 29.700 0.070 0.000 0.763 133 E HN 0.216 nan 8.360 nan 0.000 0.478 134 C N 2.307 121.630 119.300 0.038 0.000 2.364 134 C HA 0.333 4.745 4.460 -0.081 0.000 0.356 134 C C -0.100 174.918 174.990 0.046 0.000 1.201 134 C CA -1.132 57.902 59.018 0.027 0.000 2.227 134 C CB 0.791 28.532 27.740 0.002 0.000 2.387 134 C HN 0.330 nan 8.230 nan 0.000 0.546 135 D N 0.807 121.232 120.400 0.040 0.000 2.399 135 D HA 0.176 4.767 4.640 -0.081 0.000 0.241 135 D C -0.213 176.143 176.300 0.093 0.000 1.133 135 D CA 0.122 54.152 54.000 0.050 0.000 0.890 135 D CB 0.284 41.092 40.800 0.013 0.000 1.201 135 D HN 0.361 nan 8.370 nan 0.000 0.432 136 F N 3.246 123.136 119.950 -0.100 0.000 2.459 136 F HA 0.135 4.611 4.527 -0.086 0.000 0.346 136 F C -1.066 174.528 175.800 -0.344 0.000 1.128 136 F CA -1.983 55.915 58.000 -0.169 0.000 1.268 136 F CB 0.724 39.623 39.000 -0.169 0.000 1.161 136 F HN 0.217 nan 8.300 nan 0.000 0.583 137 P HA -0.136 nan 4.420 nan 0.000 0.219 137 P C -0.164 176.576 177.300 -0.933 0.000 1.146 137 P CA 1.638 63.814 63.100 -1.541 0.000 0.808 137 P CB 0.279 30.183 31.700 -2.994 0.000 0.779 138 I N -0.414 119.815 120.570 -0.570 0.000 2.410 138 I HA 0.166 4.287 4.170 -0.081 0.000 0.286 138 I C 1.289 177.411 176.117 0.008 0.000 1.009 138 I CA -0.416 60.758 61.300 -0.209 0.000 1.111 138 I CB 1.950 39.883 38.000 -0.112 0.000 1.262 138 I HN -0.302 nan 8.210 nan 0.000 0.443 139 L N 3.957 125.160 121.223 -0.034 0.000 2.592 139 L HA 0.303 4.595 4.340 -0.081 0.000 0.227 139 L C 0.046 176.903 176.870 -0.020 0.000 1.127 139 L CA 0.451 55.287 54.840 -0.007 0.000 0.884 139 L CB -0.200 41.844 42.059 -0.025 0.000 1.065 139 L HN 0.511 nan 8.230 nan 0.000 0.457 140 S N -0.410 115.275 115.700 -0.024 0.000 2.619 140 S HA 0.197 4.618 4.470 -0.081 0.000 0.280 140 S C -0.575 174.004 174.600 -0.036 0.000 1.150 140 S CA -0.754 57.428 58.200 -0.032 0.000 0.978 140 S CB 2.366 65.550 63.200 -0.027 0.000 1.041 140 S HN 0.140 nan 8.310 nan 0.000 0.485 141 E N 1.835 122.007 120.200 -0.046 0.000 2.442 141 E HA 0.345 4.646 4.350 -0.081 0.000 0.262 141 E C -0.432 176.142 176.600 -0.043 0.000 1.004 141 E CA -0.043 56.326 56.400 -0.051 0.000 0.928 141 E CB 0.404 30.069 29.700 -0.059 0.000 0.937 141 E HN 0.704 nan 8.360 nan 0.000 0.446 142 A N 3.172 125.963 122.820 -0.048 0.000 2.455 142 A HA 0.667 4.939 4.320 -0.081 0.000 0.300 142 A C -0.788 176.771 177.584 -0.042 0.000 1.040 142 A CA -0.197 51.813 52.037 -0.045 0.000 0.697 142 A CB 1.632 20.596 19.000 -0.060 0.000 1.265 142 A HN 0.724 nan 8.150 nan 0.000 0.407 143 A N 0.969 123.773 122.820 -0.027 0.000 2.287 143 A HA 0.699 4.970 4.320 -0.081 0.000 0.273 143 A C -0.287 177.286 177.584 -0.018 0.000 1.091 143 A CA -0.292 51.735 52.037 -0.017 0.000 0.817 143 A CB 0.517 19.513 19.000 -0.006 0.000 1.069 143 A HN 1.369 nan 8.150 nan 0.000 0.492 144 V N 1.114 121.024 119.914 -0.007 0.000 2.588 144 V HA 0.433 4.504 4.120 -0.081 0.000 0.304 144 V C -0.185 175.914 176.094 0.009 0.000 1.042 144 V CA -0.483 61.814 62.300 -0.005 0.000 0.877 144 V CB 1.633 33.448 31.823 -0.012 0.000 0.996 144 V HN 0.978 nan 8.190 nan 0.000 0.425 145 E N 7.256 127.463 120.200 0.010 0.000 2.149 145 E HA 0.413 4.714 4.350 -0.081 0.000 0.255 145 E C -2.701 173.904 176.600 0.007 0.000 0.888 145 E CA -1.932 54.472 56.400 0.007 0.000 0.742 145 E CB 2.142 31.845 29.700 0.005 0.000 1.164 145 E HN 0.461 nan 8.360 nan 0.000 0.422 146 P HA 0.114 nan 4.420 nan 0.000 0.279 146 P C -0.689 176.594 177.300 -0.029 0.000 1.239 146 P CA -0.400 62.697 63.100 -0.005 0.000 0.789 146 P CB 1.532 33.235 31.700 0.005 0.000 0.933 147 V N 3.520 123.400 119.914 -0.055 0.000 2.567 147 V HA 0.238 4.310 4.120 -0.081 0.000 0.298 147 V C 0.407 176.401 176.094 -0.165 0.000 1.047 147 V CA -0.882 61.365 62.300 -0.088 0.000 0.880 147 V CB 1.650 33.427 31.823 -0.076 0.000 1.009 147 V HN 0.531 nan 8.190 nan 0.000 0.429 148 K N 2.769 123.071 120.400 -0.162 0.000 2.401 148 K HA 0.498 4.769 4.320 -0.081 0.000 0.278 148 K C 0.086 176.496 176.600 -0.317 0.000 1.018 148 K CA 0.428 56.578 56.287 -0.229 0.000 0.981 148 K CB 0.735 33.146 32.500 -0.149 0.000 0.933 148 K HN 0.780 nan 8.250 nan 0.000 0.477 149 S N 1.662 117.041 115.700 -0.536 0.000 2.819 149 S HA 0.579 5.001 4.470 -0.081 0.000 0.299 149 S C -1.746 172.582 174.600 -0.453 0.000 1.192 149 S CA -0.728 57.140 58.200 -0.553 0.000 0.847 149 S CB 1.695 64.441 63.200 -0.757 0.000 1.224 149 S HN 0.608 nan 8.310 nan 0.000 0.537 150 S N 0.063 115.656 115.700 -0.178 0.000 2.556 150 S HA 0.691 5.112 4.470 -0.081 0.000 0.271 150 S C -2.228 172.490 174.600 0.196 0.000 1.135 150 S CA -0.463 57.786 58.200 0.082 0.000 0.858 150 S CB 1.294 64.501 63.200 0.012 0.000 1.114 150 S HN 0.796 nan 8.310 nan 0.000 0.468 151 E N 2.443 122.769 120.200 0.211 0.000 2.375 151 E HA 0.382 4.683 4.350 -0.081 0.000 0.280 151 E C -1.272 175.430 176.600 0.169 0.000 0.972 151 E CA -1.041 55.383 56.400 0.040 0.000 0.782 151 E CB 0.507 30.237 29.700 0.050 0.000 1.229 151 E HN 0.516 nan 8.360 nan 0.000 0.439 152 W N 1.443 122.805 121.300 0.104 0.000 2.129 152 W HA 0.341 4.952 4.660 -0.081 0.000 0.349 152 W C 0.764 177.174 176.519 -0.181 0.000 1.279 152 W CA -1.160 56.178 57.345 -0.013 0.000 1.306 152 W CB 0.452 29.884 29.460 -0.046 0.000 1.140 152 W HN 0.356 nan 8.180 nan 0.000 0.613 153 V N 3.702 123.400 119.914 -0.360 0.000 2.694 153 V HA -0.007 4.065 4.120 -0.081 0.000 0.306 153 V C 0.108 176.085 176.094 -0.195 0.000 1.054 153 V CA 0.023 61.693 62.300 -1.050 0.000 1.161 153 V CB -0.059 31.159 31.823 -1.007 0.000 0.916 153 V HN 0.350 nan 8.190 nan 0.000 0.490 154 L N 9.026 130.140 121.223 -0.183 0.000 2.325 154 L HA 0.455 4.746 4.340 -0.081 0.000 0.279 154 L C -1.200 175.604 176.870 -0.111 0.000 1.054 154 L CA -1.642 53.165 54.840 -0.054 0.000 0.804 154 L CB 1.719 43.745 42.059 -0.055 0.000 1.200 154 L HN 0.508 nan 8.230 nan 0.000 0.436 155 P HA -0.105 nan 4.420 nan 0.000 0.230 155 P C 1.067 178.291 177.300 -0.126 0.000 1.158 155 P CA 0.962 63.616 63.100 -0.743 0.000 0.769 155 P CB -0.035 31.118 31.700 -0.912 0.000 0.807 156 T N -4.706 109.826 114.554 -0.037 0.000 3.067 156 T HA -0.004 4.298 4.350 -0.081 0.000 0.261 156 T C 0.777 175.682 174.700 0.340 0.000 1.110 156 T CA 0.121 62.333 62.100 0.188 0.000 1.113 156 T CB -0.410 68.525 68.868 0.112 0.000 0.917 156 T HN 0.012 nan 8.240 nan 0.000 0.499 157 D N 1.008 121.570 120.400 0.270 0.000 2.225 157 D HA 0.150 4.741 4.640 -0.081 0.000 0.248 157 D C 0.918 177.442 176.300 0.373 0.000 1.096 157 D CA -0.972 53.264 54.000 0.392 0.000 0.863 157 D CB 1.121 42.128 40.800 0.345 0.000 1.156 157 D HN 0.319 nan 8.370 nan 0.000 0.450 158 F N 2.837 122.876 119.950 0.147 0.000 2.373 158 F HA -0.152 4.327 4.527 -0.080 0.000 0.300 158 F C 1.534 177.405 175.800 0.118 0.000 1.080 158 F CA 0.708 58.759 58.000 0.085 0.000 1.417 158 F CB -0.159 38.812 39.000 -0.049 0.000 1.070 158 F HN 0.340 nan 8.300 nan 0.000 0.546 159 Q N -0.190 119.384 119.800 -0.377 0.000 2.436 159 Q HA -0.079 4.212 4.340 -0.081 0.000 0.209 159 Q C 1.777 177.769 176.000 -0.014 0.000 0.965 159 Q CA 0.892 56.472 55.803 -0.372 0.000 0.910 159 Q CB -0.361 28.302 28.738 -0.125 0.000 0.980 159 Q HN 0.589 nan 8.270 nan 0.000 0.491 160 F N 2.066 121.990 119.950 -0.043 0.000 2.095 160 F HA -0.243 4.235 4.527 -0.081 0.000 0.298 160 F C 1.705 177.452 175.800 -0.089 0.000 1.104 160 F CA 1.761 59.738 58.000 -0.038 0.000 1.232 160 F CB 0.167 39.155 39.000 -0.019 0.000 0.987 160 F HN -0.004 nan 8.300 nan 0.000 0.475 161 E N -0.156 120.090 120.200 0.076 0.000 2.209 161 E HA -0.243 4.058 4.350 -0.081 0.000 0.196 161 E C 2.116 178.621 176.600 -0.159 0.000 0.993 161 E CA 1.476 57.857 56.400 -0.031 0.000 0.819 161 E CB -0.257 29.481 29.700 0.063 0.000 0.745 161 E HN 0.595 nan 8.360 nan 0.000 0.477 162 Q N -0.991 118.675 119.800 -0.223 0.000 2.083 162 Q HA -0.125 4.166 4.340 -0.081 0.000 0.198 162 Q C 1.567 177.335 176.000 -0.387 0.000 0.969 162 Q CA 1.111 56.722 55.803 -0.320 0.000 0.838 162 Q CB -0.107 28.368 28.738 -0.438 0.000 0.900 162 Q HN 0.395 nan 8.270 nan 0.000 0.436 163 Y N 0.428 120.541 120.300 -0.311 0.000 2.200 163 Y HA -0.163 4.338 4.550 -0.082 0.000 0.290 163 Y C 2.765 178.436 175.900 -0.382 0.000 1.137 163 Y CA 1.601 59.496 58.100 -0.340 0.000 1.163 163 Y CB -0.349 37.849 38.460 -0.436 0.000 0.988 163 Y HN 0.235 nan 8.280 nan 0.000 0.518 164 T N -2.863 111.449 114.554 -0.404 0.000 3.081 164 T HA 0.427 4.729 4.350 -0.081 0.000 0.255 164 T C 1.220 175.814 174.700 -0.177 0.000 1.113 164 T CA 0.365 62.212 62.100 -0.422 0.000 1.082 164 T CB -0.580 67.716 68.868 -0.954 0.000 0.939 164 T HN 0.502 nan 8.240 nan 0.000 0.506 171 F N 1.020 120.888 119.950 -0.137 0.000 2.075 171 F HA -0.068 4.410 4.527 -0.081 0.000 0.297 171 F C 1.716 177.139 175.800 -0.628 0.000 1.113 171 F CA 1.940 59.726 58.000 -0.356 0.000 1.218 171 F CB -0.113 38.681 39.000 -0.344 0.000 0.984 171 F HN 0.055 nan 8.300 nan 0.000 0.472 172 F N 0.083 119.974 119.950 -0.098 0.000 2.456 172 F HA 0.142 4.621 4.527 -0.081 0.000 0.298 172 F C 2.549 178.179 175.800 -0.282 0.000 1.104 172 F CA 0.859 58.759 58.000 -0.166 0.000 1.435 172 F CB -1.206 37.945 39.000 0.251 0.000 1.078 172 F HN 0.024 nan 8.300 nan 0.000 0.546 173 G N 0.040 108.785 108.800 -0.091 0.000 2.470 173 G HA2 -0.233 3.679 3.960 -0.081 0.000 0.220 173 G HA3 -0.233 3.679 3.960 -0.081 0.000 0.220 173 G C 1.514 176.297 174.900 -0.196 0.000 1.121 173 G CA 0.645 45.695 45.100 -0.083 0.000 0.766 173 G HN 0.508 nan 8.290 nan 0.000 0.553 174 Q N -0.580 118.944 119.800 -0.461 0.000 2.436 174 Q HA 0.051 4.342 4.340 -0.081 0.000 0.209 174 Q C 1.163 176.987 176.000 -0.293 0.000 0.965 174 Q CA 0.519 56.063 55.803 -0.432 0.000 0.910 174 Q CB -0.290 28.102 28.738 -0.575 0.000 0.980 174 Q HN 0.428 nan 8.270 nan 0.000 0.491 175 F N 1.303 121.221 119.950 -0.054 0.000 2.732 175 F HA 0.351 4.829 4.527 -0.081 0.000 0.303 175 F C 1.748 177.560 175.800 0.019 0.000 1.110 175 F CA -0.034 57.961 58.000 -0.008 0.000 1.355 175 F CB -0.438 38.584 39.000 0.036 0.000 1.081 175 F HN 0.249 nan 8.300 nan 0.000 0.565 176 G N 1.211 110.091 108.800 0.133 0.000 2.651 176 G HA2 -0.409 3.502 3.960 -0.081 0.000 0.315 176 G HA3 -0.409 3.502 3.960 -0.081 0.000 0.315 176 G C 1.263 176.227 174.900 0.107 0.000 1.258 176 G CA 0.729 45.884 45.100 0.093 0.000 1.002 176 G HN 0.380 nan 8.290 nan 0.000 0.551 177 E N 1.109 121.359 120.200 0.084 0.000 2.401 177 E HA -0.049 4.252 4.350 -0.081 0.000 0.199 177 E C 1.354 178.007 176.600 0.090 0.000 1.023 177 E CA 1.006 57.450 56.400 0.073 0.000 0.859 177 E CB -0.071 29.660 29.700 0.053 0.000 0.780 177 E HN 0.525 nan 8.360 nan 0.000 0.523 178 D N 0.439 120.913 120.400 0.123 0.000 2.339 178 D HA -0.064 4.527 4.640 -0.081 0.000 0.217 178 D C 1.500 177.912 176.300 0.187 0.000 1.050 178 D CA 0.135 54.209 54.000 0.122 0.000 0.856 178 D CB 0.173 41.026 40.800 0.088 0.000 0.922 178 D HN 0.292 nan 8.370 nan 0.000 0.518 179 E N 1.893 122.242 120.200 0.248 0.000 2.065 179 E HA -0.268 4.034 4.350 -0.081 0.000 0.201 179 E C 1.431 178.172 176.600 0.236 0.000 1.016 179 E CA 1.451 58.049 56.400 0.331 0.000 0.818 179 E CB 0.164 30.004 29.700 0.233 0.000 0.749 179 E HN 0.265 nan 8.360 nan 0.000 0.453 180 E N 0.030 120.308 120.200 0.131 0.000 2.072 180 E HA -0.176 4.125 4.350 -0.081 0.000 0.191 180 E C 1.971 178.635 176.600 0.106 0.000 0.985 180 E CA 1.217 57.672 56.400 0.092 0.000 0.801 180 E CB -0.009 29.722 29.700 0.051 0.000 0.750 180 E HN 0.334 nan 8.360 nan 0.000 0.452 181 D N 0.634 121.090 120.400 0.093 0.000 2.117 181 D HA -0.129 4.463 4.640 -0.081 0.000 0.197 181 D C 1.982 178.331 176.300 0.081 0.000 0.987 181 D CA 0.857 54.901 54.000 0.074 0.000 0.829 181 D CB -0.126 40.710 40.800 0.061 0.000 0.961 181 D HN 0.182 nan 8.370 nan 0.000 0.460 182 I N -0.082 120.555 120.570 0.110 0.000 2.142 182 I HA -0.296 3.825 4.170 -0.081 0.000 0.240 182 I C 2.367 178.557 176.117 0.121 0.000 1.078 182 I CA 0.941 62.313 61.300 0.121 0.000 1.343 182 I CB -0.308 37.759 38.000 0.111 0.000 1.046 182 I HN -0.011 nan 8.210 nan 0.000 0.405 183 Y N 2.380 122.625 120.300 -0.091 0.000 2.128 183 Y HA -0.320 4.181 4.550 -0.082 0.000 0.284 183 Y C 2.461 178.230 175.900 -0.219 0.000 1.154 183 Y CA 1.922 59.740 58.100 -0.471 0.000 1.149 183 Y CB -0.339 37.697 38.460 -0.707 0.000 0.976 183 Y HN 0.200 nan 8.280 nan 0.000 0.505 184 N N 0.514 119.211 118.700 -0.006 0.000 2.120 184 N HA -0.208 4.483 4.740 -0.081 0.000 0.188 184 N C 1.882 177.349 175.510 -0.072 0.000 1.024 184 N CA 1.621 54.650 53.050 -0.034 0.000 0.852 184 N CB -0.555 37.961 38.487 0.049 0.000 1.003 184 N HN 0.625 nan 8.380 nan 0.000 0.424 185 E N 0.889 121.076 120.200 -0.021 0.000 2.051 185 E HA -0.107 4.194 4.350 -0.081 0.000 0.192 185 E C 1.986 178.591 176.600 0.008 0.000 0.991 185 E CA 0.705 57.117 56.400 0.020 0.000 0.799 185 E CB -0.028 29.720 29.700 0.079 0.000 0.748 185 E HN 0.254 nan 8.360 nan 0.000 0.449 186 L N 0.357 121.562 121.223 -0.030 0.000 2.046 186 L HA -0.164 4.127 4.340 -0.081 0.000 0.208 186 L C 2.719 179.519 176.870 -0.117 0.000 1.077 186 L CA 1.136 55.964 54.840 -0.020 0.000 0.747 186 L CB -0.530 41.519 42.059 -0.017 0.000 0.896 186 L HN 0.221 nan 8.230 nan 0.000 0.432 187 A N -0.129 122.509 122.820 -0.303 0.000 1.930 187 A HA -0.203 4.068 4.320 -0.081 0.000 0.217 187 A C 2.112 179.727 177.584 0.052 0.000 1.175 187 A CA 1.507 53.405 52.037 -0.231 0.000 0.627 187 A CB -0.409 18.344 19.000 -0.411 0.000 0.815 187 A HN 0.436 nan 8.150 nan 0.000 0.443 188 E N 0.066 120.279 120.200 0.021 0.000 2.347 188 E HA -0.099 4.203 4.350 -0.081 0.000 0.196 188 E C 1.042 177.695 176.600 0.089 0.000 1.008 188 E CA 0.449 56.884 56.400 0.059 0.000 0.852 188 E CB -0.083 29.600 29.700 -0.029 0.000 0.783 188 E HN 0.491 nan 8.360 nan 0.000 0.505 189 N N 0.409 119.147 118.700 0.063 0.000 2.512 189 N HA -0.054 4.637 4.740 -0.081 0.000 0.183 189 N C 0.836 176.371 175.510 0.041 0.000 1.073 189 N CA 0.681 53.757 53.050 0.044 0.000 0.911 189 N CB 0.010 38.519 38.487 0.036 0.000 0.964 189 N HN 0.139 nan 8.380 nan 0.000 0.447 190 G N -0.636 108.216 108.800 0.087 0.000 2.783 190 G HA2 0.451 4.362 3.960 -0.081 0.000 0.182 190 G HA3 0.451 4.362 3.960 -0.081 0.000 0.182 190 G C -0.277 174.691 174.900 0.115 0.000 1.516 190 G CA -0.380 44.719 45.100 -0.003 0.000 1.079 190 G HN 0.092 nan 8.290 nan 0.000 0.573 191 F N -1.505 118.360 119.950 -0.142 0.000 2.183 191 F HA 0.141 4.618 4.527 -0.082 0.000 0.318 191 F C 1.198 176.894 175.800 -0.173 0.000 0.129 191 F CA 1.913 59.822 58.000 -0.152 0.000 0.912 191 F CB -1.207 37.721 39.000 -0.119 0.000 4.134 191 F HN 2.026 nan 8.300 nan 0.000 0.137 192 G N -0.596 108.194 108.800 -0.017 0.000 2.795 192 G HA2 -0.024 3.887 3.960 -0.081 0.000 0.664 192 G HA3 -0.024 3.887 3.960 -0.081 0.000 0.664 192 G C -1.213 173.530 174.900 -0.263 0.000 1.381 192 G CA -0.341 44.617 45.100 -0.236 0.000 0.853 192 G HN 1.223 nan 8.290 nan 0.000 0.545 193 H N 0.802 119.875 119.070 0.005 0.000 2.502 193 H HA 0.656 5.164 4.556 -0.081 0.000 0.327 193 H C 0.730 176.058 175.328 -0.001 0.000 1.099 193 H CA 0.255 56.290 56.048 -0.021 0.000 1.323 193 H CB 1.410 31.169 29.762 -0.005 0.000 1.450 193 H HN 0.810 nan 8.280 nan 0.000 0.502 194 K N 1.617 122.068 120.400 0.085 0.000 2.615 194 K HA 0.498 4.769 4.320 -0.081 0.000 0.291 194 K C -1.832 174.795 176.600 0.045 0.000 1.017 194 K CA -0.843 55.499 56.287 0.092 0.000 0.882 194 K CB 1.564 34.112 32.500 0.080 0.000 1.522 194 K HN 0.429 nan 8.250 nan 0.000 0.412 195 I N 1.447 122.071 120.570 0.091 0.000 2.436 195 I HA 0.507 4.629 4.170 -0.081 0.000 0.289 195 I C 0.388 176.553 176.117 0.081 0.000 1.010 195 I CA 0.133 61.477 61.300 0.074 0.000 1.098 195 I CB 1.469 39.502 38.000 0.054 0.000 1.266 195 I HN 1.070 nan 8.210 nan 0.000 0.434 196 G N 4.011 112.881 108.800 0.117 0.000 2.693 196 G HA2 0.243 4.154 3.960 -0.081 0.000 0.226 196 G HA3 0.243 4.154 3.960 -0.081 0.000 0.226 196 G C 0.192 175.097 174.900 0.007 0.000 1.354 196 G CA -0.159 45.018 45.100 0.128 0.000 0.873 196 G HN 1.614 nan 8.290 nan 0.000 0.562 197 G N -2.153 106.613 108.800 -0.057 0.000 2.542 197 G HA2 0.220 4.131 3.960 -0.081 0.000 0.235 197 G HA3 0.220 4.131 3.960 -0.081 0.000 0.235 197 G C -0.163 174.522 174.900 -0.358 0.000 1.286 197 G CA 0.649 45.587 45.100 -0.271 0.000 0.904 197 G HN 1.886 nan 8.290 nan 0.000 0.577 198 Y N 0.514 120.743 120.300 -0.118 0.000 2.528 198 Y HA 0.677 5.178 4.550 -0.081 0.000 0.335 198 Y C 1.010 176.855 175.900 -0.092 0.000 1.093 198 Y CA 0.096 58.185 58.100 -0.020 0.000 1.134 198 Y CB 1.854 40.317 38.460 0.005 0.000 1.253 198 Y HN 1.022 nan 8.280 nan 0.000 0.478 199 A N 1.154 124.081 122.820 0.178 0.000 2.316 199 A HA 0.699 4.970 4.320 -0.081 0.000 0.284 199 A C -0.499 176.823 177.584 -0.438 0.000 1.115 199 A CA -0.389 51.578 52.037 -0.116 0.000 0.812 199 A CB 0.288 19.340 19.000 0.088 0.000 1.064 199 A HN 0.629 nan 8.150 nan 0.000 0.489 200 S N 0.091 115.286 115.700 -0.840 0.000 2.532 200 S HA 0.853 5.274 4.470 -0.081 0.000 0.301 200 S C -1.202 172.665 174.600 -1.221 0.000 1.083 200 S CA -0.153 57.439 58.200 -1.014 0.000 1.025 200 S CB 0.708 62.994 63.200 -1.523 0.000 1.056 200 S HN 0.477 nan 8.310 nan 0.000 0.494 201 F N -0.089 119.713 119.950 -0.247 0.000 2.631 201 F HA 0.357 4.835 4.527 -0.082 0.000 0.308 201 F C 1.379 177.265 175.800 0.144 0.000 1.097 201 F CA -0.965 57.012 58.000 -0.037 0.000 0.952 201 F CB 1.623 40.619 39.000 -0.007 0.000 1.307 201 F HN 0.617 nan 8.300 nan 0.000 0.450 202 T N -2.884 111.895 114.554 0.376 0.000 3.051 202 T HA 0.129 4.431 4.350 -0.081 0.000 0.255 202 T C 0.745 175.591 174.700 0.242 0.000 1.085 202 T CA 0.591 62.890 62.100 0.332 0.000 1.109 202 T CB 0.200 69.229 68.868 0.269 0.000 0.921 202 T HN 0.419 nan 8.240 nan 0.000 0.488 203 Q N 0.475 120.408 119.800 0.222 0.000 3.081 203 Q HA 0.392 4.683 4.340 -0.081 0.000 0.219 203 Q C -0.202 175.901 176.000 0.171 0.000 1.169 203 Q CA -0.275 55.613 55.803 0.141 0.000 0.309 203 Q CB -0.080 28.693 28.738 0.059 0.000 5.821 203 Q HN 0.626 nan 8.270 nan 0.000 0.320 204 H N 0.963 119.980 119.070 -0.089 0.000 2.524 204 H HA 0.159 4.667 4.556 -0.081 0.000 0.353 204 H C -0.875 174.118 175.328 -0.558 0.000 1.136 204 H CA -0.654 55.280 56.048 -0.191 0.000 1.193 204 H CB 1.660 31.337 29.762 -0.142 0.000 1.558 204 H HN 0.336 nan 8.280 nan 0.000 0.515 205 D N 5.061 124.832 120.400 -1.048 0.000 2.450 205 D HA -0.022 4.569 4.640 -0.081 0.000 0.247 205 D C -1.586 174.007 176.300 -1.179 0.000 1.162 205 D CA -1.284 51.792 54.000 -1.540 0.000 0.879 205 D CB 1.456 41.815 40.800 -0.735 0.000 1.163 205 D HN 0.459 nan 8.370 nan 0.000 0.472 206 P HA 0.061 nan 4.420 nan 0.000 0.249 206 P C 0.781 177.838 177.300 -0.405 0.000 1.229 206 P CA 0.193 62.966 63.100 -0.546 0.000 0.788 206 P CB 0.459 31.915 31.700 -0.406 0.000 1.072 207 R N 0.182 120.290 120.500 -0.654 0.000 2.200 207 R HA 0.004 4.296 4.340 -0.081 0.000 0.208 207 R C 2.286 178.098 176.300 -0.813 0.000 1.033 207 R CA 0.419 56.087 56.100 -0.720 0.000 1.000 207 R CB -0.381 29.211 30.300 -1.179 0.000 0.906 207 R HN 0.230 nan 8.270 nan 0.000 0.462 208 E N 0.343 120.082 120.200 -0.769 0.000 2.113 208 E HA -0.280 4.021 4.350 -0.081 0.000 0.210 208 E C 0.859 177.162 176.600 -0.495 0.000 1.040 208 E CA 1.911 57.999 56.400 -0.520 0.000 0.847 208 E CB -0.007 29.485 29.700 -0.347 0.000 0.755 208 E HN 0.392 nan 8.360 nan 0.000 0.459 209 Y N -1.421 118.762 120.300 -0.195 0.000 2.422 209 Y HA 0.324 4.825 4.550 -0.082 0.000 0.291 209 Y C 2.063 177.812 175.900 -0.251 0.000 1.144 209 Y CA 0.470 58.472 58.100 -0.164 0.000 1.208 209 Y CB -0.279 38.100 38.460 -0.136 0.000 1.195 209 Y HN 0.125 nan 8.280 nan 0.000 0.535 210 A N -0.829 121.859 122.820 -0.220 0.000 2.014 210 A HA -0.064 4.207 4.320 -0.081 0.000 0.218 210 A C 0.010 177.030 177.584 -0.941 0.000 1.163 210 A CA 1.313 52.967 52.037 -0.639 0.000 0.652 210 A CB -0.726 17.735 19.000 -0.898 0.000 0.808 210 A HN 0.535 nan 8.150 nan 0.000 0.449 211 Y N -0.696 119.487 120.300 -0.195 0.000 2.624 211 Y HA 0.204 4.705 4.550 -0.081 0.000 0.302 211 Y C 1.108 176.936 175.900 -0.119 0.000 0.939 211 Y CA -0.600 57.401 58.100 -0.165 0.000 1.116 211 Y CB 0.036 38.253 38.460 -0.405 0.000 1.173 211 Y HN 0.371 nan 8.280 nan 0.000 0.631 212 K N -0.634 119.763 120.400 -0.004 0.000 2.280 212 K HA -0.102 4.169 4.320 -0.081 0.000 0.202 212 K C 0.565 177.308 176.600 0.238 0.000 1.047 212 K CA 1.621 57.937 56.287 0.048 0.000 0.942 212 K CB 0.254 32.792 32.500 0.062 0.000 0.739 212 K HN 0.232 nan 8.250 nan 0.000 0.457 213 E N 0.881 121.216 120.200 0.225 0.000 2.474 213 E HA -0.018 4.283 4.350 -0.081 0.000 0.194 213 E C -0.124 176.555 176.600 0.133 0.000 1.041 213 E CA 0.360 56.857 56.400 0.162 0.000 0.874 213 E CB 0.072 29.817 29.700 0.076 0.000 0.914 213 E HN 0.510 nan 8.360 nan 0.000 0.498 214 H N 0.716 119.876 119.070 0.149 0.000 2.983 214 H HA 0.052 4.559 4.556 -0.081 0.000 0.222 214 H C 1.212 176.681 175.328 0.236 0.000 1.828 214 H CA 0.372 56.525 56.048 0.175 0.000 1.309 214 H CB -0.397 29.449 29.762 0.140 0.000 1.644 214 H HN 0.011 nan 8.280 nan 0.000 0.561 215 T N -2.427 112.306 114.554 0.298 0.000 3.113 215 T HA 0.140 4.441 4.350 -0.081 0.000 0.256 215 T C 0.911 175.787 174.700 0.293 0.000 1.131 215 T CA 0.233 62.526 62.100 0.323 0.000 1.074 215 T CB 0.285 69.281 68.868 0.213 0.000 0.944 215 T HN 0.219 nan 8.240 nan 0.000 0.516 219 L N 0.559 121.758 121.223 -0.040 0.000 2.591 219 L HA 0.509 4.800 4.340 -0.081 0.000 0.257 219 L C -1.655 175.100 176.870 -0.192 0.000 0.935 219 L CA 0.164 54.912 54.840 -0.153 0.000 0.873 219 L CB 1.942 43.728 42.059 -0.454 0.000 1.397 219 L HN 0.090 nan 8.230 nan 0.000 0.414 220 Q N 4.209 123.906 119.800 -0.172 0.000 2.304 220 Q HA 0.721 5.012 4.340 -0.081 0.000 0.270 220 Q C -1.897 174.040 176.000 -0.106 0.000 1.035 220 Q CA -0.558 55.118 55.803 -0.210 0.000 0.781 220 Q CB 1.873 30.467 28.738 -0.239 0.000 1.261 220 Q HN 0.737 nan 8.270 nan 0.000 0.444 221 I N 3.183 123.665 120.570 -0.146 0.000 2.410 221 I HA 0.309 4.430 4.170 -0.081 0.000 0.286 221 I C -0.601 175.500 176.117 -0.026 0.000 1.009 221 I CA -0.793 60.530 61.300 0.039 0.000 1.111 221 I CB 1.656 39.669 38.000 0.022 0.000 1.262 221 I HN 0.621 nan 8.210 nan 0.000 0.443 222 D N 3.725 124.274 120.400 0.248 0.000 2.387 222 D HA 0.326 4.918 4.640 -0.081 0.000 0.255 222 D C -0.192 176.295 176.300 0.311 0.000 1.081 222 D CA -0.124 53.937 54.000 0.101 0.000 0.994 222 D CB 1.600 42.378 40.800 -0.037 0.000 1.127 222 D HN 0.306 nan 8.370 nan 0.000 0.513 223 S N 0.886 116.765 115.700 0.299 0.000 2.562 223 S HA 0.274 4.696 4.470 -0.081 0.000 0.281 223 S C -0.498 174.229 174.600 0.211 0.000 1.333 223 S CA -0.083 58.310 58.200 0.322 0.000 1.052 223 S CB 0.398 63.748 63.200 0.251 0.000 0.884 223 S HN 0.430 nan 8.310 nan 0.000 0.506 224 D N 0.589 121.103 120.400 0.190 0.000 2.419 224 D HA 0.135 4.726 4.640 -0.081 0.000 0.219 224 D C -0.241 176.117 176.300 0.098 0.000 1.349 224 D CA -0.435 53.657 54.000 0.154 0.000 0.964 224 D CB 0.795 41.771 40.800 0.293 0.000 1.463 224 D HN 0.308 nan 8.370 nan 0.000 0.573 225 D N 1.909 122.345 120.400 0.061 0.000 2.309 225 D HA -0.126 4.465 4.640 -0.081 0.000 0.212 225 D C 0.704 177.024 176.300 0.033 0.000 0.968 225 D CA 0.737 54.759 54.000 0.037 0.000 0.882 225 D CB 0.458 41.273 40.800 0.025 0.000 0.918 225 D HN 0.474 nan 8.370 nan 0.000 0.503 226 D N 0.262 120.691 120.400 0.048 0.000 2.178 226 D HA -0.082 4.509 4.640 -0.081 0.000 0.201 226 D C 1.788 178.105 176.300 0.028 0.000 0.980 226 D CA 0.664 54.688 54.000 0.039 0.000 0.842 226 D CB 0.056 40.889 40.800 0.055 0.000 0.948 226 D HN 0.470 nan 8.370 nan 0.000 0.472 227 I N -4.144 116.445 120.570 0.032 0.000 3.833 227 I HA 0.248 4.369 4.170 -0.081 0.000 0.328 227 I C -0.905 175.207 176.117 -0.007 0.000 1.554 227 I CA -0.322 60.981 61.300 0.005 0.000 1.116 227 I CB 0.495 38.487 38.000 -0.013 0.000 1.182 227 I HN -0.328 nan 8.210 nan 0.000 0.459 228 D N 1.992 122.391 120.400 -0.001 0.000 2.723 228 D HA -0.186 4.405 4.640 -0.081 0.000 0.236 228 D C 0.376 176.646 176.300 -0.050 0.000 1.138 228 D CA 1.212 55.200 54.000 -0.020 0.000 0.676 228 D CB -0.809 39.975 40.800 -0.027 0.000 1.069 228 D HN 0.627 nan 8.370 nan 0.000 0.430 232 G N 1.716 110.696 108.800 0.300 0.000 2.611 232 G HA2 -0.354 3.557 3.960 -0.081 0.000 0.301 232 G HA3 -0.354 3.557 3.960 -0.081 0.000 0.301 232 G C -0.064 174.998 174.900 0.270 0.000 1.233 232 G CA 0.849 46.164 45.100 0.358 0.000 0.993 232 G HN 0.504 nan 8.290 nan 0.000 0.553 233 D N 1.743 122.314 120.400 0.284 0.000 2.517 233 D HA 0.406 4.997 4.640 -0.081 0.000 0.220 233 D C 1.301 177.719 176.300 0.197 0.000 1.158 233 D CA 0.655 54.770 54.000 0.192 0.000 0.992 233 D CB -0.560 40.332 40.800 0.153 0.000 1.058 233 D HN 1.254 nan 8.370 nan 0.000 0.516 234 V N 2.230 122.255 119.914 0.185 0.000 5.616 234 V HA -0.234 3.837 4.120 -0.081 0.000 0.301 234 V C 1.268 177.500 176.094 0.230 0.000 0.564 234 V CA 0.948 63.350 62.300 0.170 0.000 0.653 234 V CB -2.033 29.846 31.823 0.093 0.000 0.372 234 V HN 0.543 nan 8.190 nan 0.000 1.029 235 G N -0.817 108.194 108.800 0.353 0.000 2.531 235 G HA2 0.781 4.692 3.960 -0.081 0.000 0.281 235 G HA3 0.781 4.692 3.960 -0.081 0.000 0.281 235 G C -0.617 174.469 174.900 0.311 0.000 1.382 235 G CA -0.214 45.130 45.100 0.408 0.000 1.045 235 G HN 0.776 nan 8.290 nan 0.000 0.533 236 I N -1.396 119.284 120.570 0.184 0.000 2.775 236 I HA 0.633 4.754 4.170 -0.081 0.000 0.295 236 I C -0.720 175.165 176.117 -0.386 0.000 1.287 236 I CA -0.936 60.264 61.300 -0.166 0.000 1.029 236 I CB 2.070 40.045 38.000 -0.042 0.000 1.282 236 I HN 0.730 nan 8.210 nan 0.000 0.426 237 A N 4.551 126.860 122.820 -0.851 0.000 2.355 237 A HA 0.919 5.190 4.320 -0.081 0.000 0.324 237 A C -1.454 175.797 177.584 -0.554 0.000 1.117 237 A CA -0.507 51.040 52.037 -0.817 0.000 0.785 237 A CB 1.231 19.248 19.000 -1.639 0.000 1.254 237 A HN 0.783 nan 8.150 nan 0.000 0.453 238 N N -0.641 117.757 118.700 -0.504 0.000 2.591 238 N HA 0.698 5.390 4.740 -0.081 0.000 0.263 238 N C -1.573 173.480 175.510 -0.761 0.000 1.308 238 N CA -0.602 52.117 53.050 -0.551 0.000 0.837 238 N CB 0.794 38.962 38.487 -0.532 0.000 1.548 238 N HN 0.325 nan 8.380 nan 0.000 0.493 239 F N 0.032 119.633 119.950 -0.581 0.000 2.540 239 F HA 0.680 5.157 4.527 -0.084 0.000 0.317 239 F C -0.868 174.629 175.800 -0.506 0.000 1.104 239 F CA -0.655 57.174 58.000 -0.285 0.000 0.913 239 F CB 1.405 40.385 39.000 -0.033 0.000 1.170 239 F HN 0.330 nan 8.300 nan 0.000 0.450 240 F N 3.147 123.312 119.950 0.358 0.000 2.593 240 F HA 0.756 5.234 4.527 -0.082 0.000 0.320 240 F C -0.497 175.540 175.800 0.394 0.000 1.060 240 F CA -1.080 57.115 58.000 0.325 0.000 0.940 240 F CB 2.164 41.322 39.000 0.263 0.000 1.268 240 F HN 0.297 nan 8.300 nan 0.000 0.475 241 I N 0.276 121.109 120.570 0.438 0.000 2.994 241 I HA 0.483 4.604 4.170 -0.081 0.000 0.306 241 I C -0.682 175.405 176.117 -0.050 0.000 1.195 241 I CA -0.544 60.861 61.300 0.175 0.000 1.001 241 I CB 2.528 40.585 38.000 0.095 0.000 1.244 241 I HN 0.755 nan 8.210 nan 0.000 0.437 242 T N 1.956 116.341 114.554 -0.282 0.000 2.913 242 T HA 0.432 4.734 4.350 -0.081 0.000 0.287 242 T C -2.222 172.387 174.700 -0.151 0.000 1.008 242 T CA -1.464 60.492 62.100 -0.241 0.000 1.067 242 T CB 1.413 70.106 68.868 -0.293 0.000 0.996 242 T HN 0.353 nan 8.240 nan 0.000 0.513 243 P HA -0.065 nan 4.420 nan 0.000 0.216 243 P C 1.422 178.646 177.300 -0.126 0.000 1.150 243 P CA 1.065 64.104 63.100 -0.100 0.000 0.837 243 P CB 0.113 31.780 31.700 -0.055 0.000 0.786 244 E N -0.524 119.609 120.200 -0.112 0.000 2.058 244 E HA -0.197 4.104 4.350 -0.081 0.000 0.194 244 E C 1.583 178.094 176.600 -0.150 0.000 0.997 244 E CA 1.221 57.556 56.400 -0.109 0.000 0.801 244 E CB -0.493 29.157 29.700 -0.082 0.000 0.746 244 E HN 0.280 nan 8.360 nan 0.000 0.450 245 D N 0.480 120.771 120.400 -0.183 0.000 2.178 245 D HA -0.120 4.471 4.640 -0.081 0.000 0.202 245 D C 1.947 178.016 176.300 -0.385 0.000 0.974 245 D CA 0.473 54.324 54.000 -0.248 0.000 0.841 245 D CB -0.112 40.551 40.800 -0.228 0.000 0.953 245 D HN 0.062 nan 8.370 nan 0.000 0.478 246 L N 1.083 122.089 121.223 -0.362 0.000 2.056 246 L HA -0.068 4.224 4.340 -0.081 0.000 0.207 246 L C 2.233 178.892 176.870 -0.352 0.000 1.078 246 L CA 1.544 56.118 54.840 -0.443 0.000 0.749 246 L CB -0.390 41.448 42.059 -0.370 0.000 0.901 246 L HN -0.160 nan 8.230 nan 0.000 0.433 247 R N -0.159 120.196 120.500 -0.242 0.000 2.081 247 R HA -0.163 4.128 4.340 -0.081 0.000 0.235 247 R C 1.990 178.195 176.300 -0.159 0.000 1.131 247 R CA 1.690 57.688 56.100 -0.171 0.000 0.960 247 R CB -0.113 30.116 30.300 -0.119 0.000 0.856 247 R HN 0.370 nan 8.270 nan 0.000 0.436 248 K N 0.386 120.681 120.400 -0.174 0.000 2.525 248 K HA -0.035 4.236 4.320 -0.081 0.000 0.192 248 K C 0.238 176.736 176.600 -0.169 0.000 1.029 248 K CA 0.320 56.525 56.287 -0.138 0.000 1.029 248 K CB 0.181 32.608 32.500 -0.121 0.000 0.814 248 K HN 0.038 nan 8.250 nan 0.000 0.503 249 K N 1.610 121.827 120.400 -0.306 0.000 3.071 249 K HA -0.169 4.103 4.320 -0.081 0.000 0.265 249 K C -0.908 175.454 176.600 -0.397 0.000 1.060 249 K CA 0.735 56.789 56.287 -0.388 0.000 0.767 249 K CB -1.038 31.427 32.500 -0.058 0.000 1.241 249 K HN 0.200 nan 8.250 nan 0.000 0.486 250 D N -0.021 120.056 120.400 -0.538 0.000 2.392 250 D HA 0.212 4.803 4.640 -0.081 0.000 0.228 250 D C -0.298 175.709 176.300 -0.488 0.000 1.074 250 D CA -0.570 53.243 54.000 -0.311 0.000 0.838 250 D CB 0.335 41.032 40.800 -0.172 0.000 1.067 250 D HN 0.089 nan 8.370 nan 0.000 0.511 251 F N 1.571 121.512 119.950 -0.014 0.000 2.750 251 F HA 0.091 4.569 4.527 -0.081 0.000 0.297 251 F C 2.074 177.905 175.800 0.051 0.000 1.138 251 F CA -0.303 57.703 58.000 0.009 0.000 1.346 251 F CB 0.267 39.246 39.000 -0.034 0.000 0.965 251 F HN 0.305 nan 8.300 nan 0.000 0.514 252 S N -1.418 114.366 115.700 0.140 0.000 2.593 252 S HA -0.005 4.416 4.470 -0.081 0.000 0.217 252 S C 1.045 175.735 174.600 0.151 0.000 0.966 252 S CA 0.314 58.587 58.200 0.120 0.000 0.914 252 S CB -0.308 62.936 63.200 0.074 0.000 0.776 252 S HN 0.351 nan 8.310 nan 0.000 0.523 253 N N 0.813 119.627 118.700 0.191 0.000 2.433 253 N HA 0.246 4.937 4.740 -0.081 0.000 0.270 253 N C -1.018 174.744 175.510 0.420 0.000 1.354 253 N CA -0.189 53.025 53.050 0.273 0.000 0.889 253 N CB 0.956 39.572 38.487 0.216 0.000 1.285 253 N HN 0.116 nan 8.380 nan 0.000 0.503 254 V N 1.640 121.818 119.914 0.439 0.000 2.555 254 V HA 0.157 4.228 4.120 -0.081 0.000 0.286 254 V C 0.527 176.963 176.094 0.570 0.000 1.044 254 V CA -0.542 62.090 62.300 0.553 0.000 1.026 254 V CB 1.208 33.397 31.823 0.611 0.000 0.981 254 V HN 0.312 nan 8.190 nan 0.000 0.480 255 L N 6.487 127.976 121.223 0.444 0.000 2.281 255 L HA 0.398 4.690 4.340 -0.081 0.000 0.285 255 L C -0.934 176.041 176.870 0.175 0.000 1.074 255 L CA -0.525 54.390 54.840 0.126 0.000 0.817 255 L CB 0.465 42.412 42.059 -0.186 0.000 1.168 255 L HN 0.747 nan 8.230 nan 0.000 0.434 256 Y N 7.006 127.132 120.300 -0.289 0.000 2.331 256 Y HA 0.443 4.943 4.550 -0.084 0.000 0.338 256 Y C -0.838 174.779 175.900 -0.470 0.000 0.992 256 Y CA -1.070 56.631 58.100 -0.665 0.000 1.121 256 Y CB 0.948 38.670 38.460 -1.231 0.000 1.184 256 Y HN 0.644 nan 8.280 nan 0.000 0.469 257 N N 6.517 124.897 118.700 -0.534 0.000 2.284 257 N HA 0.469 5.161 4.740 -0.081 0.000 0.289 257 N C -1.946 173.354 175.510 -0.349 0.000 1.179 257 N CA -0.426 52.351 53.050 -0.454 0.000 0.774 257 N CB 2.278 40.699 38.487 -0.111 0.000 1.548 257 N HN 0.846 nan 8.380 nan 0.000 0.473 258 W N 1.832 122.900 121.300 -0.386 0.000 3.248 258 W HA 0.430 5.041 4.660 -0.083 0.000 0.311 258 W C -2.085 174.419 176.519 -0.025 0.000 1.258 258 W CA -0.725 56.484 57.345 -0.226 0.000 1.191 258 W CB 0.551 29.915 29.460 -0.159 0.000 1.389 258 W HN 0.564 nan 8.180 nan 0.000 0.561 259 D N 1.074 121.556 120.400 0.137 0.000 2.643 259 D HA 0.654 5.246 4.640 -0.081 0.000 0.283 259 D C -0.574 175.905 176.300 0.298 0.000 1.242 259 D CA -0.116 53.832 54.000 -0.086 0.000 0.863 259 D CB 1.657 42.422 40.800 -0.060 0.000 1.382 259 D HN 0.899 nan 8.370 nan 0.000 0.444 260 C N -2.040 117.385 119.300 0.209 0.000 3.320 260 C HA 0.885 5.296 4.460 -0.081 0.000 0.335 260 C C 0.047 175.149 174.990 0.187 0.000 1.430 260 C CA -0.670 58.535 59.018 0.311 0.000 1.271 260 C CB 1.001 29.036 27.740 0.492 0.000 1.609 260 C HN 0.626 nan 8.230 nan 0.000 0.457 261 S N 0.000 115.804 115.700 0.173 0.000 2.498 261 S HA 0.000 4.421 4.470 -0.081 0.000 0.327 261 S CA 0.000 58.269 58.200 0.116 0.000 1.107 261 S CB 0.000 63.256 63.200 0.093 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517