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 2ohh_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKAAAKRISD GVYWTGVLDW DLRNYHGYTL QGTTYNAYLV CGDEGVALID DATA SEQUENCE NSYPGTFDEL MARVEDALQQ VGMERVDYII QNHVEKDHSG VLVELHRRFP DATA SEQUENCE EAPIYCTEVA VKGLLKHYPS LREAEFMTVK TGDVLDLGGK TLTFLETPLL DATA SEQUENCE HWPDSMFTLL DEDGILFSND AFGQHLCCPQ RLDREIPEYI LMDAARKFYA DATA SEQUENCE NLITPLSKLV LKKFDEVKEL GLLERIQMIA PSHGQIWTDP MKIIEAYTGW DATA SEQUENCE ATGMVDERVT VIYDTMHGST RKMAHAIAEG AMSEGVDVRV YCLHEDDRSE DATA SEQUENCE IVKDILESGA IALGAPTIYD EPYPSVGDLL MYLRGLKFNR TLTRKALVFG DATA SEQUENCE SMGGNGGATG TMKELLAEAG FDVACEEEVY YVPTGDELDA CFEAGRKLAA DATA SEQUENCE EIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 K N 2.295 122.700 120.400 0.007 0.000 2.253 2 K HA 0.781 5.102 4.320 0.003 0.000 0.277 2 K C -1.313 175.306 176.600 0.031 0.000 1.053 2 K CA -0.217 56.078 56.287 0.014 0.000 0.892 2 K CB 1.541 34.054 32.500 0.022 0.000 1.102 2 K HN 0.605 nan 8.250 nan 0.000 0.469 3 A N 2.279 125.114 122.820 0.026 0.000 2.480 3 A HA 0.602 4.924 4.320 0.003 0.000 0.289 3 A C -1.180 176.437 177.584 0.055 0.000 1.044 3 A CA -0.718 51.352 52.037 0.055 0.000 0.761 3 A CB 1.299 20.327 19.000 0.047 0.000 1.289 3 A HN 0.677 nan 8.150 nan 0.000 0.401 4 A N 1.578 124.458 122.820 0.101 0.000 2.316 4 A HA 0.803 5.125 4.320 0.003 0.000 0.284 4 A C 0.747 178.431 177.584 0.166 0.000 1.115 4 A CA 0.243 52.345 52.037 0.109 0.000 0.812 4 A CB 0.462 19.533 19.000 0.118 0.000 1.064 4 A HN 2.364 nan 8.150 nan 0.000 0.489 5 A N 1.324 124.229 122.820 0.141 0.000 2.313 5 A HA 0.577 4.899 4.320 0.003 0.000 0.261 5 A C 0.241 178.043 177.584 0.364 0.000 1.090 5 A CA -0.177 52.005 52.037 0.241 0.000 0.807 5 A CB 0.197 19.292 19.000 0.158 0.000 1.055 5 A HN 0.761 nan 8.150 nan 0.000 0.492 6 K N 0.715 121.405 120.400 0.483 0.000 2.394 6 K HA 0.296 4.618 4.320 0.003 0.000 0.260 6 K C -0.101 176.654 176.600 0.258 0.000 0.967 6 K CA -0.358 56.128 56.287 0.331 0.000 0.855 6 K CB 0.861 33.501 32.500 0.234 0.000 1.101 6 K HN 0.684 nan 8.250 nan 0.000 0.433 7 R N 5.612 126.174 120.500 0.102 0.000 2.401 7 R HA 0.150 4.492 4.340 0.003 0.000 0.299 7 R C 0.571 176.775 176.300 -0.161 0.000 1.064 7 R CA 0.153 56.061 56.100 -0.319 0.000 1.000 7 R CB 0.220 30.339 30.300 -0.301 0.000 0.973 7 R HN 0.921 nan 8.270 nan 0.000 0.438 8 I N -0.541 119.929 120.570 -0.166 0.000 4.181 8 I HA 0.321 4.493 4.170 0.003 0.000 0.331 8 I C 0.057 176.119 176.117 -0.092 0.000 1.312 8 I CA -0.326 60.936 61.300 -0.062 0.000 1.146 8 I CB 0.794 38.825 38.000 0.051 0.000 1.074 8 I HN 0.392 nan 8.210 nan 0.000 0.402 9 S N 0.156 115.769 115.700 -0.145 0.000 2.595 9 S HA 0.177 4.649 4.470 0.003 0.000 0.270 9 S C -1.565 172.954 174.600 -0.135 0.000 1.145 9 S CA -0.668 57.467 58.200 -0.108 0.000 0.825 9 S CB 1.441 64.599 63.200 -0.070 0.000 1.107 9 S HN 0.298 nan 8.310 nan 0.000 0.461 10 D N 1.116 121.470 120.400 -0.075 0.000 2.520 10 D HA 0.249 4.890 4.640 0.003 0.000 0.243 10 D C 1.299 177.591 176.300 -0.012 0.000 1.160 10 D CA 2.146 56.121 54.000 -0.042 0.000 0.877 10 D CB 0.431 41.224 40.800 -0.012 0.000 1.150 10 D HN 1.110 nan 8.370 nan 0.000 0.494 11 G N 2.621 111.443 108.800 0.036 0.000 2.187 11 G HA2 -0.255 3.707 3.960 0.003 0.000 0.261 11 G HA3 -0.255 3.707 3.960 0.003 0.000 0.261 11 G C 0.210 175.212 174.900 0.170 0.000 1.000 11 G CA 0.490 45.694 45.100 0.174 0.000 0.718 11 G HN 0.494 nan 8.290 nan 0.000 0.519 12 V N -0.098 119.791 119.914 -0.042 0.000 2.487 12 V HA 0.693 4.815 4.120 0.003 0.000 0.298 12 V C -0.565 175.444 176.094 -0.142 0.000 1.028 12 V CA -1.071 61.270 62.300 0.068 0.000 0.860 12 V CB 1.489 33.384 31.823 0.119 0.000 0.991 12 V HN 0.243 nan 8.190 nan 0.000 0.427 13 Y N 1.888 122.314 120.300 0.209 0.000 2.425 13 Y HA 0.433 4.984 4.550 0.003 0.000 0.344 13 Y C -0.383 175.708 175.900 0.318 0.000 0.969 13 Y CA -0.614 57.618 58.100 0.220 0.000 1.052 13 Y CB 1.890 40.423 38.460 0.122 0.000 1.215 13 Y HN 0.776 nan 8.280 nan 0.000 0.451 14 W N 4.291 125.742 121.300 0.252 0.000 2.266 14 W HA 0.414 5.076 4.660 0.003 0.000 0.317 14 W C 0.029 176.566 176.519 0.030 0.000 1.310 14 W CA -0.236 57.161 57.345 0.086 0.000 1.207 14 W CB 1.031 30.519 29.460 0.047 0.000 1.199 14 W HN 0.533 nan 8.180 nan 0.000 0.544 15 T N 3.214 117.325 114.554 -0.738 0.000 3.697 15 T HA 0.448 4.799 4.350 0.003 0.000 0.260 15 T C 0.206 174.258 174.700 -1.080 0.000 0.998 15 T CA -0.288 61.381 62.100 -0.718 0.000 1.128 15 T CB -0.292 68.384 68.868 -0.319 0.000 1.082 15 T HN 0.522 nan 8.240 nan 0.000 0.541 16 G N 0.616 108.135 108.800 -2.136 0.000 2.606 16 G HA2 0.670 4.631 3.960 0.003 0.000 0.262 16 G HA3 0.670 4.631 3.960 0.003 0.000 0.262 16 G C -1.136 173.338 174.900 -0.710 0.000 1.394 16 G CA -0.826 43.503 45.100 -1.284 0.000 1.044 16 G HN 0.466 nan 8.290 nan 0.000 0.553 17 V N 0.190 120.014 119.914 -0.150 0.000 2.638 17 V HA 0.366 4.488 4.120 0.003 0.000 0.306 17 V C -0.404 175.726 176.094 0.061 0.000 1.052 17 V CA -0.506 61.817 62.300 0.038 0.000 0.885 17 V CB 1.714 33.645 31.823 0.181 0.000 0.999 17 V HN 0.498 nan 8.190 nan 0.000 0.424 18 L N 3.935 125.155 121.223 -0.003 0.000 2.260 18 L HA 0.483 4.824 4.340 0.003 0.000 0.289 18 L C -0.179 176.478 176.870 -0.355 0.000 1.057 18 L CA -0.227 54.426 54.840 -0.311 0.000 0.811 18 L CB 0.970 42.685 42.059 -0.572 0.000 1.184 18 L HN 0.572 nan 8.230 nan 0.000 0.429 19 D N 2.874 123.031 120.400 -0.405 0.000 2.518 19 D HA 0.098 4.740 4.640 0.003 0.000 0.230 19 D C 0.583 176.786 176.300 -0.162 0.000 1.138 19 D CA -0.377 53.499 54.000 -0.207 0.000 0.964 19 D CB 0.433 41.077 40.800 -0.260 0.000 1.011 19 D HN 0.378 nan 8.370 nan 0.000 0.517 20 W N 1.366 122.655 121.300 -0.019 0.000 2.392 20 W HA -0.053 4.609 4.660 0.003 0.000 0.279 20 W C 1.517 178.024 176.519 -0.021 0.000 1.225 20 W CA 0.196 57.532 57.345 -0.015 0.000 1.233 20 W CB 0.393 29.855 29.460 0.003 0.000 1.122 20 W HN 0.293 nan 8.180 nan 0.000 0.561 21 D N -0.537 119.985 120.400 0.205 0.000 2.366 21 D HA 0.030 4.671 4.640 0.003 0.000 0.205 21 D C 0.625 176.951 176.300 0.044 0.000 1.022 21 D CA 0.166 54.239 54.000 0.122 0.000 0.868 21 D CB -0.137 40.727 40.800 0.106 0.000 0.953 21 D HN -0.004 nan 8.370 nan 0.000 0.514 22 L N 1.642 122.857 121.223 -0.012 0.000 2.456 22 L HA 0.032 4.374 4.340 0.003 0.000 0.272 22 L C 1.176 178.027 176.870 -0.032 0.000 1.189 22 L CA 0.560 55.359 54.840 -0.067 0.000 0.846 22 L CB 0.564 42.517 42.059 -0.177 0.000 1.111 22 L HN -0.249 nan 8.230 nan 0.000 0.475 23 R N 1.896 122.385 120.500 -0.018 0.000 2.507 23 R HA 0.299 4.641 4.340 0.003 0.000 0.230 23 R C -0.372 175.936 176.300 0.014 0.000 0.897 23 R CA 0.016 56.121 56.100 0.010 0.000 1.006 23 R CB 0.016 30.327 30.300 0.018 0.000 1.341 23 R HN 0.666 nan 8.270 nan 0.000 0.604 24 N N 0.282 118.985 118.700 0.005 0.000 2.519 24 N HA 0.067 4.809 4.740 0.003 0.000 0.291 24 N C -2.076 173.455 175.510 0.034 0.000 1.107 24 N CA -0.301 52.759 53.050 0.016 0.000 0.904 24 N CB 1.453 39.942 38.487 0.003 0.000 1.500 24 N HN -0.124 nan 8.380 nan 0.000 0.510 25 Y N 3.968 124.134 120.300 -0.223 0.000 2.338 25 Y HA 0.232 4.784 4.550 0.003 0.000 0.333 25 Y C -0.129 175.464 175.900 -0.511 0.000 0.968 25 Y CA -0.683 57.190 58.100 -0.378 0.000 1.123 25 Y CB 0.168 38.268 38.460 -0.601 0.000 1.165 25 Y HN 0.744 nan 8.280 nan 0.000 0.452 26 H N 2.855 121.720 119.070 -0.342 0.000 2.445 26 H HA -0.156 4.402 4.556 0.003 0.000 0.322 26 H C 0.961 176.215 175.328 -0.122 0.000 1.053 26 H CA 0.726 56.608 56.048 -0.277 0.000 1.109 26 H CB -1.842 27.665 29.762 -0.425 0.000 1.546 26 H HN 1.401 nan 8.280 nan 0.000 0.397 27 G N -1.035 107.751 108.800 -0.022 0.000 2.258 27 G HA2 -0.381 3.581 3.960 0.003 0.000 0.274 27 G HA3 -0.381 3.581 3.960 0.003 0.000 0.274 27 G C -0.086 174.798 174.900 -0.027 0.000 1.021 27 G CA 0.422 45.487 45.100 -0.059 0.000 0.798 27 G HN 1.030 nan 8.290 nan 0.000 0.507 28 Y N 1.814 122.026 120.300 -0.145 0.000 2.331 28 Y HA 0.538 5.090 4.550 0.003 0.000 0.338 28 Y C 1.037 176.874 175.900 -0.106 0.000 0.976 28 Y CA -0.155 57.880 58.100 -0.109 0.000 1.137 28 Y CB 1.264 39.608 38.460 -0.193 0.000 1.172 28 Y HN 0.322 nan 8.280 nan 0.000 0.478 29 T N 5.025 119.580 114.554 0.002 0.000 2.909 29 T HA 0.668 5.019 4.350 0.003 0.000 0.289 29 T C -0.767 174.041 174.700 0.180 0.000 1.005 29 T CA -0.531 61.602 62.100 0.055 0.000 1.084 29 T CB 1.267 70.126 68.868 -0.015 0.000 0.975 29 T HN 0.576 nan 8.240 nan 0.000 0.509 30 L N -0.576 120.740 121.223 0.155 0.000 2.765 30 L HA 0.715 5.057 4.340 0.003 0.000 0.263 30 L C -0.648 176.284 176.870 0.103 0.000 1.068 30 L CA -1.190 53.761 54.840 0.185 0.000 0.903 30 L CB 1.649 43.816 42.059 0.180 0.000 1.512 30 L HN 0.529 nan 8.230 nan 0.000 0.404 31 Q N 0.545 120.411 119.800 0.110 0.000 2.647 31 Q HA 0.661 5.003 4.340 0.003 0.000 0.400 31 Q C -0.121 175.931 176.000 0.086 0.000 0.959 31 Q CA 0.592 56.453 55.803 0.095 0.000 1.079 31 Q CB 0.352 29.157 28.738 0.110 0.000 1.351 31 Q HN 1.370 nan 8.270 nan 0.000 0.411 32 G N 0.035 108.856 108.800 0.034 0.000 2.699 32 G HA2 0.022 3.983 3.960 0.003 0.000 0.686 32 G HA3 0.022 3.983 3.960 0.003 0.000 0.686 32 G C -0.590 174.260 174.900 -0.083 0.000 1.301 32 G CA -0.384 44.701 45.100 -0.025 0.000 0.816 32 G HN 0.517 nan 8.290 nan 0.000 0.595 33 T N -1.192 113.241 114.554 -0.203 0.000 2.731 33 T HA 0.914 5.266 4.350 0.003 0.000 0.300 33 T C 0.107 174.590 174.700 -0.362 0.000 1.283 33 T CA 1.045 63.040 62.100 -0.174 0.000 1.005 33 T CB 1.505 70.304 68.868 -0.116 0.000 1.420 33 T HN 2.243 nan 8.240 nan 0.000 0.503 34 T N 0.249 114.651 114.554 -0.255 0.000 2.924 34 T HA 0.727 5.079 4.350 0.003 0.000 0.291 34 T C -1.650 172.839 174.700 -0.352 0.000 1.045 34 T CA -0.594 61.314 62.100 -0.320 0.000 1.015 34 T CB 1.166 70.012 68.868 -0.037 0.000 1.103 34 T HN 0.463 nan 8.240 nan 0.000 0.496 35 Y N 1.346 121.728 120.300 0.138 0.000 2.478 35 Y HA 0.435 4.987 4.550 0.003 0.000 0.329 35 Y C 0.188 176.117 175.900 0.048 0.000 0.967 35 Y CA -1.588 56.560 58.100 0.081 0.000 1.255 35 Y CB 0.392 38.870 38.460 0.029 0.000 1.103 35 Y HN 0.553 nan 8.280 nan 0.000 0.497 36 N N 2.723 121.525 118.700 0.169 0.000 2.430 36 N HA 0.553 5.295 4.740 0.003 0.000 0.265 36 N C -0.416 174.934 175.510 -0.266 0.000 1.100 36 N CA -0.130 52.933 53.050 0.022 0.000 0.961 36 N CB 1.465 40.078 38.487 0.211 0.000 1.075 36 N HN 0.671 nan 8.380 nan 0.000 0.478 37 A N 2.409 124.850 122.820 -0.631 0.000 2.380 37 A HA 0.792 5.114 4.320 0.003 0.000 0.315 37 A C -1.512 175.626 177.584 -0.743 0.000 1.101 37 A CA -0.559 51.209 52.037 -0.448 0.000 0.771 37 A CB 1.049 19.884 19.000 -0.275 0.000 1.287 37 A HN 0.568 nan 8.150 nan 0.000 0.436 38 Y N -0.087 120.159 120.300 -0.090 0.000 2.421 38 Y HA 0.541 5.093 4.550 0.003 0.000 0.339 38 Y C -0.617 175.216 175.900 -0.112 0.000 0.996 38 Y CA -0.601 57.464 58.100 -0.059 0.000 1.046 38 Y CB 2.139 40.557 38.460 -0.070 0.000 1.226 38 Y HN 0.596 nan 8.280 nan 0.000 0.445 39 L N 4.138 125.445 121.223 0.140 0.000 2.272 39 L HA 0.731 5.073 4.340 0.003 0.000 0.289 39 L C -1.180 175.778 176.870 0.147 0.000 1.032 39 L CA -0.504 54.384 54.840 0.079 0.000 0.810 39 L CB 0.947 43.039 42.059 0.055 0.000 1.205 39 L HN 0.482 nan 8.230 nan 0.000 0.422 40 V N 4.406 124.347 119.914 0.046 0.000 2.384 40 V HA 0.408 4.530 4.120 0.003 0.000 0.287 40 V C -0.632 175.501 176.094 0.065 0.000 1.020 40 V CA -0.530 61.811 62.300 0.068 0.000 0.850 40 V CB 1.412 33.227 31.823 -0.013 0.000 0.987 40 V HN 0.845 nan 8.190 nan 0.000 0.436 41 C N 4.589 123.951 119.300 0.103 0.000 2.316 41 C HA 0.796 5.258 4.460 0.003 0.000 0.324 41 C C 1.057 176.088 174.990 0.069 0.000 1.226 41 C CA -0.715 58.350 59.018 0.078 0.000 1.450 41 C CB 0.296 28.098 27.740 0.103 0.000 2.123 41 C HN 1.045 nan 8.230 nan 0.000 0.454 42 G N 1.638 110.470 108.800 0.052 0.000 2.531 42 G HA2 0.343 4.304 3.960 0.003 0.000 0.281 42 G HA3 0.343 4.304 3.960 0.003 0.000 0.281 42 G C 0.315 175.239 174.900 0.039 0.000 1.382 42 G CA -0.132 44.993 45.100 0.043 0.000 1.045 42 G HN 0.612 nan 8.290 nan 0.000 0.533 43 D N -0.951 119.469 120.400 0.033 0.000 2.224 43 D HA 0.017 4.658 4.640 0.003 0.000 0.205 43 D C 1.848 178.165 176.300 0.028 0.000 0.965 43 D CA 1.047 55.063 54.000 0.028 0.000 0.852 43 D CB 0.562 41.376 40.800 0.024 0.000 0.947 43 D HN 0.543 nan 8.370 nan 0.000 0.494 44 E N -0.853 119.370 120.200 0.039 0.000 2.354 44 E HA 0.289 4.641 4.350 0.003 0.000 0.203 44 E C 0.792 177.424 176.600 0.053 0.000 0.841 44 E CA 0.108 56.535 56.400 0.045 0.000 1.046 44 E CB 1.162 30.896 29.700 0.057 0.000 1.040 44 E HN 0.096 nan 8.360 nan 0.000 0.504 45 G N -0.063 108.790 108.800 0.089 0.000 2.619 45 G HA2 0.549 4.511 3.960 0.003 0.000 0.296 45 G HA3 0.549 4.511 3.960 0.003 0.000 0.296 45 G C -1.467 173.490 174.900 0.095 0.000 1.334 45 G CA -0.452 44.723 45.100 0.125 0.000 0.934 45 G HN -0.026 nan 8.290 nan 0.000 0.476 46 V N 0.344 120.268 119.914 0.017 0.000 2.531 46 V HA 0.757 4.878 4.120 0.003 0.000 0.301 46 V C 0.243 176.350 176.094 0.021 0.000 1.034 46 V CA -0.668 61.625 62.300 -0.012 0.000 0.865 46 V CB 1.334 33.089 31.823 -0.115 0.000 0.995 46 V HN 1.188 nan 8.190 nan 0.000 0.424 47 A N 4.570 127.420 122.820 0.050 0.000 2.325 47 A HA 0.911 5.233 4.320 0.003 0.000 0.333 47 A C -1.139 176.416 177.584 -0.048 0.000 1.155 47 A CA -0.557 51.504 52.037 0.039 0.000 0.814 47 A CB 1.397 20.393 19.000 -0.005 0.000 1.206 47 A HN 0.826 nan 8.150 nan 0.000 0.482 48 L N 2.772 123.966 121.223 -0.049 0.000 2.313 48 L HA 0.629 4.971 4.340 0.003 0.000 0.283 48 L C -0.950 175.907 176.870 -0.021 0.000 1.013 48 L CA -0.236 54.573 54.840 -0.051 0.000 0.816 48 L CB 0.923 42.954 42.059 -0.047 0.000 1.236 48 L HN 0.572 nan 8.230 nan 0.000 0.419 49 I N 5.816 126.356 120.570 -0.051 0.000 2.307 49 I HA 0.338 4.510 4.170 0.003 0.000 0.289 49 I C -0.606 175.559 176.117 0.079 0.000 1.021 49 I CA -0.517 60.769 61.300 -0.024 0.000 1.224 49 I CB 0.486 38.339 38.000 -0.245 0.000 1.376 49 I HN 0.667 nan 8.210 nan 0.000 0.470 50 D N 4.187 124.667 120.400 0.133 0.000 10.579 50 D HA -0.200 4.441 4.640 0.003 0.000 0.361 50 D C -0.596 175.777 176.300 0.122 0.000 3.052 50 D CA 0.948 55.070 54.000 0.205 0.000 2.480 50 D CB -0.133 40.868 40.800 0.334 0.000 1.162 50 D HN 0.866 nan 8.370 nan 0.000 0.997 51 N N -1.257 117.524 118.700 0.135 0.000 3.356 51 N HA 0.638 5.380 4.740 0.003 0.000 0.263 51 N C -0.972 174.580 175.510 0.069 0.000 1.466 51 N CA -0.019 53.072 53.050 0.068 0.000 0.870 51 N CB 1.002 39.533 38.487 0.073 0.000 3.225 51 N HN 0.553 nan 8.380 nan 0.000 0.388 52 S N -3.021 112.686 115.700 0.011 0.000 2.688 52 S HA 0.380 4.852 4.470 0.003 0.000 0.275 52 S C -1.899 172.568 174.600 -0.221 0.000 1.175 52 S CA -0.813 57.354 58.200 -0.054 0.000 0.818 52 S CB -0.095 63.134 63.200 0.048 0.000 1.157 52 S HN 0.466 nan 8.310 nan 0.000 0.482 53 Y N 2.634 122.550 120.300 -0.640 0.000 2.578 53 Y HA 0.322 4.873 4.550 0.003 0.000 0.339 53 Y C -2.271 173.487 175.900 -0.235 0.000 1.231 53 Y CA -0.664 57.083 58.100 -0.587 0.000 1.461 53 Y CB 0.401 38.267 38.460 -0.991 0.000 1.323 53 Y HN 0.410 nan 8.280 nan 0.000 0.590 54 P HA 0.094 nan 4.420 nan 0.000 0.265 54 P C 0.262 177.477 177.300 -0.142 0.000 1.187 54 P CA 1.984 64.834 63.100 -0.417 0.000 0.766 54 P CB 0.467 31.886 31.700 -0.469 0.000 0.820 55 G N 1.901 110.678 108.800 -0.038 0.000 2.175 55 G HA2 -0.239 3.723 3.960 0.003 0.000 0.244 55 G HA3 -0.239 3.723 3.960 0.003 0.000 0.244 55 G C 0.570 175.532 174.900 0.104 0.000 0.982 55 G CA 0.448 45.580 45.100 0.052 0.000 0.641 55 G HN 0.682 nan 8.290 nan 0.000 0.527 56 T N -2.585 112.035 114.554 0.110 0.000 3.129 56 T HA 0.439 4.791 4.350 0.003 0.000 0.267 56 T C 1.521 176.295 174.700 0.124 0.000 1.018 56 T CA 0.612 62.787 62.100 0.125 0.000 0.903 56 T CB 0.013 68.967 68.868 0.144 0.000 1.067 56 T HN 0.447 nan 8.240 nan 0.000 0.549 57 F N 3.164 123.098 119.950 -0.028 0.000 2.161 57 F HA -0.033 4.495 4.527 0.003 0.000 0.300 57 F C 1.441 177.221 175.800 -0.033 0.000 1.089 57 F CA 1.301 59.275 58.000 -0.043 0.000 1.282 57 F CB -0.307 38.656 39.000 -0.061 0.000 1.010 57 F HN 0.107 nan 8.300 nan 0.000 0.485 58 D N 0.085 120.452 120.400 -0.055 0.000 2.149 58 D HA -0.211 4.431 4.640 0.003 0.000 0.198 58 D C 2.182 178.368 176.300 -0.190 0.000 0.990 58 D CA 1.544 55.448 54.000 -0.161 0.000 0.839 58 D CB -0.339 40.449 40.800 -0.021 0.000 0.948 58 D HN 0.569 nan 8.370 nan 0.000 0.460 59 E N 0.060 120.196 120.200 -0.108 0.000 2.051 59 E HA -0.096 4.256 4.350 0.003 0.000 0.189 59 E C 2.238 178.739 176.600 -0.164 0.000 0.979 59 E CA 0.201 56.551 56.400 -0.083 0.000 0.803 59 E CB -0.146 29.552 29.700 -0.005 0.000 0.761 59 E HN 0.173 nan 8.360 nan 0.000 0.451 60 L N 0.349 121.458 121.223 -0.190 0.000 1.989 60 L HA -0.207 4.134 4.340 0.003 0.000 0.211 60 L C 2.585 179.271 176.870 -0.306 0.000 1.071 60 L CA 1.751 56.448 54.840 -0.238 0.000 0.749 60 L CB -0.251 41.719 42.059 -0.149 0.000 0.890 60 L HN 0.303 nan 8.230 nan 0.000 0.431 61 M N -0.319 118.976 119.600 -0.508 0.000 2.159 61 M HA -0.115 4.366 4.480 0.003 0.000 0.263 61 M C 2.189 178.313 176.300 -0.292 0.000 1.063 61 M CA 1.905 56.891 55.300 -0.524 0.000 1.110 61 M CB -0.629 31.351 32.600 -1.034 0.000 1.374 61 M HN 0.379 nan 8.290 nan 0.000 0.411 62 A N 0.041 122.711 122.820 -0.250 0.000 1.908 62 A HA -0.216 4.105 4.320 0.003 0.000 0.218 62 A C 2.261 179.775 177.584 -0.116 0.000 1.181 62 A CA 1.975 53.924 52.037 -0.147 0.000 0.627 62 A CB -0.630 18.309 19.000 -0.101 0.000 0.818 62 A HN 0.582 nan 8.150 nan 0.000 0.445 63 R N -0.805 119.612 120.500 -0.139 0.000 2.075 63 R HA -0.044 4.298 4.340 0.003 0.000 0.232 63 R C 2.051 178.274 176.300 -0.128 0.000 1.126 63 R CA 1.315 57.341 56.100 -0.123 0.000 0.963 63 R CB -0.624 29.552 30.300 -0.206 0.000 0.858 63 R HN 0.396 nan 8.270 nan 0.000 0.435 64 V N 1.838 121.666 119.914 -0.144 0.000 2.295 64 V HA -0.243 3.879 4.120 0.003 0.000 0.246 64 V C 2.151 178.192 176.094 -0.087 0.000 1.049 64 V CA 1.864 64.101 62.300 -0.106 0.000 1.024 64 V CB -0.486 31.307 31.823 -0.050 0.000 0.648 64 V HN 0.359 nan 8.190 nan 0.000 0.447 65 E N -0.111 120.048 120.200 -0.068 0.000 2.118 65 E HA -0.298 4.054 4.350 0.003 0.000 0.195 65 E C 1.970 178.523 176.600 -0.079 0.000 0.992 65 E CA 1.639 58.008 56.400 -0.052 0.000 0.804 65 E CB -0.265 29.404 29.700 -0.053 0.000 0.741 65 E HN 0.678 nan 8.360 nan 0.000 0.458 66 D N 0.646 120.995 120.400 -0.086 0.000 2.097 66 D HA -0.140 4.502 4.640 0.003 0.000 0.195 66 D C 1.960 178.164 176.300 -0.161 0.000 0.989 66 D CA 1.686 55.636 54.000 -0.082 0.000 0.827 66 D CB -0.081 40.696 40.800 -0.038 0.000 0.966 66 D HN 0.128 nan 8.370 nan 0.000 0.456 67 A N 0.206 122.879 122.820 -0.245 0.000 1.883 67 A HA -0.137 4.184 4.320 0.003 0.000 0.217 67 A C 2.497 179.781 177.584 -0.499 0.000 1.186 67 A CA 1.368 53.055 52.037 -0.583 0.000 0.624 67 A CB -0.990 17.701 19.000 -0.515 0.000 0.822 67 A HN 0.383 nan 8.150 nan 0.000 0.444 68 L N -1.030 120.033 121.223 -0.268 0.000 2.012 68 L HA -0.277 4.064 4.340 0.003 0.000 0.210 68 L C 2.962 179.751 176.870 -0.135 0.000 1.073 68 L CA 2.013 56.749 54.840 -0.173 0.000 0.748 68 L CB -0.557 41.445 42.059 -0.095 0.000 0.891 68 L HN 0.594 nan 8.230 nan 0.000 0.431 69 Q N -0.560 119.173 119.800 -0.111 0.000 2.096 69 Q HA -0.253 4.089 4.340 0.003 0.000 0.204 69 Q C 2.287 178.240 176.000 -0.078 0.000 0.982 69 Q CA 1.466 57.224 55.803 -0.074 0.000 0.850 69 Q CB 0.083 28.790 28.738 -0.052 0.000 0.901 69 Q HN 0.470 nan 8.270 nan 0.000 0.422 70 Q N -0.429 119.296 119.800 -0.126 0.000 2.170 70 Q HA -0.115 4.227 4.340 0.003 0.000 0.203 70 Q C 2.073 178.048 176.000 -0.042 0.000 0.976 70 Q CA 1.680 57.435 55.803 -0.080 0.000 0.858 70 Q CB 0.006 28.686 28.738 -0.097 0.000 0.907 70 Q HN 0.508 nan 8.270 nan 0.000 0.433 71 V N -4.004 115.847 119.914 -0.106 0.000 3.608 71 V HA 0.399 4.521 4.120 0.003 0.000 0.269 71 V C 1.050 177.139 176.094 -0.009 0.000 1.245 71 V CA 0.596 62.889 62.300 -0.011 0.000 1.138 71 V CB -0.231 31.590 31.823 -0.004 0.000 0.841 71 V HN 0.293 nan 8.190 nan 0.000 0.451 72 G N 0.623 109.404 108.800 -0.031 0.000 2.291 72 G HA2 -0.237 3.725 3.960 0.003 0.000 0.271 72 G HA3 -0.237 3.725 3.960 0.003 0.000 0.271 72 G C -0.384 174.503 174.900 -0.022 0.000 1.099 72 G CA 0.641 45.730 45.100 -0.019 0.000 0.919 72 G HN 0.549 nan 8.290 nan 0.000 0.496 73 M N -1.507 118.069 119.600 -0.039 0.000 2.572 73 M HA 0.565 5.047 4.480 0.003 0.000 0.299 73 M C 0.600 176.875 176.300 -0.042 0.000 1.205 73 M CA -0.829 54.447 55.300 -0.041 0.000 0.876 73 M CB 1.987 34.557 32.600 -0.050 0.000 1.728 73 M HN 0.003 nan 8.290 nan 0.000 0.458 74 E N 0.769 120.951 120.200 -0.031 0.000 2.473 74 E HA 0.144 4.496 4.350 0.003 0.000 0.204 74 E C -0.478 176.140 176.600 0.030 0.000 0.994 74 E CA 0.233 56.632 56.400 -0.002 0.000 0.945 74 E CB 0.671 30.375 29.700 0.007 0.000 0.990 74 E HN 0.474 nan 8.360 nan 0.000 0.493 75 R N -1.698 118.777 120.500 -0.043 0.000 2.716 75 R HA 0.512 4.854 4.340 0.003 0.000 0.271 75 R C -1.273 174.772 176.300 -0.425 0.000 1.028 75 R CA -0.839 55.202 56.100 -0.098 0.000 0.883 75 R CB 0.842 31.155 30.300 0.020 0.000 1.250 75 R HN -0.187 nan 8.270 nan 0.000 0.465 76 V N 2.107 121.375 119.914 -1.077 0.000 2.461 76 V HA 0.105 4.226 4.120 0.003 0.000 0.275 76 V C 0.194 175.909 176.094 -0.632 0.000 1.047 76 V CA 0.008 61.767 62.300 -0.900 0.000 0.955 76 V CB 1.385 32.455 31.823 -1.257 0.000 0.988 76 V HN 0.825 nan 8.190 nan 0.000 0.471 77 D N 2.872 122.968 120.400 -0.507 0.000 2.355 77 D HA 0.095 4.737 4.640 0.003 0.000 0.206 77 D C -0.604 175.194 176.300 -0.837 0.000 1.010 77 D CA 1.025 54.594 54.000 -0.719 0.000 0.875 77 D CB 0.660 40.835 40.800 -1.041 0.000 0.966 77 D HN 0.568 nan 8.370 nan 0.000 0.512 78 Y N 0.086 120.333 120.300 -0.089 0.000 2.401 78 Y HA 0.419 4.971 4.550 0.003 0.000 0.330 78 Y C -0.327 175.557 175.900 -0.028 0.000 1.071 78 Y CA -0.741 57.340 58.100 -0.031 0.000 1.049 78 Y CB 1.595 39.910 38.460 -0.241 0.000 1.239 78 Y HN -0.299 nan 8.280 nan 0.000 0.437 79 I N 5.152 125.857 120.570 0.225 0.000 2.330 79 I HA 0.334 4.506 4.170 0.003 0.000 0.289 79 I C -0.943 175.305 176.117 0.217 0.000 1.001 79 I CA -0.651 60.744 61.300 0.158 0.000 1.193 79 I CB 0.796 38.878 38.000 0.136 0.000 1.345 79 I HN 0.403 nan 8.210 nan 0.000 0.461 80 I N 6.193 126.859 120.570 0.161 0.000 2.336 80 I HA 0.249 4.421 4.170 0.003 0.000 0.292 80 I C 0.040 176.261 176.117 0.174 0.000 0.991 80 I CA -0.476 60.938 61.300 0.191 0.000 1.227 80 I CB 1.265 39.372 38.000 0.179 0.000 1.366 80 I HN 0.460 nan 8.210 nan 0.000 0.466 81 Q N 4.866 124.778 119.800 0.186 0.000 2.413 81 Q HA 0.396 4.737 4.340 0.003 0.000 0.258 81 Q C 0.382 176.491 176.000 0.182 0.000 1.037 81 Q CA -0.060 55.866 55.803 0.205 0.000 0.764 81 Q CB 0.577 29.439 28.738 0.207 0.000 1.217 81 Q HN 0.409 nan 8.270 nan 0.000 0.490 82 N N 1.975 120.756 118.700 0.136 0.000 2.459 82 N HA -0.041 4.700 4.740 0.003 0.000 0.181 82 N C -0.585 174.936 175.510 0.019 0.000 1.046 82 N CA 0.694 53.732 53.050 -0.020 0.000 0.904 82 N CB 0.072 38.363 38.487 -0.326 0.000 0.964 82 N HN 0.644 nan 8.380 nan 0.000 0.444 83 H N -3.939 115.193 119.070 0.103 0.000 3.094 83 H HA 0.206 4.764 4.556 0.003 0.000 0.346 83 H C 0.477 175.859 175.328 0.090 0.000 1.238 83 H CA -1.149 54.944 56.048 0.076 0.000 1.209 83 H CB 0.411 30.183 29.762 0.016 0.000 1.911 83 H HN -0.217 nan 8.280 nan 0.000 0.540 84 V N -1.425 118.576 119.914 0.145 0.000 3.506 84 V HA 0.156 4.278 4.120 0.003 0.000 0.263 84 V C 0.765 176.767 176.094 -0.152 0.000 1.203 84 V CA 0.607 62.909 62.300 0.003 0.000 1.133 84 V CB -0.476 31.320 31.823 -0.045 0.000 0.802 84 V HN 0.766 nan 8.190 nan 0.000 0.459 85 E N 2.140 122.301 120.200 -0.064 0.000 2.502 85 E HA -0.078 4.273 4.350 0.003 0.000 0.261 85 E C 1.397 177.939 176.600 -0.096 0.000 0.974 85 E CA 0.423 56.787 56.400 -0.060 0.000 0.936 85 E CB 0.766 30.492 29.700 0.044 0.000 0.926 85 E HN 0.690 nan 8.360 nan 0.000 0.459 86 K N 3.655 124.014 120.400 -0.069 0.000 2.280 86 K HA -0.188 4.134 4.320 0.003 0.000 0.202 86 K C 0.824 177.324 176.600 -0.165 0.000 1.047 86 K CA 1.626 57.868 56.287 -0.076 0.000 0.942 86 K CB 0.006 32.491 32.500 -0.025 0.000 0.739 86 K HN 0.495 nan 8.250 nan 0.000 0.457 87 D N 0.395 120.707 120.400 -0.148 0.000 2.378 87 D HA -0.193 4.449 4.640 0.003 0.000 0.222 87 D C 0.992 176.840 176.300 -0.753 0.000 0.980 87 D CA 0.995 54.730 54.000 -0.441 0.000 0.907 87 D CB -0.216 40.400 40.800 -0.307 0.000 0.899 87 D HN 0.473 nan 8.370 nan 0.000 0.527 88 H N -0.845 118.144 119.070 -0.136 0.000 3.255 88 H HA 0.211 4.768 4.556 0.003 0.000 0.256 88 H C 1.194 176.490 175.328 -0.053 0.000 1.049 88 H CA 0.811 56.776 56.048 -0.139 0.000 1.202 88 H CB 0.770 30.255 29.762 -0.462 0.000 1.497 88 H HN 0.272 nan 8.280 nan 0.000 0.503 89 S N -0.399 115.310 115.700 0.015 0.000 2.603 89 S HA 0.147 4.619 4.470 0.003 0.000 0.232 89 S C 1.985 176.540 174.600 -0.075 0.000 1.016 89 S CA 0.269 58.496 58.200 0.044 0.000 0.976 89 S CB 0.209 63.502 63.200 0.156 0.000 0.921 89 S HN 0.244 nan 8.310 nan 0.000 0.516 90 G N 1.955 110.682 108.800 -0.122 0.000 2.527 90 G HA2 -0.033 3.929 3.960 0.003 0.000 0.219 90 G HA3 -0.033 3.929 3.960 0.003 0.000 0.219 90 G C 1.065 175.806 174.900 -0.265 0.000 1.117 90 G CA 1.193 46.168 45.100 -0.209 0.000 0.759 90 G HN 1.165 nan 8.290 nan 0.000 0.556 91 V N -2.387 117.405 119.914 -0.202 0.000 3.159 91 V HA 0.433 4.555 4.120 0.003 0.000 0.333 91 V C 1.746 177.715 176.094 -0.208 0.000 1.424 91 V CA -0.218 61.978 62.300 -0.173 0.000 1.125 91 V CB 0.304 32.171 31.823 0.074 0.000 1.075 91 V HN 0.070 nan 8.190 nan 0.000 0.482 92 L N 0.691 121.747 121.223 -0.278 0.000 2.083 92 L HA 0.008 4.349 4.340 0.003 0.000 0.209 92 L C 2.352 179.076 176.870 -0.242 0.000 1.083 92 L CA 2.225 56.938 54.840 -0.212 0.000 0.752 92 L CB -0.371 41.548 42.059 -0.233 0.000 0.899 92 L HN 0.224 nan 8.230 nan 0.000 0.433 93 V N -0.316 119.358 119.914 -0.401 0.000 2.343 93 V HA -0.277 3.845 4.120 0.003 0.000 0.247 93 V C 2.471 178.397 176.094 -0.280 0.000 1.051 93 V CA 1.999 64.136 62.300 -0.271 0.000 1.036 93 V CB -0.595 31.052 31.823 -0.292 0.000 0.654 93 V HN 0.509 nan 8.190 nan 0.000 0.451 94 E N -0.253 119.667 120.200 -0.467 0.000 2.150 94 E HA -0.149 4.203 4.350 0.003 0.000 0.193 94 E C 2.208 178.403 176.600 -0.675 0.000 0.985 94 E CA 0.961 56.881 56.400 -0.799 0.000 0.814 94 E CB -0.105 28.707 29.700 -1.480 0.000 0.752 94 E HN 0.499 nan 8.360 nan 0.000 0.466 95 L N -0.032 121.010 121.223 -0.301 0.000 2.072 95 L HA -0.150 4.191 4.340 0.003 0.000 0.205 95 L C 2.550 179.469 176.870 0.081 0.000 1.079 95 L CA 1.020 55.909 54.840 0.081 0.000 0.752 95 L CB -0.269 41.923 42.059 0.222 0.000 0.906 95 L HN 0.186 nan 8.230 nan 0.000 0.436 96 H N 0.266 119.289 119.070 -0.078 0.000 2.387 96 H HA -0.202 4.356 4.556 0.003 0.000 0.299 96 H C 2.360 177.626 175.328 -0.103 0.000 1.090 96 H CA 1.829 57.835 56.048 -0.070 0.000 1.332 96 H CB 0.076 29.773 29.762 -0.108 0.000 1.386 96 H HN 0.095 nan 8.280 nan 0.000 0.516 97 R N -0.266 120.079 120.500 -0.259 0.000 2.075 97 R HA -0.115 4.227 4.340 0.003 0.000 0.232 97 R C 2.336 178.454 176.300 -0.303 0.000 1.126 97 R CA 1.384 57.293 56.100 -0.319 0.000 0.963 97 R CB -0.069 30.072 30.300 -0.265 0.000 0.858 97 R HN 0.158 nan 8.270 nan 0.000 0.435 98 R N -0.168 120.143 120.500 -0.314 0.000 2.092 98 R HA -0.060 4.282 4.340 0.003 0.000 0.231 98 R C -0.165 175.710 176.300 -0.709 0.000 1.119 98 R CA 1.367 57.174 56.100 -0.488 0.000 0.970 98 R CB 0.013 30.026 30.300 -0.477 0.000 0.864 98 R HN 0.169 nan 8.270 nan 0.000 0.440 99 F N 0.666 120.582 119.950 -0.058 0.000 2.523 99 F HA 0.401 4.929 4.527 0.003 0.000 0.322 99 F C -1.712 174.030 175.800 -0.098 0.000 1.361 99 F CA -2.670 55.295 58.000 -0.059 0.000 1.151 99 F CB 1.814 40.799 39.000 -0.024 0.000 1.391 99 F HN -0.005 nan 8.300 nan 0.000 0.566 100 P HA -0.143 nan 4.420 nan 0.000 0.225 100 P C 0.951 178.237 177.300 -0.024 0.000 1.148 100 P CA 1.314 64.290 63.100 -0.206 0.000 0.779 100 P CB 0.486 32.054 31.700 -0.219 0.000 0.780 101 E N -0.427 119.793 120.200 0.034 0.000 2.478 101 E HA 0.152 4.504 4.350 0.003 0.000 0.194 101 E C 0.896 177.523 176.600 0.045 0.000 1.045 101 E CA -0.077 56.344 56.400 0.035 0.000 0.868 101 E CB -0.185 29.521 29.700 0.010 0.000 0.885 101 E HN 0.154 nan 8.360 nan 0.000 0.505 102 A N 3.221 126.089 122.820 0.080 0.000 2.347 102 A HA 0.392 4.714 4.320 0.003 0.000 0.287 102 A C -2.328 175.323 177.584 0.111 0.000 1.199 102 A CA -1.254 50.818 52.037 0.058 0.000 0.851 102 A CB 0.098 19.129 19.000 0.051 0.000 1.118 102 A HN -0.134 nan 8.150 nan 0.000 0.525 103 P HA 0.310 nan 4.420 nan 0.000 0.274 103 P C -0.622 176.755 177.300 0.129 0.000 1.237 103 P CA -0.135 63.011 63.100 0.076 0.000 0.793 103 P CB 0.580 32.345 31.700 0.107 0.000 0.977 104 I N 1.861 122.368 120.570 -0.105 0.000 2.321 104 I HA 0.251 4.423 4.170 0.003 0.000 0.291 104 I C -0.367 175.779 176.117 0.048 0.000 0.998 104 I CA -0.518 60.777 61.300 -0.009 0.000 1.227 104 I CB 0.466 38.321 38.000 -0.243 0.000 1.368 104 I HN 0.291 nan 8.210 nan 0.000 0.466 105 Y N 6.116 126.434 120.300 0.031 0.000 2.335 105 Y HA 0.507 5.059 4.550 0.003 0.000 0.339 105 Y C 0.377 176.225 175.900 -0.087 0.000 0.987 105 Y CA -0.438 57.625 58.100 -0.062 0.000 1.140 105 Y CB 1.318 39.700 38.460 -0.131 0.000 1.173 105 Y HN 0.705 nan 8.280 nan 0.000 0.486 106 C N -0.385 118.900 119.300 -0.025 0.000 3.259 106 C HA 0.670 5.132 4.460 0.003 0.000 0.344 106 C C 0.125 175.080 174.990 -0.059 0.000 1.401 106 C CA -0.951 58.067 59.018 0.000 0.000 1.219 106 C CB 0.821 28.629 27.740 0.114 0.000 1.521 106 C HN 0.874 nan 8.230 nan 0.000 0.455 107 T N -1.593 112.945 114.554 -0.027 0.000 2.766 107 T HA 0.244 4.595 4.350 0.003 0.000 0.295 107 T C 0.926 175.598 174.700 -0.047 0.000 1.024 107 T CA 0.792 62.871 62.100 -0.035 0.000 1.018 107 T CB 0.622 69.490 68.868 0.001 0.000 1.002 107 T HN 1.041 nan 8.240 nan 0.000 0.532 108 E N -0.336 119.834 120.200 -0.049 0.000 2.085 108 E HA -0.149 4.203 4.350 0.003 0.000 0.194 108 E C 1.844 178.402 176.600 -0.070 0.000 0.994 108 E CA 1.270 57.630 56.400 -0.067 0.000 0.801 108 E CB -0.159 29.511 29.700 -0.050 0.000 0.743 108 E HN 0.517 nan 8.360 nan 0.000 0.453 109 V N 0.881 120.773 119.914 -0.037 0.000 2.719 109 V HA -0.128 3.994 4.120 0.003 0.000 0.252 109 V C 2.327 178.405 176.094 -0.027 0.000 1.065 109 V CA 1.313 63.597 62.300 -0.027 0.000 1.086 109 V CB -0.237 31.588 31.823 0.003 0.000 0.700 109 V HN 0.415 nan 8.190 nan 0.000 0.467 110 A N 0.008 122.817 122.820 -0.018 0.000 1.930 110 A HA -0.134 4.188 4.320 0.003 0.000 0.217 110 A C 2.366 179.910 177.584 -0.067 0.000 1.175 110 A CA 1.856 53.894 52.037 0.002 0.000 0.627 110 A CB -0.554 18.475 19.000 0.049 0.000 0.815 110 A HN 0.331 nan 8.150 nan 0.000 0.443 111 V N 0.260 120.067 119.914 -0.178 0.000 2.287 111 V HA -0.313 3.809 4.120 0.003 0.000 0.248 111 V C 2.464 178.330 176.094 -0.381 0.000 1.053 111 V CA 2.475 64.491 62.300 -0.472 0.000 1.027 111 V CB -0.680 30.797 31.823 -0.576 0.000 0.646 111 V HN 0.542 nan 8.190 nan 0.000 0.447 112 K N -0.019 120.252 120.400 -0.215 0.000 2.103 112 K HA -0.041 4.281 4.320 0.003 0.000 0.204 112 K C 2.276 178.830 176.600 -0.075 0.000 1.052 112 K CA 1.210 57.410 56.287 -0.144 0.000 0.945 112 K CB -0.556 31.884 32.500 -0.099 0.000 0.722 112 K HN 0.557 nan 8.250 nan 0.000 0.443 113 G N 1.409 110.192 108.800 -0.028 0.000 2.418 113 G HA2 -0.215 3.747 3.960 0.003 0.000 0.217 113 G HA3 -0.215 3.747 3.960 0.003 0.000 0.217 113 G C 1.479 176.448 174.900 0.114 0.000 1.158 113 G CA 0.502 45.640 45.100 0.065 0.000 0.771 113 G HN 0.084 nan 8.290 nan 0.000 0.545 114 L N -0.190 121.063 121.223 0.050 0.000 2.072 114 L HA 0.087 4.429 4.340 0.003 0.000 0.205 114 L C 2.816 179.757 176.870 0.119 0.000 1.079 114 L CA 0.399 55.318 54.840 0.131 0.000 0.752 114 L CB -0.317 41.895 42.059 0.256 0.000 0.906 114 L HN 0.160 nan 8.230 nan 0.000 0.436 115 L N -0.227 121.009 121.223 0.020 0.000 2.265 115 L HA -0.200 4.142 4.340 0.003 0.000 0.215 115 L C 2.514 179.376 176.870 -0.014 0.000 1.117 115 L CA 0.877 55.730 54.840 0.022 0.000 0.782 115 L CB -0.287 41.733 42.059 -0.065 0.000 0.914 115 L HN 0.180 nan 8.230 nan 0.000 0.441 116 K N -0.636 119.733 120.400 -0.051 0.000 2.137 116 K HA -0.096 4.226 4.320 0.003 0.000 0.202 116 K C 1.968 178.436 176.600 -0.219 0.000 1.052 116 K CA 1.146 57.363 56.287 -0.117 0.000 0.961 116 K CB -0.018 32.400 32.500 -0.137 0.000 0.741 116 K HN 0.229 nan 8.250 nan 0.000 0.452 117 H N -1.637 117.219 119.070 -0.356 0.000 2.353 117 H HA -0.034 4.524 4.556 0.003 0.000 0.300 117 H C -0.093 174.836 175.328 -0.664 0.000 1.090 117 H CA 1.761 57.390 56.048 -0.698 0.000 1.327 117 H CB 0.107 29.069 29.762 -1.333 0.000 1.383 117 H HN 0.071 nan 8.280 nan 0.000 0.508 118 Y N -1.295 119.080 120.300 0.125 0.000 2.662 118 Y HA 0.275 4.827 4.550 0.003 0.000 0.358 118 Y C -1.959 173.976 175.900 0.057 0.000 1.041 118 Y CA -3.297 54.846 58.100 0.072 0.000 1.184 118 Y CB 1.055 39.556 38.460 0.069 0.000 1.114 118 Y HN 0.048 nan 8.280 nan 0.000 0.650 119 P HA -0.186 nan 4.420 nan 0.000 0.219 119 P C 1.667 179.029 177.300 0.103 0.000 1.146 119 P CA 2.012 65.165 63.100 0.089 0.000 0.808 119 P CB 0.302 32.028 31.700 0.044 0.000 0.779 120 S N -0.942 114.825 115.700 0.113 0.000 2.469 120 S HA -0.100 4.372 4.470 0.003 0.000 0.238 120 S C 1.629 176.289 174.600 0.100 0.000 0.998 120 S CA 0.866 59.120 58.200 0.090 0.000 0.957 120 S CB -1.499 61.743 63.200 0.070 0.000 0.764 120 S HN 0.149 nan 8.310 nan 0.000 0.514 121 L N 1.845 123.147 121.223 0.132 0.000 2.610 121 L HA 0.100 4.442 4.340 0.003 0.000 0.232 121 L C 2.648 179.613 176.870 0.160 0.000 1.149 121 L CA 0.265 55.161 54.840 0.093 0.000 0.872 121 L CB -0.524 41.653 42.059 0.196 0.000 0.992 121 L HN 0.475 nan 8.230 nan 0.000 0.447 122 R N 0.154 120.741 120.500 0.144 0.000 2.185 122 R HA -0.231 4.111 4.340 0.003 0.000 0.247 122 R C 1.762 178.130 176.300 0.113 0.000 1.159 122 R CA 1.554 57.733 56.100 0.133 0.000 0.988 122 R CB -0.451 29.896 30.300 0.080 0.000 0.871 122 R HN 0.342 nan 8.270 nan 0.000 0.458 123 E N 1.560 121.805 120.200 0.076 0.000 2.442 123 E HA 0.098 4.450 4.350 0.003 0.000 0.195 123 E C -0.060 176.554 176.600 0.023 0.000 1.030 123 E CA 0.337 56.778 56.400 0.068 0.000 0.869 123 E CB 0.341 30.102 29.700 0.102 0.000 0.857 123 E HN 0.433 nan 8.360 nan 0.000 0.505 124 A N 1.259 123.977 122.820 -0.171 0.000 2.304 124 A HA 0.201 4.523 4.320 0.003 0.000 0.271 124 A C -0.000 177.337 177.584 -0.412 0.000 1.091 124 A CA -0.350 51.378 52.037 -0.515 0.000 0.812 124 A CB 0.515 18.820 19.000 -1.160 0.000 1.056 124 A HN 0.231 nan 8.150 nan 0.000 0.489 125 E N 0.781 120.767 120.200 -0.356 0.000 2.229 125 E HA 0.432 4.783 4.350 0.003 0.000 0.283 125 E C -1.669 174.684 176.600 -0.411 0.000 1.030 125 E CA -0.180 56.086 56.400 -0.224 0.000 0.836 125 E CB 0.362 30.010 29.700 -0.087 0.000 1.068 125 E HN 0.414 nan 8.360 nan 0.000 0.401 126 F N 4.003 123.894 119.950 -0.099 0.000 2.427 126 F HA 0.326 4.854 4.527 0.003 0.000 0.346 126 F C 0.460 176.133 175.800 -0.212 0.000 1.120 126 F CA -0.836 57.079 58.000 -0.140 0.000 1.033 126 F CB 1.417 40.353 39.000 -0.107 0.000 1.126 126 F HN 0.306 nan 8.300 nan 0.000 0.462 127 M N 3.635 123.100 119.600 -0.226 0.000 2.111 127 M HA 0.181 4.663 4.480 0.003 0.000 0.351 127 M C -0.348 175.769 176.300 -0.304 0.000 1.214 127 M CA -0.105 54.940 55.300 -0.426 0.000 1.120 127 M CB 0.698 32.619 32.600 -1.132 0.000 1.443 127 M HN 0.514 nan 8.290 nan 0.000 0.429 128 T N 4.030 118.496 114.554 -0.147 0.000 2.834 128 T HA 0.396 4.748 4.350 0.003 0.000 0.298 128 T C 0.245 174.860 174.700 -0.141 0.000 0.966 128 T CA -0.360 61.672 62.100 -0.115 0.000 1.141 128 T CB 0.338 69.161 68.868 -0.076 0.000 0.905 128 T HN 0.553 nan 8.240 nan 0.000 0.535 129 V N 1.735 121.544 119.914 -0.175 0.000 2.919 129 V HA 0.875 4.996 4.120 0.003 0.000 0.316 129 V C -0.432 175.620 176.094 -0.069 0.000 1.077 129 V CA -1.219 60.983 62.300 -0.165 0.000 0.977 129 V CB 1.936 33.469 31.823 -0.484 0.000 1.039 129 V HN 0.928 nan 8.190 nan 0.000 0.441 130 K N 0.386 120.800 120.400 0.022 0.000 2.372 130 K HA 0.570 4.891 4.320 0.003 0.000 0.251 130 K C -0.475 176.201 176.600 0.127 0.000 1.055 130 K CA -0.674 55.645 56.287 0.054 0.000 0.879 130 K CB 1.453 33.974 32.500 0.034 0.000 1.384 130 K HN 0.540 nan 8.250 nan 0.000 0.465 131 T N 0.603 115.217 114.554 0.100 0.000 2.866 131 T HA 0.224 4.576 4.350 0.003 0.000 0.293 131 T C 1.087 175.853 174.700 0.111 0.000 1.005 131 T CA 1.633 63.800 62.100 0.112 0.000 1.162 131 T CB -0.080 68.827 68.868 0.066 0.000 0.968 131 T HN 0.920 nan 8.240 nan 0.000 0.530 132 G N 3.489 112.366 108.800 0.129 0.000 2.195 132 G HA2 -0.205 3.757 3.960 0.003 0.000 0.246 132 G HA3 -0.205 3.757 3.960 0.003 0.000 0.246 132 G C -0.058 174.912 174.900 0.116 0.000 0.984 132 G CA -0.247 44.910 45.100 0.094 0.000 0.633 132 G HN 0.675 nan 8.290 nan 0.000 0.525 133 D N 0.445 120.965 120.400 0.200 0.000 2.400 133 D HA 0.474 5.115 4.640 0.003 0.000 0.238 133 D C 0.914 177.361 176.300 0.246 0.000 1.157 133 D CA 0.964 55.118 54.000 0.255 0.000 0.889 133 D CB 1.695 42.710 40.800 0.358 0.000 1.199 133 D HN 1.006 nan 8.370 nan 0.000 0.436 134 V N -0.821 119.197 119.914 0.174 0.000 2.962 134 V HA 0.696 4.818 4.120 0.003 0.000 0.313 134 V C -0.982 175.155 176.094 0.072 0.000 1.099 134 V CA -1.122 61.193 62.300 0.023 0.000 0.971 134 V CB 1.984 33.800 31.823 -0.011 0.000 1.028 134 V HN 0.292 nan 8.190 nan 0.000 0.430 135 L N 2.422 123.596 121.223 -0.080 0.000 2.404 135 L HA 0.728 5.070 4.340 0.003 0.000 0.272 135 L C -0.900 175.845 176.870 -0.207 0.000 0.980 135 L CA -0.045 54.700 54.840 -0.159 0.000 0.836 135 L CB 1.295 43.167 42.059 -0.311 0.000 1.238 135 L HN 0.948 nan 8.230 nan 0.000 0.408 136 D N 4.207 124.517 120.400 -0.150 0.000 2.316 136 D HA 0.244 4.885 4.640 0.003 0.000 0.245 136 D C 0.565 176.814 176.300 -0.085 0.000 1.171 136 D CA 0.063 54.007 54.000 -0.093 0.000 0.856 136 D CB 0.958 41.736 40.800 -0.036 0.000 1.090 136 D HN 0.679 nan 8.370 nan 0.000 0.476 137 L N 2.936 124.127 121.223 -0.053 0.000 2.607 137 L HA 0.344 4.686 4.340 0.003 0.000 0.228 137 L C 1.006 177.901 176.870 0.042 0.000 1.123 137 L CA 0.115 54.968 54.840 0.021 0.000 0.890 137 L CB -0.223 41.847 42.059 0.019 0.000 1.103 137 L HN 0.721 nan 8.230 nan 0.000 0.468 138 G N -0.089 108.723 108.800 0.020 0.000 2.897 138 G HA2 0.102 4.064 3.960 0.003 0.000 0.436 138 G HA3 0.102 4.064 3.960 0.003 0.000 0.436 138 G C 0.657 175.566 174.900 0.015 0.000 1.079 138 G CA -0.183 44.931 45.100 0.023 0.000 1.090 138 G HN 0.475 nan 8.290 nan 0.000 0.480 139 G N 0.407 109.212 108.800 0.007 0.000 2.184 139 G HA2 -0.221 3.740 3.960 0.003 0.000 0.264 139 G HA3 -0.221 3.740 3.960 0.003 0.000 0.264 139 G C 0.343 175.243 174.900 -0.001 0.000 0.975 139 G CA 1.453 46.555 45.100 0.004 0.000 0.642 139 G HN 1.316 nan 8.290 nan 0.000 0.536 140 K N -0.335 120.062 120.400 -0.005 0.000 2.498 140 K HA 0.635 4.957 4.320 0.003 0.000 0.254 140 K C -1.182 175.396 176.600 -0.036 0.000 0.933 140 K CA -0.583 55.696 56.287 -0.013 0.000 0.806 140 K CB 2.183 34.684 32.500 0.002 0.000 1.301 140 K HN 0.054 nan 8.250 nan 0.000 0.432 141 T N 2.223 116.745 114.554 -0.053 0.000 2.881 141 T HA 0.429 4.781 4.350 0.003 0.000 0.290 141 T C -0.724 173.899 174.700 -0.128 0.000 1.000 141 T CA -0.706 61.340 62.100 -0.089 0.000 0.978 141 T CB 0.806 69.631 68.868 -0.072 0.000 0.997 141 T HN 0.268 nan 8.240 nan 0.000 0.443 142 L N 2.833 123.927 121.223 -0.215 0.000 2.289 142 L HA 0.548 4.889 4.340 0.003 0.000 0.285 142 L C 0.371 176.938 176.870 -0.504 0.000 1.049 142 L CA -0.622 54.015 54.840 -0.339 0.000 0.804 142 L CB 1.273 43.080 42.059 -0.421 0.000 1.195 142 L HN 0.560 nan 8.230 nan 0.000 0.428 143 T N 2.450 116.739 114.554 -0.441 0.000 2.823 143 T HA 0.563 4.915 4.350 0.003 0.000 0.279 143 T C -0.512 173.918 174.700 -0.450 0.000 0.998 143 T CA -0.340 61.535 62.100 -0.375 0.000 0.994 143 T CB 0.825 69.613 68.868 -0.132 0.000 0.960 143 T HN 0.052 nan 8.240 nan 0.000 0.448 144 F N 2.506 122.506 119.950 0.083 0.000 2.399 144 F HA 0.688 5.217 4.527 0.003 0.000 0.334 144 F C -0.046 175.810 175.800 0.093 0.000 1.097 144 F CA -1.393 56.670 58.000 0.104 0.000 1.076 144 F CB 1.095 40.156 39.000 0.100 0.000 1.162 144 F HN 0.231 nan 8.300 nan 0.000 0.495 145 L N 2.807 124.203 121.223 0.288 0.000 2.441 145 L HA 0.443 4.784 4.340 0.003 0.000 0.270 145 L C -0.707 176.204 176.870 0.068 0.000 0.973 145 L CA -0.523 54.410 54.840 0.156 0.000 0.842 145 L CB 1.437 43.592 42.059 0.159 0.000 1.239 145 L HN 0.595 nan 8.230 nan 0.000 0.406 146 E N 2.190 122.410 120.200 0.032 0.000 2.373 146 E HA 0.414 4.765 4.350 0.003 0.000 0.267 146 E C -0.266 176.257 176.600 -0.129 0.000 1.032 146 E CA 0.220 56.610 56.400 -0.016 0.000 0.889 146 E CB 0.709 30.409 29.700 0.001 0.000 0.984 146 E HN 0.633 nan 8.360 nan 0.000 0.425 147 T N -0.239 114.221 114.554 -0.157 0.000 3.585 147 T HA 0.214 4.565 4.350 0.003 0.000 0.252 147 T C -2.209 172.465 174.700 -0.044 0.000 1.382 147 T CA -1.561 60.401 62.100 -0.230 0.000 1.584 147 T CB 0.680 69.218 68.868 -0.550 0.000 0.892 147 T HN 0.197 nan 8.240 nan 0.000 0.671 148 P HA -0.002 nan 4.420 nan 0.000 0.218 148 P C 0.883 178.180 177.300 -0.005 0.000 1.149 148 P CA 0.514 63.633 63.100 0.033 0.000 0.817 148 P CB -0.063 31.635 31.700 -0.005 0.000 0.785 149 L N -2.030 119.122 121.223 -0.118 0.000 3.678 149 L HA -0.250 4.092 4.340 0.003 0.000 0.425 149 L C 1.405 178.120 176.870 -0.257 0.000 1.240 149 L CA 0.284 54.979 54.840 -0.241 0.000 0.876 149 L CB -2.231 39.578 42.059 -0.417 0.000 1.766 149 L HN -0.047 nan 8.230 nan 0.000 0.917 150 L N -1.149 119.947 121.223 -0.211 0.000 3.445 150 L HA -0.454 3.888 4.340 0.003 0.000 0.349 150 L C 1.718 178.447 176.870 -0.236 0.000 4.406 150 L CA 2.869 57.532 54.840 -0.296 0.000 0.588 150 L CB -0.802 40.949 42.059 -0.513 0.000 3.515 150 L HN 0.576 nan 8.230 nan 0.000 0.667 151 H N -3.033 116.009 119.070 -0.045 0.000 2.586 151 H HA 0.148 4.706 4.556 0.003 0.000 0.273 151 H C -0.134 175.410 175.328 0.359 0.000 0.997 151 H CA 0.695 56.793 56.048 0.083 0.000 1.177 151 H CB 0.092 29.871 29.762 0.028 0.000 1.471 151 H HN 0.435 nan 8.280 nan 0.000 0.538 152 W N 1.983 123.336 121.300 0.089 0.000 1.853 152 W HA 0.330 4.993 4.660 0.004 0.000 0.290 152 W C -2.009 174.543 176.519 0.055 0.000 0.821 152 W CA -2.977 54.420 57.345 0.086 0.000 2.222 152 W CB 0.539 30.052 29.460 0.089 0.000 2.392 152 W HN 0.056 nan 8.180 nan 0.000 0.420 153 P HA -0.140 nan 4.420 nan 0.000 0.223 153 P C 1.259 178.626 177.300 0.112 0.000 1.151 153 P CA 1.707 64.886 63.100 0.132 0.000 0.787 153 P CB 0.275 32.026 31.700 0.086 0.000 0.788 154 D N -0.836 119.639 120.400 0.125 0.000 2.355 154 D HA -0.031 4.611 4.640 0.003 0.000 0.218 154 D C 0.417 176.788 176.300 0.119 0.000 1.004 154 D CA 0.249 54.308 54.000 0.098 0.000 0.880 154 D CB -0.316 40.540 40.800 0.094 0.000 0.911 154 D HN 0.184 nan 8.370 nan 0.000 0.528 155 S N 0.639 116.441 115.700 0.171 0.000 2.580 155 S HA 0.501 4.973 4.470 0.003 0.000 0.274 155 S C 0.268 174.939 174.600 0.118 0.000 1.329 155 S CA -0.780 57.532 58.200 0.187 0.000 1.036 155 S CB 1.343 64.731 63.200 0.314 0.000 0.919 155 S HN 0.378 nan 8.310 nan 0.000 0.515 156 M N 0.131 119.800 119.600 0.115 0.000 2.664 156 M HA 0.731 5.213 4.480 0.003 0.000 0.279 156 M C -1.838 174.623 176.300 0.268 0.000 1.275 156 M CA -1.007 54.352 55.300 0.098 0.000 0.829 156 M CB 1.222 33.911 32.600 0.148 0.000 1.727 156 M HN 0.412 nan 8.290 nan 0.000 0.459 157 F N 0.180 120.237 119.950 0.179 0.000 2.432 157 F HA 0.720 5.249 4.527 0.003 0.000 0.329 157 F C 0.112 176.045 175.800 0.222 0.000 1.076 157 F CA -1.023 57.086 58.000 0.181 0.000 1.018 157 F CB 2.011 41.115 39.000 0.174 0.000 1.201 157 F HN 0.572 nan 8.300 nan 0.000 0.489 158 T N 3.758 118.573 114.554 0.435 0.000 2.807 158 T HA 0.671 5.022 4.350 0.003 0.000 0.279 158 T C -0.875 173.975 174.700 0.251 0.000 0.993 158 T CA -0.441 61.832 62.100 0.289 0.000 0.970 158 T CB 1.160 70.186 68.868 0.264 0.000 0.950 158 T HN 0.126 nan 8.240 nan 0.000 0.441 159 L N 3.401 124.665 121.223 0.069 0.000 2.341 159 L HA 0.503 4.844 4.340 0.003 0.000 0.278 159 L C -0.483 176.377 176.870 -0.016 0.000 1.005 159 L CA -0.708 54.141 54.840 0.014 0.000 0.818 159 L CB 1.486 43.542 42.059 -0.005 0.000 1.259 159 L HN 0.410 nan 8.230 nan 0.000 0.418 160 L N 2.922 124.137 121.223 -0.013 0.000 2.397 160 L HA 0.231 4.572 4.340 0.003 0.000 0.263 160 L C 1.090 177.920 176.870 -0.066 0.000 1.136 160 L CA 0.323 55.156 54.840 -0.012 0.000 1.019 160 L CB -0.276 41.807 42.059 0.040 0.000 1.352 160 L HN 0.654 nan 8.230 nan 0.000 0.420 161 D N 0.774 121.135 120.400 -0.065 0.000 2.104 161 D HA -0.231 4.411 4.640 0.003 0.000 0.194 161 D C 1.628 177.891 176.300 -0.062 0.000 0.994 161 D CA 1.424 55.386 54.000 -0.064 0.000 0.830 161 D CB 0.466 41.233 40.800 -0.054 0.000 0.959 161 D HN 0.551 nan 8.370 nan 0.000 0.452 162 E N -0.138 120.030 120.200 -0.053 0.000 2.208 162 E HA -0.123 4.229 4.350 0.003 0.000 0.193 162 E C 0.708 177.276 176.600 -0.053 0.000 0.988 162 E CA 0.853 57.225 56.400 -0.047 0.000 0.828 162 E CB 0.045 29.723 29.700 -0.036 0.000 0.763 162 E HN 0.342 nan 8.360 nan 0.000 0.478 163 D N -0.724 119.640 120.400 -0.060 0.000 2.349 163 D HA 0.079 4.720 4.640 0.003 0.000 0.215 163 D C 1.044 177.283 176.300 -0.101 0.000 1.016 163 D CA 0.858 54.816 54.000 -0.070 0.000 0.870 163 D CB 0.140 40.903 40.800 -0.062 0.000 0.917 163 D HN 0.282 nan 8.370 nan 0.000 0.524 164 G N 1.110 109.843 108.800 -0.111 0.000 2.221 164 G HA2 -0.292 3.670 3.960 0.003 0.000 0.265 164 G HA3 -0.292 3.670 3.960 0.003 0.000 0.265 164 G C 0.072 174.849 174.900 -0.204 0.000 1.041 164 G CA -0.075 44.940 45.100 -0.141 0.000 0.807 164 G HN 0.380 nan 8.290 nan 0.000 0.502 165 I N -0.108 120.312 120.570 -0.250 0.000 2.362 165 I HA 0.480 4.652 4.170 0.003 0.000 0.289 165 I C -0.041 175.738 176.117 -0.563 0.000 0.994 165 I CA -1.097 59.944 61.300 -0.431 0.000 1.158 165 I CB 1.671 39.372 38.000 -0.499 0.000 1.315 165 I HN 0.070 nan 8.210 nan 0.000 0.451 166 L N 7.652 128.522 121.223 -0.588 0.000 2.280 166 L HA 0.498 4.839 4.340 0.003 0.000 0.287 166 L C -1.120 175.350 176.870 -0.666 0.000 1.023 166 L CA 0.078 54.622 54.840 -0.493 0.000 0.819 166 L CB 0.505 42.345 42.059 -0.366 0.000 1.212 166 L HN 0.236 nan 8.230 nan 0.000 0.420 167 F N 3.691 123.526 119.950 -0.191 0.000 2.405 167 F HA 0.245 4.774 4.527 0.003 0.000 0.358 167 F C 1.422 177.133 175.800 -0.148 0.000 1.151 167 F CA -0.179 57.712 58.000 -0.182 0.000 1.161 167 F CB 0.564 39.492 39.000 -0.119 0.000 1.245 167 F HN 0.664 nan 8.300 nan 0.000 0.545 168 S N 1.740 117.383 115.700 -0.096 0.000 2.597 168 S HA 0.142 4.614 4.470 0.003 0.000 0.224 168 S C 0.644 175.272 174.600 0.047 0.000 0.955 168 S CA -0.034 57.940 58.200 -0.378 0.000 0.933 168 S CB -1.196 61.834 63.200 -0.282 0.000 0.788 168 S HN 0.842 nan 8.310 nan 0.000 0.488 169 N N 2.071 120.825 118.700 0.091 0.000 1.202 169 N HA -0.314 4.428 4.740 0.003 0.000 0.108 169 N C -0.207 175.428 175.510 0.209 0.000 0.816 169 N CA 1.705 54.742 53.050 -0.023 0.000 0.848 169 N CB -1.582 36.774 38.487 -0.219 0.000 0.972 169 N HN 0.090 nan 8.380 nan 0.000 0.645 170 D N -0.071 120.507 120.400 0.296 0.000 2.269 170 D HA 0.135 4.777 4.640 0.003 0.000 0.208 170 D C 0.624 177.208 176.300 0.473 0.000 0.963 170 D CA 1.304 55.559 54.000 0.425 0.000 0.864 170 D CB -0.758 40.263 40.800 0.368 0.000 0.936 170 D HN 0.813 nan 8.370 nan 0.000 0.505 171 A N 0.081 123.205 122.820 0.507 0.000 2.546 171 A HA 0.118 4.439 4.320 0.003 0.000 0.243 171 A C 0.063 177.582 177.584 -0.108 0.000 1.063 171 A CA -0.019 52.134 52.037 0.193 0.000 0.757 171 A CB -0.517 18.497 19.000 0.024 0.000 0.991 171 A HN 0.255 nan 8.150 nan 0.000 0.503 172 F N -0.566 119.452 119.950 0.114 0.000 2.794 172 F HA -0.214 4.315 4.527 0.003 0.000 0.335 172 F C 1.271 177.142 175.800 0.119 0.000 0.653 172 F CA 0.710 58.654 58.000 -0.092 0.000 1.266 172 F CB -1.895 36.911 39.000 -0.324 0.000 1.666 172 F HN 0.910 nan 8.300 nan 0.000 0.314 173 G N -0.234 108.467 108.800 -0.165 0.000 2.599 173 G HA2 0.552 4.514 3.960 0.003 0.000 0.264 173 G HA3 0.552 4.514 3.960 0.003 0.000 0.264 173 G C -0.398 174.009 174.900 -0.822 0.000 1.200 173 G CA -0.215 44.605 45.100 -0.466 0.000 0.896 173 G HN 0.224 nan 8.290 nan 0.000 0.536 174 Q N -0.837 118.728 119.800 -0.392 0.000 2.340 174 Q HA 0.308 4.649 4.340 0.003 0.000 0.276 174 Q C -1.186 174.807 176.000 -0.011 0.000 1.048 174 Q CA -0.801 54.935 55.803 -0.111 0.000 0.832 174 Q CB 1.788 30.590 28.738 0.107 0.000 1.373 174 Q HN 0.567 nan 8.270 nan 0.000 0.409 175 H N 2.253 121.495 119.070 0.286 0.000 3.014 175 H HA 0.394 4.952 4.556 0.003 0.000 0.266 175 H C -0.840 174.545 175.328 0.096 0.000 1.455 175 H CA 0.121 56.244 56.048 0.125 0.000 1.402 175 H CB -0.219 29.561 29.762 0.029 0.000 1.626 175 H HN 0.403 nan 8.280 nan 0.000 0.520 176 L N 1.751 123.047 121.223 0.122 0.000 2.431 176 L HA 0.274 4.616 4.340 0.003 0.000 0.266 176 L C -0.467 176.369 176.870 -0.056 0.000 0.978 176 L CA -0.639 54.228 54.840 0.044 0.000 0.822 176 L CB 2.775 44.841 42.059 0.012 0.000 1.310 176 L HN 0.456 nan 8.230 nan 0.000 0.409 177 C N 3.327 122.568 119.300 -0.098 0.000 2.362 177 C HA 0.705 5.167 4.460 0.003 0.000 0.309 177 C C -0.163 174.669 174.990 -0.263 0.000 1.110 177 C CA -0.531 58.312 59.018 -0.291 0.000 1.485 177 C CB -0.957 26.549 27.740 -0.389 0.000 1.949 177 C HN 0.863 nan 8.230 nan 0.000 0.419 178 C N 6.681 125.825 119.300 -0.261 0.000 2.561 178 C HA 0.536 4.998 4.460 0.003 0.000 0.319 178 C C -1.055 173.832 174.990 -0.172 0.000 1.198 178 C CA -0.805 58.144 59.018 -0.116 0.000 1.665 178 C CB 2.062 29.741 27.740 -0.102 0.000 2.258 178 C HN 0.657 nan 8.230 nan 0.000 0.493 179 P HA -0.044 nan 4.420 nan 0.000 0.223 179 P C -0.119 177.105 177.300 -0.127 0.000 1.151 179 P CA 1.124 64.222 63.100 -0.003 0.000 0.787 179 P CB 0.163 31.936 31.700 0.122 0.000 0.788 180 Q N -0.552 119.172 119.800 -0.127 0.000 2.293 180 Q HA 0.248 4.590 4.340 0.003 0.000 0.251 180 Q C 1.290 177.128 176.000 -0.270 0.000 0.930 180 Q CA 0.100 55.805 55.803 -0.164 0.000 0.893 180 Q CB 0.758 29.428 28.738 -0.114 0.000 1.215 180 Q HN -0.061 nan 8.270 nan 0.000 0.425 181 R N 0.990 121.304 120.500 -0.309 0.000 2.282 181 R HA 0.281 4.623 4.340 0.003 0.000 0.195 181 R C -0.113 176.001 176.300 -0.310 0.000 0.909 181 R CA 0.189 56.036 56.100 -0.423 0.000 1.039 181 R CB 0.308 30.290 30.300 -0.530 0.000 1.015 181 R HN 0.522 nan 8.270 nan 0.000 0.513 182 L N 1.836 122.916 121.223 -0.238 0.000 2.344 182 L HA 0.154 4.495 4.340 0.003 0.000 0.272 182 L C 1.399 178.113 176.870 -0.260 0.000 1.035 182 L CA -0.732 53.975 54.840 -0.222 0.000 0.807 182 L CB 1.281 43.248 42.059 -0.152 0.000 1.237 182 L HN 0.000 nan 8.230 nan 0.000 0.442 183 D N 1.710 121.904 120.400 -0.343 0.000 2.133 183 D HA -0.280 4.362 4.640 0.003 0.000 0.195 183 D C 1.585 177.768 176.300 -0.195 0.000 0.997 183 D CA 1.792 55.552 54.000 -0.400 0.000 0.840 183 D CB -0.207 40.302 40.800 -0.485 0.000 0.947 183 D HN 0.673 nan 8.370 nan 0.000 0.452 184 R N 0.498 120.924 120.500 -0.123 0.000 2.307 184 R HA 0.095 4.436 4.340 0.003 0.000 0.199 184 R C 1.339 177.604 176.300 -0.058 0.000 1.000 184 R CA 0.694 56.757 56.100 -0.061 0.000 1.023 184 R CB -0.414 29.861 30.300 -0.041 0.000 0.908 184 R HN 0.192 nan 8.270 nan 0.000 0.473 185 E N 1.270 121.419 120.200 -0.084 0.000 2.479 185 E HA 0.147 4.498 4.350 0.003 0.000 0.193 185 E C 0.487 177.055 176.600 -0.053 0.000 1.049 185 E CA 0.054 56.414 56.400 -0.067 0.000 0.870 185 E CB 0.266 29.915 29.700 -0.085 0.000 0.944 185 E HN 0.519 nan 8.360 nan 0.000 0.492 186 I N -3.249 117.287 120.570 -0.056 0.000 3.002 186 I HA 0.551 4.723 4.170 0.003 0.000 0.310 186 I C -2.775 173.344 176.117 0.003 0.000 1.087 186 I CA -3.285 57.998 61.300 -0.028 0.000 1.017 186 I CB 1.578 39.550 38.000 -0.047 0.000 1.226 186 I HN -0.362 nan 8.210 nan 0.000 0.443 187 P HA 0.035 nan 4.420 nan 0.000 0.263 187 P C 0.473 177.829 177.300 0.092 0.000 1.195 187 P CA 0.050 63.196 63.100 0.077 0.000 0.762 187 P CB 0.558 32.325 31.700 0.112 0.000 0.799 188 E N 2.823 123.082 120.200 0.099 0.000 2.130 188 E HA -0.263 4.089 4.350 0.003 0.000 0.196 188 E C 1.339 178.025 176.600 0.144 0.000 0.998 188 E CA 1.729 58.198 56.400 0.115 0.000 0.806 188 E CB -0.281 29.490 29.700 0.118 0.000 0.738 188 E HN 0.558 nan 8.360 nan 0.000 0.459 189 Y N 0.793 121.148 120.300 0.092 0.000 2.097 189 Y HA -0.244 4.307 4.550 0.003 0.000 0.282 189 Y C 2.295 178.272 175.900 0.128 0.000 1.152 189 Y CA 1.743 59.909 58.100 0.110 0.000 1.136 189 Y CB -0.243 38.270 38.460 0.089 0.000 0.975 189 Y HN 0.020 nan 8.280 nan 0.000 0.498 190 I N -0.166 120.507 120.570 0.172 0.000 2.179 190 I HA -0.263 3.909 4.170 0.003 0.000 0.242 190 I C 2.428 178.573 176.117 0.046 0.000 1.088 190 I CA 1.268 62.639 61.300 0.119 0.000 1.357 190 I CB -1.544 36.546 38.000 0.150 0.000 1.051 190 I HN 0.398 nan 8.210 nan 0.000 0.409 191 L N 0.423 121.676 121.223 0.050 0.000 1.989 191 L HA -0.207 4.135 4.340 0.003 0.000 0.211 191 L C 2.396 179.365 176.870 0.164 0.000 1.071 191 L CA 1.974 56.844 54.840 0.050 0.000 0.749 191 L CB -0.490 41.561 42.059 -0.014 0.000 0.890 191 L HN 0.071 nan 8.230 nan 0.000 0.431 192 M N -1.007 118.689 119.600 0.161 0.000 2.254 192 M HA -0.131 4.351 4.480 0.003 0.000 0.265 192 M C 1.999 178.415 176.300 0.194 0.000 1.066 192 M CA 1.367 56.833 55.300 0.275 0.000 1.123 192 M CB -1.427 31.300 32.600 0.213 0.000 1.388 192 M HN 0.343 nan 8.290 nan 0.000 0.425 193 D N 0.351 120.712 120.400 -0.066 0.000 2.178 193 D HA -0.018 4.624 4.640 0.003 0.000 0.202 193 D C 1.900 178.256 176.300 0.093 0.000 0.974 193 D CA 1.388 55.336 54.000 -0.085 0.000 0.841 193 D CB 0.265 40.862 40.800 -0.338 0.000 0.953 193 D HN 0.268 nan 8.370 nan 0.000 0.478 194 A N 0.376 123.286 122.820 0.150 0.000 1.897 194 A HA 0.106 4.428 4.320 0.003 0.000 0.215 194 A C 2.330 180.121 177.584 0.344 0.000 1.181 194 A CA 1.803 53.992 52.037 0.252 0.000 0.620 194 A CB -0.941 18.190 19.000 0.219 0.000 0.821 194 A HN 0.262 nan 8.150 nan 0.000 0.443 195 A N -0.107 122.941 122.820 0.381 0.000 1.940 195 A HA -0.191 4.131 4.320 0.003 0.000 0.219 195 A C 2.261 180.053 177.584 0.348 0.000 1.176 195 A CA 1.831 54.188 52.037 0.534 0.000 0.631 195 A CB -0.486 18.994 19.000 0.800 0.000 0.814 195 A HN 0.581 nan 8.150 nan 0.000 0.446 196 R N -0.251 120.325 120.500 0.127 0.000 2.073 196 R HA -0.088 4.254 4.340 0.003 0.000 0.229 196 R C 2.214 178.394 176.300 -0.200 0.000 1.120 196 R CA 1.714 57.536 56.100 -0.464 0.000 0.967 196 R CB -0.271 29.981 30.300 -0.080 0.000 0.862 196 R HN 0.490 nan 8.270 nan 0.000 0.436 197 K N -0.457 119.984 120.400 0.069 0.000 2.148 197 K HA -0.156 4.166 4.320 0.003 0.000 0.204 197 K C 1.822 178.598 176.600 0.292 0.000 1.050 197 K CA 1.247 57.602 56.287 0.113 0.000 0.942 197 K CB -0.161 32.414 32.500 0.126 0.000 0.724 197 K HN 0.159 nan 8.250 nan 0.000 0.446 198 F N 0.183 120.312 119.950 0.298 0.000 2.113 198 F HA -0.218 4.310 4.527 0.003 0.000 0.297 198 F C 2.116 178.036 175.800 0.201 0.000 1.103 198 F CA 1.497 59.721 58.000 0.373 0.000 1.248 198 F CB -0.332 38.846 39.000 0.298 0.000 0.999 198 F HN 0.069 nan 8.300 nan 0.000 0.475 199 Y N 0.458 120.877 120.300 0.200 0.000 2.128 199 Y HA -0.254 4.298 4.550 0.002 0.000 0.284 199 Y C 2.401 178.185 175.900 -0.194 0.000 1.154 199 Y CA 1.750 59.777 58.100 -0.122 0.000 1.149 199 Y CB -0.711 37.367 38.460 -0.636 0.000 0.976 199 Y HN 0.097 nan 8.280 nan 0.000 0.505 200 A N 0.304 123.146 122.820 0.037 0.000 1.940 200 A HA -0.230 4.092 4.320 0.003 0.000 0.219 200 A C 2.003 179.548 177.584 -0.065 0.000 1.176 200 A CA 2.071 54.129 52.037 0.035 0.000 0.631 200 A CB -0.678 18.368 19.000 0.076 0.000 0.814 200 A HN 0.643 nan 8.150 nan 0.000 0.446 201 N N -1.145 117.557 118.700 0.003 0.000 2.409 201 N HA 0.138 4.880 4.740 0.003 0.000 0.174 201 N C 1.314 176.796 175.510 -0.046 0.000 1.037 201 N CA 0.897 53.967 53.050 0.033 0.000 0.898 201 N CB 0.221 38.867 38.487 0.264 0.000 1.010 201 N HN 0.452 nan 8.380 nan 0.000 0.445 202 L N -0.280 120.881 121.223 -0.103 0.000 2.685 202 L HA 0.244 4.586 4.340 0.003 0.000 0.235 202 L C 1.311 178.101 176.870 -0.134 0.000 1.070 202 L CA 0.145 54.932 54.840 -0.089 0.000 0.888 202 L CB 0.453 42.395 42.059 -0.196 0.000 1.203 202 L HN -0.032 nan 8.230 nan 0.000 0.499 203 I N -1.239 119.090 120.570 -0.400 0.000 3.939 203 I HA 0.036 4.207 4.170 0.003 0.000 0.313 203 I C 2.231 177.896 176.117 -0.753 0.000 1.274 203 I CA 0.612 61.479 61.300 -0.720 0.000 1.301 203 I CB -1.027 36.172 38.000 -1.335 0.000 1.105 203 I HN 0.056 nan 8.210 nan 0.000 0.427 204 T N 3.913 118.094 114.554 -0.622 0.000 2.592 204 T HA -0.135 4.217 4.350 0.003 0.000 0.267 204 T C -0.389 174.096 174.700 -0.357 0.000 1.060 204 T CA 2.246 64.096 62.100 -0.417 0.000 1.167 204 T CB -1.596 66.840 68.868 -0.719 0.000 0.863 204 T HN 0.278 nan 8.240 nan 0.000 0.431 205 P HA 0.058 nan 4.420 nan 0.000 0.230 205 P C 1.000 178.189 177.300 -0.185 0.000 1.158 205 P CA 0.875 63.832 63.100 -0.239 0.000 0.769 205 P CB -0.352 31.225 31.700 -0.205 0.000 0.807 206 L N -1.372 119.687 121.223 -0.274 0.000 2.611 206 L HA 0.162 4.503 4.340 0.003 0.000 0.229 206 L C 2.204 178.919 176.870 -0.258 0.000 1.137 206 L CA 0.073 54.726 54.840 -0.312 0.000 0.901 206 L CB -0.714 41.029 42.059 -0.527 0.000 1.098 206 L HN -0.124 nan 8.230 nan 0.000 0.456 207 S N 0.664 116.259 115.700 -0.176 0.000 2.370 207 S HA -0.162 4.310 4.470 0.003 0.000 0.226 207 S C 1.984 176.532 174.600 -0.086 0.000 1.033 207 S CA 1.417 59.579 58.200 -0.064 0.000 1.011 207 S CB -0.047 63.180 63.200 0.045 0.000 0.852 207 S HN 0.441 nan 8.310 nan 0.000 0.457 208 K N 0.723 121.065 120.400 -0.096 0.000 2.148 208 K HA 0.031 4.353 4.320 0.003 0.000 0.204 208 K C 1.907 178.435 176.600 -0.119 0.000 1.050 208 K CA 0.889 57.124 56.287 -0.087 0.000 0.942 208 K CB -0.292 32.164 32.500 -0.074 0.000 0.724 208 K HN 0.301 nan 8.250 nan 0.000 0.446 209 L N 0.387 121.513 121.223 -0.161 0.000 2.156 209 L HA -0.133 4.209 4.340 0.003 0.000 0.208 209 L C 2.253 178.992 176.870 -0.218 0.000 1.095 209 L CA 0.485 55.216 54.840 -0.182 0.000 0.770 209 L CB -0.371 41.555 42.059 -0.221 0.000 0.914 209 L HN -0.062 nan 8.230 nan 0.000 0.439 210 V N 0.380 120.135 119.914 -0.266 0.000 2.252 210 V HA -0.328 3.794 4.120 0.003 0.000 0.249 210 V C 2.403 178.187 176.094 -0.516 0.000 1.056 210 V CA 2.012 64.077 62.300 -0.391 0.000 1.022 210 V CB -0.452 31.181 31.823 -0.316 0.000 0.641 210 V HN 0.350 nan 8.190 nan 0.000 0.445 211 L N -0.740 120.299 121.223 -0.306 0.000 2.083 211 L HA -0.209 4.133 4.340 0.003 0.000 0.209 211 L C 2.523 179.362 176.870 -0.052 0.000 1.083 211 L CA 1.642 56.384 54.840 -0.163 0.000 0.752 211 L CB -0.603 41.433 42.059 -0.039 0.000 0.899 211 L HN 0.298 nan 8.230 nan 0.000 0.433 212 K N -0.078 120.279 120.400 -0.072 0.000 2.148 212 K HA -0.186 4.136 4.320 0.003 0.000 0.204 212 K C 2.115 178.719 176.600 0.006 0.000 1.050 212 K CA 0.919 57.192 56.287 -0.024 0.000 0.942 212 K CB -0.024 32.447 32.500 -0.049 0.000 0.724 212 K HN -0.042 nan 8.250 nan 0.000 0.446 213 K N 0.415 120.795 120.400 -0.032 0.000 2.062 213 K HA -0.051 4.271 4.320 0.003 0.000 0.205 213 K C 1.618 178.378 176.600 0.266 0.000 1.051 213 K CA 1.204 57.522 56.287 0.052 0.000 0.941 213 K CB -0.169 32.325 32.500 -0.009 0.000 0.719 213 K HN -0.062 nan 8.250 nan 0.000 0.440 214 F N 1.983 121.997 119.950 0.107 0.000 2.095 214 F HA -0.201 4.328 4.527 0.003 0.000 0.298 214 F C 1.824 177.663 175.800 0.065 0.000 1.104 214 F CA 1.421 59.487 58.000 0.110 0.000 1.232 214 F CB -1.139 37.929 39.000 0.114 0.000 0.987 214 F HN 0.151 nan 8.300 nan 0.000 0.475 215 D N -0.067 120.478 120.400 0.241 0.000 2.104 215 D HA -0.211 4.431 4.640 0.003 0.000 0.194 215 D C 2.191 178.550 176.300 0.099 0.000 0.994 215 D CA 1.432 55.510 54.000 0.130 0.000 0.830 215 D CB -0.543 40.307 40.800 0.084 0.000 0.959 215 D HN 0.422 nan 8.370 nan 0.000 0.452 216 E N 0.443 120.703 120.200 0.099 0.000 2.110 216 E HA -0.128 4.224 4.350 0.003 0.000 0.193 216 E C 2.058 178.708 176.600 0.084 0.000 0.988 216 E CA 0.548 56.991 56.400 0.072 0.000 0.804 216 E CB 0.170 29.904 29.700 0.056 0.000 0.745 216 E HN 0.001 nan 8.360 nan 0.000 0.458 217 V N 1.462 121.451 119.914 0.125 0.000 2.343 217 V HA -0.258 3.863 4.120 0.003 0.000 0.247 217 V C 2.517 178.649 176.094 0.065 0.000 1.051 217 V CA 2.176 64.545 62.300 0.116 0.000 1.036 217 V CB -0.466 31.459 31.823 0.171 0.000 0.654 217 V HN 0.286 nan 8.190 nan 0.000 0.451 218 K N 0.164 120.600 120.400 0.060 0.000 2.025 218 K HA -0.260 4.062 4.320 0.003 0.000 0.207 218 K C 2.162 178.777 176.600 0.025 0.000 1.049 218 K CA 1.953 58.257 56.287 0.029 0.000 0.933 218 K CB -0.140 32.377 32.500 0.029 0.000 0.714 218 K HN 0.432 nan 8.250 nan 0.000 0.438 219 E N 0.960 121.180 120.200 0.034 0.000 2.118 219 E HA -0.169 4.183 4.350 0.003 0.000 0.195 219 E C 1.713 178.327 176.600 0.022 0.000 0.992 219 E CA 1.382 57.797 56.400 0.026 0.000 0.804 219 E CB -0.172 29.544 29.700 0.028 0.000 0.741 219 E HN 0.413 nan 8.360 nan 0.000 0.458 220 L N -0.858 120.382 121.223 0.029 0.000 2.554 220 L HA 0.185 4.527 4.340 0.003 0.000 0.226 220 L C 1.401 178.282 176.870 0.017 0.000 1.137 220 L CA 0.354 55.210 54.840 0.026 0.000 0.863 220 L CB -0.229 41.852 42.059 0.037 0.000 0.985 220 L HN 0.440 nan 8.230 nan 0.000 0.451 221 G N 0.383 109.190 108.800 0.012 0.000 2.221 221 G HA2 -0.287 3.674 3.960 0.003 0.000 0.265 221 G HA3 -0.287 3.674 3.960 0.003 0.000 0.265 221 G C 0.607 175.504 174.900 -0.006 0.000 1.041 221 G CA 0.426 45.526 45.100 -0.000 0.000 0.807 221 G HN 0.378 nan 8.290 nan 0.000 0.502 222 L N -1.150 120.074 121.223 0.002 0.000 2.513 222 L HA 0.362 4.704 4.340 0.003 0.000 0.222 222 L C 2.637 179.490 176.870 -0.028 0.000 1.096 222 L CA 0.459 55.296 54.840 -0.005 0.000 0.857 222 L CB -0.170 41.902 42.059 0.022 0.000 1.026 222 L HN 0.343 nan 8.230 nan 0.000 0.469 223 L N 0.679 121.881 121.223 -0.035 0.000 1.973 223 L HA -0.210 4.132 4.340 0.003 0.000 0.208 223 L C 2.495 179.308 176.870 -0.094 0.000 1.073 223 L CA 1.758 56.550 54.840 -0.079 0.000 0.746 223 L CB -0.284 41.715 42.059 -0.100 0.000 0.891 223 L HN 0.345 nan 8.230 nan 0.000 0.433 224 E N -0.461 119.692 120.200 -0.077 0.000 2.335 224 E HA -0.438 3.914 4.350 0.003 0.000 0.236 224 E C 1.933 178.483 176.600 -0.083 0.000 1.103 224 E CA 2.036 58.391 56.400 -0.075 0.000 1.010 224 E CB -0.753 28.914 29.700 -0.054 0.000 0.859 224 E HN 0.356 nan 8.360 nan 0.000 0.473 225 R N 0.911 121.364 120.500 -0.080 0.000 2.159 225 R HA -0.056 4.285 4.340 0.003 0.000 0.252 225 R C 1.321 177.555 176.300 -0.110 0.000 1.144 225 R CA 1.312 57.359 56.100 -0.088 0.000 0.961 225 R CB -1.075 29.173 30.300 -0.087 0.000 0.877 225 R HN 0.451 nan 8.270 nan 0.000 0.444 226 I N 1.637 122.126 120.570 -0.136 0.000 2.742 226 I HA -0.194 3.977 4.170 0.003 0.000 0.287 226 I C 0.854 176.872 176.117 -0.164 0.000 1.186 226 I CA 0.507 61.704 61.300 -0.172 0.000 1.417 226 I CB 0.576 38.442 38.000 -0.222 0.000 1.377 226 I HN 0.307 nan 8.210 nan 0.000 0.556 227 Q N 6.941 126.642 119.800 -0.165 0.000 2.402 227 Q HA 0.279 4.621 4.340 0.003 0.000 0.231 227 Q C 0.043 175.950 176.000 -0.154 0.000 0.888 227 Q CA 0.547 56.264 55.803 -0.142 0.000 0.938 227 Q CB 1.091 29.755 28.738 -0.123 0.000 1.086 227 Q HN 0.738 nan 8.270 nan 0.000 0.543 228 M N 0.323 119.801 119.600 -0.203 0.000 2.373 228 M HA 0.393 4.875 4.480 0.003 0.000 0.290 228 M C -2.037 174.095 176.300 -0.280 0.000 1.143 228 M CA -0.273 54.906 55.300 -0.201 0.000 0.949 228 M CB 2.012 34.483 32.600 -0.215 0.000 1.756 228 M HN -0.072 nan 8.290 nan 0.000 0.494 229 I N 3.636 124.085 120.570 -0.202 0.000 2.362 229 I HA 0.592 4.764 4.170 0.003 0.000 0.289 229 I C -0.225 175.833 176.117 -0.098 0.000 0.994 229 I CA -0.600 60.557 61.300 -0.238 0.000 1.158 229 I CB 1.939 39.729 38.000 -0.350 0.000 1.315 229 I HN 0.796 nan 8.210 nan 0.000 0.451 230 A N 9.359 132.021 122.820 -0.263 0.000 2.399 230 A HA 0.671 4.993 4.320 0.003 0.000 0.327 230 A C -2.601 175.019 177.584 0.061 0.000 1.367 230 A CA -1.448 50.475 52.037 -0.189 0.000 0.842 230 A CB 0.084 18.664 19.000 -0.699 0.000 1.142 230 A HN 0.341 nan 8.150 nan 0.000 0.495 231 P HA 0.238 nan 4.420 nan 0.000 0.284 231 P C 0.748 178.248 177.300 0.332 0.000 1.292 231 P CA -0.353 62.906 63.100 0.264 0.000 0.800 231 P CB 1.244 33.105 31.700 0.267 0.000 1.188 232 S N -2.489 113.338 115.700 0.212 0.000 2.562 232 S HA 0.056 4.528 4.470 0.003 0.000 0.221 232 S C 0.556 175.111 174.600 -0.075 0.000 0.975 232 S CA 0.332 58.587 58.200 0.092 0.000 0.918 232 S CB -0.721 62.385 63.200 -0.156 0.000 0.772 232 S HN 0.462 nan 8.310 nan 0.000 0.531 233 H N 0.184 119.380 119.070 0.211 0.000 2.806 233 H HA 0.573 5.130 4.556 0.003 0.000 0.367 233 H C 0.898 176.229 175.328 0.005 0.000 1.136 233 H CA 0.052 56.171 56.048 0.118 0.000 1.178 233 H CB 1.408 31.203 29.762 0.057 0.000 1.718 233 H HN 0.383 nan 8.280 nan 0.000 0.540 234 G N 2.146 111.002 108.800 0.093 0.000 2.542 234 G HA2 -0.209 3.752 3.960 0.003 0.000 0.235 234 G HA3 -0.209 3.752 3.960 0.003 0.000 0.235 234 G C -0.631 174.196 174.900 -0.121 0.000 1.286 234 G CA -0.629 44.452 45.100 -0.031 0.000 0.904 234 G HN 0.517 nan 8.290 nan 0.000 0.577 235 Q N -0.248 119.400 119.800 -0.254 0.000 2.306 235 Q HA 0.625 4.967 4.340 0.003 0.000 0.241 235 Q C 0.605 176.332 176.000 -0.455 0.000 0.948 235 Q CA -0.324 55.242 55.803 -0.394 0.000 0.886 235 Q CB 1.130 29.544 28.738 -0.541 0.000 1.227 235 Q HN 0.565 nan 8.270 nan 0.000 0.457 236 I N 0.960 121.323 120.570 -0.344 0.000 2.395 236 I HA 0.115 4.287 4.170 0.003 0.000 0.289 236 I C -0.363 175.553 176.117 -0.336 0.000 1.023 236 I CA -0.368 60.790 61.300 -0.237 0.000 1.350 236 I CB 0.593 38.549 38.000 -0.074 0.000 1.409 236 I HN 0.383 nan 8.210 nan 0.000 0.507 237 W N 5.348 126.573 121.300 -0.124 0.000 2.433 237 W HA 0.212 4.874 4.660 0.003 0.000 0.331 237 W C 1.507 177.926 176.519 -0.166 0.000 1.110 237 W CA -0.519 56.736 57.345 -0.150 0.000 1.450 237 W CB 0.611 29.944 29.460 -0.211 0.000 1.348 237 W HN 0.570 nan 8.180 nan 0.000 0.415 238 T N -2.553 112.026 114.554 0.043 0.000 3.088 238 T HA -0.093 4.258 4.350 0.003 0.000 0.259 238 T C 0.374 175.077 174.700 0.006 0.000 1.122 238 T CA 0.493 62.587 62.100 -0.011 0.000 1.095 238 T CB 0.037 68.881 68.868 -0.039 0.000 0.930 238 T HN 0.208 nan 8.240 nan 0.000 0.508 239 D N 2.361 122.809 120.400 0.080 0.000 2.551 239 D HA 0.294 4.936 4.640 0.003 0.000 0.294 239 D C -1.654 174.648 176.300 0.004 0.000 1.201 239 D CA -2.598 51.426 54.000 0.040 0.000 0.941 239 D CB 1.476 42.318 40.800 0.071 0.000 0.995 239 D HN 0.086 nan 8.370 nan 0.000 0.502 240 P HA -0.125 nan 4.420 nan 0.000 0.218 240 P C 1.593 178.636 177.300 -0.429 0.000 1.149 240 P CA 0.557 63.472 63.100 -0.308 0.000 0.817 240 P CB 0.246 31.749 31.700 -0.328 0.000 0.785 241 M N -0.126 119.299 119.600 -0.292 0.000 2.374 241 M HA -0.084 4.397 4.480 0.003 0.000 0.264 241 M C 2.136 178.262 176.300 -0.290 0.000 1.067 241 M CA 1.221 56.345 55.300 -0.293 0.000 1.103 241 M CB -1.365 31.112 32.600 -0.205 0.000 1.402 241 M HN 0.015 nan 8.290 nan 0.000 0.444 242 K N 0.392 120.643 120.400 -0.249 0.000 2.026 242 K HA -0.171 4.150 4.320 0.003 0.000 0.208 242 K C 1.864 178.235 176.600 -0.382 0.000 1.048 242 K CA 1.240 57.398 56.287 -0.215 0.000 0.929 242 K CB -0.098 32.372 32.500 -0.049 0.000 0.713 242 K HN 0.169 nan 8.250 nan 0.000 0.439 243 I N 0.911 121.043 120.570 -0.729 0.000 2.716 243 I HA -0.054 4.118 4.170 0.003 0.000 0.259 243 I C 1.617 177.436 176.117 -0.497 0.000 1.172 243 I CA 0.748 61.513 61.300 -0.892 0.000 1.478 243 I CB 0.080 36.867 38.000 -2.022 0.000 1.104 243 I HN 0.195 nan 8.210 nan 0.000 0.439 244 I N 0.265 120.495 120.570 -0.566 0.000 2.252 244 I HA -0.261 3.911 4.170 0.003 0.000 0.245 244 I C 2.267 178.299 176.117 -0.141 0.000 1.102 244 I CA 1.341 62.411 61.300 -0.383 0.000 1.385 244 I CB -0.282 37.378 38.000 -0.568 0.000 1.064 244 I HN 0.214 nan 8.210 nan 0.000 0.414 245 E N 0.714 120.784 120.200 -0.216 0.000 2.077 245 E HA -0.212 4.140 4.350 0.003 0.000 0.193 245 E C 2.324 178.791 176.600 -0.223 0.000 0.989 245 E CA 1.261 57.559 56.400 -0.171 0.000 0.800 245 E CB -0.183 29.410 29.700 -0.179 0.000 0.746 245 E HN 0.509 nan 8.360 nan 0.000 0.452 246 A N 0.552 123.171 122.820 -0.335 0.000 1.877 246 A HA -0.212 4.110 4.320 0.003 0.000 0.216 246 A C 1.891 179.021 177.584 -0.757 0.000 1.186 246 A CA 1.338 52.919 52.037 -0.761 0.000 0.620 246 A CB -0.842 17.621 19.000 -0.894 0.000 0.822 246 A HN 0.265 nan 8.150 nan 0.000 0.443 247 Y N 0.843 120.998 120.300 -0.241 0.000 2.165 247 Y HA -0.176 4.376 4.550 0.003 0.000 0.286 247 Y C 2.995 178.976 175.900 0.134 0.000 1.155 247 Y CA 1.808 60.042 58.100 0.224 0.000 1.164 247 Y CB -0.995 37.873 38.460 0.680 0.000 0.978 247 Y HN 0.316 nan 8.280 nan 0.000 0.513 248 T N -1.038 113.693 114.554 0.296 0.000 2.788 248 T HA -0.140 4.211 4.350 0.003 0.000 0.268 248 T C 2.178 176.884 174.700 0.010 0.000 1.044 248 T CA 1.360 63.593 62.100 0.223 0.000 1.139 248 T CB -0.806 68.180 68.868 0.196 0.000 0.867 248 T HN 0.551 nan 8.240 nan 0.000 0.454 249 G N 0.123 108.823 108.800 -0.167 0.000 2.394 249 G HA2 -0.140 3.822 3.960 0.003 0.000 0.215 249 G HA3 -0.140 3.822 3.960 0.003 0.000 0.215 249 G C 1.309 176.112 174.900 -0.161 0.000 1.165 249 G CA 0.210 45.187 45.100 -0.204 0.000 0.784 249 G HN 0.413 nan 8.290 nan 0.000 0.535 250 W N 1.176 122.312 121.300 -0.274 0.000 2.363 250 W HA 0.101 4.763 4.660 0.002 0.000 0.296 250 W C 2.819 179.113 176.519 -0.376 0.000 1.212 250 W CA 0.848 57.885 57.345 -0.515 0.000 1.260 250 W CB -0.921 27.726 29.460 -1.354 0.000 1.131 250 W HN 0.321 nan 8.180 nan 0.000 0.530 251 A N -0.194 122.615 122.820 -0.019 0.000 2.066 251 A HA -0.087 4.234 4.320 0.003 0.000 0.218 251 A C 1.772 179.397 177.584 0.068 0.000 1.157 251 A CA 2.022 54.125 52.037 0.109 0.000 0.670 251 A CB -0.844 18.236 19.000 0.134 0.000 0.804 251 A HN 0.229 nan 8.150 nan 0.000 0.453 252 T N -5.301 109.280 114.554 0.046 0.000 3.085 252 T HA 0.441 4.792 4.350 0.003 0.000 0.264 252 T C 1.112 175.835 174.700 0.038 0.000 1.019 252 T CA 0.907 63.028 62.100 0.036 0.000 0.910 252 T CB 0.242 69.127 68.868 0.028 0.000 1.059 252 T HN 1.604 nan 8.240 nan 0.000 0.542 253 G N 2.452 111.287 108.800 0.059 0.000 2.160 253 G HA2 -0.200 3.762 3.960 0.003 0.000 0.244 253 G HA3 -0.200 3.762 3.960 0.003 0.000 0.244 253 G C 0.014 174.950 174.900 0.060 0.000 1.022 253 G CA -0.171 44.972 45.100 0.073 0.000 0.741 253 G HN 0.444 nan 8.290 nan 0.000 0.508 254 M N 0.666 120.294 119.600 0.046 0.000 2.194 254 M HA 0.465 4.947 4.480 0.003 0.000 0.347 254 M C 0.665 177.002 176.300 0.063 0.000 1.439 254 M CA -0.242 55.074 55.300 0.027 0.000 1.131 254 M CB 0.364 32.950 32.600 -0.023 0.000 1.733 254 M HN 0.707 nan 8.290 nan 0.000 0.467 255 V N 0.523 120.473 119.914 0.060 0.000 2.876 255 V HA 0.636 4.758 4.120 0.003 0.000 0.312 255 V C -0.196 175.934 176.094 0.059 0.000 1.085 255 V CA -1.189 61.159 62.300 0.080 0.000 0.945 255 V CB 2.282 34.152 31.823 0.079 0.000 1.017 255 V HN 0.606 nan 8.190 nan 0.000 0.428 256 D N 1.207 121.649 120.400 0.069 0.000 2.384 256 D HA 0.244 4.886 4.640 0.003 0.000 0.244 256 D C 0.054 176.384 176.300 0.049 0.000 1.251 256 D CA -0.064 53.969 54.000 0.055 0.000 0.961 256 D CB 0.819 41.657 40.800 0.063 0.000 1.116 256 D HN 0.779 nan 8.370 nan 0.000 0.484 257 E N 0.746 120.969 120.200 0.038 0.000 2.166 257 E HA 0.266 4.618 4.350 0.003 0.000 0.279 257 E C 0.075 176.693 176.600 0.031 0.000 1.095 257 E CA 0.142 56.559 56.400 0.030 0.000 0.888 257 E CB 0.897 30.609 29.700 0.020 0.000 1.041 257 E HN 0.137 nan 8.360 nan 0.000 0.414 258 R N 2.413 122.933 120.500 0.033 0.000 2.561 258 R HA 0.346 4.688 4.340 0.003 0.000 0.266 258 R C -1.958 174.361 176.300 0.033 0.000 1.091 258 R CA -0.537 55.585 56.100 0.035 0.000 0.927 258 R CB 1.467 31.800 30.300 0.055 0.000 1.240 258 R HN 0.300 nan 8.270 nan 0.000 0.449 259 V N 2.784 122.712 119.914 0.024 0.000 2.495 259 V HA 0.476 4.598 4.120 0.003 0.000 0.298 259 V C -0.396 175.726 176.094 0.046 0.000 1.031 259 V CA -0.528 61.788 62.300 0.026 0.000 0.871 259 V CB 2.151 33.972 31.823 -0.003 0.000 0.988 259 V HN 0.796 nan 8.190 nan 0.000 0.432 260 T N 4.431 119.028 114.554 0.073 0.000 2.770 260 T HA 0.526 4.878 4.350 0.003 0.000 0.283 260 T C -0.339 174.443 174.700 0.137 0.000 0.988 260 T CA -0.287 61.889 62.100 0.127 0.000 0.957 260 T CB 1.378 70.344 68.868 0.163 0.000 0.930 260 T HN 0.337 nan 8.240 nan 0.000 0.443 261 V N 5.517 125.527 119.914 0.159 0.000 2.427 261 V HA 0.575 4.697 4.120 0.003 0.000 0.286 261 V C -0.208 176.078 176.094 0.319 0.000 1.034 261 V CA -0.666 61.760 62.300 0.210 0.000 0.893 261 V CB 1.191 33.104 31.823 0.149 0.000 0.982 261 V HN 0.767 nan 8.190 nan 0.000 0.452 262 I N 6.041 126.819 120.570 0.347 0.000 2.619 262 I HA 0.639 4.811 4.170 0.003 0.000 0.292 262 I C -0.956 175.341 176.117 0.299 0.000 1.100 262 I CA -0.588 60.882 61.300 0.284 0.000 1.043 262 I CB 1.994 40.072 38.000 0.130 0.000 1.239 262 I HN 0.768 nan 8.210 nan 0.000 0.420 263 Y N 2.809 123.180 120.300 0.119 0.000 2.638 263 Y HA 0.781 5.332 4.550 0.003 0.000 0.335 263 Y C -1.995 173.908 175.900 0.004 0.000 1.155 263 Y CA -0.994 57.114 58.100 0.012 0.000 1.046 263 Y CB 1.630 40.165 38.460 0.125 0.000 1.303 263 Y HN 0.415 nan 8.280 nan 0.000 0.460 264 D N -0.054 120.315 120.400 -0.051 0.000 2.552 264 D HA 0.646 5.287 4.640 0.003 0.000 0.239 264 D C -1.560 174.725 176.300 -0.025 0.000 1.139 264 D CA -0.045 53.863 54.000 -0.153 0.000 0.914 264 D CB 2.867 43.602 40.800 -0.109 0.000 1.461 264 D HN 0.812 nan 8.370 nan 0.000 0.462 265 T N 0.422 114.850 114.554 -0.211 0.000 2.889 265 T HA 0.374 4.725 4.350 0.003 0.000 0.315 265 T C 0.394 174.819 174.700 -0.459 0.000 1.291 265 T CA -0.302 61.667 62.100 -0.218 0.000 1.028 265 T CB 1.252 70.133 68.868 0.022 0.000 1.235 265 T HN 0.329 nan 8.240 nan 0.000 0.491 266 M N 0.950 120.294 119.600 -0.427 0.000 2.718 266 M HA 0.254 4.736 4.480 0.003 0.000 0.259 266 M C 1.215 177.266 176.300 -0.415 0.000 1.240 266 M CA 0.874 55.867 55.300 -0.512 0.000 1.210 266 M CB 0.136 32.373 32.600 -0.606 0.000 1.281 266 M HN 0.710 nan 8.290 nan 0.000 0.515 267 H N -0.823 118.182 119.070 -0.108 0.000 2.755 267 H HA 0.327 4.884 4.556 0.003 0.000 0.273 267 H C 1.047 176.327 175.328 -0.079 0.000 1.055 267 H CA 0.356 56.353 56.048 -0.085 0.000 1.191 267 H CB 0.814 30.533 29.762 -0.071 0.000 1.536 267 H HN 0.598 nan 8.280 nan 0.000 0.529 268 G N -0.160 108.642 108.800 0.004 0.000 2.213 268 G HA2 -0.345 3.617 3.960 0.003 0.000 0.226 268 G HA3 -0.345 3.617 3.960 0.003 0.000 0.226 268 G C 1.354 176.224 174.900 -0.051 0.000 0.992 268 G CA 0.500 45.581 45.100 -0.033 0.000 0.632 268 G HN 0.345 nan 8.290 nan 0.000 0.511 269 S N 0.255 115.951 115.700 -0.007 0.000 2.368 269 S HA -0.048 4.424 4.470 0.003 0.000 0.224 269 S C 2.358 176.951 174.600 -0.011 0.000 1.029 269 S CA 2.152 60.349 58.200 -0.005 0.000 0.988 269 S CB -0.343 62.879 63.200 0.037 0.000 0.838 269 S HN 0.623 nan 8.310 nan 0.000 0.462 270 T N 1.612 116.169 114.554 0.006 0.000 2.867 270 T HA -0.053 4.299 4.350 0.003 0.000 0.268 270 T C 1.810 176.471 174.700 -0.065 0.000 1.057 270 T CA 0.958 63.094 62.100 0.060 0.000 1.136 270 T CB -0.129 68.763 68.868 0.040 0.000 0.874 270 T HN 0.348 nan 8.240 nan 0.000 0.466 271 R N 1.290 121.638 120.500 -0.254 0.000 2.081 271 R HA -0.061 4.281 4.340 0.003 0.000 0.235 271 R C 2.208 178.153 176.300 -0.591 0.000 1.131 271 R CA 1.400 57.090 56.100 -0.684 0.000 0.960 271 R CB -0.047 29.995 30.300 -0.429 0.000 0.856 271 R HN 0.287 nan 8.270 nan 0.000 0.436 272 K N -0.032 120.159 120.400 -0.348 0.000 2.097 272 K HA -0.132 4.189 4.320 0.003 0.000 0.206 272 K C 2.181 178.687 176.600 -0.156 0.000 1.049 272 K CA 1.972 58.104 56.287 -0.258 0.000 0.933 272 K CB -0.115 32.305 32.500 -0.134 0.000 0.717 272 K HN 0.240 nan 8.250 nan 0.000 0.442 273 M N 0.238 119.777 119.600 -0.101 0.000 2.117 273 M HA -0.154 4.328 4.480 0.003 0.000 0.262 273 M C 2.425 178.558 176.300 -0.279 0.000 1.065 273 M CA 1.598 56.840 55.300 -0.098 0.000 1.114 273 M CB -0.319 32.333 32.600 0.086 0.000 1.361 273 M HN 0.227 nan 8.290 nan 0.000 0.408 274 A N -0.492 122.199 122.820 -0.216 0.000 1.933 274 A HA -0.184 4.138 4.320 0.003 0.000 0.218 274 A C 1.752 179.289 177.584 -0.078 0.000 1.175 274 A CA 1.488 53.386 52.037 -0.232 0.000 0.628 274 A CB -1.259 17.643 19.000 -0.164 0.000 0.814 274 A HN 0.564 nan 8.150 nan 0.000 0.444 275 H N -0.865 118.072 119.070 -0.223 0.000 2.387 275 H HA -0.065 4.493 4.556 0.003 0.000 0.299 275 H C 2.515 177.779 175.328 -0.106 0.000 1.090 275 H CA 0.771 56.738 56.048 -0.134 0.000 1.332 275 H CB 0.051 29.754 29.762 -0.098 0.000 1.386 275 H HN 0.582 nan 8.280 nan 0.000 0.516 276 A N 1.093 123.928 122.820 0.024 0.000 1.929 276 A HA -0.090 4.231 4.320 0.003 0.000 0.216 276 A C 2.412 179.949 177.584 -0.078 0.000 1.176 276 A CA 0.829 52.887 52.037 0.035 0.000 0.628 276 A CB -0.563 18.465 19.000 0.046 0.000 0.816 276 A HN 0.251 nan 8.150 nan 0.000 0.444 277 I N -0.047 120.398 120.570 -0.208 0.000 2.163 277 I HA -0.325 3.847 4.170 0.003 0.000 0.243 277 I C 2.974 178.942 176.117 -0.247 0.000 1.085 277 I CA 1.234 62.362 61.300 -0.286 0.000 1.347 277 I CB -0.319 37.401 38.000 -0.467 0.000 1.044 277 I HN 0.357 nan 8.210 nan 0.000 0.408 278 A N 0.131 122.842 122.820 -0.182 0.000 1.933 278 A HA -0.262 4.060 4.320 0.003 0.000 0.218 278 A C 2.205 179.676 177.584 -0.188 0.000 1.175 278 A CA 2.013 53.959 52.037 -0.153 0.000 0.628 278 A CB -0.538 18.389 19.000 -0.122 0.000 0.814 278 A HN 0.407 nan 8.150 nan 0.000 0.444 279 E N -0.007 120.090 120.200 -0.172 0.000 2.077 279 E HA -0.052 4.300 4.350 0.003 0.000 0.193 279 E C 2.016 178.312 176.600 -0.507 0.000 0.989 279 E CA 1.550 57.862 56.400 -0.145 0.000 0.800 279 E CB -0.775 28.974 29.700 0.083 0.000 0.746 279 E HN 0.412 nan 8.360 nan 0.000 0.452 280 G N 0.276 108.528 108.800 -0.913 0.000 2.421 280 G HA2 -0.249 3.712 3.960 0.003 0.000 0.216 280 G HA3 -0.249 3.712 3.960 0.003 0.000 0.216 280 G C 1.724 176.186 174.900 -0.731 0.000 1.171 280 G CA 1.239 45.394 45.100 -1.575 0.000 0.775 280 G HN 0.448 nan 8.290 nan 0.000 0.543 281 A N 0.455 123.026 122.820 -0.416 0.000 1.902 281 A HA 0.023 4.344 4.320 0.003 0.000 0.217 281 A C 2.455 179.929 177.584 -0.183 0.000 1.181 281 A CA 1.819 53.715 52.037 -0.234 0.000 0.623 281 A CB -0.373 18.533 19.000 -0.156 0.000 0.818 281 A HN 0.384 nan 8.150 nan 0.000 0.443 282 M N 0.409 119.898 119.600 -0.185 0.000 2.213 282 M HA -0.155 4.327 4.480 0.003 0.000 0.263 282 M C 2.418 178.667 176.300 -0.085 0.000 1.062 282 M CA 1.683 56.916 55.300 -0.111 0.000 1.105 282 M CB -0.352 32.194 32.600 -0.090 0.000 1.385 282 M HN 0.680 nan 8.290 nan 0.000 0.417 283 S N -0.205 115.419 115.700 -0.126 0.000 2.442 283 S HA -0.114 4.358 4.470 0.003 0.000 0.236 283 S C 1.449 176.037 174.600 -0.019 0.000 1.007 283 S CA 0.935 59.120 58.200 -0.025 0.000 0.965 283 S CB -0.343 62.891 63.200 0.057 0.000 0.773 283 S HN 0.430 nan 8.310 nan 0.000 0.504 284 E N 0.924 121.088 120.200 -0.060 0.000 2.502 284 E HA 0.173 4.524 4.350 0.003 0.000 0.194 284 E C 1.404 177.991 176.600 -0.021 0.000 1.062 284 E CA 0.518 56.898 56.400 -0.034 0.000 0.867 284 E CB -0.285 29.386 29.700 -0.049 0.000 0.888 284 E HN 0.746 nan 8.360 nan 0.000 0.510 285 G N 1.599 110.386 108.800 -0.021 0.000 2.155 285 G HA2 -0.306 3.656 3.960 0.003 0.000 0.257 285 G HA3 -0.306 3.656 3.960 0.003 0.000 0.257 285 G C 0.631 175.525 174.900 -0.009 0.000 0.983 285 G CA 0.632 45.726 45.100 -0.010 0.000 0.676 285 G HN 0.295 nan 8.290 nan 0.000 0.528 286 V N -2.267 117.636 119.914 -0.018 0.000 3.036 286 V HA 0.752 4.874 4.120 0.003 0.000 0.308 286 V C 0.618 176.706 176.094 -0.009 0.000 1.070 286 V CA -0.714 61.581 62.300 -0.009 0.000 1.056 286 V CB 1.726 33.542 31.823 -0.012 0.000 1.084 286 V HN 0.187 nan 8.190 nan 0.000 0.471 287 D N 1.094 121.498 120.400 0.006 0.000 2.372 287 D HA 0.468 5.110 4.640 0.003 0.000 0.243 287 D C -0.648 175.652 176.300 0.000 0.000 1.121 287 D CA 0.288 54.294 54.000 0.010 0.000 0.898 287 D CB 1.329 42.149 40.800 0.033 0.000 1.202 287 D HN 0.608 nan 8.370 nan 0.000 0.428 288 V N 4.459 124.366 119.914 -0.011 0.000 2.668 288 V HA 0.458 4.580 4.120 0.003 0.000 0.304 288 V C -0.379 175.694 176.094 -0.036 0.000 1.071 288 V CA -0.928 61.357 62.300 -0.025 0.000 0.894 288 V CB 1.925 33.715 31.823 -0.056 0.000 1.008 288 V HN 0.476 nan 8.190 nan 0.000 0.425 289 R N 3.023 123.509 120.500 -0.024 0.000 2.637 289 R HA 0.804 5.145 4.340 0.003 0.000 0.291 289 R C -1.348 174.874 176.300 -0.129 0.000 0.963 289 R CA -0.718 55.320 56.100 -0.102 0.000 0.901 289 R CB 2.379 32.666 30.300 -0.022 0.000 1.160 289 R HN 0.450 nan 8.270 nan 0.000 0.457 290 V N 3.885 123.633 119.914 -0.276 0.000 2.483 290 V HA 0.429 4.551 4.120 0.003 0.000 0.297 290 V C -1.203 174.724 176.094 -0.278 0.000 1.027 290 V CA -0.801 61.425 62.300 -0.123 0.000 0.855 290 V CB 1.318 33.128 31.823 -0.022 0.000 0.995 290 V HN 0.576 nan 8.190 nan 0.000 0.424 291 Y N 2.504 122.884 120.300 0.133 0.000 2.485 291 Y HA 0.663 5.215 4.550 0.003 0.000 0.345 291 Y C 0.115 175.962 175.900 -0.087 0.000 0.998 291 Y CA -0.691 57.434 58.100 0.040 0.000 1.059 291 Y CB 2.009 40.476 38.460 0.012 0.000 1.234 291 Y HN 0.690 nan 8.280 nan 0.000 0.461 292 C N 4.960 124.232 119.300 -0.046 0.000 2.369 292 C HA 0.458 4.919 4.460 0.003 0.000 0.322 292 C C 1.130 176.001 174.990 -0.199 0.000 1.258 292 C CA -0.662 58.066 59.018 -0.483 0.000 1.487 292 C CB -0.686 26.824 27.740 -0.384 0.000 2.165 292 C HN 1.038 nan 8.230 nan 0.000 0.483 293 L N 2.993 124.085 121.223 -0.217 0.000 2.362 293 L HA -0.044 4.297 4.340 0.003 0.000 0.219 293 L C 2.141 179.001 176.870 -0.017 0.000 1.134 293 L CA 1.044 55.837 54.840 -0.078 0.000 0.807 293 L CB -0.632 41.401 42.059 -0.044 0.000 0.927 293 L HN 0.881 nan 8.230 nan 0.000 0.447 294 H N -0.031 118.975 119.070 -0.107 0.000 2.495 294 H HA -0.071 4.487 4.556 0.003 0.000 0.287 294 H C 1.904 177.213 175.328 -0.032 0.000 1.033 294 H CA 1.267 57.286 56.048 -0.048 0.000 1.307 294 H CB 0.464 30.188 29.762 -0.063 0.000 1.401 294 H HN 0.218 nan 8.280 nan 0.000 0.555 295 E N -0.632 119.542 120.200 -0.043 0.000 2.391 295 E HA 0.090 4.441 4.350 0.003 0.000 0.206 295 E C -0.335 176.252 176.600 -0.022 0.000 0.851 295 E CA 0.092 56.469 56.400 -0.038 0.000 1.059 295 E CB 0.764 30.491 29.700 0.045 0.000 1.065 295 E HN 0.410 nan 8.360 nan 0.000 0.512 296 D N 1.556 121.957 120.400 0.001 0.000 2.185 296 D HA 0.212 4.854 4.640 0.003 0.000 0.247 296 D C -0.625 175.643 176.300 -0.054 0.000 1.027 296 D CA -0.357 53.663 54.000 0.033 0.000 0.861 296 D CB 1.854 42.772 40.800 0.196 0.000 1.202 296 D HN -0.143 nan 8.370 nan 0.000 0.453 297 D N -0.215 120.139 120.400 -0.077 0.000 2.341 297 D HA 0.048 4.690 4.640 0.003 0.000 0.245 297 D C 1.628 177.821 176.300 -0.179 0.000 1.106 297 D CA -0.399 53.526 54.000 -0.126 0.000 0.905 297 D CB 1.017 41.746 40.800 -0.119 0.000 1.202 297 D HN 0.318 nan 8.370 nan 0.000 0.426 298 R N 1.161 121.545 120.500 -0.194 0.000 2.127 298 R HA -0.156 4.185 4.340 0.003 0.000 0.238 298 R C 1.579 177.808 176.300 -0.118 0.000 1.134 298 R CA 1.715 57.705 56.100 -0.183 0.000 0.975 298 R CB -0.597 29.509 30.300 -0.323 0.000 0.865 298 R HN 0.396 nan 8.270 nan 0.000 0.447 299 S N 0.197 115.792 115.700 -0.175 0.000 2.428 299 S HA -0.040 4.432 4.470 0.003 0.000 0.230 299 S C 1.630 176.114 174.600 -0.193 0.000 1.014 299 S CA 0.617 58.715 58.200 -0.170 0.000 0.957 299 S CB 0.122 63.096 63.200 -0.377 0.000 0.784 299 S HN 0.321 nan 8.310 nan 0.000 0.499 300 E N 1.389 121.467 120.200 -0.205 0.000 2.122 300 E HA 0.175 4.527 4.350 0.003 0.000 0.190 300 E C 2.046 178.450 176.600 -0.327 0.000 0.977 300 E CA 0.581 56.868 56.400 -0.188 0.000 0.820 300 E CB -0.347 29.279 29.700 -0.123 0.000 0.770 300 E HN 0.592 nan 8.360 nan 0.000 0.462 301 I N 1.266 121.536 120.570 -0.500 0.000 2.226 301 I HA -0.226 3.945 4.170 0.003 0.000 0.245 301 I C 2.480 178.462 176.117 -0.225 0.000 1.100 301 I CA 1.105 62.011 61.300 -0.657 0.000 1.374 301 I CB -0.357 37.344 38.000 -0.498 0.000 1.057 301 I HN -0.009 nan 8.210 nan 0.000 0.413 302 V N -1.465 118.424 119.914 -0.042 0.000 2.809 302 V HA -0.177 3.945 4.120 0.003 0.000 0.256 302 V C 2.355 178.525 176.094 0.127 0.000 1.080 302 V CA 1.389 63.766 62.300 0.128 0.000 1.102 302 V CB -0.879 31.131 31.823 0.311 0.000 0.705 302 V HN 0.379 nan 8.190 nan 0.000 0.475 303 K N 0.355 120.772 120.400 0.028 0.000 2.057 303 K HA -0.229 4.092 4.320 0.003 0.000 0.207 303 K C 1.817 178.443 176.600 0.042 0.000 1.049 303 K CA 2.093 58.395 56.287 0.025 0.000 0.931 303 K CB -0.214 32.287 32.500 0.001 0.000 0.714 303 K HN 0.496 nan 8.250 nan 0.000 0.440 304 D N 0.551 120.976 120.400 0.042 0.000 2.194 304 D HA -0.050 4.592 4.640 0.003 0.000 0.204 304 D C 1.885 178.203 176.300 0.030 0.000 0.964 304 D CA 0.679 54.736 54.000 0.095 0.000 0.846 304 D CB 0.002 40.943 40.800 0.236 0.000 0.962 304 D HN 0.255 nan 8.370 nan 0.000 0.490 305 I N 0.545 121.077 120.570 -0.064 0.000 2.208 305 I HA -0.258 3.914 4.170 0.003 0.000 0.245 305 I C 2.328 178.269 176.117 -0.293 0.000 1.097 305 I CA 0.532 61.682 61.300 -0.250 0.000 1.363 305 I CB -0.136 37.568 38.000 -0.493 0.000 1.051 305 I HN 0.034 nan 8.210 nan 0.000 0.413 306 L N 0.854 122.029 121.223 -0.080 0.000 2.043 306 L HA -0.210 4.132 4.340 0.003 0.000 0.212 306 L C 2.042 178.971 176.870 0.099 0.000 1.075 306 L CA 1.995 56.936 54.840 0.168 0.000 0.752 306 L CB -0.582 41.576 42.059 0.165 0.000 0.891 306 L HN 0.183 nan 8.230 nan 0.000 0.432 307 E N -0.147 120.103 120.200 0.083 0.000 2.403 307 E HA 0.166 4.517 4.350 0.003 0.000 0.187 307 E C 0.008 176.659 176.600 0.085 0.000 1.073 307 E CA 0.061 56.536 56.400 0.125 0.000 0.888 307 E CB 0.006 29.795 29.700 0.148 0.000 1.035 307 E HN 0.392 nan 8.360 nan 0.000 0.471 308 S N -0.748 114.976 115.700 0.041 0.000 2.482 308 S HA 0.436 4.908 4.470 0.003 0.000 0.303 308 S C 1.038 175.655 174.600 0.028 0.000 1.091 308 S CA -0.557 57.664 58.200 0.035 0.000 1.057 308 S CB 1.933 65.149 63.200 0.027 0.000 1.031 308 S HN 0.266 nan 8.310 nan 0.000 0.485 309 G N 1.094 109.917 108.800 0.038 0.000 2.623 309 G HA2 0.445 4.407 3.960 0.003 0.000 0.214 309 G HA3 0.445 4.407 3.960 0.003 0.000 0.214 309 G C 0.228 175.159 174.900 0.053 0.000 1.138 309 G CA 0.442 45.564 45.100 0.036 0.000 0.794 309 G HN 0.926 nan 8.290 nan 0.000 0.535 310 A N -0.260 122.597 122.820 0.062 0.000 2.549 310 A HA 0.723 5.044 4.320 0.003 0.000 0.297 310 A C -0.907 176.728 177.584 0.084 0.000 1.061 310 A CA -0.765 51.324 52.037 0.086 0.000 0.690 310 A CB 1.331 20.365 19.000 0.058 0.000 1.287 310 A HN 0.667 nan 8.150 nan 0.000 0.402 311 I N -1.460 119.168 120.570 0.096 0.000 3.002 311 I HA 0.978 5.150 4.170 0.003 0.000 0.310 311 I C -0.285 175.865 176.117 0.054 0.000 1.087 311 I CA -1.189 60.139 61.300 0.047 0.000 1.017 311 I CB 2.421 40.393 38.000 -0.048 0.000 1.226 311 I HN 0.912 nan 8.210 nan 0.000 0.443 312 A N 4.369 127.248 122.820 0.099 0.000 2.374 312 A HA 0.808 5.130 4.320 0.003 0.000 0.305 312 A C -1.589 176.179 177.584 0.307 0.000 1.053 312 A CA -0.483 51.679 52.037 0.208 0.000 0.726 312 A CB 1.595 20.708 19.000 0.188 0.000 1.229 312 A HN 0.738 nan 8.150 nan 0.000 0.431 313 L N 2.260 123.626 121.223 0.239 0.000 2.381 313 L HA 0.850 5.191 4.340 0.003 0.000 0.274 313 L C 0.059 176.697 176.870 -0.387 0.000 0.988 313 L CA 0.092 54.938 54.840 0.009 0.000 0.824 313 L CB 1.852 43.857 42.059 -0.090 0.000 1.263 313 L HN 0.895 nan 8.230 nan 0.000 0.410 314 G N 3.421 111.746 108.800 -0.793 0.000 2.591 314 G HA2 0.879 4.841 3.960 0.003 0.000 0.306 314 G HA3 0.879 4.841 3.960 0.003 0.000 0.306 314 G C -1.807 172.736 174.900 -0.595 0.000 1.334 314 G CA -0.122 44.013 45.100 -1.609 0.000 0.981 314 G HN 1.011 nan 8.290 nan 0.000 0.491 315 A N 2.952 125.536 122.820 -0.394 0.000 2.594 315 A HA 0.927 5.248 4.320 0.003 0.000 0.296 315 A C -3.072 174.464 177.584 -0.079 0.000 1.061 315 A CA -1.194 50.763 52.037 -0.133 0.000 0.689 315 A CB 2.166 21.149 19.000 -0.028 0.000 1.280 315 A HN 0.556 nan 8.150 nan 0.000 0.406 316 P HA 0.355 nan 4.420 nan 0.000 0.274 316 P C -0.276 177.042 177.300 0.030 0.000 1.256 316 P CA 0.134 63.232 63.100 -0.003 0.000 0.795 316 P CB 0.566 32.253 31.700 -0.022 0.000 1.038 317 T N 1.640 116.203 114.554 0.015 0.000 2.806 317 T HA 0.500 4.852 4.350 0.003 0.000 0.290 317 T C 0.181 174.873 174.700 -0.014 0.000 0.966 317 T CA -0.088 62.019 62.100 0.011 0.000 1.060 317 T CB -0.019 68.853 68.868 0.007 0.000 0.927 317 T HN 0.339 nan 8.240 nan 0.000 0.485 318 I N 3.803 124.356 120.570 -0.028 0.000 2.468 318 I HA 0.295 4.466 4.170 0.003 0.000 0.284 318 I C -1.020 175.061 176.117 -0.060 0.000 1.038 318 I CA -0.839 60.373 61.300 -0.148 0.000 1.083 318 I CB 0.605 38.530 38.000 -0.125 0.000 1.223 318 I HN 0.689 nan 8.210 nan 0.000 0.443 319 Y N 6.381 126.701 120.300 0.034 0.000 3.078 319 Y HA -0.258 4.293 4.550 0.003 0.000 0.202 319 Y C 0.828 176.736 175.900 0.014 0.000 1.322 319 Y CA 1.082 59.195 58.100 0.022 0.000 1.118 319 Y CB -2.195 36.273 38.460 0.014 0.000 1.343 319 Y HN 0.856 nan 8.280 nan 0.000 0.499 320 D N -2.193 118.287 120.400 0.134 0.000 3.028 320 D HA -0.185 4.457 4.640 0.003 0.000 0.207 320 D C 0.246 176.579 176.300 0.054 0.000 1.100 320 D CA 1.646 55.694 54.000 0.080 0.000 0.995 320 D CB -0.308 40.539 40.800 0.078 0.000 1.108 320 D HN 0.615 nan 8.370 nan 0.000 0.421 321 E N -0.506 119.724 120.200 0.051 0.000 2.281 321 E HA 0.535 4.886 4.350 0.003 0.000 0.262 321 E C -2.446 174.162 176.600 0.014 0.000 0.933 321 E CA -1.813 54.602 56.400 0.026 0.000 0.809 321 E CB 1.386 31.098 29.700 0.021 0.000 1.242 321 E HN -0.062 nan 8.360 nan 0.000 0.418 322 P HA 0.018 nan 4.420 nan 0.000 0.272 322 P C -0.412 176.900 177.300 0.019 0.000 1.223 322 P CA -0.173 62.935 63.100 0.014 0.000 0.784 322 P CB 0.135 31.834 31.700 -0.003 0.000 0.923 323 Y N 4.825 125.091 120.300 -0.056 0.000 2.895 323 Y HA -0.055 4.497 4.550 0.003 0.000 0.334 323 Y C -1.042 174.833 175.900 -0.042 0.000 1.261 323 Y CA -0.746 57.321 58.100 -0.055 0.000 1.560 323 Y CB -0.054 38.367 38.460 -0.066 0.000 1.253 323 Y HN 0.411 nan 8.280 nan 0.000 0.582 324 P HA -0.153 nan 4.420 nan 0.000 0.229 324 P C 1.256 178.443 177.300 -0.189 0.000 1.160 324 P CA 1.626 64.538 63.100 -0.314 0.000 0.777 324 P CB -0.003 31.502 31.700 -0.325 0.000 0.814 325 S N 0.697 116.305 115.700 -0.153 0.000 2.400 325 S HA -0.158 4.313 4.470 0.003 0.000 0.232 325 S C 2.047 176.647 174.600 0.001 0.000 1.025 325 S CA 1.598 59.795 58.200 -0.004 0.000 0.993 325 S CB -2.043 61.241 63.200 0.141 0.000 0.808 325 S HN 0.184 nan 8.310 nan 0.000 0.478 326 V N 0.488 120.412 119.914 0.016 0.000 2.759 326 V HA 0.169 4.291 4.120 0.003 0.000 0.256 326 V C 2.291 178.375 176.094 -0.016 0.000 1.080 326 V CA 1.527 63.824 62.300 -0.006 0.000 1.101 326 V CB -1.711 30.104 31.823 -0.013 0.000 0.698 326 V HN 0.470 nan 8.190 nan 0.000 0.477 327 G N 0.287 109.071 108.800 -0.027 0.000 2.432 327 G HA2 -0.281 3.681 3.960 0.003 0.000 0.219 327 G HA3 -0.281 3.681 3.960 0.003 0.000 0.219 327 G C 1.405 176.299 174.900 -0.009 0.000 1.135 327 G CA 0.927 46.015 45.100 -0.021 0.000 0.767 327 G HN 0.600 nan 8.290 nan 0.000 0.550 328 D N 0.559 120.947 120.400 -0.020 0.000 2.084 328 D HA -0.095 4.547 4.640 0.003 0.000 0.196 328 D C 2.458 178.768 176.300 0.015 0.000 0.985 328 D CA 0.791 54.779 54.000 -0.020 0.000 0.826 328 D CB -0.276 40.493 40.800 -0.053 0.000 0.978 328 D HN 0.180 nan 8.370 nan 0.000 0.456 329 L N 0.796 122.026 121.223 0.011 0.000 2.079 329 L HA -0.092 4.250 4.340 0.003 0.000 0.210 329 L C 2.459 179.392 176.870 0.104 0.000 1.081 329 L CA 1.297 56.174 54.840 0.061 0.000 0.752 329 L CB -0.545 41.522 42.059 0.012 0.000 0.896 329 L HN 0.099 nan 8.230 nan 0.000 0.433 330 L N -1.488 119.766 121.223 0.051 0.000 2.156 330 L HA -0.182 4.160 4.340 0.003 0.000 0.208 330 L C 2.537 179.458 176.870 0.085 0.000 1.095 330 L CA 1.471 56.342 54.840 0.052 0.000 0.770 330 L CB -0.377 41.693 42.059 0.017 0.000 0.914 330 L HN 0.409 nan 8.230 nan 0.000 0.439 331 M N -1.561 118.089 119.600 0.084 0.000 2.200 331 M HA -0.249 4.232 4.480 0.003 0.000 0.265 331 M C 2.356 178.742 176.300 0.144 0.000 1.066 331 M CA 1.659 57.011 55.300 0.088 0.000 1.127 331 M CB -0.150 32.487 32.600 0.062 0.000 1.379 331 M HN 0.144 nan 8.290 nan 0.000 0.420 332 Y N 1.097 121.404 120.300 0.011 0.000 2.145 332 Y HA -0.204 4.348 4.550 0.003 0.000 0.286 332 Y C 1.800 177.732 175.900 0.054 0.000 1.145 332 Y CA 1.803 59.912 58.100 0.015 0.000 1.148 332 Y CB -0.507 37.961 38.460 0.014 0.000 0.981 332 Y HN 0.206 nan 8.280 nan 0.000 0.507 333 L N -0.679 120.639 121.223 0.159 0.000 2.141 333 L HA -0.178 4.164 4.340 0.003 0.000 0.209 333 L C 2.636 179.587 176.870 0.135 0.000 1.094 333 L CA 1.211 56.159 54.840 0.180 0.000 0.763 333 L CB -0.486 41.748 42.059 0.292 0.000 0.908 333 L HN 0.078 nan 8.230 nan 0.000 0.437 334 R N 0.192 120.752 120.500 0.101 0.000 2.096 334 R HA -0.136 4.206 4.340 0.003 0.000 0.235 334 R C 2.223 178.523 176.300 -0.000 0.000 1.127 334 R CA 1.390 57.531 56.100 0.067 0.000 0.968 334 R CB -0.307 30.029 30.300 0.060 0.000 0.861 334 R HN 0.404 nan 8.270 nan 0.000 0.440 335 G N 0.085 108.855 108.800 -0.050 0.000 2.408 335 G HA2 -0.147 3.814 3.960 0.003 0.000 0.215 335 G HA3 -0.147 3.814 3.960 0.003 0.000 0.215 335 G C 1.361 176.133 174.900 -0.212 0.000 1.156 335 G CA 0.100 45.124 45.100 -0.126 0.000 0.793 335 G HN 0.188 nan 8.290 nan 0.000 0.535 336 L N -0.535 120.520 121.223 -0.280 0.000 2.156 336 L HA 0.101 4.443 4.340 0.003 0.000 0.208 336 L C 0.933 177.585 176.870 -0.364 0.000 1.095 336 L CA 0.530 55.119 54.840 -0.420 0.000 0.770 336 L CB -0.183 41.525 42.059 -0.586 0.000 0.914 336 L HN 0.149 nan 8.230 nan 0.000 0.439 337 K N -0.580 119.717 120.400 -0.171 0.000 3.244 337 K HA -0.235 4.087 4.320 0.003 0.000 0.270 337 K C 0.486 176.987 176.600 -0.165 0.000 1.016 337 K CA 0.173 56.391 56.287 -0.115 0.000 0.754 337 K CB -1.863 30.574 32.500 -0.105 0.000 1.326 337 K HN 0.108 nan 8.250 nan 0.000 0.465 338 F N 1.521 121.385 119.950 -0.144 0.000 2.250 338 F HA -0.207 4.322 4.527 0.002 0.000 0.301 338 F C 2.311 177.977 175.800 -0.224 0.000 1.077 338 F CA 1.837 59.726 58.000 -0.185 0.000 1.348 338 F CB -0.216 38.624 39.000 -0.268 0.000 1.040 338 F HN 0.446 nan 8.300 nan 0.000 0.509 339 N N 1.107 119.753 118.700 -0.090 0.000 2.417 339 N HA -0.229 4.513 4.740 0.003 0.000 0.187 339 N C 1.472 176.951 175.510 -0.051 0.000 1.027 339 N CA 1.084 54.075 53.050 -0.098 0.000 0.891 339 N CB -0.684 37.746 38.487 -0.094 0.000 0.956 339 N HN 0.343 nan 8.380 nan 0.000 0.442 340 R N -0.058 120.411 120.500 -0.052 0.000 2.280 340 R HA 0.007 4.349 4.340 0.003 0.000 0.207 340 R C 1.796 178.086 176.300 -0.015 0.000 1.043 340 R CA 1.474 57.547 56.100 -0.045 0.000 1.006 340 R CB 0.029 30.285 30.300 -0.073 0.000 0.885 340 R HN 0.599 nan 8.270 nan 0.000 0.467 341 T N -2.855 111.707 114.554 0.014 0.000 3.056 341 T HA 0.198 4.549 4.350 0.003 0.000 0.243 341 T C 0.253 174.978 174.700 0.041 0.000 0.995 341 T CA -0.111 62.020 62.100 0.052 0.000 1.091 341 T CB 0.465 69.404 68.868 0.118 0.000 0.990 341 T HN 0.036 nan 8.240 nan 0.000 0.464 342 L N 1.023 122.262 121.223 0.026 0.000 2.735 342 L HA 0.483 4.825 4.340 0.003 0.000 0.258 342 L C -1.473 175.361 176.870 -0.060 0.000 0.920 342 L CA -0.297 54.541 54.840 -0.002 0.000 0.958 342 L CB 1.786 43.856 42.059 0.019 0.000 1.499 342 L HN 0.048 nan 8.230 nan 0.000 0.441 343 T N 4.757 119.271 114.554 -0.067 0.000 2.776 343 T HA 0.400 4.752 4.350 0.003 0.000 0.292 343 T C 0.354 174.997 174.700 -0.095 0.000 0.921 343 T CA -0.144 61.887 62.100 -0.114 0.000 1.038 343 T CB -0.321 68.509 68.868 -0.063 0.000 0.910 343 T HN 0.488 nan 8.240 nan 0.000 0.536 344 R N 2.548 122.938 120.500 -0.183 0.000 2.531 344 R HA 0.312 4.653 4.340 0.003 0.000 0.273 344 R C 0.435 176.807 176.300 0.120 0.000 1.070 344 R CA -0.772 55.311 56.100 -0.030 0.000 1.112 344 R CB 0.604 30.895 30.300 -0.014 0.000 1.049 344 R HN 0.303 nan 8.270 nan 0.000 0.508 345 K N 1.172 121.653 120.400 0.135 0.000 2.185 345 K HA 0.395 4.717 4.320 0.003 0.000 0.271 345 K C -0.475 176.245 176.600 0.200 0.000 1.013 345 K CA -0.248 56.126 56.287 0.145 0.000 0.943 345 K CB 1.702 34.254 32.500 0.087 0.000 0.998 345 K HN 0.676 nan 8.250 nan 0.000 0.468 346 A N 2.502 125.425 122.820 0.172 0.000 2.393 346 A HA 0.548 4.870 4.320 0.003 0.000 0.306 346 A C -1.390 176.247 177.584 0.089 0.000 1.050 346 A CA -0.790 51.316 52.037 0.114 0.000 0.724 346 A CB 1.134 20.172 19.000 0.063 0.000 1.248 346 A HN 0.529 nan 8.150 nan 0.000 0.424 347 L N 3.469 124.747 121.223 0.091 0.000 2.296 347 L HA 0.746 5.087 4.340 0.003 0.000 0.286 347 L C -0.296 176.689 176.870 0.192 0.000 1.023 347 L CA -0.425 54.487 54.840 0.119 0.000 0.812 347 L CB 1.589 43.704 42.059 0.093 0.000 1.223 347 L HN 0.806 nan 8.230 nan 0.000 0.421 348 V N 3.063 123.080 119.914 0.172 0.000 2.630 348 V HA 0.818 4.940 4.120 0.003 0.000 0.305 348 V C -0.477 175.786 176.094 0.281 0.000 1.046 348 V CA -0.558 61.843 62.300 0.167 0.000 0.934 348 V CB 1.123 32.975 31.823 0.050 0.000 1.003 348 V HN 0.862 nan 8.190 nan 0.000 0.451 349 F N 0.551 120.515 119.950 0.023 0.000 2.686 349 F HA 1.066 5.595 4.527 0.002 0.000 0.311 349 F C -0.142 175.676 175.800 0.030 0.000 1.128 349 F CA -0.150 57.865 58.000 0.024 0.000 0.946 349 F CB 1.499 40.510 39.000 0.019 0.000 1.336 349 F HN 1.169 nan 8.300 nan 0.000 0.457 350 G N 0.175 109.052 108.800 0.128 0.000 2.316 350 G HA2 0.454 4.416 3.960 0.003 0.000 0.296 350 G HA3 0.454 4.416 3.960 0.003 0.000 0.296 350 G C -2.222 172.723 174.900 0.074 0.000 1.399 350 G CA -0.390 44.716 45.100 0.010 0.000 0.833 350 G HN 0.936 nan 8.290 nan 0.000 0.565 351 S N -1.144 114.583 115.700 0.045 0.000 2.638 351 S HA 0.882 5.354 4.470 0.003 0.000 0.298 351 S C -0.071 174.538 174.600 0.015 0.000 1.111 351 S CA 0.010 58.237 58.200 0.045 0.000 1.027 351 S CB 1.074 64.307 63.200 0.054 0.000 1.064 351 S HN 1.418 nan 8.310 nan 0.000 0.525 352 M N 1.654 121.242 119.600 -0.020 0.000 2.721 352 M HA 0.712 5.194 4.480 0.003 0.000 0.271 352 M C 0.047 176.184 176.300 -0.273 0.000 1.259 352 M CA -0.479 54.785 55.300 -0.060 0.000 0.835 352 M CB 0.857 33.449 32.600 -0.014 0.000 1.689 352 M HN 0.464 nan 8.290 nan 0.000 0.470 353 G N -1.485 107.137 108.800 -0.297 0.000 3.441 353 G HA2 0.610 4.571 3.960 0.003 0.000 0.263 353 G HA3 0.610 4.571 3.960 0.003 0.000 0.263 353 G C 0.108 174.933 174.900 -0.125 0.000 1.014 353 G CA 0.230 44.868 45.100 -0.770 0.000 0.833 353 G HN 1.200 nan 8.290 nan 0.000 0.514 354 G N 0.495 109.290 108.800 -0.010 0.000 3.535 354 G HA2 0.071 4.033 3.960 0.003 0.000 0.169 354 G HA3 0.071 4.033 3.960 0.003 0.000 0.169 354 G C 0.409 175.307 174.900 -0.004 0.000 1.241 354 G CA -0.005 45.112 45.100 0.029 0.000 1.334 354 G HN 0.108 nan 8.290 nan 0.000 0.717 355 N N 0.697 119.404 118.700 0.012 0.000 2.463 355 N HA 0.325 5.066 4.740 0.003 0.000 0.181 355 N C 1.268 176.781 175.510 0.005 0.000 1.078 355 N CA 0.676 53.728 53.050 0.003 0.000 0.902 355 N CB 0.498 38.994 38.487 0.016 0.000 0.970 355 N HN 0.958 nan 8.380 nan 0.000 0.451 356 G N -0.119 108.687 108.800 0.010 0.000 2.601 356 G HA2 -0.114 3.847 3.960 0.003 0.000 0.261 356 G HA3 -0.114 3.847 3.960 0.003 0.000 0.261 356 G C 0.596 175.506 174.900 0.017 0.000 1.289 356 G CA -0.067 45.039 45.100 0.011 0.000 0.920 356 G HN 0.612 nan 8.290 nan 0.000 0.571 357 G N -3.262 105.547 108.800 0.015 0.000 2.705 357 G HA2 0.304 4.266 3.960 0.003 0.000 0.193 357 G HA3 0.304 4.266 3.960 0.003 0.000 0.193 357 G C 1.656 176.564 174.900 0.013 0.000 1.015 357 G CA 1.367 46.477 45.100 0.017 0.000 0.743 357 G HN 2.288 nan 8.290 nan 0.000 0.476 358 A N 0.956 123.781 122.820 0.009 0.000 1.858 358 A HA 0.107 4.428 4.320 0.003 0.000 0.216 358 A C 2.717 180.296 177.584 -0.009 0.000 1.190 358 A CA 3.553 55.589 52.037 -0.001 0.000 0.617 358 A CB -1.322 17.674 19.000 -0.007 0.000 0.827 358 A HN 1.437 nan 8.150 nan 0.000 0.443 359 T N -2.480 112.072 114.554 -0.004 0.000 2.746 359 T HA -0.001 4.351 4.350 0.003 0.000 0.267 359 T C 1.937 176.643 174.700 0.011 0.000 1.039 359 T CA 1.685 63.785 62.100 0.001 0.000 1.142 359 T CB -1.087 67.796 68.868 0.026 0.000 0.866 359 T HN 0.462 nan 8.240 nan 0.000 0.444 360 G N 1.052 109.861 108.800 0.015 0.000 2.440 360 G HA2 -0.168 3.793 3.960 0.003 0.000 0.218 360 G HA3 -0.168 3.793 3.960 0.003 0.000 0.218 360 G C 1.711 176.620 174.900 0.015 0.000 1.154 360 G CA 1.386 46.496 45.100 0.018 0.000 0.767 360 G HN 0.543 nan 8.290 nan 0.000 0.552 361 T N 1.025 115.585 114.554 0.010 0.000 2.857 361 T HA 0.018 4.369 4.350 0.003 0.000 0.266 361 T C 2.533 177.236 174.700 0.005 0.000 1.048 361 T CA 0.988 63.093 62.100 0.009 0.000 1.139 361 T CB -0.163 68.709 68.868 0.007 0.000 0.874 361 T HN 0.172 nan 8.240 nan 0.000 0.455 362 M N 0.807 120.403 119.600 -0.006 0.000 2.159 362 M HA -0.087 4.394 4.480 0.003 0.000 0.263 362 M C 2.397 178.695 176.300 -0.004 0.000 1.063 362 M CA 1.462 56.751 55.300 -0.017 0.000 1.110 362 M CB -0.333 32.241 32.600 -0.043 0.000 1.374 362 M HN 0.125 nan 8.290 nan 0.000 0.411 363 K N 0.851 121.257 120.400 0.011 0.000 2.032 363 K HA -0.195 4.127 4.320 0.003 0.000 0.209 363 K C 1.654 178.277 176.600 0.038 0.000 1.048 363 K CA 1.703 58.008 56.287 0.029 0.000 0.927 363 K CB 0.005 32.525 32.500 0.034 0.000 0.712 363 K HN 0.360 nan 8.250 nan 0.000 0.441 364 E N 0.525 120.744 120.200 0.032 0.000 2.058 364 E HA -0.208 4.144 4.350 0.003 0.000 0.194 364 E C 2.122 178.748 176.600 0.044 0.000 0.997 364 E CA 1.497 57.918 56.400 0.036 0.000 0.801 364 E CB -0.123 29.593 29.700 0.027 0.000 0.746 364 E HN 0.319 nan 8.360 nan 0.000 0.450 365 L N 0.584 121.828 121.223 0.035 0.000 2.156 365 L HA -0.140 4.202 4.340 0.003 0.000 0.208 365 L C 2.441 179.349 176.870 0.064 0.000 1.095 365 L CA 0.552 55.417 54.840 0.041 0.000 0.770 365 L CB -0.230 41.843 42.059 0.023 0.000 0.914 365 L HN 0.155 nan 8.230 nan 0.000 0.439 366 L N -0.433 120.822 121.223 0.053 0.000 2.056 366 L HA -0.156 4.186 4.340 0.003 0.000 0.207 366 L C 2.882 179.884 176.870 0.221 0.000 1.078 366 L CA 1.060 55.955 54.840 0.092 0.000 0.749 366 L CB -0.582 41.475 42.059 -0.004 0.000 0.901 366 L HN 0.229 nan 8.230 nan 0.000 0.433 367 A N -0.077 122.832 122.820 0.148 0.000 1.908 367 A HA -0.242 4.080 4.320 0.003 0.000 0.218 367 A C 2.106 179.763 177.584 0.122 0.000 1.181 367 A CA 1.730 53.850 52.037 0.138 0.000 0.627 367 A CB -0.474 18.579 19.000 0.089 0.000 0.818 367 A HN 0.458 nan 8.150 nan 0.000 0.445 368 E N -0.440 119.821 120.200 0.101 0.000 2.204 368 E HA -0.080 4.272 4.350 0.003 0.000 0.195 368 E C 1.781 178.446 176.600 0.109 0.000 0.990 368 E CA 0.787 57.237 56.400 0.084 0.000 0.821 368 E CB -0.213 29.525 29.700 0.065 0.000 0.750 368 E HN 0.617 nan 8.360 nan 0.000 0.477 369 A N 0.215 123.144 122.820 0.182 0.000 2.278 369 A HA 0.309 4.630 4.320 0.003 0.000 0.212 369 A C 1.452 179.179 177.584 0.239 0.000 1.213 369 A CA 0.619 52.805 52.037 0.248 0.000 0.840 369 A CB -0.205 19.008 19.000 0.354 0.000 0.866 369 A HN 0.280 nan 8.150 nan 0.000 0.489 370 G N -1.493 107.392 108.800 0.142 0.000 2.149 370 G HA2 -0.242 3.720 3.960 0.003 0.000 0.235 370 G HA3 -0.242 3.720 3.960 0.003 0.000 0.235 370 G C -0.178 174.585 174.900 -0.229 0.000 1.018 370 G CA 0.107 45.190 45.100 -0.029 0.000 0.728 370 G HN 0.355 nan 8.290 nan 0.000 0.508 371 F N 0.111 120.093 119.950 0.053 0.000 2.458 371 F HA 0.545 5.073 4.527 0.002 0.000 0.330 371 F C 0.414 176.235 175.800 0.035 0.000 1.082 371 F CA -1.023 57.002 58.000 0.040 0.000 0.995 371 F CB 1.579 40.599 39.000 0.032 0.000 1.170 371 F HN 0.002 nan 8.300 nan 0.000 0.478 372 D N 2.369 122.884 120.400 0.191 0.000 2.380 372 D HA 0.232 4.873 4.640 0.003 0.000 0.230 372 D C -0.876 175.506 176.300 0.138 0.000 1.154 372 D CA -0.127 53.947 54.000 0.124 0.000 0.859 372 D CB 0.928 41.773 40.800 0.076 0.000 1.045 372 D HN 0.167 nan 8.370 nan 0.000 0.495 373 V N 4.637 124.622 119.914 0.118 0.000 2.372 373 V HA 0.358 4.479 4.120 0.003 0.000 0.261 373 V C 1.373 177.512 176.094 0.075 0.000 1.055 373 V CA -0.038 62.322 62.300 0.100 0.000 0.930 373 V CB 0.391 32.265 31.823 0.086 0.000 1.031 373 V HN 0.717 nan 8.190 nan 0.000 0.479 374 A N 3.212 126.076 122.820 0.074 0.000 1.943 374 A HA 0.215 4.537 4.320 0.003 0.000 0.213 374 A C 0.929 178.544 177.584 0.052 0.000 1.181 374 A CA 0.954 53.026 52.037 0.058 0.000 0.653 374 A CB 0.125 19.158 19.000 0.055 0.000 0.833 374 A HN 0.718 nan 8.150 nan 0.000 0.451 375 C N -2.814 116.521 119.300 0.058 0.000 3.254 375 C HA 0.618 5.079 4.460 0.003 0.000 0.374 375 C C -1.694 173.339 174.990 0.072 0.000 1.710 375 C CA -0.502 58.550 59.018 0.057 0.000 1.149 375 C CB 1.143 28.911 27.740 0.047 0.000 2.019 375 C HN 0.602 nan 8.230 nan 0.000 0.427 376 E N 0.808 121.051 120.200 0.072 0.000 2.314 376 E HA 0.568 4.919 4.350 0.003 0.000 0.272 376 E C -1.716 174.941 176.600 0.095 0.000 0.884 376 E CA -0.203 56.251 56.400 0.090 0.000 0.753 376 E CB 1.661 31.402 29.700 0.068 0.000 1.213 376 E HN 0.556 nan 8.360 nan 0.000 0.432 377 E N 2.991 123.274 120.200 0.138 0.000 2.255 377 E HA 0.223 4.574 4.350 0.003 0.000 0.256 377 E C -1.410 175.277 176.600 0.146 0.000 0.887 377 E CA -0.407 56.066 56.400 0.123 0.000 0.782 377 E CB 1.857 31.620 29.700 0.106 0.000 1.214 377 E HN 0.544 nan 8.360 nan 0.000 0.417 378 E N 2.390 122.650 120.200 0.099 0.000 2.210 378 E HA 0.494 4.846 4.350 0.003 0.000 0.266 378 E C -1.249 175.400 176.600 0.082 0.000 0.883 378 E CA -0.719 55.734 56.400 0.088 0.000 0.761 378 E CB 1.710 31.447 29.700 0.060 0.000 1.156 378 E HN 0.111 nan 8.360 nan 0.000 0.412 379 V N 4.228 124.196 119.914 0.089 0.000 2.680 379 V HA 0.205 4.327 4.120 0.003 0.000 0.309 379 V C -0.984 175.175 176.094 0.108 0.000 1.052 379 V CA -0.857 61.501 62.300 0.097 0.000 0.908 379 V CB 1.623 33.499 31.823 0.088 0.000 1.001 379 V HN 0.664 nan 8.190 nan 0.000 0.431 380 Y N 5.665 125.941 120.300 -0.040 0.000 2.436 380 Y HA 0.462 5.013 4.550 0.003 0.000 0.343 380 Y C 0.303 176.186 175.900 -0.028 0.000 1.008 380 Y CA -0.382 57.641 58.100 -0.129 0.000 1.241 380 Y CB -0.562 37.835 38.460 -0.105 0.000 1.153 380 Y HN 0.696 nan 8.280 nan 0.000 0.521 381 Y N 1.295 121.416 120.300 -0.299 0.000 2.864 381 Y HA -0.389 4.163 4.550 0.004 0.000 0.468 381 Y C 0.365 176.177 175.900 -0.146 0.000 1.175 381 Y CA 0.556 58.469 58.100 -0.311 0.000 2.601 381 Y CB -1.875 36.253 38.460 -0.554 0.000 1.207 381 Y HN 0.297 nan 8.280 nan 0.000 0.627 382 V N 4.339 124.292 119.914 0.065 0.000 2.488 382 V HA 0.261 4.383 4.120 0.003 0.000 0.277 382 V C -2.024 174.088 176.094 0.030 0.000 1.046 382 V CA -1.321 60.991 62.300 0.021 0.000 0.986 382 V CB 0.793 32.603 31.823 -0.021 0.000 0.989 382 V HN 0.292 nan 8.190 nan 0.000 0.475 383 P HA 0.195 nan 4.420 nan 0.000 0.271 383 P C 0.255 177.568 177.300 0.022 0.000 1.216 383 P CA -0.087 63.032 63.100 0.033 0.000 0.771 383 P CB 0.293 32.007 31.700 0.024 0.000 0.864 384 T N -0.713 113.859 114.554 0.030 0.000 2.698 384 T HA 0.248 4.600 4.350 0.003 0.000 0.295 384 T C 1.771 176.477 174.700 0.010 0.000 1.007 384 T CA 0.042 62.154 62.100 0.020 0.000 0.980 384 T CB 0.071 68.955 68.868 0.027 0.000 1.036 384 T HN 0.404 nan 8.240 nan 0.000 0.526 385 G N 0.129 108.930 108.800 0.001 0.000 2.440 385 G HA2 -0.187 3.775 3.960 0.003 0.000 0.218 385 G HA3 -0.187 3.775 3.960 0.003 0.000 0.218 385 G C 1.125 176.019 174.900 -0.009 0.000 1.154 385 G CA 0.758 45.853 45.100 -0.009 0.000 0.767 385 G HN 0.765 nan 8.290 nan 0.000 0.552 386 D N 0.583 120.981 120.400 -0.003 0.000 2.117 386 D HA -0.055 4.587 4.640 0.003 0.000 0.197 386 D C 2.412 178.719 176.300 0.011 0.000 0.987 386 D CA 0.983 54.982 54.000 -0.001 0.000 0.829 386 D CB -0.232 40.571 40.800 0.005 0.000 0.961 386 D HN 0.459 nan 8.370 nan 0.000 0.460 387 E N -0.342 119.870 120.200 0.020 0.000 2.106 387 E HA -0.103 4.249 4.350 0.003 0.000 0.192 387 E C 1.848 178.463 176.600 0.026 0.000 0.984 387 E CA 0.229 56.647 56.400 0.030 0.000 0.806 387 E CB 0.082 29.806 29.700 0.041 0.000 0.750 387 E HN 0.075 nan 8.360 nan 0.000 0.458 388 L N 1.352 122.586 121.223 0.018 0.000 2.093 388 L HA -0.162 4.179 4.340 0.003 0.000 0.208 388 L C 1.573 178.469 176.870 0.044 0.000 1.085 388 L CA 1.677 56.529 54.840 0.021 0.000 0.755 388 L CB -0.663 41.403 42.059 0.011 0.000 0.904 388 L HN 0.075 nan 8.230 nan 0.000 0.435 389 D N -0.655 119.756 120.400 0.017 0.000 2.178 389 D HA -0.074 4.567 4.640 0.003 0.000 0.202 389 D C 2.196 178.539 176.300 0.072 0.000 0.974 389 D CA 1.260 55.264 54.000 0.006 0.000 0.841 389 D CB 0.120 40.890 40.800 -0.050 0.000 0.953 389 D HN 0.285 nan 8.370 nan 0.000 0.478 390 A N 0.012 122.862 122.820 0.050 0.000 1.968 390 A HA -0.128 4.193 4.320 0.003 0.000 0.217 390 A C 2.452 180.067 177.584 0.052 0.000 1.169 390 A CA 0.819 52.888 52.037 0.053 0.000 0.638 390 A CB -0.751 18.271 19.000 0.037 0.000 0.812 390 A HN 0.308 nan 8.150 nan 0.000 0.446 391 C N -2.007 117.315 119.300 0.037 0.000 2.453 391 C HA -0.054 4.408 4.460 0.003 0.000 0.277 391 C C 2.374 177.370 174.990 0.010 0.000 1.262 391 C CA 0.954 59.959 59.018 -0.023 0.000 1.718 391 C CB -1.577 26.124 27.740 -0.066 0.000 2.031 391 C HN 0.713 nan 8.230 nan 0.000 0.480 392 F N 2.211 122.113 119.950 -0.080 0.000 2.065 392 F HA -0.256 4.273 4.527 0.003 0.000 0.298 392 F C 2.446 178.214 175.800 -0.053 0.000 1.112 392 F CA 2.406 60.366 58.000 -0.066 0.000 1.212 392 F CB -0.346 38.627 39.000 -0.045 0.000 0.975 392 F HN 0.186 nan 8.300 nan 0.000 0.476 393 E N 0.865 121.261 120.200 0.327 0.000 2.097 393 E HA -0.232 4.120 4.350 0.003 0.000 0.196 393 E C 2.049 178.673 176.600 0.039 0.000 1.000 393 E CA 1.630 58.146 56.400 0.194 0.000 0.804 393 E CB -0.644 29.143 29.700 0.145 0.000 0.740 393 E HN 0.456 nan 8.360 nan 0.000 0.454 394 A N 0.097 122.920 122.820 0.005 0.000 1.902 394 A HA -0.039 4.283 4.320 0.003 0.000 0.217 394 A C 2.514 180.051 177.584 -0.078 0.000 1.181 394 A CA 1.831 53.850 52.037 -0.030 0.000 0.623 394 A CB -1.350 17.628 19.000 -0.035 0.000 0.818 394 A HN 0.426 nan 8.150 nan 0.000 0.443 395 G N -0.902 107.809 108.800 -0.148 0.000 2.422 395 G HA2 -0.235 3.726 3.960 0.003 0.000 0.218 395 G HA3 -0.235 3.726 3.960 0.003 0.000 0.218 395 G C 1.751 176.526 174.900 -0.207 0.000 1.146 395 G CA 0.953 45.934 45.100 -0.199 0.000 0.769 395 G HN 0.516 nan 8.290 nan 0.000 0.547 396 R N 0.492 120.843 120.500 -0.247 0.000 2.066 396 R HA -0.023 4.318 4.340 0.003 0.000 0.232 396 R C 2.490 178.742 176.300 -0.080 0.000 1.131 396 R CA 1.655 57.640 56.100 -0.193 0.000 0.955 396 R CB -0.327 29.892 30.300 -0.134 0.000 0.851 396 R HN 0.330 nan 8.270 nan 0.000 0.432 397 K N 0.373 120.747 120.400 -0.044 0.000 2.032 397 K HA -0.196 4.126 4.320 0.003 0.000 0.209 397 K C 2.188 178.778 176.600 -0.016 0.000 1.048 397 K CA 1.557 57.836 56.287 -0.013 0.000 0.927 397 K CB -0.242 32.259 32.500 0.002 0.000 0.712 397 K HN 0.092 nan 8.250 nan 0.000 0.441 398 L N 0.870 122.076 121.223 -0.027 0.000 1.989 398 L HA -0.181 4.160 4.340 0.003 0.000 0.211 398 L C 2.243 179.103 176.870 -0.015 0.000 1.071 398 L CA 2.270 57.101 54.840 -0.014 0.000 0.749 398 L CB -0.780 41.267 42.059 -0.020 0.000 0.890 398 L HN 0.261 nan 8.230 nan 0.000 0.431 399 A N -0.604 122.192 122.820 -0.040 0.000 1.883 399 A HA -0.164 4.157 4.320 0.003 0.000 0.217 399 A C 2.447 180.019 177.584 -0.021 0.000 1.186 399 A CA 2.039 54.054 52.037 -0.036 0.000 0.624 399 A CB -1.314 17.645 19.000 -0.068 0.000 0.822 399 A HN 0.607 nan 8.150 nan 0.000 0.444 400 A N -0.222 122.584 122.820 -0.023 0.000 1.940 400 A HA -0.191 4.130 4.320 0.003 0.000 0.219 400 A C 1.947 179.532 177.584 0.001 0.000 1.176 400 A CA 2.259 54.291 52.037 -0.008 0.000 0.631 400 A CB -0.480 18.517 19.000 -0.004 0.000 0.814 400 A HN 0.596 nan 8.150 nan 0.000 0.446 401 E N 0.549 120.751 120.200 0.004 0.000 2.150 401 E HA -0.141 4.211 4.350 0.003 0.000 0.193 401 E C 1.398 178.006 176.600 0.014 0.000 0.985 401 E CA 1.545 57.952 56.400 0.011 0.000 0.814 401 E CB -0.468 29.242 29.700 0.016 0.000 0.752 401 E HN 0.769 nan 8.360 nan 0.000 0.466 402 I N -2.136 118.441 120.570 0.012 0.000 3.793 402 I HA 0.264 4.436 4.170 0.003 0.000 0.315 402 I C 0.871 176.996 176.117 0.014 0.000 1.275 402 I CA -0.205 61.104 61.300 0.016 0.000 1.214 402 I CB 0.031 38.043 38.000 0.020 0.000 1.018 402 I HN -0.197 nan 8.210 nan 0.000 0.439 403 R N 0.000 120.506 120.500 0.009 0.000 2.786 403 R HA 0.000 4.342 4.340 0.003 0.000 0.208 403 R CA 0.000 56.105 56.100 0.009 0.000 0.921 403 R CB 0.000 30.303 30.300 0.006 0.000 0.687 403 R HN 0.000 nan 8.270 nan 0.000 0.535