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 3hhk_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQPE DATA SEQUENCE KGGRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YHS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.561 174.600 -0.065 0.000 1.055 1 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 1 S CB 0.000 63.179 63.200 -0.036 0.000 0.593 2 M N 2.074 121.636 119.600 -0.064 0.000 4.045 2 M HA -0.142 4.338 4.480 0.000 0.000 0.157 2 M C 1.495 177.676 176.300 -0.198 0.000 1.532 2 M CA 0.921 56.163 55.300 -0.097 0.000 1.096 2 M CB -2.319 30.242 32.600 -0.066 0.000 1.346 2 M HN 0.924 nan 8.290 nan 0.000 0.192 3 S N 1.997 117.512 115.700 -0.309 0.000 2.370 3 S HA -0.066 4.404 4.470 0.000 0.000 0.226 3 S C 0.381 174.550 174.600 -0.718 0.000 1.033 3 S CA 1.326 59.216 58.200 -0.518 0.000 1.011 3 S CB 0.036 62.839 63.200 -0.660 0.000 0.852 3 S HN 0.646 nan 8.310 nan 0.000 0.457 4 Y N 0.831 120.943 120.300 -0.313 0.000 2.562 4 Y HA 0.555 5.105 4.550 0.000 0.000 0.345 4 Y C -0.086 175.476 175.900 -0.564 0.000 1.045 4 Y CA -0.905 56.870 58.100 -0.541 0.000 1.028 4 Y CB 2.034 39.976 38.460 -0.864 0.000 1.297 4 Y HN 0.133 nan 8.280 nan 0.000 0.463 5 T N -2.147 112.137 114.554 -0.449 0.000 2.863 5 T HA 0.671 5.022 4.350 0.000 0.000 0.285 5 T C -1.258 173.161 174.700 -0.468 0.000 1.009 5 T CA -0.813 61.081 62.100 -0.343 0.000 0.989 5 T CB 1.049 69.843 68.868 -0.123 0.000 1.004 5 T HN 0.536 nan 8.240 nan 0.000 0.455 6 W N 1.118 122.471 121.300 0.088 0.000 2.666 6 W HA 0.470 5.130 4.660 0.000 0.000 0.334 6 W C 1.516 178.063 176.519 0.045 0.000 1.051 6 W CA -0.814 56.567 57.345 0.060 0.000 1.224 6 W CB 2.005 31.484 29.460 0.032 0.000 1.405 6 W HN 0.916 nan 8.180 nan 0.000 0.513 7 T N -2.138 112.592 114.554 0.294 0.000 3.009 7 T HA 0.289 4.639 4.350 0.000 0.000 0.258 7 T C 1.461 176.245 174.700 0.141 0.000 1.063 7 T CA 1.145 63.347 62.100 0.170 0.000 1.139 7 T CB -0.067 68.880 68.868 0.131 0.000 0.890 7 T HN 1.135 nan 8.240 nan 0.000 0.471 8 G N 1.190 110.080 108.800 0.150 0.000 2.380 8 G HA2 0.099 4.059 3.960 0.000 0.000 0.197 8 G HA3 0.099 4.059 3.960 0.000 0.000 0.197 8 G C 0.347 175.271 174.900 0.041 0.000 1.001 8 G CA -0.142 45.003 45.100 0.074 0.000 0.668 8 G HN 1.054 nan 8.290 nan 0.000 0.483 9 A N 1.243 124.100 122.820 0.062 0.000 2.511 9 A HA 0.630 4.950 4.320 0.000 0.000 0.242 9 A C 0.777 178.368 177.584 0.012 0.000 1.069 9 A CA 0.197 52.258 52.037 0.039 0.000 0.763 9 A CB 0.120 19.153 19.000 0.054 0.000 1.001 9 A HN 0.841 nan 8.150 nan 0.000 0.498 10 L N 2.273 123.488 121.223 -0.012 0.000 2.436 10 L HA 0.230 4.571 4.340 0.000 0.000 0.265 10 L C 0.174 177.022 176.870 -0.036 0.000 1.168 10 L CA -0.262 54.550 54.840 -0.046 0.000 0.815 10 L CB 0.581 42.617 42.059 -0.039 0.000 1.109 10 L HN 0.558 nan 8.230 nan 0.000 0.462 11 I N 1.850 122.379 120.570 -0.069 0.000 2.436 11 I HA 0.050 4.220 4.170 0.000 0.000 0.289 11 I C 0.518 176.624 176.117 -0.019 0.000 1.083 11 I CA 0.086 61.361 61.300 -0.040 0.000 1.372 11 I CB 0.442 38.400 38.000 -0.069 0.000 1.408 11 I HN 0.651 nan 8.210 nan 0.000 0.516 12 T N 5.049 119.604 114.554 0.002 0.000 2.895 12 T HA 0.600 4.950 4.350 0.000 0.000 0.283 12 T C -2.495 172.220 174.700 0.024 0.000 1.014 12 T CA -2.081 60.024 62.100 0.010 0.000 1.037 12 T CB 1.839 70.713 68.868 0.009 0.000 1.006 12 T HN 0.257 nan 8.240 nan 0.000 0.468 13 P HA 0.286 nan 4.420 nan 0.000 0.279 13 P C 0.818 178.140 177.300 0.037 0.000 1.252 13 P CA -0.842 62.281 63.100 0.038 0.000 0.811 13 P CB 0.823 32.545 31.700 0.037 0.000 1.035 14 C N -0.736 118.591 119.300 0.044 0.000 2.696 14 C HA 0.733 5.193 4.460 0.000 0.000 0.264 14 C C 0.898 175.908 174.990 0.035 0.000 1.288 14 C CA 0.031 59.073 59.018 0.039 0.000 1.717 14 C CB -1.193 26.576 27.740 0.048 0.000 1.893 14 C HN 0.675 nan 8.230 nan 0.000 0.577 15 A N 0.146 122.989 122.820 0.038 0.000 2.588 15 A HA 0.810 5.131 4.320 0.000 0.000 0.290 15 A C -0.367 177.243 177.584 0.044 0.000 1.136 15 A CA 0.029 52.089 52.037 0.039 0.000 0.681 15 A CB -0.103 18.922 19.000 0.042 0.000 1.282 15 A HN 1.218 nan 8.150 nan 0.000 0.421 16 A N 0.112 122.959 122.820 0.045 0.000 2.498 16 A HA 0.497 4.817 4.320 0.000 0.000 0.239 16 A C -0.035 177.590 177.584 0.069 0.000 1.068 16 A CA 0.440 52.508 52.037 0.052 0.000 0.766 16 A CB -0.321 18.708 19.000 0.049 0.000 1.003 16 A HN 0.621 nan 8.150 nan 0.000 0.497 17 E N 1.646 121.892 120.200 0.076 0.000 2.165 17 E HA 0.290 4.640 4.350 0.000 0.000 0.266 17 E C -0.950 175.730 176.600 0.134 0.000 0.889 17 E CA -0.414 56.046 56.400 0.100 0.000 0.756 17 E CB 1.581 31.330 29.700 0.082 0.000 1.131 17 E HN 0.738 nan 8.360 nan 0.000 0.411 18 E N 1.238 121.557 120.200 0.199 0.000 2.289 18 E HA 0.082 4.432 4.350 0.000 0.000 0.278 18 E C 0.351 177.168 176.600 0.361 0.000 1.032 18 E CA -0.075 56.488 56.400 0.271 0.000 0.854 18 E CB 1.158 31.066 29.700 0.346 0.000 1.046 18 E HN 0.555 nan 8.360 nan 0.000 0.409 19 S N 2.659 118.549 115.700 0.317 0.000 2.539 19 S HA 0.095 4.566 4.470 0.000 0.000 0.226 19 S C 0.588 175.455 174.600 0.444 0.000 1.054 19 S CA -0.212 58.197 58.200 0.349 0.000 0.910 19 S CB 0.360 63.700 63.200 0.232 0.000 0.818 19 S HN 0.214 nan 8.310 nan 0.000 0.490 20 K N 1.373 121.960 120.400 0.311 0.000 2.174 20 K HA 0.376 4.697 4.320 0.000 0.000 0.275 20 K C -0.805 175.829 176.600 0.056 0.000 1.015 20 K CA -0.748 55.670 56.287 0.218 0.000 0.933 20 K CB 1.063 33.627 32.500 0.107 0.000 1.025 20 K HN 0.211 nan 8.250 nan 0.000 0.463 21 L N 5.415 126.658 121.223 0.033 0.000 2.584 21 L HA 0.072 4.412 4.340 0.000 0.000 0.272 21 L C -2.355 174.228 176.870 -0.478 0.000 1.195 21 L CA -0.864 53.791 54.840 -0.307 0.000 0.920 21 L CB -0.105 41.940 42.059 -0.024 0.000 1.173 21 L HN 0.410 nan 8.230 nan 0.000 0.489 22 P HA 0.227 nan 4.420 nan 0.000 0.271 22 P C -1.027 176.019 177.300 -0.423 0.000 1.216 22 P CA -0.038 62.739 63.100 -0.539 0.000 0.776 22 P CB 0.596 31.913 31.700 -0.638 0.000 0.881 23 I N 2.904 123.287 120.570 -0.312 0.000 2.465 23 I HA 0.376 4.546 4.170 0.000 0.000 0.291 23 I C 0.357 176.358 176.117 -0.192 0.000 1.014 23 I CA -0.706 60.417 61.300 -0.294 0.000 1.093 23 I CB 1.527 39.338 38.000 -0.316 0.000 1.267 23 I HN 0.471 nan 8.210 nan 0.000 0.431 24 N N 4.249 122.853 118.700 -0.160 0.000 3.283 24 N HA 0.467 5.207 4.740 0.000 0.000 0.338 24 N C 0.500 175.967 175.510 -0.073 0.000 1.517 24 N CA -0.378 52.609 53.050 -0.105 0.000 0.733 24 N CB 0.516 38.941 38.487 -0.102 0.000 1.797 24 N HN 0.387 nan 8.380 nan 0.000 0.637 25 A N -0.578 122.210 122.820 -0.053 0.000 2.070 25 A HA 0.098 4.418 4.320 0.000 0.000 0.220 25 A C 1.770 179.339 177.584 -0.025 0.000 1.159 25 A CA 0.977 52.994 52.037 -0.034 0.000 0.656 25 A CB -0.939 18.042 19.000 -0.031 0.000 0.800 25 A HN 0.534 nan 8.150 nan 0.000 0.453 26 L N -1.128 120.078 121.223 -0.029 0.000 2.554 26 L HA 0.048 4.388 4.340 0.000 0.000 0.225 26 L C 2.387 179.287 176.870 0.051 0.000 1.104 26 L CA 0.398 55.239 54.840 0.001 0.000 0.866 26 L CB -0.037 42.001 42.059 -0.036 0.000 1.047 26 L HN 0.202 nan 8.230 nan 0.000 0.468 27 S N 0.524 116.226 115.700 0.005 0.000 2.348 27 S HA -0.152 4.318 4.470 0.000 0.000 0.221 27 S C 1.736 176.387 174.600 0.085 0.000 1.033 27 S CA 1.451 59.653 58.200 0.003 0.000 1.010 27 S CB -0.266 62.855 63.200 -0.133 0.000 0.891 27 S HN 0.453 nan 8.310 nan 0.000 0.442 28 N N 1.580 120.342 118.700 0.104 0.000 2.289 28 N HA -0.072 4.668 4.740 0.000 0.000 0.184 28 N C 1.926 177.457 175.510 0.036 0.000 1.016 28 N CA 1.325 54.441 53.050 0.109 0.000 0.872 28 N CB -0.516 38.015 38.487 0.073 0.000 0.973 28 N HN 0.580 nan 8.380 nan 0.000 0.433 29 S N -0.181 115.537 115.700 0.031 0.000 2.419 29 S HA -0.078 4.393 4.470 0.000 0.000 0.233 29 S C 1.846 176.459 174.600 0.022 0.000 1.016 29 S CA 0.563 58.756 58.200 -0.011 0.000 0.974 29 S CB -0.219 62.992 63.200 0.018 0.000 0.786 29 S HN 0.238 nan 8.310 nan 0.000 0.492 30 L N -0.128 121.138 121.223 0.073 0.000 2.269 30 L HA 0.589 4.929 4.340 0.000 0.000 0.200 30 L C 0.195 177.127 176.870 0.103 0.000 1.069 30 L CA 0.907 55.797 54.840 0.084 0.000 0.804 30 L CB 0.122 41.991 42.059 -0.318 0.000 0.987 30 L HN 0.498 nan 8.230 nan 0.000 0.468 31 L N -1.063 120.201 121.223 0.069 0.000 2.493 31 L HA 0.388 4.728 4.340 0.000 0.000 0.265 31 L C 0.423 177.317 176.870 0.039 0.000 0.954 31 L CA -0.359 54.518 54.840 0.061 0.000 0.844 31 L CB 1.623 43.745 42.059 0.106 0.000 1.302 31 L HN -0.026 nan 8.230 nan 0.000 0.405 32 R N 0.996 121.390 120.500 -0.177 0.000 2.195 32 R HA 0.180 4.520 4.340 0.000 0.000 0.197 32 R C -0.053 175.934 176.300 -0.522 0.000 0.990 32 R CA 0.161 56.027 56.100 -0.390 0.000 1.048 32 R CB 0.219 30.286 30.300 -0.387 0.000 0.997 32 R HN 0.636 nan 8.270 nan 0.000 0.502 33 H N 0.669 119.636 119.070 -0.172 0.000 2.855 33 H HA 0.091 4.647 4.556 0.000 0.000 0.238 33 H C 0.445 175.770 175.328 -0.005 0.000 1.847 33 H CA -0.260 55.722 56.048 -0.110 0.000 1.368 33 H CB -0.014 29.734 29.762 -0.023 0.000 1.758 33 H HN 0.328 nan 8.280 nan 0.000 0.546 34 H N 0.850 120.004 119.070 0.139 0.000 2.421 34 H HA -0.164 4.392 4.556 0.000 0.000 0.298 34 H C 1.982 177.385 175.328 0.125 0.000 1.087 34 H CA 0.940 57.050 56.048 0.103 0.000 1.330 34 H CB 0.316 30.112 29.762 0.056 0.000 1.388 34 H HN 0.629 nan 8.280 nan 0.000 0.526 35 N N 0.937 119.768 118.700 0.218 0.000 2.573 35 N HA -0.121 4.619 4.740 0.000 0.000 0.187 35 N C 1.255 176.869 175.510 0.173 0.000 1.107 35 N CA 0.766 53.916 53.050 0.167 0.000 0.918 35 N CB -0.098 38.452 38.487 0.104 0.000 0.966 35 N HN 0.328 nan 8.380 nan 0.000 0.448 36 M N 0.280 119.995 119.600 0.192 0.000 2.506 36 M HA 0.152 4.632 4.480 0.000 0.000 0.260 36 M C 0.102 176.572 176.300 0.283 0.000 1.104 36 M CA 0.195 55.614 55.300 0.200 0.000 1.112 36 M CB -0.083 32.621 32.600 0.174 0.000 1.401 36 M HN -0.110 nan 8.290 nan 0.000 0.473 37 V N 1.448 121.540 119.914 0.297 0.000 2.427 37 V HA 0.340 4.460 4.120 0.000 0.000 0.286 37 V C -0.667 175.687 176.094 0.433 0.000 1.034 37 V CA -0.784 61.708 62.300 0.319 0.000 0.893 37 V CB 0.870 32.861 31.823 0.281 0.000 0.982 37 V HN 0.397 nan 8.190 nan 0.000 0.452 38 Y N 2.448 122.904 120.300 0.260 0.000 2.597 38 Y HA 0.909 5.459 4.550 0.000 0.000 0.340 38 Y C -0.472 175.502 175.900 0.123 0.000 1.097 38 Y CA -1.446 56.810 58.100 0.261 0.000 1.037 38 Y CB 1.522 40.094 38.460 0.187 0.000 1.305 38 Y HN 0.711 nan 8.280 nan 0.000 0.463 39 A N 1.616 124.488 122.820 0.086 0.000 2.337 39 A HA 0.671 4.991 4.320 0.000 0.000 0.329 39 A C -0.076 177.573 177.584 0.109 0.000 1.146 39 A CA -0.382 51.509 52.037 -0.242 0.000 0.800 39 A CB 0.446 19.058 19.000 -0.646 0.000 1.220 39 A HN 1.098 nan 8.150 nan 0.000 0.472 40 T N 0.145 114.751 114.554 0.087 0.000 2.918 40 T HA 0.529 4.879 4.350 0.000 0.000 0.302 40 T C 0.381 175.135 174.700 0.091 0.000 1.045 40 T CA 0.411 62.619 62.100 0.180 0.000 1.114 40 T CB 0.610 69.600 68.868 0.202 0.000 0.965 40 T HN 1.419 nan 8.240 nan 0.000 0.540 41 T N -1.658 112.955 114.554 0.098 0.000 2.887 41 T HA 0.487 4.837 4.350 0.000 0.000 0.292 41 T C 1.422 176.152 174.700 0.050 0.000 1.087 41 T CA -0.244 61.897 62.100 0.068 0.000 1.009 41 T CB 1.359 70.274 68.868 0.077 0.000 1.203 41 T HN 0.780 nan 8.240 nan 0.000 0.518 42 S N 0.309 116.030 115.700 0.037 0.000 2.440 42 S HA -0.137 4.334 4.470 0.000 0.000 0.238 42 S C 1.761 176.361 174.600 0.001 0.000 1.010 42 S CA 0.582 58.791 58.200 0.016 0.000 0.972 42 S CB -0.591 62.618 63.200 0.016 0.000 0.774 42 S HN 0.701 nan 8.310 nan 0.000 0.501 43 R N 1.776 122.284 120.500 0.013 0.000 2.285 43 R HA 0.109 4.449 4.340 0.000 0.000 0.213 43 R C 2.207 178.502 176.300 -0.008 0.000 1.068 43 R CA 1.038 57.139 56.100 0.002 0.000 1.004 43 R CB -0.388 29.921 30.300 0.015 0.000 0.873 43 R HN 0.730 nan 8.270 nan 0.000 0.467 44 S N -1.765 113.934 115.700 -0.000 0.000 2.554 44 S HA 0.292 4.762 4.470 0.000 0.000 0.226 44 S C 1.746 176.326 174.600 -0.033 0.000 0.980 44 S CA 0.061 58.255 58.200 -0.010 0.000 0.939 44 S CB 0.788 63.998 63.200 0.017 0.000 0.832 44 S HN 0.207 nan 8.310 nan 0.000 0.486 45 A N 2.060 124.850 122.820 -0.050 0.000 1.972 45 A HA 0.192 4.512 4.320 0.000 0.000 0.219 45 A C 2.250 179.737 177.584 -0.162 0.000 1.169 45 A CA 1.518 53.500 52.037 -0.092 0.000 0.635 45 A CB -1.644 17.295 19.000 -0.101 0.000 0.810 45 A HN 0.657 nan 8.150 nan 0.000 0.446 46 G N -0.180 108.523 108.800 -0.161 0.000 2.440 46 G HA2 -0.156 3.805 3.960 0.000 0.000 0.218 46 G HA3 -0.156 3.805 3.960 0.000 0.000 0.218 46 G C 1.369 176.180 174.900 -0.149 0.000 1.154 46 G CA 1.263 46.245 45.100 -0.197 0.000 0.767 46 G HN 0.383 nan 8.290 nan 0.000 0.552 47 L N 0.135 121.304 121.223 -0.090 0.000 2.046 47 L HA 0.066 4.406 4.340 0.000 0.000 0.208 47 L C 2.756 179.602 176.870 -0.041 0.000 1.077 47 L CA 1.504 56.312 54.840 -0.053 0.000 0.747 47 L CB -0.584 41.455 42.059 -0.034 0.000 0.896 47 L HN 0.145 nan 8.230 nan 0.000 0.432 48 R N -0.294 120.176 120.500 -0.050 0.000 2.075 48 R HA -0.124 4.217 4.340 0.000 0.000 0.232 48 R C 2.239 178.517 176.300 -0.038 0.000 1.126 48 R CA 1.391 57.478 56.100 -0.022 0.000 0.963 48 R CB -0.361 29.929 30.300 -0.016 0.000 0.858 48 R HN 0.425 nan 8.270 nan 0.000 0.435 49 Q N -0.173 119.530 119.800 -0.162 0.000 2.112 49 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 49 Q C 1.887 177.871 176.000 -0.027 0.000 0.987 49 Q CA 2.007 57.656 55.803 -0.257 0.000 0.858 49 Q CB -0.076 28.212 28.738 -0.750 0.000 0.905 49 Q HN 0.116 nan 8.270 nan 0.000 0.420 50 K N 0.770 121.155 120.400 -0.026 0.000 2.057 50 K HA -0.111 4.209 4.320 0.000 0.000 0.207 50 K C 1.812 178.502 176.600 0.150 0.000 1.049 50 K CA 1.269 57.597 56.287 0.069 0.000 0.931 50 K CB 0.067 32.584 32.500 0.028 0.000 0.714 50 K HN 0.067 nan 8.250 nan 0.000 0.440 51 K N -0.010 120.468 120.400 0.131 0.000 2.097 51 K HA -0.079 4.241 4.320 0.000 0.000 0.205 51 K C 1.745 178.546 176.600 0.337 0.000 1.050 51 K CA 1.548 57.945 56.287 0.183 0.000 0.938 51 K CB -0.041 32.534 32.500 0.125 0.000 0.718 51 K HN 0.153 nan 8.250 nan 0.000 0.442 52 V N -1.556 118.543 119.914 0.309 0.000 3.623 52 V HA 0.058 4.179 4.120 0.000 0.000 0.271 52 V C 0.354 176.617 176.094 0.282 0.000 1.248 52 V CA 0.229 62.749 62.300 0.367 0.000 1.156 52 V CB -0.018 31.983 31.823 0.297 0.000 0.870 52 V HN -0.038 nan 8.190 nan 0.000 0.453 53 T N 4.422 119.188 114.554 0.353 0.000 2.781 53 T HA 0.716 5.066 4.350 0.000 0.000 0.305 53 T C -0.765 174.102 174.700 0.280 0.000 1.001 53 T CA -0.049 62.224 62.100 0.287 0.000 0.950 53 T CB 0.137 69.285 68.868 0.468 0.000 0.955 53 T HN 0.614 nan 8.240 nan 0.000 0.471 54 F N -0.255 119.787 119.950 0.153 0.000 2.713 54 F HA 0.668 5.195 4.527 0.000 0.000 0.311 54 F C -0.997 174.832 175.800 0.048 0.000 1.141 54 F CA -1.704 56.350 58.000 0.089 0.000 0.939 54 F CB 0.691 39.737 39.000 0.077 0.000 1.325 54 F HN 0.174 nan 8.300 nan 0.000 0.453 55 D N 0.846 121.416 120.400 0.284 0.000 2.345 55 D HA 0.427 5.068 4.640 0.000 0.000 0.247 55 D C -0.868 175.574 176.300 0.236 0.000 1.108 55 D CA 0.042 54.139 54.000 0.161 0.000 0.894 55 D CB 0.884 41.749 40.800 0.108 0.000 1.203 55 D HN 0.574 nan 8.370 nan 0.000 0.430 56 R N 2.382 122.956 120.500 0.122 0.000 2.387 56 R HA 0.575 4.915 4.340 0.000 0.000 0.314 56 R C -0.950 175.381 176.300 0.053 0.000 0.958 56 R CA -0.642 55.529 56.100 0.120 0.000 0.846 56 R CB 1.111 31.451 30.300 0.067 0.000 1.147 56 R HN 0.307 nan 8.270 nan 0.000 0.447 57 L N 1.957 123.208 121.223 0.046 0.000 2.329 57 L HA 0.501 4.842 4.340 0.000 0.000 0.279 57 L C -0.308 176.562 176.870 -0.000 0.000 1.014 57 L CA -0.229 54.618 54.840 0.013 0.000 0.814 57 L CB 1.853 43.916 42.059 0.007 0.000 1.257 57 L HN 0.447 nan 8.230 nan 0.000 0.424 58 Q N 1.798 121.587 119.800 -0.018 0.000 2.323 58 Q HA 0.679 5.019 4.340 0.000 0.000 0.271 58 Q C -1.635 174.338 176.000 -0.045 0.000 1.048 58 Q CA -0.615 55.169 55.803 -0.032 0.000 0.792 58 Q CB 3.106 31.811 28.738 -0.055 0.000 1.280 58 Q HN 0.377 nan 8.270 nan 0.000 0.441 59 V N 4.820 124.711 119.914 -0.038 0.000 2.376 59 V HA 0.419 4.539 4.120 0.000 0.000 0.287 59 V C -0.668 175.422 176.094 -0.008 0.000 1.015 59 V CA -0.529 61.748 62.300 -0.039 0.000 0.834 59 V CB 1.333 33.128 31.823 -0.047 0.000 1.001 59 V HN 0.626 nan 8.190 nan 0.000 0.428 60 L N 5.775 126.958 121.223 -0.065 0.000 2.287 60 L HA 0.627 4.967 4.340 0.000 0.000 0.287 60 L C -0.164 176.717 176.870 0.019 0.000 1.022 60 L CA -0.536 54.227 54.840 -0.127 0.000 0.814 60 L CB 1.591 43.389 42.059 -0.435 0.000 1.217 60 L HN 0.685 nan 8.230 nan 0.000 0.420 61 D N 0.573 121.067 120.400 0.157 0.000 2.588 61 D HA 0.144 4.784 4.640 0.000 0.000 0.268 61 D C 0.274 176.653 176.300 0.132 0.000 1.176 61 D CA -0.612 53.465 54.000 0.129 0.000 1.080 61 D CB 0.882 41.764 40.800 0.135 0.000 1.186 61 D HN 0.295 nan 8.370 nan 0.000 0.619 62 D N -1.080 119.339 120.400 0.031 0.000 2.144 62 D HA -0.161 4.479 4.640 0.000 0.000 0.199 62 D C 1.775 178.087 176.300 0.020 0.000 0.984 62 D CA 1.144 55.135 54.000 -0.015 0.000 0.834 62 D CB -0.142 40.594 40.800 -0.107 0.000 0.955 62 D HN 0.420 nan 8.370 nan 0.000 0.465 63 H N -0.227 118.909 119.070 0.110 0.000 2.352 63 H HA -0.170 4.386 4.556 0.000 0.000 0.299 63 H C 2.042 177.406 175.328 0.060 0.000 1.097 63 H CA 1.046 57.150 56.048 0.092 0.000 1.311 63 H CB -0.721 29.120 29.762 0.132 0.000 1.377 63 H HN 0.331 nan 8.280 nan 0.000 0.504 64 Y N 1.782 122.121 120.300 0.066 0.000 2.097 64 Y HA -0.224 4.327 4.550 0.000 0.000 0.282 64 Y C 2.690 178.542 175.900 -0.080 0.000 1.152 64 Y CA 1.678 59.691 58.100 -0.144 0.000 1.136 64 Y CB -0.086 38.203 38.460 -0.286 0.000 0.975 64 Y HN -0.040 nan 8.280 nan 0.000 0.498 65 R N -0.016 120.552 120.500 0.114 0.000 2.115 65 R HA -0.129 4.211 4.340 0.000 0.000 0.230 65 R C 1.702 177.980 176.300 -0.037 0.000 1.111 65 R CA 1.289 57.404 56.100 0.025 0.000 0.976 65 R CB -0.251 30.102 30.300 0.089 0.000 0.870 65 R HN 0.409 nan 8.270 nan 0.000 0.445 66 D N 0.104 120.502 120.400 -0.003 0.000 2.097 66 D HA -0.123 4.517 4.640 0.000 0.000 0.195 66 D C 1.949 178.233 176.300 -0.027 0.000 0.989 66 D CA 1.081 55.083 54.000 0.003 0.000 0.827 66 D CB -0.212 40.620 40.800 0.053 0.000 0.966 66 D HN -0.030 nan 8.370 nan 0.000 0.456 67 V N 1.073 120.950 119.914 -0.061 0.000 2.343 67 V HA -0.200 3.920 4.120 0.000 0.000 0.247 67 V C 2.451 178.478 176.094 -0.111 0.000 1.051 67 V CA 1.006 63.254 62.300 -0.086 0.000 1.036 67 V CB -0.451 31.286 31.823 -0.143 0.000 0.654 67 V HN 0.140 nan 8.190 nan 0.000 0.451 68 L N 0.503 121.596 121.223 -0.218 0.000 2.042 68 L HA -0.193 4.147 4.340 0.000 0.000 0.210 68 L C 2.395 179.201 176.870 -0.106 0.000 1.076 68 L CA 2.190 56.902 54.840 -0.213 0.000 0.749 68 L CB -0.837 41.030 42.059 -0.320 0.000 0.893 68 L HN 0.261 nan 8.230 nan 0.000 0.432 69 K N -0.589 119.766 120.400 -0.075 0.000 2.057 69 K HA -0.205 4.115 4.320 0.000 0.000 0.207 69 K C 1.946 178.530 176.600 -0.027 0.000 1.049 69 K CA 1.788 58.051 56.287 -0.040 0.000 0.931 69 K CB -0.068 32.417 32.500 -0.024 0.000 0.714 69 K HN 0.498 nan 8.250 nan 0.000 0.440 70 E N 0.133 120.322 120.200 -0.018 0.000 2.077 70 E HA -0.190 4.161 4.350 0.000 0.000 0.193 70 E C 2.060 178.659 176.600 -0.002 0.000 0.989 70 E CA 1.567 57.968 56.400 0.001 0.000 0.800 70 E CB -0.055 29.657 29.700 0.021 0.000 0.746 70 E HN 0.329 nan 8.360 nan 0.000 0.452 71 M N 0.551 120.147 119.600 -0.006 0.000 2.117 71 M HA -0.177 4.303 4.480 0.000 0.000 0.262 71 M C 2.128 178.401 176.300 -0.045 0.000 1.065 71 M CA 1.488 56.775 55.300 -0.023 0.000 1.114 71 M CB -0.138 32.448 32.600 -0.023 0.000 1.361 71 M HN -0.059 nan 8.290 nan 0.000 0.408 72 K N 0.260 120.633 120.400 -0.045 0.000 2.097 72 K HA -0.071 4.249 4.320 0.000 0.000 0.206 72 K C 2.111 178.694 176.600 -0.027 0.000 1.049 72 K CA 1.329 57.592 56.287 -0.040 0.000 0.933 72 K CB -0.253 32.224 32.500 -0.038 0.000 0.717 72 K HN 0.298 nan 8.250 nan 0.000 0.442 73 A N 1.906 124.713 122.820 -0.022 0.000 1.902 73 A HA -0.211 4.109 4.320 0.000 0.000 0.217 73 A C 1.875 179.448 177.584 -0.018 0.000 1.181 73 A CA 1.581 53.610 52.037 -0.015 0.000 0.623 73 A CB -0.258 18.737 19.000 -0.009 0.000 0.818 73 A HN 0.195 nan 8.150 nan 0.000 0.443 74 K N -0.395 119.990 120.400 -0.025 0.000 2.062 74 K HA 0.041 4.361 4.320 0.000 0.000 0.205 74 K C 2.285 178.861 176.600 -0.039 0.000 1.051 74 K CA 0.978 57.245 56.287 -0.034 0.000 0.941 74 K CB -0.310 32.161 32.500 -0.048 0.000 0.719 74 K HN 0.412 nan 8.250 nan 0.000 0.440 75 A N 1.142 123.937 122.820 -0.041 0.000 1.978 75 A HA -0.146 4.174 4.320 0.000 0.000 0.220 75 A C 2.051 179.626 177.584 -0.014 0.000 1.170 75 A CA 1.712 53.730 52.037 -0.031 0.000 0.636 75 A CB -0.483 18.502 19.000 -0.026 0.000 0.810 75 A HN 0.169 nan 8.150 nan 0.000 0.448 76 S N -0.427 115.266 115.700 -0.013 0.000 2.507 76 S HA -0.088 4.383 4.470 0.000 0.000 0.235 76 S C 1.869 176.465 174.600 -0.006 0.000 0.988 76 S CA 1.505 59.702 58.200 -0.005 0.000 0.944 76 S CB -0.451 62.746 63.200 -0.005 0.000 0.762 76 S HN 0.910 nan 8.310 nan 0.000 0.526 77 T N -1.143 113.404 114.554 -0.013 0.000 3.081 77 T HA 0.210 4.560 4.350 0.000 0.000 0.250 77 T C 0.457 175.148 174.700 -0.015 0.000 1.100 77 T CA -0.129 61.963 62.100 -0.013 0.000 1.038 77 T CB -0.189 68.669 68.868 -0.017 0.000 0.962 77 T HN 0.016 nan 8.240 nan 0.000 0.516 78 V N 2.053 121.957 119.914 -0.016 0.000 2.498 78 V HA 0.406 4.526 4.120 0.000 0.000 0.279 78 V C 0.072 176.162 176.094 -0.007 0.000 1.048 78 V CA -0.836 61.453 62.300 -0.018 0.000 0.967 78 V CB 1.192 33.000 31.823 -0.026 0.000 0.988 78 V HN 0.388 nan 8.190 nan 0.000 0.473 79 K N 3.871 124.267 120.400 -0.008 0.000 2.307 79 K HA 0.756 5.076 4.320 0.000 0.000 0.263 79 K C -0.598 176.002 176.600 -0.001 0.000 0.973 79 K CA -0.361 55.926 56.287 -0.000 0.000 0.846 79 K CB 1.393 33.894 32.500 0.001 0.000 1.100 79 K HN 0.832 nan 8.250 nan 0.000 0.438 80 A N 4.013 126.837 122.820 0.005 0.000 2.374 80 A HA 0.543 4.863 4.320 0.000 0.000 0.317 80 A C -1.267 176.329 177.584 0.020 0.000 1.094 80 A CA -0.945 51.095 52.037 0.005 0.000 0.765 80 A CB 0.951 19.949 19.000 -0.004 0.000 1.268 80 A HN 0.841 nan 8.150 nan 0.000 0.438 81 K N 1.186 121.601 120.400 0.024 0.000 2.156 81 K HA 0.741 5.062 4.320 0.000 0.000 0.250 81 K C -1.044 175.579 176.600 0.039 0.000 0.955 81 K CA -0.761 55.544 56.287 0.030 0.000 0.855 81 K CB 1.342 33.855 32.500 0.023 0.000 1.101 81 K HN 0.363 nan 8.250 nan 0.000 0.434 82 L N 2.356 123.598 121.223 0.032 0.000 2.397 82 L HA 0.207 4.547 4.340 0.000 0.000 0.271 82 L C -0.863 175.990 176.870 -0.029 0.000 1.148 82 L CA -0.286 54.562 54.840 0.014 0.000 0.825 82 L CB 0.564 42.630 42.059 0.012 0.000 1.117 82 L HN 0.604 nan 8.230 nan 0.000 0.456 83 L N 3.264 124.452 121.223 -0.059 0.000 2.334 83 L HA 0.419 4.759 4.340 0.000 0.000 0.277 83 L C 0.471 177.227 176.870 -0.191 0.000 1.075 83 L CA 0.243 55.026 54.840 -0.094 0.000 0.804 83 L CB 1.411 43.422 42.059 -0.079 0.000 1.174 83 L HN 0.824 nan 8.230 nan 0.000 0.438 84 S N 1.469 117.069 115.700 -0.167 0.000 2.600 84 S HA 0.199 4.669 4.470 0.000 0.000 0.265 84 S C 1.330 175.779 174.600 -0.252 0.000 1.325 84 S CA -0.676 57.402 58.200 -0.203 0.000 1.002 84 S CB 0.776 63.897 63.200 -0.131 0.000 0.921 84 S HN 0.332 nan 8.310 nan 0.000 0.554 85 V N 1.692 121.425 119.914 -0.301 0.000 2.287 85 V HA -0.187 3.933 4.120 0.000 0.000 0.248 85 V C 2.660 178.620 176.094 -0.224 0.000 1.053 85 V CA 2.471 64.569 62.300 -0.337 0.000 1.027 85 V CB -1.389 30.130 31.823 -0.507 0.000 0.646 85 V HN 0.878 nan 8.190 nan 0.000 0.447 86 E N 0.076 120.176 120.200 -0.168 0.000 2.077 86 E HA -0.210 4.140 4.350 0.000 0.000 0.193 86 E C 2.203 178.730 176.600 -0.122 0.000 0.989 86 E CA 1.464 57.790 56.400 -0.124 0.000 0.800 86 E CB -0.279 29.368 29.700 -0.088 0.000 0.746 86 E HN 0.675 nan 8.360 nan 0.000 0.452 87 E N 0.109 120.231 120.200 -0.129 0.000 2.077 87 E HA -0.170 4.180 4.350 0.000 0.000 0.193 87 E C 2.044 178.541 176.600 -0.173 0.000 0.989 87 E CA 1.016 57.335 56.400 -0.134 0.000 0.800 87 E CB -0.167 29.461 29.700 -0.121 0.000 0.746 87 E HN 0.287 nan 8.360 nan 0.000 0.452 88 A N 0.622 123.333 122.820 -0.183 0.000 1.930 88 A HA -0.186 4.134 4.320 0.000 0.000 0.217 88 A C 2.402 179.891 177.584 -0.158 0.000 1.175 88 A CA 1.099 53.023 52.037 -0.188 0.000 0.627 88 A CB -0.832 18.066 19.000 -0.170 0.000 0.815 88 A HN 0.368 nan 8.150 nan 0.000 0.443 89 C N -0.179 119.037 119.300 -0.140 0.000 2.413 89 C HA -0.077 4.383 4.460 0.000 0.000 0.276 89 C C 2.510 177.437 174.990 -0.105 0.000 1.248 89 C CA 1.237 60.188 59.018 -0.112 0.000 1.742 89 C CB -0.754 26.919 27.740 -0.112 0.000 2.017 89 C HN 0.480 nan 8.230 nan 0.000 0.481 90 K N 0.714 121.051 120.400 -0.106 0.000 2.504 90 K HA 0.096 4.416 4.320 0.000 0.000 0.195 90 K C 1.359 177.920 176.600 -0.064 0.000 1.036 90 K CA 0.726 56.968 56.287 -0.076 0.000 0.984 90 K CB -0.293 32.168 32.500 -0.065 0.000 0.788 90 K HN 0.561 nan 8.250 nan 0.000 0.488 91 L N 0.824 121.967 121.223 -0.134 0.000 2.592 91 L HA 0.032 4.372 4.340 0.000 0.000 0.227 91 L C 0.297 177.093 176.870 -0.123 0.000 1.127 91 L CA 0.113 54.848 54.840 -0.174 0.000 0.884 91 L CB 0.010 41.851 42.059 -0.363 0.000 1.065 91 L HN -0.116 nan 8.230 nan 0.000 0.457 92 T N 1.640 116.133 114.554 -0.103 0.000 2.794 92 T HA 0.232 4.582 4.350 0.000 0.000 0.296 92 T C -2.331 172.255 174.700 -0.190 0.000 0.949 92 T CA -1.180 60.852 62.100 -0.114 0.000 1.101 92 T CB 1.067 69.878 68.868 -0.095 0.000 0.905 92 T HN -0.143 nan 8.240 nan 0.000 0.516 93 P HA 0.149 nan 4.420 nan 0.000 0.268 93 P C -1.893 175.176 177.300 -0.386 0.000 1.205 93 P CA -1.397 61.487 63.100 -0.359 0.000 0.771 93 P CB 0.173 31.780 31.700 -0.155 0.000 0.858 94 P HA -0.152 nan 4.420 nan 0.000 0.218 94 P C 0.222 177.222 177.300 -0.500 0.000 1.148 94 P CA 1.700 64.518 63.100 -0.471 0.000 0.822 94 P CB -0.137 31.290 31.700 -0.456 0.000 0.784 95 H N -2.229 116.733 119.070 -0.181 0.000 2.472 95 H HA 0.311 4.867 4.556 0.000 0.000 0.287 95 H C 0.392 175.650 175.328 -0.117 0.000 1.112 95 H CA -0.301 55.674 56.048 -0.121 0.000 1.021 95 H CB -0.140 29.564 29.762 -0.096 0.000 1.635 95 H HN -0.040 nan 8.280 nan 0.000 0.559 96 S N 0.940 116.593 115.700 -0.078 0.000 2.584 96 S HA 0.430 4.900 4.470 0.000 0.000 0.270 96 S C 0.709 175.264 174.600 -0.076 0.000 1.346 96 S CA -0.502 57.643 58.200 -0.091 0.000 1.018 96 S CB 0.299 63.441 63.200 -0.097 0.000 0.899 96 S HN 0.538 nan 8.310 nan 0.000 0.542 97 A N 3.830 126.590 122.820 -0.099 0.000 2.520 97 A HA 0.279 4.599 4.320 0.000 0.000 0.245 97 A C 0.467 178.035 177.584 -0.026 0.000 1.072 97 A CA -0.256 51.749 52.037 -0.054 0.000 0.761 97 A CB -0.280 18.684 19.000 -0.060 0.000 1.004 97 A HN 0.855 nan 8.150 nan 0.000 0.499 98 K N 2.242 122.622 120.400 -0.034 0.000 2.336 98 K HA 0.297 4.617 4.320 0.000 0.000 0.262 98 K C 0.370 176.896 176.600 -0.123 0.000 0.992 98 K CA 0.096 56.334 56.287 -0.083 0.000 0.927 98 K CB 0.379 32.830 32.500 -0.081 0.000 0.956 98 K HN 0.428 nan 8.250 nan 0.000 0.495 99 S N 0.375 115.895 115.700 -0.301 0.000 2.592 99 S HA 0.064 4.534 4.470 0.000 0.000 0.271 99 S C 0.465 174.880 174.600 -0.308 0.000 1.326 99 S CA -0.619 57.363 58.200 -0.364 0.000 1.024 99 S CB 0.594 63.232 63.200 -0.938 0.000 0.921 99 S HN 0.678 nan 8.310 nan 0.000 0.527 100 K N 2.143 122.372 120.400 -0.285 0.000 2.487 100 K HA 0.080 4.400 4.320 0.000 0.000 0.192 100 K C -0.304 175.905 176.600 -0.653 0.000 1.027 100 K CA 0.604 56.616 56.287 -0.459 0.000 1.054 100 K CB -0.035 32.135 32.500 -0.550 0.000 0.824 100 K HN 0.589 nan 8.250 nan 0.000 0.510 101 F N 0.151 119.900 119.950 -0.334 0.000 2.772 101 F HA 0.250 4.777 4.527 0.000 0.000 0.302 101 F C 1.061 176.739 175.800 -0.203 0.000 1.136 101 F CA -0.397 57.412 58.000 -0.318 0.000 1.322 101 F CB 1.065 39.691 39.000 -0.623 0.000 0.967 101 F HN 0.075 nan 8.300 nan 0.000 0.513 102 G N 0.336 109.084 108.800 -0.086 0.000 2.131 102 G HA2 -0.267 3.693 3.960 0.000 0.000 0.223 102 G HA3 -0.267 3.693 3.960 0.000 0.000 0.223 102 G C -0.349 174.626 174.900 0.124 0.000 0.990 102 G CA 0.053 45.169 45.100 0.027 0.000 0.671 102 G HN 0.528 nan 8.290 nan 0.000 0.521 103 Y N -2.218 118.072 120.300 -0.018 0.000 2.638 103 Y HA 0.785 5.336 4.550 0.000 0.000 0.335 103 Y C 0.367 176.259 175.900 -0.013 0.000 1.155 103 Y CA -1.058 57.033 58.100 -0.014 0.000 1.046 103 Y CB 0.678 39.134 38.460 -0.005 0.000 1.303 103 Y HN 0.646 nan 8.280 nan 0.000 0.460 104 G N -0.149 108.723 108.800 0.121 0.000 3.016 104 G HA2 0.540 4.500 3.960 0.000 0.000 0.270 104 G HA3 0.540 4.500 3.960 0.000 0.000 0.270 104 G C 0.183 175.131 174.900 0.080 0.000 1.352 104 G CA -0.780 44.335 45.100 0.024 0.000 1.060 104 G HN 1.171 nan 8.290 nan 0.000 0.538 105 A N -0.480 122.331 122.820 -0.015 0.000 1.933 105 A HA 0.015 4.335 4.320 0.000 0.000 0.218 105 A C 2.157 179.688 177.584 -0.087 0.000 1.175 105 A CA 1.849 53.856 52.037 -0.050 0.000 0.628 105 A CB -0.369 18.559 19.000 -0.120 0.000 0.814 105 A HN 0.585 nan 8.150 nan 0.000 0.444 106 K N -0.184 120.147 120.400 -0.114 0.000 2.097 106 K HA -0.119 4.201 4.320 0.000 0.000 0.205 106 K C 1.297 177.858 176.600 -0.065 0.000 1.050 106 K CA 1.339 57.552 56.287 -0.123 0.000 0.938 106 K CB -0.180 32.238 32.500 -0.136 0.000 0.718 106 K HN 0.439 nan 8.250 nan 0.000 0.442 107 D N 0.547 120.940 120.400 -0.013 0.000 2.144 107 D HA -0.117 4.523 4.640 0.000 0.000 0.200 107 D C 1.998 178.283 176.300 -0.025 0.000 0.978 107 D CA 0.896 54.899 54.000 0.004 0.000 0.833 107 D CB -0.173 40.672 40.800 0.075 0.000 0.961 107 D HN -0.053 nan 8.370 nan 0.000 0.470 108 V N 1.415 121.333 119.914 0.006 0.000 2.261 108 V HA -0.223 3.897 4.120 0.000 0.000 0.246 108 V C 2.534 178.588 176.094 -0.068 0.000 1.047 108 V CA 1.536 63.818 62.300 -0.030 0.000 1.015 108 V CB -0.355 31.486 31.823 0.030 0.000 0.642 108 V HN 0.129 nan 8.190 nan 0.000 0.446 109 R N 0.342 120.794 120.500 -0.079 0.000 2.096 109 R HA -0.120 4.220 4.340 0.000 0.000 0.235 109 R C 1.790 178.044 176.300 -0.075 0.000 1.127 109 R CA 1.506 57.550 56.100 -0.093 0.000 0.968 109 R CB -0.397 29.823 30.300 -0.132 0.000 0.861 109 R HN 0.495 nan 8.270 nan 0.000 0.440 110 N N 0.692 119.351 118.700 -0.068 0.000 2.461 110 N HA 0.060 4.800 4.740 0.000 0.000 0.188 110 N C 0.110 175.587 175.510 -0.056 0.000 1.134 110 N CA 0.262 53.279 53.050 -0.056 0.000 0.878 110 N CB 0.054 38.512 38.487 -0.049 0.000 0.972 110 N HN 0.123 nan 8.380 nan 0.000 0.456 111 L N 0.208 121.390 121.223 -0.068 0.000 3.634 111 L HA -0.231 4.109 4.340 0.000 0.000 0.423 111 L C 0.015 176.842 176.870 -0.072 0.000 1.253 111 L CA -0.012 54.783 54.840 -0.075 0.000 0.885 111 L CB -2.641 39.380 42.059 -0.064 0.000 1.789 111 L HN 0.164 nan 8.230 nan 0.000 0.904 112 S N -1.301 114.352 115.700 -0.078 0.000 2.572 112 S HA 0.330 4.800 4.470 0.000 0.000 0.279 112 S C 1.492 176.041 174.600 -0.086 0.000 1.341 112 S CA -0.149 58.010 58.200 -0.069 0.000 1.043 112 S CB 1.757 64.922 63.200 -0.057 0.000 0.887 112 S HN 0.493 nan 8.310 nan 0.000 0.516 113 S N 2.575 118.241 115.700 -0.056 0.000 2.370 113 S HA -0.241 4.229 4.470 0.000 0.000 0.226 113 S C 1.726 176.289 174.600 -0.062 0.000 1.033 113 S CA 1.251 59.424 58.200 -0.045 0.000 1.011 113 S CB -0.713 62.473 63.200 -0.023 0.000 0.852 113 S HN 0.854 nan 8.310 nan 0.000 0.457 114 K N 1.760 122.119 120.400 -0.067 0.000 2.032 114 K HA -0.066 4.254 4.320 0.000 0.000 0.209 114 K C 2.339 178.789 176.600 -0.250 0.000 1.048 114 K CA 1.269 57.514 56.287 -0.071 0.000 0.927 114 K CB -0.654 31.843 32.500 -0.004 0.000 0.712 114 K HN 0.454 nan 8.250 nan 0.000 0.441 115 A N 0.459 123.004 122.820 -0.458 0.000 1.855 115 A HA -0.107 4.213 4.320 0.000 0.000 0.215 115 A C 2.254 179.542 177.584 -0.493 0.000 1.191 115 A CA 1.680 53.141 52.037 -0.960 0.000 0.613 115 A CB -0.749 17.838 19.000 -0.688 0.000 0.829 115 A HN 0.166 nan 8.150 nan 0.000 0.442 116 V N 1.181 120.943 119.914 -0.254 0.000 2.332 116 V HA -0.273 3.848 4.120 0.000 0.000 0.248 116 V C 2.303 178.386 176.094 -0.018 0.000 1.055 116 V CA 2.185 64.398 62.300 -0.145 0.000 1.038 116 V CB -1.035 30.749 31.823 -0.065 0.000 0.651 116 V HN 0.550 nan 8.190 nan 0.000 0.450 117 N N -0.646 118.066 118.700 0.020 0.000 2.142 117 N HA -0.171 4.569 4.740 0.000 0.000 0.186 117 N C 1.884 177.440 175.510 0.078 0.000 1.023 117 N CA 1.552 54.656 53.050 0.089 0.000 0.852 117 N CB -0.611 37.904 38.487 0.048 0.000 0.998 117 N HN 0.640 nan 8.380 nan 0.000 0.424 118 H N 0.971 120.008 119.070 -0.056 0.000 2.353 118 H HA 0.026 4.582 4.556 0.000 0.000 0.300 118 H C 2.070 177.386 175.328 -0.019 0.000 1.090 118 H CA 1.093 57.127 56.048 -0.022 0.000 1.327 118 H CB -0.058 29.750 29.762 0.076 0.000 1.383 118 H HN 0.121 nan 8.280 nan 0.000 0.508 119 I N 0.273 120.790 120.570 -0.089 0.000 2.208 119 I HA -0.313 3.857 4.170 0.000 0.000 0.245 119 I C 2.393 178.435 176.117 -0.124 0.000 1.097 119 I CA 1.548 62.772 61.300 -0.128 0.000 1.363 119 I CB -0.444 37.464 38.000 -0.152 0.000 1.051 119 I HN 0.341 nan 8.210 nan 0.000 0.413 120 H N -0.067 118.964 119.070 -0.065 0.000 2.387 120 H HA -0.173 4.383 4.556 0.000 0.000 0.299 120 H C 2.537 177.870 175.328 0.009 0.000 1.099 120 H CA 1.899 57.939 56.048 -0.014 0.000 1.315 120 H CB 0.009 29.751 29.762 -0.033 0.000 1.380 120 H HN 0.394 nan 8.280 nan 0.000 0.513 121 S N -0.143 115.576 115.700 0.032 0.000 2.387 121 S HA -0.113 4.357 4.470 0.000 0.000 0.226 121 S C 2.251 176.781 174.600 -0.117 0.000 1.026 121 S CA 1.083 59.251 58.200 -0.053 0.000 0.972 121 S CB -0.622 62.512 63.200 -0.109 0.000 0.814 121 S HN 0.157 nan 8.310 nan 0.000 0.477 122 V N 0.905 120.691 119.914 -0.214 0.000 2.343 122 V HA -0.127 3.993 4.120 0.000 0.000 0.247 122 V C 2.249 178.333 176.094 -0.017 0.000 1.051 122 V CA 1.807 64.001 62.300 -0.177 0.000 1.036 122 V CB -1.103 30.590 31.823 -0.216 0.000 0.654 122 V HN 0.711 nan 8.190 nan 0.000 0.451 123 W N 1.429 122.659 121.300 -0.117 0.000 2.355 123 W HA -0.243 4.417 4.660 0.000 0.000 0.309 123 W C 2.540 179.031 176.519 -0.046 0.000 1.206 123 W CA 2.334 59.639 57.345 -0.066 0.000 1.284 123 W CB -0.143 29.289 29.460 -0.047 0.000 1.145 123 W HN 0.242 nan 8.180 nan 0.000 0.502 124 K N 0.575 121.023 120.400 0.081 0.000 2.063 124 K HA -0.281 4.040 4.320 0.000 0.000 0.208 124 K C 1.742 178.275 176.600 -0.112 0.000 1.048 124 K CA 2.323 58.599 56.287 -0.018 0.000 0.928 124 K CB -0.608 31.915 32.500 0.039 0.000 0.713 124 K HN 0.037 nan 8.250 nan 0.000 0.442 125 D N 0.112 120.449 120.400 -0.105 0.000 2.144 125 D HA -0.137 4.503 4.640 0.000 0.000 0.199 125 D C 1.944 178.148 176.300 -0.160 0.000 0.984 125 D CA 0.925 54.856 54.000 -0.115 0.000 0.834 125 D CB 0.084 40.823 40.800 -0.102 0.000 0.955 125 D HN 0.213 nan 8.370 nan 0.000 0.465 126 L N -0.079 121.005 121.223 -0.232 0.000 2.083 126 L HA -0.132 4.208 4.340 0.000 0.000 0.209 126 L C 2.384 179.060 176.870 -0.323 0.000 1.083 126 L CA 0.678 55.341 54.840 -0.295 0.000 0.752 126 L CB -0.327 41.487 42.059 -0.408 0.000 0.899 126 L HN 0.228 nan 8.230 nan 0.000 0.433 127 L N -0.930 120.063 121.223 -0.384 0.000 2.156 127 L HA -0.140 4.200 4.340 0.000 0.000 0.208 127 L C 2.172 178.939 176.870 -0.172 0.000 1.095 127 L CA 1.092 55.751 54.840 -0.302 0.000 0.770 127 L CB -0.328 41.548 42.059 -0.306 0.000 0.914 127 L HN 0.288 nan 8.230 nan 0.000 0.439 128 E N -1.214 118.901 120.200 -0.142 0.000 2.364 128 E HA -0.016 4.334 4.350 0.000 0.000 0.196 128 E C 0.147 176.699 176.600 -0.080 0.000 0.990 128 E CA 0.065 56.410 56.400 -0.091 0.000 0.886 128 E CB 0.515 30.172 29.700 -0.071 0.000 0.866 128 E HN 0.186 nan 8.360 nan 0.000 0.493 129 D N 0.357 120.700 120.400 -0.094 0.000 2.593 129 D HA 0.074 4.714 4.640 0.000 0.000 0.251 129 D C -0.090 176.157 176.300 -0.087 0.000 1.140 129 D CA -0.205 53.749 54.000 -0.076 0.000 0.855 129 D CB 1.620 42.380 40.800 -0.067 0.000 1.267 129 D HN -0.031 nan 8.370 nan 0.000 0.532 130 T N 0.232 114.745 114.554 -0.069 0.000 3.200 130 T HA 0.201 4.551 4.350 0.000 0.000 0.284 130 T C 1.128 175.799 174.700 -0.049 0.000 1.009 130 T CA 0.290 62.349 62.100 -0.068 0.000 0.907 130 T CB -0.222 68.609 68.868 -0.062 0.000 1.120 130 T HN 0.193 nan 8.240 nan 0.000 0.534 131 V N -2.729 117.161 119.914 -0.040 0.000 3.251 131 V HA 0.371 4.492 4.120 0.000 0.000 0.239 131 V C 0.707 176.791 176.094 -0.017 0.000 1.332 131 V CA -0.013 62.272 62.300 -0.025 0.000 1.224 131 V CB -0.422 31.390 31.823 -0.019 0.000 1.004 131 V HN 0.287 nan 8.190 nan 0.000 0.464 132 T N 4.716 119.258 114.554 -0.020 0.000 2.784 132 T HA 0.314 4.664 4.350 0.000 0.000 0.291 132 T C -2.473 172.222 174.700 -0.007 0.000 0.942 132 T CA -0.242 61.854 62.100 -0.008 0.000 1.161 132 T CB 0.567 69.430 68.868 -0.009 0.000 0.885 132 T HN 0.358 nan 8.240 nan 0.000 0.534 133 P HA 0.134 nan 4.420 nan 0.000 0.264 133 P C -0.201 177.095 177.300 -0.007 0.000 1.193 133 P CA -0.054 63.053 63.100 0.010 0.000 0.763 133 P CB 0.296 32.036 31.700 0.067 0.000 0.810 134 I N 2.660 123.209 120.570 -0.034 0.000 2.395 134 I HA 0.121 4.291 4.170 0.000 0.000 0.289 134 I C 0.974 177.075 176.117 -0.027 0.000 1.023 134 I CA -0.418 60.867 61.300 -0.025 0.000 1.350 134 I CB 0.609 38.584 38.000 -0.042 0.000 1.409 134 I HN 0.309 nan 8.210 nan 0.000 0.507 135 D N 4.649 125.050 120.400 0.001 0.000 2.423 135 D HA 0.143 4.783 4.640 0.000 0.000 0.238 135 D C -0.306 175.967 176.300 -0.045 0.000 1.142 135 D CA 0.307 54.297 54.000 -0.017 0.000 0.884 135 D CB 0.790 41.598 40.800 0.013 0.000 1.199 135 D HN 0.613 nan 8.370 nan 0.000 0.438 136 T N -0.664 113.835 114.554 -0.092 0.000 2.906 136 T HA 0.615 4.965 4.350 0.000 0.000 0.295 136 T C -0.403 174.157 174.700 -0.233 0.000 1.061 136 T CA -0.966 61.041 62.100 -0.154 0.000 1.000 136 T CB 1.514 70.308 68.868 -0.123 0.000 1.103 136 T HN 0.207 nan 8.240 nan 0.000 0.486 137 T N 2.339 116.609 114.554 -0.474 0.000 2.795 137 T HA 0.575 4.925 4.350 0.000 0.000 0.282 137 T C -0.318 174.105 174.700 -0.460 0.000 0.980 137 T CA -0.596 61.193 62.100 -0.519 0.000 1.012 137 T CB 0.795 69.213 68.868 -0.750 0.000 0.936 137 T HN 0.731 nan 8.240 nan 0.000 0.457 138 I N 4.197 124.666 120.570 -0.167 0.000 2.377 138 I HA 0.517 4.687 4.170 0.000 0.000 0.293 138 I C -0.874 175.267 176.117 0.040 0.000 0.987 138 I CA -0.727 60.564 61.300 -0.015 0.000 1.185 138 I CB 0.593 38.639 38.000 0.078 0.000 1.341 138 I HN 0.407 nan 8.210 nan 0.000 0.455 139 M N 6.271 125.947 119.600 0.128 0.000 2.619 139 M HA 0.522 5.002 4.480 0.000 0.000 0.297 139 M C -0.634 175.734 176.300 0.114 0.000 1.229 139 M CA -0.631 54.756 55.300 0.144 0.000 0.860 139 M CB 1.824 34.577 32.600 0.254 0.000 1.741 139 M HN 0.586 nan 8.290 nan 0.000 0.462 140 A N 1.884 124.750 122.820 0.078 0.000 2.301 140 A HA 0.538 4.858 4.320 0.000 0.000 0.298 140 A C -0.183 177.441 177.584 0.065 0.000 1.185 140 A CA -0.548 51.526 52.037 0.061 0.000 0.830 140 A CB 0.375 19.396 19.000 0.035 0.000 1.112 140 A HN 0.758 nan 8.150 nan 0.000 0.508 141 K N 1.839 122.278 120.400 0.067 0.000 2.350 141 K HA 0.102 4.423 4.320 0.000 0.000 0.279 141 K C -0.625 175.987 176.600 0.020 0.000 1.027 141 K CA 0.185 56.499 56.287 0.045 0.000 0.969 141 K CB 0.500 33.034 32.500 0.057 0.000 0.954 141 K HN 0.756 nan 8.250 nan 0.000 0.474 142 N N 2.849 121.533 118.700 -0.026 0.000 2.527 142 N HA 0.098 4.838 4.740 0.000 0.000 0.236 142 N C -1.203 174.192 175.510 -0.192 0.000 0.999 142 N CA -0.283 52.715 53.050 -0.087 0.000 0.935 142 N CB 0.925 39.360 38.487 -0.087 0.000 1.132 142 N HN 0.394 nan 8.380 nan 0.000 0.511 143 E N 0.925 120.997 120.200 -0.213 0.000 2.288 143 E HA 0.437 4.787 4.350 0.000 0.000 0.268 143 E C -0.958 175.244 176.600 -0.664 0.000 0.885 143 E CA -0.947 55.211 56.400 -0.403 0.000 0.767 143 E CB 2.561 32.094 29.700 -0.279 0.000 1.220 143 E HN 0.091 nan 8.360 nan 0.000 0.427 144 V N 3.351 122.715 119.914 -0.916 0.000 2.427 144 V HA 0.488 4.608 4.120 0.000 0.000 0.286 144 V C -0.812 174.625 176.094 -1.094 0.000 1.034 144 V CA -0.264 61.505 62.300 -0.884 0.000 0.893 144 V CB 0.203 31.619 31.823 -0.679 0.000 0.982 144 V HN 0.514 nan 8.190 nan 0.000 0.452 145 F N 2.247 121.839 119.950 -0.596 0.000 2.675 145 F HA 0.611 5.138 4.527 0.000 0.000 0.324 145 F C 0.074 175.689 175.800 -0.308 0.000 1.106 145 F CA -0.757 56.975 58.000 -0.447 0.000 0.970 145 F CB 1.312 40.042 39.000 -0.451 0.000 1.385 145 F HN 0.509 nan 8.300 nan 0.000 0.489 146 C N 2.635 122.048 119.300 0.187 0.000 2.358 146 C HA 0.791 5.251 4.460 0.000 0.000 0.342 146 C C -0.001 175.224 174.990 0.391 0.000 1.234 146 C CA -0.725 58.444 59.018 0.251 0.000 1.969 146 C CB -0.022 27.812 27.740 0.156 0.000 2.346 146 C HN 0.704 nan 8.230 nan 0.000 0.525 147 V N 5.187 125.346 119.914 0.408 0.000 2.763 147 V HA 0.304 4.424 4.120 0.000 0.000 0.306 147 V C -0.091 176.083 176.094 0.134 0.000 1.059 147 V CA 0.357 62.808 62.300 0.251 0.000 1.138 147 V CB 0.746 32.630 31.823 0.101 0.000 0.940 147 V HN 0.896 nan 8.190 nan 0.000 0.489 148 Q N 5.304 125.149 119.800 0.074 0.000 2.616 148 Q HA 0.361 4.701 4.340 0.000 0.000 0.250 148 Q C -2.056 173.947 176.000 0.004 0.000 0.991 148 Q CA -1.858 53.967 55.803 0.036 0.000 0.707 148 Q CB 2.302 31.057 28.738 0.029 0.000 1.247 148 Q HN 0.739 nan 8.270 nan 0.000 0.491 149 P HA -0.161 nan 4.420 nan 0.000 0.218 149 P C 0.612 177.904 177.300 -0.014 0.000 1.149 149 P CA 1.225 64.317 63.100 -0.014 0.000 0.817 149 P CB 0.467 32.160 31.700 -0.013 0.000 0.785 150 E N 0.351 120.546 120.200 -0.009 0.000 2.358 150 E HA -0.087 4.263 4.350 0.000 0.000 0.195 150 E C 1.713 178.306 176.600 -0.011 0.000 1.010 150 E CA 0.793 57.188 56.400 -0.009 0.000 0.856 150 E CB -0.549 29.147 29.700 -0.006 0.000 0.795 150 E HN 0.332 nan 8.360 nan 0.000 0.504 151 K N -0.465 119.927 120.400 -0.012 0.000 2.348 151 K HA 0.161 4.482 4.320 0.000 0.000 0.194 151 K C 0.708 177.294 176.600 -0.023 0.000 1.052 151 K CA 0.655 56.932 56.287 -0.016 0.000 1.004 151 K CB 0.678 33.169 32.500 -0.016 0.000 0.873 151 K HN 0.257 nan 8.250 nan 0.000 0.523 152 G N -1.030 107.755 108.800 -0.026 0.000 2.834 152 G HA2 0.025 3.985 3.960 0.000 0.000 0.217 152 G HA3 0.025 3.985 3.960 0.000 0.000 0.217 152 G C 0.487 175.358 174.900 -0.047 0.000 0.974 152 G CA -0.185 44.895 45.100 -0.033 0.000 0.826 152 G HN 0.490 nan 8.290 nan 0.000 0.584 153 G N 0.551 109.322 108.800 -0.048 0.000 3.675 153 G HA2 -0.154 3.807 3.960 0.000 0.000 0.275 153 G HA3 -0.154 3.807 3.960 0.000 0.000 0.275 153 G C 0.191 175.021 174.900 -0.116 0.000 1.648 153 G CA 0.505 45.559 45.100 -0.077 0.000 1.093 153 G HN 1.124 nan 8.290 nan 0.000 0.617 154 R N 1.199 121.589 120.500 -0.184 0.000 2.740 154 R HA 0.571 4.911 4.340 0.000 0.000 0.282 154 R C -0.235 176.006 176.300 -0.098 0.000 0.969 154 R CA -0.661 55.268 56.100 -0.285 0.000 0.918 154 R CB 1.929 31.822 30.300 -0.679 0.000 1.175 154 R HN 0.769 nan 8.270 nan 0.000 0.464 155 K N 1.448 121.860 120.400 0.021 0.000 2.172 155 K HA 0.430 4.750 4.320 0.000 0.000 0.276 155 K C -2.483 174.142 176.600 0.041 0.000 1.013 155 K CA -1.866 54.402 56.287 -0.033 0.000 0.913 155 K CB 0.791 33.170 32.500 -0.203 0.000 1.055 155 K HN 0.156 nan 8.250 nan 0.000 0.461 156 P HA -0.017 nan 4.420 nan 0.000 0.270 156 P C -0.725 176.614 177.300 0.065 0.000 1.223 156 P CA -0.316 62.805 63.100 0.035 0.000 0.785 156 P CB 0.549 32.253 31.700 0.007 0.000 0.923 157 A N 2.955 125.820 122.820 0.075 0.000 2.531 157 A HA 0.073 4.393 4.320 0.000 0.000 0.236 157 A C 0.541 178.171 177.584 0.076 0.000 1.062 157 A CA 0.043 52.134 52.037 0.090 0.000 0.760 157 A CB -0.236 18.804 19.000 0.067 0.000 0.995 157 A HN 0.432 nan 8.150 nan 0.000 0.501 158 R N 0.481 121.043 120.500 0.103 0.000 2.582 158 R HA 0.365 4.705 4.340 0.000 0.000 0.271 158 R C -0.987 175.368 176.300 0.092 0.000 1.078 158 R CA -0.571 55.591 56.100 0.104 0.000 1.127 158 R CB 0.296 30.674 30.300 0.129 0.000 1.038 158 R HN 0.497 nan 8.270 nan 0.000 0.500 159 L N 2.317 123.601 121.223 0.101 0.000 2.322 159 L HA 0.481 4.821 4.340 0.000 0.000 0.279 159 L C -0.323 176.637 176.870 0.150 0.000 1.036 159 L CA -0.460 54.443 54.840 0.106 0.000 0.807 159 L CB 1.354 43.459 42.059 0.078 0.000 1.226 159 L HN 0.493 nan 8.230 nan 0.000 0.433 160 I N 2.446 123.121 120.570 0.176 0.000 2.498 160 I HA 0.643 4.813 4.170 0.000 0.000 0.290 160 I C -1.219 175.075 176.117 0.295 0.000 1.032 160 I CA -0.335 61.106 61.300 0.236 0.000 1.073 160 I CB 1.895 40.032 38.000 0.228 0.000 1.251 160 I HN 0.214 nan 8.210 nan 0.000 0.426 161 V N 8.539 128.625 119.914 0.288 0.000 2.444 161 V HA 0.600 4.720 4.120 0.000 0.000 0.294 161 V C -0.858 175.398 176.094 0.269 0.000 1.022 161 V CA -0.482 61.934 62.300 0.193 0.000 0.850 161 V CB 1.169 33.083 31.823 0.153 0.000 0.992 161 V HN 0.595 nan 8.190 nan 0.000 0.426 162 F N 4.911 124.909 119.950 0.081 0.000 2.619 162 F HA 0.949 5.476 4.527 0.000 0.000 0.308 162 F C -3.062 172.780 175.800 0.070 0.000 1.097 162 F CA -2.682 55.366 58.000 0.080 0.000 0.953 162 F CB 1.685 40.727 39.000 0.071 0.000 1.287 162 F HN 0.298 nan 8.300 nan 0.000 0.446 163 P HA 0.194 nan 4.420 nan 0.000 0.282 163 P C -1.028 176.402 177.300 0.218 0.000 1.287 163 P CA -0.174 62.998 63.100 0.120 0.000 0.792 163 P CB 1.042 32.814 31.700 0.120 0.000 1.163 164 D N -0.931 119.576 120.400 0.178 0.000 2.400 164 D HA -0.055 4.585 4.640 0.000 0.000 0.238 164 D C 1.346 177.779 176.300 0.221 0.000 1.157 164 D CA -0.245 53.887 54.000 0.219 0.000 0.889 164 D CB 0.268 41.246 40.800 0.297 0.000 1.199 164 D HN 0.099 nan 8.370 nan 0.000 0.436 165 L N 3.452 124.783 121.223 0.181 0.000 2.051 165 L HA -0.043 4.297 4.340 0.000 0.000 0.214 165 L C 2.059 179.064 176.870 0.225 0.000 1.076 165 L CA 2.617 57.552 54.840 0.158 0.000 0.758 165 L CB -1.126 40.978 42.059 0.074 0.000 0.890 165 L HN 0.670 nan 8.230 nan 0.000 0.433 166 G N -1.229 107.763 108.800 0.319 0.000 2.446 166 G HA2 -0.229 3.732 3.960 0.000 0.000 0.217 166 G HA3 -0.229 3.732 3.960 0.000 0.000 0.217 166 G C 1.543 176.550 174.900 0.180 0.000 1.168 166 G CA 1.181 46.490 45.100 0.347 0.000 0.771 166 G HN 0.365 nan 8.290 nan 0.000 0.551 167 V N 0.776 120.788 119.914 0.162 0.000 2.343 167 V HA -0.173 3.947 4.120 0.000 0.000 0.247 167 V C 2.929 179.104 176.094 0.135 0.000 1.051 167 V CA 1.970 64.342 62.300 0.119 0.000 1.036 167 V CB -0.482 31.401 31.823 0.100 0.000 0.654 167 V HN 0.333 nan 8.190 nan 0.000 0.451 168 R N -0.264 120.325 120.500 0.149 0.000 2.105 168 R HA -0.126 4.214 4.340 0.000 0.000 0.239 168 R C 2.224 178.589 176.300 0.108 0.000 1.135 168 R CA 1.495 57.678 56.100 0.138 0.000 0.967 168 R CB -0.628 29.749 30.300 0.128 0.000 0.861 168 R HN 0.438 nan 8.270 nan 0.000 0.442 169 V N 0.418 120.389 119.914 0.094 0.000 2.358 169 V HA -0.285 3.836 4.120 0.000 0.000 0.246 169 V C 2.492 178.615 176.094 0.047 0.000 1.047 169 V CA 1.538 63.862 62.300 0.041 0.000 1.035 169 V CB -0.493 31.343 31.823 0.021 0.000 0.658 169 V HN 0.442 nan 8.190 nan 0.000 0.452 170 C N -0.077 119.291 119.300 0.115 0.000 2.422 170 C HA -0.133 4.327 4.460 0.000 0.000 0.279 170 C C 2.663 177.821 174.990 0.280 0.000 1.305 170 C CA 0.821 59.984 59.018 0.242 0.000 1.757 170 C CB -1.017 26.922 27.740 0.332 0.000 1.962 170 C HN 0.622 nan 8.230 nan 0.000 0.499 171 E N 0.900 121.222 120.200 0.203 0.000 2.085 171 E HA -0.229 4.121 4.350 0.000 0.000 0.194 171 E C 2.141 178.858 176.600 0.194 0.000 0.994 171 E CA 1.231 57.762 56.400 0.218 0.000 0.801 171 E CB -0.141 29.695 29.700 0.227 0.000 0.743 171 E HN 0.635 nan 8.360 nan 0.000 0.453 172 K N 0.395 120.879 120.400 0.140 0.000 2.032 172 K HA -0.142 4.178 4.320 0.000 0.000 0.209 172 K C 2.195 178.851 176.600 0.093 0.000 1.048 172 K CA 1.486 57.843 56.287 0.117 0.000 0.927 172 K CB -0.152 32.346 32.500 -0.004 0.000 0.712 172 K HN 0.091 nan 8.250 nan 0.000 0.441 173 M N 0.237 119.845 119.600 0.013 0.000 2.082 173 M HA -0.235 4.245 4.480 0.000 0.000 0.258 173 M C 2.374 178.699 176.300 0.042 0.000 1.069 173 M CA 1.980 57.214 55.300 -0.109 0.000 1.102 173 M CB -0.306 32.024 32.600 -0.449 0.000 1.336 173 M HN 0.278 nan 8.290 nan 0.000 0.404 174 A N -0.940 122.026 122.820 0.243 0.000 1.935 174 A HA 0.079 4.399 4.320 0.000 0.000 0.214 174 A C 1.826 179.501 177.584 0.153 0.000 1.178 174 A CA 1.069 53.289 52.037 0.305 0.000 0.640 174 A CB -0.132 19.093 19.000 0.375 0.000 0.825 174 A HN 0.490 nan 8.150 nan 0.000 0.447 175 L N -3.157 118.144 121.223 0.129 0.000 2.993 175 L HA 0.193 4.533 4.340 0.000 0.000 0.264 175 L C 1.858 178.753 176.870 0.041 0.000 1.154 175 L CA 0.045 54.901 54.840 0.028 0.000 0.972 175 L CB 0.057 42.109 42.059 -0.012 0.000 1.373 175 L HN 0.449 nan 8.230 nan 0.000 0.564 176 Y N 1.503 121.815 120.300 0.021 0.000 2.114 176 Y HA -0.350 4.200 4.550 0.000 0.000 0.282 176 Y C 2.196 178.127 175.900 0.052 0.000 1.165 176 Y CA 2.337 60.468 58.100 0.053 0.000 1.148 176 Y CB 0.050 38.532 38.460 0.037 0.000 0.972 176 Y HN 0.221 nan 8.280 nan 0.000 0.504 177 D N -0.760 119.656 120.400 0.026 0.000 2.117 177 D HA -0.166 4.475 4.640 0.000 0.000 0.197 177 D C 2.232 178.459 176.300 -0.123 0.000 0.987 177 D CA 1.443 55.407 54.000 -0.059 0.000 0.829 177 D CB -0.224 40.596 40.800 0.033 0.000 0.961 177 D HN 0.264 nan 8.370 nan 0.000 0.460 178 V N 0.500 120.346 119.914 -0.112 0.000 2.233 178 V HA -0.244 3.876 4.120 0.000 0.000 0.247 178 V C 2.702 178.674 176.094 -0.203 0.000 1.050 178 V CA 1.915 64.122 62.300 -0.155 0.000 1.010 178 V CB -0.793 30.896 31.823 -0.224 0.000 0.637 178 V HN 0.329 nan 8.190 nan 0.000 0.444 179 V N -2.396 117.374 119.914 -0.238 0.000 2.913 179 V HA -0.111 4.009 4.120 0.000 0.000 0.260 179 V C 2.071 178.003 176.094 -0.270 0.000 1.098 179 V CA 2.093 64.250 62.300 -0.239 0.000 1.121 179 V CB -0.508 31.197 31.823 -0.198 0.000 0.714 179 V HN 0.458 nan 8.190 nan 0.000 0.487 180 S N 1.039 116.573 115.700 -0.276 0.000 2.446 180 S HA -0.049 4.421 4.470 0.000 0.000 0.225 180 S C 1.954 176.456 174.600 -0.163 0.000 1.016 180 S CA 1.540 59.601 58.200 -0.231 0.000 0.943 180 S CB -0.048 62.958 63.200 -0.322 0.000 0.786 180 S HN 0.950 nan 8.310 nan 0.000 0.508 181 T N -0.655 113.799 114.554 -0.166 0.000 3.026 181 T HA 0.279 4.629 4.350 0.000 0.000 0.245 181 T C 1.710 176.313 174.700 -0.162 0.000 1.004 181 T CA -0.056 61.965 62.100 -0.131 0.000 1.069 181 T CB -0.577 68.237 68.868 -0.089 0.000 1.005 181 T HN 0.205 nan 8.240 nan 0.000 0.472 182 L N 2.152 123.275 121.223 -0.167 0.000 2.017 182 L HA 0.112 4.452 4.340 0.000 0.000 0.208 182 L C -0.862 175.849 176.870 -0.265 0.000 1.073 182 L CA 1.523 56.270 54.840 -0.156 0.000 0.745 182 L CB -0.807 41.210 42.059 -0.070 0.000 0.894 182 L HN 0.153 nan 8.230 nan 0.000 0.432 183 P HA -0.217 nan 4.420 nan 0.000 0.215 183 P C 1.336 178.179 177.300 -0.761 0.000 1.153 183 P CA 1.249 63.913 63.100 -0.726 0.000 0.853 183 P CB -0.185 30.749 31.700 -1.277 0.000 0.788 184 Q N 0.089 119.517 119.800 -0.622 0.000 2.119 184 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 184 Q C 1.961 177.833 176.000 -0.213 0.000 0.972 184 Q CA 1.434 57.056 55.803 -0.300 0.000 0.847 184 Q CB -0.699 27.965 28.738 -0.125 0.000 0.903 184 Q HN 0.073 nan 8.270 nan 0.000 0.433 185 V N 0.155 119.949 119.914 -0.200 0.000 2.307 185 V HA -0.222 3.899 4.120 0.000 0.000 0.245 185 V C 2.550 178.553 176.094 -0.152 0.000 1.045 185 V CA 1.538 63.755 62.300 -0.139 0.000 1.024 185 V CB -0.574 31.184 31.823 -0.109 0.000 0.651 185 V HN 0.134 nan 8.190 nan 0.000 0.449 186 V N -0.709 119.081 119.914 -0.207 0.000 2.358 186 V HA -0.207 3.913 4.120 0.000 0.000 0.246 186 V C 2.082 177.990 176.094 -0.310 0.000 1.047 186 V CA 2.220 64.388 62.300 -0.221 0.000 1.035 186 V CB -0.452 31.228 31.823 -0.238 0.000 0.658 186 V HN 0.469 nan 8.190 nan 0.000 0.452 187 M N -1.204 118.144 119.600 -0.420 0.000 2.382 187 M HA 0.351 4.831 4.480 0.000 0.000 0.247 187 M C 1.451 177.621 176.300 -0.216 0.000 1.104 187 M CA 0.715 55.672 55.300 -0.572 0.000 1.030 187 M CB 0.413 32.557 32.600 -0.759 0.000 1.424 187 M HN 0.475 nan 8.290 nan 0.000 0.486 188 G N 1.689 110.401 108.800 -0.146 0.000 2.614 188 G HA2 -0.405 3.556 3.960 0.000 0.000 0.303 188 G HA3 -0.405 3.556 3.960 0.000 0.000 0.303 188 G C 0.852 175.714 174.900 -0.063 0.000 1.270 188 G CA 0.922 45.981 45.100 -0.067 0.000 0.988 188 G HN 0.532 nan 8.290 nan 0.000 0.551 189 S N -0.738 114.949 115.700 -0.023 0.000 2.469 189 S HA 0.029 4.499 4.470 0.000 0.000 0.238 189 S C 2.223 176.720 174.600 -0.171 0.000 0.998 189 S CA 2.043 60.186 58.200 -0.095 0.000 0.957 189 S CB -0.166 63.062 63.200 0.046 0.000 0.764 189 S HN 1.013 nan 8.310 nan 0.000 0.514 190 S N 0.156 115.868 115.700 0.019 0.000 2.481 190 S HA 0.114 4.584 4.470 0.000 0.000 0.231 190 S C 0.249 174.871 174.600 0.037 0.000 0.996 190 S CA -0.051 58.214 58.200 0.109 0.000 0.942 190 S CB -0.415 62.968 63.200 0.305 0.000 0.768 190 S HN 0.704 nan 8.310 nan 0.000 0.520 191 Y N 2.979 123.156 120.300 -0.204 0.000 2.584 191 Y HA 0.435 4.985 4.550 0.000 0.000 0.351 191 Y C 1.276 176.972 175.900 -0.340 0.000 1.030 191 Y CA -1.337 56.609 58.100 -0.256 0.000 1.332 191 Y CB 0.013 38.317 38.460 -0.259 0.000 1.148 191 Y HN 0.059 nan 8.280 nan 0.000 0.528 192 G N 4.512 112.874 108.800 -0.730 0.000 2.422 192 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 192 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 192 G C 1.067 175.454 174.900 -0.855 0.000 1.140 192 G CA 0.294 44.991 45.100 -0.673 0.000 0.775 192 G HN 0.644 nan 8.290 nan 0.000 0.545 193 F N 1.337 120.595 119.950 -1.154 0.000 2.699 193 F HA 0.047 4.574 4.527 0.000 0.000 0.298 193 F C 2.817 178.408 175.800 -0.348 0.000 1.154 193 F CA 0.847 58.292 58.000 -0.925 0.000 1.457 193 F CB -0.096 38.346 39.000 -0.931 0.000 1.106 193 F HN 0.372 nan 8.300 nan 0.000 0.585 194 Q N -0.708 118.870 119.800 -0.370 0.000 2.472 194 Q HA -0.087 4.253 4.340 0.000 0.000 0.208 194 Q C -0.603 175.290 176.000 -0.178 0.000 0.958 194 Q CA 0.771 56.444 55.803 -0.217 0.000 0.932 194 Q CB -0.309 28.195 28.738 -0.390 0.000 1.007 194 Q HN 0.289 nan 8.270 nan 0.000 0.508 195 Y N 1.888 122.215 120.300 0.045 0.000 2.330 195 Y HA 0.298 4.848 4.550 0.000 0.000 0.336 195 Y C 0.575 176.349 175.900 -0.209 0.000 1.036 195 Y CA -1.336 56.725 58.100 -0.065 0.000 1.125 195 Y CB 1.485 39.865 38.460 -0.133 0.000 1.194 195 Y HN 0.104 nan 8.280 nan 0.000 0.469 196 S N 2.990 118.409 115.700 -0.469 0.000 2.596 196 S HA 0.174 4.644 4.470 0.000 0.000 0.260 196 S C -1.932 172.347 174.600 -0.535 0.000 1.336 196 S CA -0.941 56.502 58.200 -1.260 0.000 0.993 196 S CB 1.023 63.592 63.200 -1.052 0.000 0.923 196 S HN 0.434 nan 8.310 nan 0.000 0.567 197 P HA -0.029 nan 4.420 nan 0.000 0.215 197 P C 1.744 178.972 177.300 -0.120 0.000 1.157 197 P CA 1.844 64.832 63.100 -0.187 0.000 0.874 197 P CB -0.588 31.068 31.700 -0.074 0.000 0.790 198 G N -0.498 108.202 108.800 -0.167 0.000 2.422 198 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 198 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 198 G C 1.556 176.402 174.900 -0.090 0.000 1.146 198 G CA 0.590 45.643 45.100 -0.079 0.000 0.769 198 G HN 0.317 nan 8.290 nan 0.000 0.547 199 Q N -0.618 119.105 119.800 -0.128 0.000 2.119 199 Q HA 0.034 4.374 4.340 0.000 0.000 0.201 199 Q C 2.607 178.457 176.000 -0.251 0.000 0.972 199 Q CA 0.757 56.500 55.803 -0.100 0.000 0.847 199 Q CB -0.097 28.663 28.738 0.036 0.000 0.903 199 Q HN 0.436 nan 8.270 nan 0.000 0.433 200 R N 0.244 120.616 120.500 -0.214 0.000 2.075 200 R HA -0.124 4.217 4.340 0.000 0.000 0.232 200 R C 2.091 178.292 176.300 -0.165 0.000 1.126 200 R CA 1.162 57.109 56.100 -0.255 0.000 0.963 200 R CB -0.097 30.151 30.300 -0.086 0.000 0.858 200 R HN 0.098 nan 8.270 nan 0.000 0.435 201 V N 1.378 121.227 119.914 -0.108 0.000 2.287 201 V HA -0.259 3.862 4.120 0.000 0.000 0.248 201 V C 2.355 178.377 176.094 -0.120 0.000 1.053 201 V CA 2.248 64.491 62.300 -0.095 0.000 1.027 201 V CB -0.625 31.183 31.823 -0.025 0.000 0.646 201 V HN 0.489 nan 8.190 nan 0.000 0.447 202 E N -0.469 119.676 120.200 -0.092 0.000 2.070 202 E HA -0.291 4.059 4.350 0.000 0.000 0.197 202 E C 2.112 178.659 176.600 -0.089 0.000 1.004 202 E CA 1.895 58.249 56.400 -0.075 0.000 0.805 202 E CB -0.211 29.465 29.700 -0.041 0.000 0.744 202 E HN 0.557 nan 8.360 nan 0.000 0.451 203 F N 1.048 120.815 119.950 -0.305 0.000 2.134 203 F HA -0.130 4.397 4.527 0.000 0.000 0.299 203 F C 1.959 177.629 175.800 -0.216 0.000 1.097 203 F CA 1.246 59.055 58.000 -0.317 0.000 1.264 203 F CB -0.205 38.423 39.000 -0.620 0.000 1.001 203 F HN -0.002 nan 8.300 nan 0.000 0.479 204 L N -0.884 120.196 121.223 -0.238 0.000 2.027 204 L HA -0.212 4.128 4.340 0.000 0.000 0.206 204 L C 2.369 179.087 176.870 -0.253 0.000 1.074 204 L CA 1.027 55.706 54.840 -0.268 0.000 0.745 204 L CB -0.847 41.098 42.059 -0.189 0.000 0.898 204 L HN -0.013 nan 8.230 nan 0.000 0.433 205 V N 0.031 119.782 119.914 -0.272 0.000 2.307 205 V HA -0.253 3.867 4.120 0.000 0.000 0.245 205 V C 2.215 178.204 176.094 -0.174 0.000 1.045 205 V CA 1.801 63.921 62.300 -0.300 0.000 1.024 205 V CB -0.673 30.858 31.823 -0.486 0.000 0.651 205 V HN 0.469 nan 8.190 nan 0.000 0.449 206 N N 0.140 118.732 118.700 -0.181 0.000 2.120 206 N HA -0.139 4.601 4.740 0.000 0.000 0.188 206 N C 1.912 177.316 175.510 -0.177 0.000 1.024 206 N CA 1.965 54.928 53.050 -0.144 0.000 0.852 206 N CB -0.694 37.722 38.487 -0.119 0.000 1.003 206 N HN 0.456 nan 8.380 nan 0.000 0.424 207 T N 0.433 114.805 114.554 -0.304 0.000 2.708 207 T HA -0.140 4.210 4.350 0.000 0.000 0.266 207 T C 1.504 176.123 174.700 -0.135 0.000 1.037 207 T CA 0.653 62.565 62.100 -0.313 0.000 1.146 207 T CB -0.257 68.280 68.868 -0.551 0.000 0.865 207 T HN 0.417 nan 8.240 nan 0.000 0.435 208 W N 2.234 123.374 121.300 -0.266 0.000 2.335 208 W HA -0.126 4.535 4.660 0.000 0.000 0.311 208 W C 1.867 178.297 176.519 -0.147 0.000 1.213 208 W CA 1.291 58.519 57.345 -0.194 0.000 1.274 208 W CB -0.168 29.169 29.460 -0.204 0.000 1.148 208 W HN 0.262 nan 8.180 nan 0.000 0.498 209 K N 0.198 120.612 120.400 0.024 0.000 2.283 209 K HA -0.127 4.193 4.320 0.000 0.000 0.202 209 K C 2.137 178.682 176.600 -0.091 0.000 1.048 209 K CA 1.573 57.840 56.287 -0.033 0.000 0.948 209 K CB -0.273 32.225 32.500 -0.005 0.000 0.742 209 K HN 0.058 nan 8.250 nan 0.000 0.458 210 S N 0.551 116.185 115.700 -0.111 0.000 2.481 210 S HA -0.004 4.466 4.470 0.000 0.000 0.231 210 S C 0.545 175.068 174.600 -0.128 0.000 0.996 210 S CA 0.333 58.469 58.200 -0.106 0.000 0.942 210 S CB 0.024 63.163 63.200 -0.103 0.000 0.768 210 S HN -0.030 nan 8.310 nan 0.000 0.520 211 K N 1.776 122.060 120.400 -0.192 0.000 2.143 211 K HA 0.371 4.691 4.320 0.000 0.000 0.272 211 K C 0.545 177.027 176.600 -0.197 0.000 1.001 211 K CA -0.390 55.769 56.287 -0.214 0.000 0.915 211 K CB 1.075 33.386 32.500 -0.315 0.000 1.047 211 K HN 0.144 nan 8.250 nan 0.000 0.458 212 K N 1.032 121.344 120.400 -0.146 0.000 2.025 212 K HA -0.034 4.286 4.320 0.000 0.000 0.207 212 K C 0.144 176.665 176.600 -0.132 0.000 1.049 212 K CA 1.097 57.316 56.287 -0.113 0.000 0.933 212 K CB 0.166 32.618 32.500 -0.079 0.000 0.714 212 K HN 0.454 nan 8.250 nan 0.000 0.438 213 N N 1.332 119.941 118.700 -0.151 0.000 2.716 213 N HA 0.207 4.947 4.740 0.000 0.000 0.253 213 N C -2.865 172.508 175.510 -0.229 0.000 1.170 213 N CA -1.123 51.838 53.050 -0.149 0.000 0.807 213 N CB 1.709 40.148 38.487 -0.080 0.000 1.183 213 N HN 0.025 nan 8.380 nan 0.000 0.524 214 P HA 0.141 nan 4.420 nan 0.000 0.271 214 P C -0.261 176.685 177.300 -0.590 0.000 1.216 214 P CA -0.239 62.377 63.100 -0.808 0.000 0.776 214 P CB 1.209 31.793 31.700 -1.861 0.000 0.881 215 M N 2.235 121.577 119.600 -0.430 0.000 2.386 215 M HA 0.618 5.098 4.480 0.000 0.000 0.293 215 M C -1.182 175.084 176.300 -0.056 0.000 1.120 215 M CA -0.306 54.863 55.300 -0.219 0.000 0.909 215 M CB 2.507 35.031 32.600 -0.127 0.000 1.661 215 M HN 0.545 nan 8.290 nan 0.000 0.452 216 G N 3.821 112.699 108.800 0.131 0.000 2.574 216 G HA2 0.837 4.797 3.960 0.000 0.000 0.299 216 G HA3 0.837 4.797 3.960 0.000 0.000 0.299 216 G C -1.955 173.027 174.900 0.137 0.000 1.298 216 G CA -0.599 44.595 45.100 0.156 0.000 0.952 216 G HN 0.777 nan 8.290 nan 0.000 0.477 217 F N -0.104 119.805 119.950 -0.067 0.000 2.628 217 F HA 0.748 5.275 4.527 0.000 0.000 0.309 217 F C -0.139 175.642 175.800 -0.032 0.000 1.108 217 F CA -1.491 56.467 58.000 -0.070 0.000 0.971 217 F CB 1.367 40.306 39.000 -0.100 0.000 1.279 217 F HN 0.595 nan 8.300 nan 0.000 0.441 218 S N 1.846 117.602 115.700 0.093 0.000 2.586 218 S HA 0.545 5.016 4.470 0.000 0.000 0.274 218 S C -1.371 173.408 174.600 0.297 0.000 1.281 218 S CA -0.503 57.743 58.200 0.077 0.000 1.035 218 S CB 1.325 64.555 63.200 0.050 0.000 0.962 218 S HN 0.822 nan 8.310 nan 0.000 0.512 219 Y N 1.351 121.748 120.300 0.161 0.000 2.328 219 Y HA 0.417 4.968 4.550 0.000 0.000 0.333 219 Y C -0.874 175.146 175.900 0.200 0.000 0.958 219 Y CA -0.924 57.343 58.100 0.279 0.000 1.167 219 Y CB 1.305 40.040 38.460 0.458 0.000 1.151 219 Y HN 0.851 nan 8.280 nan 0.000 0.470 220 D N 4.311 124.560 120.400 -0.252 0.000 2.396 220 D HA 0.217 4.858 4.640 0.000 0.000 0.225 220 D C -0.690 175.440 176.300 -0.283 0.000 1.121 220 D CA -0.026 53.879 54.000 -0.158 0.000 0.853 220 D CB 0.934 41.676 40.800 -0.096 0.000 1.043 220 D HN 0.471 nan 8.370 nan 0.000 0.500 221 T N 4.042 118.608 114.554 0.020 0.000 2.832 221 T HA 0.129 4.479 4.350 0.000 0.000 0.296 221 T C 0.381 175.167 174.700 0.144 0.000 0.968 221 T CA -0.553 61.650 62.100 0.171 0.000 1.107 221 T CB 0.798 69.996 68.868 0.549 0.000 0.916 221 T HN 0.262 nan 8.240 nan 0.000 0.517 222 R N 2.453 123.002 120.500 0.082 0.000 2.343 222 R HA 0.095 4.435 4.340 0.000 0.000 0.326 222 R C -0.372 176.030 176.300 0.169 0.000 1.055 222 R CA -0.109 56.033 56.100 0.070 0.000 0.961 222 R CB -0.912 29.372 30.300 -0.027 0.000 0.978 222 R HN 0.972 nan 8.270 nan 0.000 0.443 223 C N 5.733 125.165 119.300 0.219 0.000 3.514 223 C HA -0.170 4.290 4.460 0.000 0.000 0.286 223 C C 1.410 176.606 174.990 0.343 0.000 1.302 223 C CA 0.172 59.371 59.018 0.301 0.000 2.239 223 C CB -3.015 24.957 27.740 0.387 0.000 1.429 223 C HN 0.997 nan 8.230 nan 0.000 0.565 224 F N 1.767 121.834 119.950 0.195 0.000 2.091 224 F HA -0.195 4.332 4.527 0.000 0.000 0.299 224 F C 1.959 177.866 175.800 0.179 0.000 1.103 224 F CA 2.437 60.551 58.000 0.189 0.000 1.228 224 F CB 0.015 39.115 39.000 0.167 0.000 0.984 224 F HN 0.486 nan 8.300 nan 0.000 0.477 225 D N -0.450 120.170 120.400 0.366 0.000 2.133 225 D HA -0.171 4.469 4.640 0.000 0.000 0.195 225 D C 2.426 178.774 176.300 0.081 0.000 0.997 225 D CA 1.706 55.849 54.000 0.239 0.000 0.840 225 D CB -0.499 40.453 40.800 0.253 0.000 0.947 225 D HN 0.239 nan 8.370 nan 0.000 0.452 226 S N -0.672 115.090 115.700 0.103 0.000 2.489 226 S HA -0.084 4.386 4.470 0.000 0.000 0.228 226 S C 1.988 176.524 174.600 -0.107 0.000 0.995 226 S CA 1.245 59.399 58.200 -0.075 0.000 0.934 226 S CB -0.120 63.010 63.200 -0.116 0.000 0.771 226 S HN 0.518 nan 8.310 nan 0.000 0.522 227 T N -0.535 114.043 114.554 0.040 0.000 3.067 227 T HA 0.135 4.485 4.350 0.000 0.000 0.261 227 T C 0.614 175.237 174.700 -0.129 0.000 1.110 227 T CA 0.031 62.150 62.100 0.031 0.000 1.113 227 T CB -0.374 68.479 68.868 -0.025 0.000 0.917 227 T HN 0.027 nan 8.240 nan 0.000 0.499 228 V N 4.007 123.806 119.914 -0.193 0.000 2.479 228 V HA 0.331 4.451 4.120 0.000 0.000 0.281 228 V C 1.121 177.158 176.094 -0.095 0.000 1.031 228 V CA -0.213 61.997 62.300 -0.151 0.000 1.038 228 V CB 0.185 31.954 31.823 -0.089 0.000 0.981 228 V HN 0.726 nan 8.190 nan 0.000 0.478 229 T N 0.748 115.263 114.554 -0.066 0.000 2.897 229 T HA 0.331 4.682 4.350 0.000 0.000 0.278 229 T C 1.056 175.736 174.700 -0.032 0.000 0.981 229 T CA -0.226 61.842 62.100 -0.054 0.000 0.973 229 T CB 1.533 70.377 68.868 -0.041 0.000 1.092 229 T HN 0.689 nan 8.240 nan 0.000 0.543 230 E N 0.665 120.848 120.200 -0.029 0.000 2.070 230 E HA -0.316 4.034 4.350 0.000 0.000 0.197 230 E C 1.946 178.547 176.600 0.001 0.000 1.004 230 E CA 1.906 58.301 56.400 -0.008 0.000 0.805 230 E CB -0.309 29.386 29.700 -0.008 0.000 0.744 230 E HN 0.773 nan 8.360 nan 0.000 0.451 231 N N 0.636 119.333 118.700 -0.006 0.000 2.037 231 N HA -0.228 4.513 4.740 0.000 0.000 0.196 231 N C 1.464 176.988 175.510 0.023 0.000 1.034 231 N CA 2.322 55.374 53.050 0.004 0.000 0.861 231 N CB -0.211 38.267 38.487 -0.015 0.000 1.039 231 N HN 0.185 nan 8.380 nan 0.000 0.427 232 D N -0.100 120.312 120.400 0.021 0.000 2.123 232 D HA -0.128 4.513 4.640 0.000 0.000 0.196 232 D C 1.993 178.304 176.300 0.018 0.000 0.992 232 D CA 1.086 55.109 54.000 0.038 0.000 0.833 232 D CB -0.292 40.523 40.800 0.025 0.000 0.954 232 D HN 0.481 nan 8.370 nan 0.000 0.455 233 I N 0.470 121.050 120.570 0.017 0.000 2.353 233 I HA -0.160 4.010 4.170 0.000 0.000 0.248 233 I C 2.473 178.601 176.117 0.020 0.000 1.119 233 I CA 0.781 62.097 61.300 0.027 0.000 1.417 233 I CB -0.054 37.983 38.000 0.061 0.000 1.078 233 I HN -0.122 nan 8.210 nan 0.000 0.421 234 R N 0.088 120.599 120.500 0.019 0.000 2.090 234 R HA -0.067 4.273 4.340 0.000 0.000 0.228 234 R C 2.335 178.625 176.300 -0.017 0.000 1.110 234 R CA 0.980 57.088 56.100 0.013 0.000 0.973 234 R CB -0.339 29.972 30.300 0.017 0.000 0.869 234 R HN 0.206 nan 8.270 nan 0.000 0.440 235 V N 1.421 121.325 119.914 -0.017 0.000 2.343 235 V HA -0.237 3.883 4.120 0.000 0.000 0.247 235 V C 1.934 177.948 176.094 -0.133 0.000 1.051 235 V CA 1.818 64.095 62.300 -0.038 0.000 1.036 235 V CB -0.394 31.442 31.823 0.020 0.000 0.654 235 V HN 0.336 nan 8.190 nan 0.000 0.451 236 E N -0.305 119.788 120.200 -0.178 0.000 2.058 236 E HA -0.269 4.081 4.350 0.000 0.000 0.194 236 E C 2.377 178.576 176.600 -0.669 0.000 0.997 236 E CA 1.434 57.584 56.400 -0.415 0.000 0.801 236 E CB -0.213 29.285 29.700 -0.336 0.000 0.746 236 E HN 0.538 nan 8.360 nan 0.000 0.450 237 E N 0.665 120.680 120.200 -0.308 0.000 2.085 237 E HA -0.205 4.145 4.350 0.000 0.000 0.194 237 E C 2.158 178.711 176.600 -0.079 0.000 0.994 237 E CA 1.594 57.934 56.400 -0.100 0.000 0.801 237 E CB -0.042 29.702 29.700 0.073 0.000 0.743 237 E HN 0.251 nan 8.360 nan 0.000 0.453 238 S N 0.179 115.825 115.700 -0.091 0.000 2.399 238 S HA -0.124 4.346 4.470 0.000 0.000 0.231 238 S C 2.182 176.740 174.600 -0.070 0.000 1.022 238 S CA 1.023 59.192 58.200 -0.052 0.000 0.983 238 S CB -0.555 62.620 63.200 -0.042 0.000 0.803 238 S HN 0.285 nan 8.310 nan 0.000 0.480 239 I N 0.078 120.551 120.570 -0.161 0.000 2.202 239 I HA -0.122 4.049 4.170 0.000 0.000 0.242 239 I C 2.325 178.427 176.117 -0.026 0.000 1.091 239 I CA 1.263 62.478 61.300 -0.142 0.000 1.368 239 I CB -0.529 37.336 38.000 -0.226 0.000 1.058 239 I HN 0.208 nan 8.210 nan 0.000 0.410 240 Y N 1.076 121.368 120.300 -0.013 0.000 2.165 240 Y HA -0.228 4.322 4.550 0.000 0.000 0.286 240 Y C 2.624 178.526 175.900 0.003 0.000 1.155 240 Y CA 0.763 58.860 58.100 -0.006 0.000 1.164 240 Y CB -1.004 37.465 38.460 0.016 0.000 0.978 240 Y HN 0.256 nan 8.280 nan 0.000 0.513 241 Q N -1.373 118.520 119.800 0.155 0.000 2.436 241 Q HA -0.089 4.251 4.340 0.000 0.000 0.209 241 Q C 2.269 178.302 176.000 0.056 0.000 0.965 241 Q CA 0.720 56.578 55.803 0.093 0.000 0.910 241 Q CB -0.656 28.122 28.738 0.067 0.000 0.980 241 Q HN 0.512 nan 8.270 nan 0.000 0.491 242 C N 0.175 119.502 119.300 0.044 0.000 2.446 242 C HA -0.028 4.432 4.460 0.000 0.000 0.279 242 C C 1.574 176.580 174.990 0.026 0.000 1.366 242 C CA -0.652 58.380 59.018 0.023 0.000 1.763 242 C CB -0.637 27.107 27.740 0.006 0.000 1.929 242 C HN 0.407 nan 8.230 nan 0.000 0.509 243 C N 2.012 121.337 119.300 0.042 0.000 2.703 243 C HA 0.090 4.550 4.460 0.000 0.000 0.411 243 C C 0.610 175.616 174.990 0.028 0.000 1.290 243 C CA -0.215 58.822 59.018 0.031 0.000 2.054 243 C CB -0.310 27.453 27.740 0.039 0.000 2.732 243 C HN 0.498 nan 8.230 nan 0.000 0.650 244 D N 2.044 122.455 120.400 0.019 0.000 2.344 244 D HA 0.377 5.017 4.640 0.000 0.000 0.253 244 D C -0.510 175.805 176.300 0.025 0.000 1.255 244 D CA 0.407 54.419 54.000 0.019 0.000 0.894 244 D CB -0.012 40.796 40.800 0.013 0.000 1.067 244 D HN 0.378 nan 8.370 nan 0.000 0.492 245 L N 1.963 123.206 121.223 0.033 0.000 2.323 245 L HA 0.649 4.990 4.340 0.000 0.000 0.265 245 L C 0.518 177.415 176.870 0.045 0.000 1.012 245 L CA -1.428 53.437 54.840 0.042 0.000 0.820 245 L CB 1.726 43.817 42.059 0.053 0.000 1.334 245 L HN 0.283 nan 8.230 nan 0.000 0.427 246 A N 1.638 124.492 122.820 0.057 0.000 2.445 246 A HA 0.334 4.654 4.320 0.000 0.000 0.242 246 A C -1.793 175.833 177.584 0.069 0.000 1.075 246 A CA -0.865 51.210 52.037 0.063 0.000 0.777 246 A CB -0.137 18.910 19.000 0.079 0.000 1.013 246 A HN 0.625 nan 8.150 nan 0.000 0.493 247 P HA -0.184 nan 4.420 nan 0.000 0.216 247 P C 1.062 178.397 177.300 0.058 0.000 1.153 247 P CA 1.679 64.808 63.100 0.049 0.000 0.858 247 P CB 0.163 31.887 31.700 0.040 0.000 0.789 248 E N -0.821 119.440 120.200 0.101 0.000 2.150 248 E HA -0.115 4.235 4.350 0.000 0.000 0.193 248 E C 2.063 178.753 176.600 0.151 0.000 0.985 248 E CA 0.968 57.450 56.400 0.137 0.000 0.814 248 E CB -0.422 29.458 29.700 0.300 0.000 0.752 248 E HN 0.158 nan 8.360 nan 0.000 0.466 249 A N 1.594 124.526 122.820 0.187 0.000 1.902 249 A HA -0.190 4.131 4.320 0.000 0.000 0.217 249 A C 2.052 179.689 177.584 0.088 0.000 1.181 249 A CA 1.140 53.284 52.037 0.178 0.000 0.623 249 A CB -0.337 18.752 19.000 0.148 0.000 0.818 249 A HN 0.083 nan 8.150 nan 0.000 0.443 250 R N -1.106 119.431 120.500 0.061 0.000 2.091 250 R HA -0.189 4.151 4.340 0.000 0.000 0.238 250 R C 2.490 178.794 176.300 0.007 0.000 1.136 250 R CA 1.743 57.867 56.100 0.041 0.000 0.959 250 R CB -0.315 30.005 30.300 0.035 0.000 0.856 250 R HN 0.646 nan 8.270 nan 0.000 0.437 251 Q N 0.655 120.438 119.800 -0.029 0.000 2.079 251 Q HA -0.065 4.275 4.340 0.000 0.000 0.200 251 Q C 1.958 177.872 176.000 -0.143 0.000 0.974 251 Q CA 1.922 57.675 55.803 -0.083 0.000 0.840 251 Q CB -0.206 28.467 28.738 -0.108 0.000 0.898 251 Q HN 0.334 nan 8.270 nan 0.000 0.430 252 A N 0.128 122.824 122.820 -0.207 0.000 1.902 252 A HA -0.143 4.177 4.320 0.000 0.000 0.217 252 A C 2.115 179.630 177.584 -0.115 0.000 1.181 252 A CA 1.499 53.357 52.037 -0.299 0.000 0.623 252 A CB -0.744 17.971 19.000 -0.474 0.000 0.818 252 A HN 0.480 nan 8.150 nan 0.000 0.443 253 I N -0.547 120.018 120.570 -0.008 0.000 2.226 253 I HA -0.264 3.906 4.170 0.000 0.000 0.245 253 I C 2.540 178.699 176.117 0.069 0.000 1.100 253 I CA 1.849 63.197 61.300 0.080 0.000 1.374 253 I CB -0.233 37.843 38.000 0.127 0.000 1.057 253 I HN 0.383 nan 8.210 nan 0.000 0.413 254 K N 0.498 120.913 120.400 0.025 0.000 2.032 254 K HA -0.225 4.095 4.320 0.000 0.000 0.209 254 K C 2.373 178.954 176.600 -0.032 0.000 1.048 254 K CA 1.930 58.223 56.287 0.011 0.000 0.927 254 K CB -0.134 32.362 32.500 -0.006 0.000 0.712 254 K HN 0.126 nan 8.250 nan 0.000 0.441 255 S N 0.603 116.254 115.700 -0.083 0.000 2.356 255 S HA -0.087 4.384 4.470 0.000 0.000 0.223 255 S C 1.964 176.471 174.600 -0.155 0.000 1.032 255 S CA 1.144 59.271 58.200 -0.121 0.000 1.005 255 S CB -0.254 62.843 63.200 -0.171 0.000 0.867 255 S HN 0.346 nan 8.310 nan 0.000 0.449 256 L N 0.737 121.840 121.223 -0.200 0.000 2.046 256 L HA -0.111 4.229 4.340 0.000 0.000 0.208 256 L C 2.766 179.336 176.870 -0.500 0.000 1.077 256 L CA 1.584 56.179 54.840 -0.408 0.000 0.747 256 L CB -0.993 40.788 42.059 -0.462 0.000 0.896 256 L HN 0.339 nan 8.230 nan 0.000 0.432 257 T N -0.977 113.489 114.554 -0.147 0.000 2.674 257 T HA -0.164 4.186 4.350 0.000 0.000 0.265 257 T C 1.782 176.487 174.700 0.009 0.000 1.039 257 T CA 1.246 63.394 62.100 0.080 0.000 1.150 257 T CB -0.116 68.867 68.868 0.192 0.000 0.864 257 T HN 0.318 nan 8.240 nan 0.000 0.427 258 E N 0.920 121.106 120.200 -0.024 0.000 2.107 258 E HA -0.020 4.330 4.350 0.000 0.000 0.191 258 E C 2.357 178.935 176.600 -0.038 0.000 0.982 258 E CA 0.839 57.228 56.400 -0.018 0.000 0.809 258 E CB -0.071 29.616 29.700 -0.021 0.000 0.756 258 E HN 0.453 nan 8.360 nan 0.000 0.459 259 R N -0.530 119.918 120.500 -0.087 0.000 2.237 259 R HA 0.102 4.442 4.340 0.000 0.000 0.195 259 R C 1.801 178.037 176.300 -0.107 0.000 0.956 259 R CA 0.262 56.311 56.100 -0.086 0.000 1.029 259 R CB 0.314 30.554 30.300 -0.100 0.000 0.972 259 R HN 0.035 nan 8.270 nan 0.000 0.493 260 L N -2.247 118.873 121.223 -0.171 0.000 2.691 260 L HA 0.194 4.534 4.340 0.000 0.000 0.185 260 L C 1.216 178.066 176.870 -0.032 0.000 1.081 260 L CA 0.756 55.496 54.840 -0.167 0.000 0.865 260 L CB -0.244 41.635 42.059 -0.301 0.000 1.370 260 L HN -0.134 nan 8.230 nan 0.000 0.488 261 Y N 0.470 120.782 120.300 0.021 0.000 2.200 261 Y HA -0.020 4.530 4.550 0.000 0.000 0.290 261 Y C 2.523 178.427 175.900 0.007 0.000 1.137 261 Y CA 1.441 59.560 58.100 0.033 0.000 1.163 261 Y CB -0.893 37.609 38.460 0.070 0.000 0.988 261 Y HN 0.126 nan 8.280 nan 0.000 0.518 262 I N -0.936 119.718 120.570 0.140 0.000 2.394 262 I HA -0.039 4.131 4.170 0.000 0.000 0.251 262 I C 1.240 177.365 176.117 0.013 0.000 1.136 262 I CA 1.313 62.653 61.300 0.067 0.000 1.425 262 I CB -0.384 37.647 38.000 0.052 0.000 1.079 262 I HN 0.297 nan 8.210 nan 0.000 0.425 263 G N -1.001 107.787 108.800 -0.020 0.000 2.341 263 G HA2 0.476 4.436 3.960 0.000 0.000 0.293 263 G HA3 0.476 4.436 3.960 0.000 0.000 0.293 263 G C -0.997 173.752 174.900 -0.252 0.000 1.298 263 G CA -0.215 44.806 45.100 -0.132 0.000 0.868 263 G HN 0.419 nan 8.290 nan 0.000 0.540 264 G N -0.981 107.415 108.800 -0.674 0.000 2.321 264 G HA2 0.706 4.666 3.960 0.000 0.000 0.298 264 G HA3 0.706 4.666 3.960 0.000 0.000 0.298 264 G C -3.453 170.802 174.900 -1.075 0.000 1.385 264 G CA 0.078 44.709 45.100 -0.782 0.000 0.856 264 G HN 0.774 nan 8.290 nan 0.000 0.584 265 P HA 0.409 nan 4.420 nan 0.000 0.271 265 P C -0.504 176.699 177.300 -0.163 0.000 1.218 265 P CA -0.063 62.902 63.100 -0.225 0.000 0.780 265 P CB 1.067 32.773 31.700 0.011 0.000 0.901 266 L N 2.346 123.526 121.223 -0.072 0.000 2.313 266 L HA 0.441 4.781 4.340 0.000 0.000 0.283 266 L C 0.473 177.349 176.870 0.010 0.000 1.013 266 L CA -0.245 54.581 54.840 -0.024 0.000 0.816 266 L CB 1.652 43.738 42.059 0.046 0.000 1.236 266 L HN 0.272 nan 8.230 nan 0.000 0.419 267 T N 1.355 115.893 114.554 -0.027 0.000 2.829 267 T HA 0.344 4.694 4.350 0.000 0.000 0.280 267 T C -0.176 174.505 174.700 -0.031 0.000 0.999 267 T CA -0.848 61.239 62.100 -0.022 0.000 0.983 267 T CB 1.517 70.358 68.868 -0.045 0.000 0.968 267 T HN 0.639 nan 8.240 nan 0.000 0.446 268 N N 0.639 119.337 118.700 -0.004 0.000 2.364 268 N HA 0.128 4.869 4.740 0.000 0.000 0.264 268 N C 1.450 176.950 175.510 -0.015 0.000 1.263 268 N CA -0.320 52.728 53.050 -0.003 0.000 0.959 268 N CB 0.074 38.569 38.487 0.013 0.000 1.204 268 N HN 0.466 nan 8.380 nan 0.000 0.550 269 S N -1.157 114.543 115.700 0.001 0.000 2.442 269 S HA -0.102 4.368 4.470 0.000 0.000 0.236 269 S C 1.098 175.696 174.600 -0.003 0.000 1.007 269 S CA 0.707 58.911 58.200 0.007 0.000 0.965 269 S CB -0.418 62.800 63.200 0.030 0.000 0.773 269 S HN 0.618 nan 8.310 nan 0.000 0.504 270 K N 0.510 120.908 120.400 -0.003 0.000 2.400 270 K HA 0.247 4.567 4.320 0.000 0.000 0.194 270 K C 1.264 177.856 176.600 -0.013 0.000 1.033 270 K CA 0.438 56.722 56.287 -0.005 0.000 1.021 270 K CB -0.059 32.441 32.500 0.000 0.000 0.808 270 K HN 0.566 nan 8.250 nan 0.000 0.505 271 G N 1.695 110.485 108.800 -0.017 0.000 2.159 271 G HA2 -0.250 3.710 3.960 0.000 0.000 0.227 271 G HA3 -0.250 3.710 3.960 0.000 0.000 0.227 271 G C -0.311 174.584 174.900 -0.008 0.000 0.986 271 G CA -0.301 44.786 45.100 -0.022 0.000 0.651 271 G HN 0.302 nan 8.290 nan 0.000 0.523 272 Q N 0.236 120.038 119.800 0.003 0.000 2.259 272 Q HA 0.310 4.650 4.340 0.000 0.000 0.249 272 Q C 0.404 176.421 176.000 0.028 0.000 0.914 272 Q CA -0.534 55.279 55.803 0.016 0.000 0.904 272 Q CB 0.984 29.734 28.738 0.020 0.000 1.213 272 Q HN 0.392 nan 8.270 nan 0.000 0.428 273 N N 1.735 120.458 118.700 0.039 0.000 2.431 273 N HA -0.015 4.725 4.740 0.000 0.000 0.265 273 N C -0.193 175.371 175.510 0.089 0.000 1.184 273 N CA -0.349 52.736 53.050 0.058 0.000 0.943 273 N CB 0.524 39.046 38.487 0.059 0.000 1.080 273 N HN 0.606 nan 8.380 nan 0.000 0.477 274 C N 2.951 122.322 119.300 0.118 0.000 2.590 274 C HA 0.384 4.844 4.460 0.000 0.000 0.272 274 C C 1.277 176.443 174.990 0.294 0.000 1.338 274 C CA 0.633 59.774 59.018 0.205 0.000 1.746 274 C CB -0.987 26.892 27.740 0.231 0.000 2.020 274 C HN 0.980 nan 8.230 nan 0.000 0.531 275 G N -1.498 107.408 108.800 0.175 0.000 2.347 275 G HA2 0.235 4.195 3.960 0.000 0.000 0.224 275 G HA3 0.235 4.195 3.960 0.000 0.000 0.224 275 G C -2.006 172.942 174.900 0.079 0.000 1.318 275 G CA -0.371 44.792 45.100 0.106 0.000 1.016 275 G HN 0.050 nan 8.290 nan 0.000 0.469 276 Y N 0.733 120.926 120.300 -0.179 0.000 2.470 276 Y HA 0.751 5.301 4.550 0.000 0.000 0.341 276 Y C -0.032 175.743 175.900 -0.209 0.000 1.021 276 Y CA -0.826 57.184 58.100 -0.150 0.000 1.025 276 Y CB 2.009 40.391 38.460 -0.129 0.000 1.266 276 Y HN 0.698 nan 8.280 nan 0.000 0.448 277 R N 4.656 124.924 120.500 -0.388 0.000 2.460 277 R HA 0.557 4.898 4.340 0.000 0.000 0.303 277 R C -0.755 175.363 176.300 -0.305 0.000 0.968 277 R CA -0.585 55.284 56.100 -0.385 0.000 0.889 277 R CB 0.945 31.079 30.300 -0.276 0.000 1.123 277 R HN 0.922 nan 8.270 nan 0.000 0.455 278 R N 3.146 123.446 120.500 -0.333 0.000 2.690 278 R HA 0.214 4.554 4.340 0.000 0.000 0.419 278 R C -0.538 175.619 176.300 -0.239 0.000 1.090 278 R CA -0.323 55.667 56.100 -0.183 0.000 1.064 278 R CB 0.442 30.682 30.300 -0.101 0.000 1.391 278 R HN 0.780 nan 8.270 nan 0.000 0.586 279 C N -1.911 117.199 119.300 -0.316 0.000 3.308 279 C HA 0.616 5.076 4.460 0.000 0.000 0.360 279 C C -0.243 174.672 174.990 -0.125 0.000 1.695 279 C CA -1.512 57.361 59.018 -0.242 0.000 1.366 279 C CB 1.160 28.688 27.740 -0.353 0.000 2.121 279 C HN 0.332 nan 8.230 nan 0.000 0.442 280 R N 1.229 121.703 120.500 -0.044 0.000 2.484 280 R HA 0.480 4.820 4.340 0.000 0.000 0.293 280 R C 0.104 176.453 176.300 0.082 0.000 1.023 280 R CA 0.886 57.015 56.100 0.048 0.000 1.037 280 R CB -0.135 30.231 30.300 0.110 0.000 0.951 280 R HN 1.151 nan 8.270 nan 0.000 0.418 281 A N 3.653 126.537 122.820 0.106 0.000 2.409 281 A HA 0.210 4.530 4.320 0.000 0.000 0.267 281 A C 0.985 178.667 177.584 0.164 0.000 1.127 281 A CA 0.122 52.246 52.037 0.146 0.000 0.795 281 A CB 0.386 19.482 19.000 0.160 0.000 1.061 281 A HN 1.013 nan 8.150 nan 0.000 0.502 282 S N 2.028 117.840 115.700 0.186 0.000 2.489 282 S HA 0.098 4.568 4.470 0.000 0.000 0.228 282 S C 1.045 175.745 174.600 0.166 0.000 0.995 282 S CA 0.690 58.995 58.200 0.176 0.000 0.934 282 S CB 0.088 63.399 63.200 0.185 0.000 0.771 282 S HN 1.258 nan 8.310 nan 0.000 0.522 283 G N 1.866 110.788 108.800 0.203 0.000 4.644 283 G HA2 0.528 4.489 3.960 0.000 0.000 0.307 283 G HA3 0.528 4.489 3.960 0.000 0.000 0.307 283 G C -0.208 174.823 174.900 0.218 0.000 1.331 283 G CA -0.123 45.103 45.100 0.209 0.000 1.059 283 G HN 0.590 nan 8.290 nan 0.000 0.590 284 V N -2.364 117.660 119.914 0.183 0.000 3.046 284 V HA 0.592 4.712 4.120 0.000 0.000 0.316 284 V C 1.329 177.501 176.094 0.131 0.000 1.104 284 V CA -0.961 61.463 62.300 0.206 0.000 1.006 284 V CB 1.739 33.751 31.823 0.315 0.000 1.058 284 V HN 0.083 nan 8.190 nan 0.000 0.440 285 L N 2.340 123.653 121.223 0.152 0.000 2.083 285 L HA -0.047 4.294 4.340 0.000 0.000 0.209 285 L C 2.335 179.216 176.870 0.018 0.000 1.083 285 L CA 3.070 57.979 54.840 0.116 0.000 0.752 285 L CB -0.643 41.512 42.059 0.161 0.000 0.899 285 L HN 1.093 nan 8.230 nan 0.000 0.433 286 T N -5.773 108.714 114.554 -0.110 0.000 3.148 286 T HA -0.009 4.341 4.350 0.000 0.000 0.253 286 T C 1.573 176.216 174.700 -0.095 0.000 1.134 286 T CA 0.753 62.742 62.100 -0.186 0.000 1.051 286 T CB -0.745 67.850 68.868 -0.456 0.000 0.959 286 T HN 0.291 nan 8.240 nan 0.000 0.525 287 T N 2.007 116.537 114.554 -0.040 0.000 2.652 287 T HA -0.166 4.184 4.350 0.000 0.000 0.267 287 T C 2.206 176.932 174.700 0.043 0.000 1.039 287 T CA 1.811 63.926 62.100 0.026 0.000 1.153 287 T CB -0.705 68.203 68.868 0.067 0.000 0.863 287 T HN 0.536 nan 8.240 nan 0.000 0.428 288 S N -0.310 115.393 115.700 0.005 0.000 2.345 288 S HA -0.150 4.320 4.470 0.000 0.000 0.220 288 S C 2.449 177.079 174.600 0.050 0.000 1.031 288 S CA 1.408 59.605 58.200 -0.005 0.000 0.996 288 S CB -0.943 62.152 63.200 -0.176 0.000 0.882 288 S HN 0.665 nan 8.310 nan 0.000 0.445 289 C N 1.252 120.555 119.300 0.005 0.000 2.432 289 C HA 0.089 4.549 4.460 0.000 0.000 0.277 289 C C 2.851 177.898 174.990 0.095 0.000 1.249 289 C CA 1.140 60.181 59.018 0.039 0.000 1.725 289 C CB -1.799 25.938 27.740 -0.006 0.000 2.028 289 C HN 0.712 nan 8.230 nan 0.000 0.477 290 G N 0.575 109.440 108.800 0.107 0.000 2.446 290 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 290 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 290 G C 1.514 176.499 174.900 0.143 0.000 1.168 290 G CA 1.191 46.352 45.100 0.103 0.000 0.771 290 G HN 0.601 nan 8.290 nan 0.000 0.551 291 N N 0.373 119.174 118.700 0.169 0.000 2.120 291 N HA -0.080 4.660 4.740 0.000 0.000 0.188 291 N C 2.432 178.012 175.510 0.116 0.000 1.024 291 N CA 1.667 54.850 53.050 0.221 0.000 0.852 291 N CB -0.761 37.795 38.487 0.115 0.000 1.003 291 N HN 0.279 nan 8.380 nan 0.000 0.424 292 T N 1.810 116.433 114.554 0.116 0.000 2.708 292 T HA -0.014 4.336 4.350 0.000 0.000 0.266 292 T C 2.172 176.961 174.700 0.148 0.000 1.037 292 T CA 0.690 62.871 62.100 0.135 0.000 1.146 292 T CB -0.366 68.656 68.868 0.256 0.000 0.865 292 T HN 0.123 nan 8.240 nan 0.000 0.435 293 L N 0.721 122.007 121.223 0.105 0.000 2.012 293 L HA -0.152 4.189 4.340 0.000 0.000 0.210 293 L C 2.962 179.924 176.870 0.154 0.000 1.073 293 L CA 1.352 56.238 54.840 0.077 0.000 0.748 293 L CB -1.099 40.955 42.059 -0.009 0.000 0.891 293 L HN 0.301 nan 8.230 nan 0.000 0.431 294 T N -1.438 113.227 114.554 0.185 0.000 2.777 294 T HA -0.233 4.117 4.350 0.000 0.000 0.266 294 T C 2.014 176.910 174.700 0.328 0.000 1.040 294 T CA 1.464 63.708 62.100 0.240 0.000 1.141 294 T CB -0.488 68.555 68.868 0.292 0.000 0.868 294 T HN 0.463 nan 8.240 nan 0.000 0.444 295 C N 0.655 120.196 119.300 0.402 0.000 2.429 295 C HA -0.093 4.367 4.460 0.000 0.000 0.277 295 C C 2.397 177.531 174.990 0.240 0.000 1.262 295 C CA 0.535 59.762 59.018 0.349 0.000 1.733 295 C CB -1.417 26.384 27.740 0.102 0.000 2.010 295 C HN 0.648 nan 8.230 nan 0.000 0.483 296 Y N 1.018 121.373 120.300 0.092 0.000 2.145 296 Y HA -0.138 4.412 4.550 0.000 0.000 0.286 296 Y C 2.178 178.091 175.900 0.022 0.000 1.145 296 Y CA 2.154 60.286 58.100 0.054 0.000 1.148 296 Y CB -0.568 37.911 38.460 0.032 0.000 0.981 296 Y HN 0.345 nan 8.280 nan 0.000 0.507 297 L N 1.008 122.298 121.223 0.111 0.000 1.994 297 L HA -0.183 4.157 4.340 0.000 0.000 0.208 297 L C 2.117 178.888 176.870 -0.166 0.000 1.071 297 L CA 2.015 56.804 54.840 -0.085 0.000 0.745 297 L CB -0.859 41.127 42.059 -0.123 0.000 0.892 297 L HN 0.140 nan 8.230 nan 0.000 0.431 298 K N -0.422 119.953 120.400 -0.042 0.000 2.057 298 K HA -0.067 4.253 4.320 0.000 0.000 0.206 298 K C 2.094 178.702 176.600 0.014 0.000 1.050 298 K CA 1.333 57.606 56.287 -0.024 0.000 0.935 298 K CB -0.434 32.154 32.500 0.147 0.000 0.715 298 K HN 0.491 nan 8.250 nan 0.000 0.439 299 A N 1.149 123.974 122.820 0.008 0.000 1.898 299 A HA -0.137 4.183 4.320 0.000 0.000 0.216 299 A C 2.242 179.835 177.584 0.014 0.000 1.181 299 A CA 1.749 53.807 52.037 0.036 0.000 0.620 299 A CB -0.542 18.543 19.000 0.142 0.000 0.819 299 A HN 0.163 nan 8.150 nan 0.000 0.442 300 S N -0.037 115.556 115.700 -0.179 0.000 2.359 300 S HA -0.086 4.384 4.470 0.000 0.000 0.224 300 S C 2.310 176.844 174.600 -0.109 0.000 1.035 300 S CA 1.304 59.364 58.200 -0.234 0.000 1.018 300 S CB -0.484 62.417 63.200 -0.498 0.000 0.876 300 S HN 0.799 nan 8.310 nan 0.000 0.448 301 A N 1.465 124.235 122.820 -0.083 0.000 1.902 301 A HA 0.141 4.462 4.320 0.000 0.000 0.217 301 A C 2.349 179.979 177.584 0.076 0.000 1.181 301 A CA 1.659 53.708 52.037 0.019 0.000 0.623 301 A CB -1.046 17.972 19.000 0.030 0.000 0.818 301 A HN 0.515 nan 8.150 nan 0.000 0.443 302 A N -0.996 121.884 122.820 0.099 0.000 1.933 302 A HA -0.161 4.159 4.320 0.000 0.000 0.218 302 A C 2.270 179.892 177.584 0.063 0.000 1.175 302 A CA 1.622 53.607 52.037 -0.087 0.000 0.628 302 A CB -1.270 17.339 19.000 -0.652 0.000 0.814 302 A HN 0.595 nan 8.150 nan 0.000 0.444 303 C N -0.842 118.581 119.300 0.205 0.000 2.413 303 C HA -0.103 4.357 4.460 0.000 0.000 0.276 303 C C 2.888 177.890 174.990 0.021 0.000 1.248 303 C CA 1.177 60.325 59.018 0.217 0.000 1.742 303 C CB -1.309 26.514 27.740 0.139 0.000 2.017 303 C HN 0.604 nan 8.230 nan 0.000 0.481 304 R N 0.962 121.379 120.500 -0.139 0.000 2.075 304 R HA -0.046 4.294 4.340 0.000 0.000 0.232 304 R C 2.438 178.480 176.300 -0.430 0.000 1.126 304 R CA 1.462 57.345 56.100 -0.360 0.000 0.963 304 R CB -0.525 29.387 30.300 -0.648 0.000 0.858 304 R HN 0.529 nan 8.270 nan 0.000 0.435 305 A N 1.473 124.078 122.820 -0.358 0.000 1.908 305 A HA -0.107 4.213 4.320 0.000 0.000 0.218 305 A C 2.266 179.846 177.584 -0.006 0.000 1.181 305 A CA 1.778 53.769 52.037 -0.078 0.000 0.627 305 A CB -0.529 18.479 19.000 0.012 0.000 0.818 305 A HN 0.389 nan 8.150 nan 0.000 0.445 306 A N -1.379 121.453 122.820 0.019 0.000 2.208 306 A HA 0.215 4.535 4.320 0.000 0.000 0.209 306 A C 0.991 178.597 177.584 0.037 0.000 1.161 306 A CA 0.807 52.879 52.037 0.058 0.000 0.782 306 A CB -0.451 18.640 19.000 0.151 0.000 0.816 306 A HN 0.500 nan 8.150 nan 0.000 0.477 307 K N -1.231 119.176 120.400 0.013 0.000 3.077 307 K HA -0.169 4.151 4.320 0.000 0.000 0.264 307 K C -0.942 175.667 176.600 0.015 0.000 1.008 307 K CA 0.175 56.467 56.287 0.009 0.000 0.740 307 K CB -1.812 30.699 32.500 0.017 0.000 1.273 307 K HN 0.327 nan 8.250 nan 0.000 0.477 308 L N 1.809 123.048 121.223 0.027 0.000 2.499 308 L HA -0.032 4.308 4.340 0.000 0.000 0.273 308 L C 0.949 177.823 176.870 0.008 0.000 1.195 308 L CA 1.065 55.921 54.840 0.026 0.000 0.882 308 L CB 0.496 42.585 42.059 0.051 0.000 1.133 308 L HN 0.092 nan 8.230 nan 0.000 0.483 309 Q N 2.749 122.549 119.800 -0.001 0.000 2.279 309 Q HA 0.102 4.443 4.340 0.000 0.000 0.256 309 Q C -0.018 175.968 176.000 -0.025 0.000 0.937 309 Q CA -0.407 55.388 55.803 -0.012 0.000 0.933 309 Q CB 0.684 29.413 28.738 -0.015 0.000 1.189 309 Q HN 0.517 nan 8.270 nan 0.000 0.417 310 D N 0.855 121.241 120.400 -0.024 0.000 2.740 310 D HA -0.184 4.456 4.640 0.000 0.000 0.231 310 D C -0.723 175.552 176.300 -0.042 0.000 1.194 310 D CA 0.324 54.305 54.000 -0.032 0.000 0.673 310 D CB -0.816 39.957 40.800 -0.045 0.000 0.995 310 D HN 0.638 nan 8.370 nan 0.000 0.411 311 C N -0.353 118.931 119.300 -0.028 0.000 2.405 311 C HA 0.859 5.319 4.460 0.000 0.000 0.365 311 C C 0.590 175.563 174.990 -0.027 0.000 1.233 311 C CA -0.666 58.331 59.018 -0.035 0.000 2.230 311 C CB 1.394 29.122 27.740 -0.020 0.000 2.443 311 C HN 0.440 nan 8.230 nan 0.000 0.556 312 T N 4.200 118.728 114.554 -0.043 0.000 2.881 312 T HA 0.552 4.902 4.350 0.000 0.000 0.290 312 T C -0.376 174.324 174.700 0.000 0.000 1.000 312 T CA -0.246 61.853 62.100 -0.000 0.000 0.978 312 T CB 1.197 70.042 68.868 -0.039 0.000 0.997 312 T HN 0.732 nan 8.240 nan 0.000 0.443 313 M N 3.016 122.662 119.600 0.076 0.000 2.537 313 M HA 0.654 5.134 4.480 0.000 0.000 0.324 313 M C -1.238 175.172 176.300 0.183 0.000 1.187 313 M CA -1.116 54.224 55.300 0.066 0.000 0.993 313 M CB 1.891 34.522 32.600 0.053 0.000 1.666 313 M HN 0.330 nan 8.290 nan 0.000 0.461 314 L N 2.770 124.065 121.223 0.121 0.000 2.406 314 L HA 0.680 5.020 4.340 0.000 0.000 0.272 314 L C -1.503 175.379 176.870 0.020 0.000 0.980 314 L CA -0.481 54.435 54.840 0.126 0.000 0.831 314 L CB 1.907 44.070 42.059 0.173 0.000 1.253 314 L HN 0.501 nan 8.230 nan 0.000 0.406 315 V N 4.224 124.130 119.914 -0.013 0.000 2.531 315 V HA 0.587 4.708 4.120 0.000 0.000 0.301 315 V C -0.822 175.108 176.094 -0.272 0.000 1.034 315 V CA -0.642 61.625 62.300 -0.055 0.000 0.865 315 V CB 1.928 33.810 31.823 0.099 0.000 0.995 315 V HN 0.797 nan 8.190 nan 0.000 0.424 316 N N 3.558 122.044 118.700 -0.356 0.000 2.573 316 N HA 0.634 5.374 4.740 0.000 0.000 0.262 316 N C 0.603 175.982 175.510 -0.218 0.000 1.029 316 N CA 0.508 53.150 53.050 -0.681 0.000 0.882 316 N CB 1.800 39.714 38.487 -0.956 0.000 1.204 316 N HN 1.048 nan 8.380 nan 0.000 0.519 317 G N 2.548 111.364 108.800 0.027 0.000 2.629 317 G HA2 -0.416 3.544 3.960 0.000 0.000 0.313 317 G HA3 -0.416 3.544 3.960 0.000 0.000 0.313 317 G C 0.616 175.361 174.900 -0.258 0.000 1.217 317 G CA 0.842 45.946 45.100 0.007 0.000 0.994 317 G HN 0.647 nan 8.290 nan 0.000 0.549 318 D N 1.228 121.392 120.400 -0.395 0.000 2.355 318 D HA 0.065 4.706 4.640 0.000 0.000 0.218 318 D C 0.449 176.607 176.300 -0.238 0.000 1.004 318 D CA 0.896 54.483 54.000 -0.688 0.000 0.880 318 D CB -0.150 40.275 40.800 -0.625 0.000 0.911 318 D HN 0.398 nan 8.370 nan 0.000 0.528 319 D N 0.698 121.019 120.400 -0.132 0.000 2.316 319 D HA 0.274 4.915 4.640 0.000 0.000 0.245 319 D C -0.973 175.304 176.300 -0.038 0.000 1.171 319 D CA -0.509 53.459 54.000 -0.052 0.000 0.856 319 D CB 1.005 41.771 40.800 -0.056 0.000 1.090 319 D HN 0.060 nan 8.370 nan 0.000 0.476 320 L N 5.075 126.319 121.223 0.034 0.000 2.385 320 L HA 0.548 4.888 4.340 0.000 0.000 0.273 320 L C -1.717 175.150 176.870 -0.006 0.000 0.990 320 L CA -0.687 54.182 54.840 0.048 0.000 0.821 320 L CB 1.937 44.096 42.059 0.167 0.000 1.279 320 L HN 0.139 nan 8.230 nan 0.000 0.412 321 V N 5.794 125.656 119.914 -0.087 0.000 2.709 321 V HA 0.800 4.920 4.120 0.000 0.000 0.308 321 V C -1.442 174.469 176.094 -0.305 0.000 1.062 321 V CA -0.361 61.818 62.300 -0.202 0.000 0.901 321 V CB 2.460 34.207 31.823 -0.127 0.000 1.003 321 V HN 0.595 nan 8.190 nan 0.000 0.425 322 V N 7.461 127.009 119.914 -0.610 0.000 2.588 322 V HA 0.595 4.715 4.120 0.000 0.000 0.304 322 V C -0.433 175.408 176.094 -0.421 0.000 1.042 322 V CA -0.468 61.474 62.300 -0.596 0.000 0.877 322 V CB 1.794 33.032 31.823 -0.976 0.000 0.996 322 V HN 0.744 nan 8.190 nan 0.000 0.425 323 I N 4.818 125.267 120.570 -0.203 0.000 2.433 323 I HA 0.761 4.931 4.170 0.000 0.000 0.292 323 I C -0.055 175.991 176.117 -0.117 0.000 1.001 323 I CA -0.337 60.901 61.300 -0.103 0.000 1.119 323 I CB 1.743 39.727 38.000 -0.025 0.000 1.289 323 I HN 0.913 nan 8.210 nan 0.000 0.438 324 C N 2.316 121.546 119.300 -0.117 0.000 3.316 324 C HA 0.546 5.006 4.460 0.000 0.000 0.360 324 C C -0.809 174.101 174.990 -0.132 0.000 1.560 324 C CA -0.925 58.034 59.018 -0.099 0.000 1.229 324 C CB 1.817 29.536 27.740 -0.035 0.000 1.823 324 C HN 0.645 nan 8.230 nan 0.000 0.440 325 E N 1.793 121.936 120.200 -0.095 0.000 2.259 325 E HA 0.317 4.667 4.350 0.000 0.000 0.281 325 E C 0.095 176.667 176.600 -0.047 0.000 1.037 325 E CA 0.445 56.789 56.400 -0.092 0.000 0.854 325 E CB 1.714 31.371 29.700 -0.071 0.000 1.051 325 E HN 0.704 nan 8.360 nan 0.000 0.409 326 S N 1.656 117.337 115.700 -0.031 0.000 2.576 326 S HA 0.294 4.764 4.470 0.000 0.000 0.276 326 S C 0.439 175.051 174.600 0.021 0.000 1.339 326 S CA 0.102 58.331 58.200 0.047 0.000 1.039 326 S CB 0.655 63.941 63.200 0.143 0.000 0.902 326 S HN 0.537 nan 8.310 nan 0.000 0.516 327 A N 2.974 125.814 122.820 0.035 0.000 2.564 327 A HA 0.661 4.981 4.320 0.000 0.000 0.279 327 A C 0.839 178.428 177.584 0.009 0.000 1.232 327 A CA 0.243 52.287 52.037 0.012 0.000 0.950 327 A CB -0.797 18.208 19.000 0.009 0.000 1.138 327 A HN 1.913 nan 8.150 nan 0.000 0.526 328 G N -1.104 107.706 108.800 0.015 0.000 2.662 328 G HA2 0.026 3.986 3.960 0.000 0.000 0.686 328 G HA3 0.026 3.986 3.960 0.000 0.000 0.686 328 G C 0.607 175.522 174.900 0.025 0.000 1.271 328 G CA 0.203 45.292 45.100 -0.019 0.000 0.816 328 G HN 1.112 nan 8.290 nan 0.000 0.608 329 T N -1.967 112.577 114.554 -0.017 0.000 2.788 329 T HA -0.137 4.213 4.350 0.000 0.000 0.268 329 T C 1.987 176.723 174.700 0.060 0.000 1.044 329 T CA 2.135 64.269 62.100 0.058 0.000 1.139 329 T CB -0.160 68.707 68.868 -0.003 0.000 0.867 329 T HN 0.724 nan 8.240 nan 0.000 0.454 330 Q N 0.561 120.375 119.800 0.022 0.000 2.049 330 Q HA -0.141 4.199 4.340 0.000 0.000 0.198 330 Q C 2.452 178.461 176.000 0.016 0.000 0.971 330 Q CA 1.771 57.583 55.803 0.016 0.000 0.833 330 Q CB -0.144 28.596 28.738 0.004 0.000 0.896 330 Q HN 0.530 nan 8.270 nan 0.000 0.434 331 E N 0.934 121.143 120.200 0.015 0.000 2.150 331 E HA -0.149 4.201 4.350 0.000 0.000 0.193 331 E C 1.372 177.979 176.600 0.012 0.000 0.985 331 E CA 1.439 57.846 56.400 0.011 0.000 0.814 331 E CB -0.133 29.572 29.700 0.009 0.000 0.752 331 E HN 0.327 nan 8.360 nan 0.000 0.466 332 D N 0.003 120.424 120.400 0.036 0.000 2.117 332 D HA -0.131 4.509 4.640 0.000 0.000 0.197 332 D C 1.746 178.031 176.300 -0.025 0.000 0.987 332 D CA 1.674 55.690 54.000 0.026 0.000 0.829 332 D CB -0.498 40.371 40.800 0.115 0.000 0.961 332 D HN 0.309 nan 8.370 nan 0.000 0.460 333 A N 0.991 123.812 122.820 0.001 0.000 1.902 333 A HA -0.058 4.262 4.320 0.000 0.000 0.217 333 A C 2.313 179.878 177.584 -0.032 0.000 1.181 333 A CA 2.285 54.309 52.037 -0.021 0.000 0.623 333 A CB -0.747 18.257 19.000 0.006 0.000 0.818 333 A HN 0.238 nan 8.150 nan 0.000 0.443 334 A N -0.580 122.231 122.820 -0.016 0.000 1.877 334 A HA -0.076 4.244 4.320 0.000 0.000 0.216 334 A C 2.449 180.022 177.584 -0.019 0.000 1.186 334 A CA 2.089 54.118 52.037 -0.013 0.000 0.620 334 A CB -0.915 18.082 19.000 -0.005 0.000 0.822 334 A HN 0.452 nan 8.150 nan 0.000 0.443 335 S N -0.013 115.670 115.700 -0.029 0.000 2.368 335 S HA -0.084 4.386 4.470 0.000 0.000 0.225 335 S C 1.784 176.350 174.600 -0.057 0.000 1.030 335 S CA 1.420 59.601 58.200 -0.031 0.000 0.999 335 S CB -0.412 62.767 63.200 -0.035 0.000 0.844 335 S HN 0.506 nan 8.310 nan 0.000 0.459 336 L N 0.804 121.937 121.223 -0.149 0.000 2.141 336 L HA -0.033 4.307 4.340 0.000 0.000 0.209 336 L C 2.654 179.501 176.870 -0.037 0.000 1.094 336 L CA 1.052 55.746 54.840 -0.243 0.000 0.763 336 L CB -0.566 41.248 42.059 -0.408 0.000 0.908 336 L HN 0.272 nan 8.230 nan 0.000 0.437 337 R N -0.227 120.260 120.500 -0.021 0.000 2.081 337 R HA -0.117 4.223 4.340 0.000 0.000 0.235 337 R C 2.279 178.592 176.300 0.022 0.000 1.131 337 R CA 1.218 57.325 56.100 0.011 0.000 0.960 337 R CB -0.404 29.895 30.300 -0.002 0.000 0.856 337 R HN 0.193 nan 8.270 nan 0.000 0.436 338 V N 0.780 120.705 119.914 0.019 0.000 2.343 338 V HA -0.250 3.870 4.120 0.000 0.000 0.247 338 V C 1.966 178.068 176.094 0.014 0.000 1.051 338 V CA 1.743 64.049 62.300 0.010 0.000 1.036 338 V CB -0.620 31.212 31.823 0.015 0.000 0.654 338 V HN 0.217 nan 8.190 nan 0.000 0.451 339 F N 1.592 121.485 119.950 -0.094 0.000 2.095 339 F HA -0.258 4.269 4.527 0.000 0.000 0.298 339 F C 2.455 178.183 175.800 -0.120 0.000 1.104 339 F CA 2.440 60.376 58.000 -0.107 0.000 1.232 339 F CB -0.559 38.364 39.000 -0.129 0.000 0.987 339 F HN 0.118 nan 8.300 nan 0.000 0.475 340 T N -0.001 114.613 114.554 0.100 0.000 2.746 340 T HA -0.200 4.150 4.350 0.000 0.000 0.267 340 T C 1.693 176.368 174.700 -0.042 0.000 1.039 340 T CA 1.766 63.928 62.100 0.103 0.000 1.142 340 T CB -0.374 68.637 68.868 0.238 0.000 0.866 340 T HN 0.388 nan 8.240 nan 0.000 0.444 341 E N 1.035 121.197 120.200 -0.064 0.000 2.085 341 E HA -0.093 4.258 4.350 0.000 0.000 0.194 341 E C 2.535 179.002 176.600 -0.222 0.000 0.994 341 E CA 1.050 57.386 56.400 -0.106 0.000 0.801 341 E CB -0.236 29.417 29.700 -0.078 0.000 0.743 341 E HN 0.489 nan 8.360 nan 0.000 0.453 342 A N 1.153 123.788 122.820 -0.308 0.000 1.877 342 A HA -0.194 4.126 4.320 0.000 0.000 0.216 342 A C 2.159 179.316 177.584 -0.712 0.000 1.186 342 A CA 1.321 53.036 52.037 -0.535 0.000 0.620 342 A CB -0.340 18.398 19.000 -0.438 0.000 0.822 342 A HN 0.118 nan 8.150 nan 0.000 0.443 343 M N -0.194 119.097 119.600 -0.515 0.000 2.149 343 M HA -0.123 4.357 4.480 0.000 0.000 0.261 343 M C 2.179 178.403 176.300 -0.126 0.000 1.064 343 M CA 2.067 57.186 55.300 -0.301 0.000 1.102 343 M CB -1.957 30.390 32.600 -0.423 0.000 1.369 343 M HN 0.461 nan 8.290 nan 0.000 0.408 344 T N 0.052 114.532 114.554 -0.123 0.000 2.746 344 T HA -0.107 4.243 4.350 0.000 0.000 0.267 344 T C 1.964 176.602 174.700 -0.102 0.000 1.039 344 T CA 1.090 63.154 62.100 -0.060 0.000 1.142 344 T CB -0.188 68.653 68.868 -0.044 0.000 0.866 344 T HN 0.383 nan 8.240 nan 0.000 0.444 345 R N 0.055 120.424 120.500 -0.219 0.000 2.120 345 R HA -0.067 4.273 4.340 0.000 0.000 0.234 345 R C 1.652 177.876 176.300 -0.128 0.000 1.123 345 R CA 1.137 57.104 56.100 -0.221 0.000 0.975 345 R CB -0.290 29.809 30.300 -0.335 0.000 0.866 345 R HN 0.441 nan 8.270 nan 0.000 0.446 346 Y N 0.085 120.335 120.300 -0.084 0.000 2.502 346 Y HA 0.102 4.652 4.550 0.000 0.000 0.295 346 Y C 0.825 176.683 175.900 -0.070 0.000 1.193 346 Y CA -0.391 57.650 58.100 -0.098 0.000 1.295 346 Y CB -0.203 38.226 38.460 -0.052 0.000 1.059 346 Y HN -0.058 nan 8.280 nan 0.000 0.514 347 S N 0.128 115.871 115.700 0.072 0.000 3.886 347 S HA -0.091 4.379 4.470 0.000 0.000 0.398 347 S C -0.066 174.562 174.600 0.047 0.000 0.931 347 S CA 0.447 58.676 58.200 0.049 0.000 1.217 347 S CB -1.382 61.837 63.200 0.033 0.000 0.874 347 S HN 0.721 nan 8.310 nan 0.000 0.521 348 A N 1.975 124.846 122.820 0.084 0.000 3.453 348 A HA 0.614 4.935 4.320 0.000 0.000 0.262 348 A C -2.731 174.990 177.584 0.229 0.000 1.026 348 A CA -0.926 51.201 52.037 0.150 0.000 0.938 348 A CB 0.754 19.888 19.000 0.223 0.000 1.246 348 A HN 0.414 nan 8.150 nan 0.000 0.546 349 P HA 0.302 nan 4.420 nan 0.000 0.272 349 P C -2.722 174.629 177.300 0.085 0.000 1.223 349 P CA -1.059 62.098 63.100 0.095 0.000 0.784 349 P CB 0.351 32.035 31.700 -0.027 0.000 0.923 350 P HA 0.107 nan 4.420 nan 0.000 0.278 350 P C 0.418 177.650 177.300 -0.112 0.000 1.238 350 P CA 0.072 63.071 63.100 -0.169 0.000 0.794 350 P CB 1.093 32.696 31.700 -0.162 0.000 0.955 351 G N 2.071 110.795 108.800 -0.127 0.000 2.558 351 G HA2 0.010 3.970 3.960 0.000 0.000 0.218 351 G HA3 0.010 3.970 3.960 0.000 0.000 0.218 351 G C -0.224 174.632 174.900 -0.072 0.000 1.567 351 G CA 0.045 45.103 45.100 -0.071 0.000 0.950 351 G HN 0.440 nan 8.290 nan 0.000 0.517 352 D N 2.713 123.070 120.400 -0.071 0.000 2.450 352 D HA 0.232 4.872 4.640 0.000 0.000 0.247 352 D C -2.028 174.229 176.300 -0.073 0.000 1.162 352 D CA -0.757 53.210 54.000 -0.055 0.000 0.879 352 D CB 1.090 41.868 40.800 -0.037 0.000 1.163 352 D HN 0.071 nan 8.370 nan 0.000 0.472 353 P HA 0.103 nan 4.420 nan 0.000 0.267 353 P C -2.353 174.945 177.300 -0.003 0.000 1.209 353 P CA -1.006 62.081 63.100 -0.022 0.000 0.763 353 P CB -0.196 31.499 31.700 -0.008 0.000 0.816 354 P HA 0.091 nan 4.420 nan 0.000 0.271 354 P C -0.655 176.650 177.300 0.009 0.000 1.218 354 P CA 0.180 63.322 63.100 0.071 0.000 0.780 354 P CB 0.701 32.509 31.700 0.180 0.000 0.901 355 Q N 1.854 121.668 119.800 0.024 0.000 2.359 355 Q HA 0.621 4.961 4.340 0.000 0.000 0.274 355 Q C -3.000 172.994 176.000 -0.010 0.000 1.074 355 Q CA -2.543 53.257 55.803 -0.005 0.000 0.810 355 Q CB 1.692 30.439 28.738 0.015 0.000 1.342 355 Q HN 0.180 nan 8.270 nan 0.000 0.427 356 P HA 0.118 nan 4.420 nan 0.000 0.271 356 P C -0.954 176.192 177.300 -0.256 0.000 1.216 356 P CA 0.096 63.093 63.100 -0.170 0.000 0.771 356 P CB 0.671 32.258 31.700 -0.189 0.000 0.864 357 E N 2.045 122.058 120.200 -0.312 0.000 2.238 357 E HA 0.221 4.572 4.350 0.000 0.000 0.267 357 E C -0.526 175.894 176.600 -0.300 0.000 0.887 357 E CA -0.382 55.887 56.400 -0.217 0.000 0.769 357 E CB 1.500 31.174 29.700 -0.043 0.000 1.187 357 E HN 0.453 nan 8.360 nan 0.000 0.416 358 Y N -0.245 120.197 120.300 0.237 0.000 2.557 358 Y HA 0.162 4.713 4.550 0.000 0.000 0.247 358 Y C 0.288 176.434 175.900 0.410 0.000 1.164 358 Y CA -0.423 57.873 58.100 0.326 0.000 1.218 358 Y CB 0.985 39.542 38.460 0.161 0.000 1.210 358 Y HN 0.263 nan 8.280 nan 0.000 0.529 359 D N 0.506 121.075 120.400 0.283 0.000 2.471 359 D HA 0.116 4.756 4.640 0.000 0.000 0.245 359 D C 0.685 176.789 176.300 -0.326 0.000 1.116 359 D CA -0.351 53.680 54.000 0.052 0.000 0.853 359 D CB 1.669 42.498 40.800 0.048 0.000 1.123 359 D HN 0.104 nan 8.370 nan 0.000 0.540 360 L N 4.262 124.969 121.223 -0.860 0.000 2.127 360 L HA -0.090 4.251 4.340 0.000 0.000 0.211 360 L C 1.565 178.100 176.870 -0.558 0.000 1.089 360 L CA 1.935 56.066 54.840 -1.181 0.000 0.757 360 L CB -0.288 40.797 42.059 -1.624 0.000 0.899 360 L HN 0.517 nan 8.230 nan 0.000 0.434 361 E N -0.806 119.178 120.200 -0.360 0.000 2.338 361 E HA -0.138 4.213 4.350 0.000 0.000 0.197 361 E C 1.850 178.358 176.600 -0.153 0.000 1.007 361 E CA 0.789 57.060 56.400 -0.213 0.000 0.849 361 E CB -0.114 29.508 29.700 -0.129 0.000 0.774 361 E HN 0.540 nan 8.360 nan 0.000 0.506 362 L N 0.802 121.937 121.223 -0.147 0.000 2.607 362 L HA 0.216 4.556 4.340 0.000 0.000 0.228 362 L C 0.525 177.343 176.870 -0.087 0.000 1.123 362 L CA -0.194 54.594 54.840 -0.086 0.000 0.890 362 L CB 0.340 42.373 42.059 -0.043 0.000 1.103 362 L HN 0.007 nan 8.230 nan 0.000 0.468 363 I N 0.148 120.634 120.570 -0.139 0.000 2.325 363 I HA 0.105 4.276 4.170 0.000 0.000 0.291 363 I C 0.055 176.119 176.117 -0.087 0.000 1.019 363 I CA 0.140 61.373 61.300 -0.111 0.000 1.302 363 I CB 1.334 39.240 38.000 -0.157 0.000 1.401 363 I HN -0.078 nan 8.210 nan 0.000 0.485 364 T N 5.146 119.672 114.554 -0.046 0.000 2.749 364 T HA 0.437 4.788 4.350 0.000 0.000 0.287 364 T C -0.177 174.514 174.700 -0.015 0.000 0.970 364 T CA -0.597 61.488 62.100 -0.024 0.000 0.980 364 T CB 0.867 69.730 68.868 -0.008 0.000 0.924 364 T HN 0.724 nan 8.240 nan 0.000 0.456 365 S N 0.903 116.596 115.700 -0.012 0.000 2.548 365 S HA 0.415 4.885 4.470 0.000 0.000 0.276 365 S C 0.091 174.699 174.600 0.013 0.000 1.129 365 S CA -0.826 57.368 58.200 -0.010 0.000 0.931 365 S CB 0.644 63.821 63.200 -0.039 0.000 1.068 365 S HN 0.886 nan 8.310 nan 0.000 0.480 366 C N 2.276 121.585 119.300 0.014 0.000 4.028 366 C HA -0.163 4.297 4.460 0.000 0.000 0.300 366 C C 1.403 176.459 174.990 0.109 0.000 1.399 366 C CA 0.762 59.809 59.018 0.049 0.000 2.051 366 C CB -3.286 24.473 27.740 0.031 0.000 1.318 366 C HN 1.635 nan 8.230 nan 0.000 0.696 367 S N -1.657 114.098 115.700 0.091 0.000 3.358 367 S HA -0.205 4.266 4.470 0.000 0.000 0.309 367 S C 0.293 174.966 174.600 0.121 0.000 1.247 367 S CA 1.346 59.609 58.200 0.104 0.000 0.961 367 S CB -0.789 62.491 63.200 0.134 0.000 1.074 367 S HN 1.049 nan 8.310 nan 0.000 0.625 368 S N 1.683 117.454 115.700 0.118 0.000 2.599 368 S HA 0.726 5.196 4.470 0.000 0.000 0.287 368 S C -0.478 174.153 174.600 0.053 0.000 1.105 368 S CA -0.992 57.296 58.200 0.147 0.000 0.899 368 S CB 1.801 65.157 63.200 0.260 0.000 1.100 368 S HN 0.559 nan 8.310 nan 0.000 0.482 369 N N -0.434 118.284 118.700 0.029 0.000 2.262 369 N HA 0.457 5.197 4.740 0.000 0.000 0.295 369 N C -1.290 174.157 175.510 -0.105 0.000 1.161 369 N CA -0.611 52.405 53.050 -0.056 0.000 0.767 369 N CB 1.149 39.593 38.487 -0.073 0.000 1.499 369 N HN 0.321 nan 8.380 nan 0.000 0.476 370 V N 0.640 120.452 119.914 -0.170 0.000 2.637 370 V HA 0.296 4.416 4.120 0.000 0.000 0.296 370 V C 0.613 176.558 176.094 -0.247 0.000 1.046 370 V CA 0.117 62.285 62.300 -0.221 0.000 1.066 370 V CB 0.701 32.370 31.823 -0.257 0.000 0.968 370 V HN 0.843 nan 8.190 nan 0.000 0.483 371 S N 2.995 118.461 115.700 -0.391 0.000 2.697 371 S HA 0.785 5.255 4.470 0.000 0.000 0.289 371 S C -1.245 173.210 174.600 -0.241 0.000 1.149 371 S CA -0.502 57.495 58.200 -0.338 0.000 0.850 371 S CB 2.095 65.058 63.200 -0.395 0.000 1.151 371 S HN 0.611 nan 8.310 nan 0.000 0.491 372 V N 1.376 121.265 119.914 -0.042 0.000 2.656 372 V HA 0.951 5.071 4.120 0.000 0.000 0.307 372 V C -0.152 175.911 176.094 -0.051 0.000 1.051 372 V CA 0.200 62.440 62.300 -0.100 0.000 0.893 372 V CB 1.081 32.721 31.823 -0.305 0.000 0.999 372 V HN 1.200 nan 8.190 nan 0.000 0.426 373 A N 4.583 127.249 122.820 -0.256 0.000 2.507 373 A HA 0.959 5.280 4.320 0.000 0.000 0.284 373 A C -1.509 175.573 177.584 -0.836 0.000 1.281 373 A CA -0.546 51.161 52.037 -0.551 0.000 0.744 373 A CB 1.611 20.113 19.000 -0.830 0.000 1.332 373 A HN 0.998 nan 8.150 nan 0.000 0.454 374 H N -0.003 118.720 119.070 -0.579 0.000 2.679 374 H HA 0.477 5.033 4.556 0.000 0.000 0.360 374 H C -0.930 174.081 175.328 -0.529 0.000 1.105 374 H CA -0.440 55.282 56.048 -0.544 0.000 1.196 374 H CB 1.370 30.764 29.762 -0.614 0.000 1.636 374 H HN 0.799 nan 8.280 nan 0.000 0.531 375 D N 1.042 121.354 120.400 -0.148 0.000 2.447 375 D HA 0.211 4.851 4.640 0.000 0.000 0.265 375 D C 1.300 177.697 176.300 0.162 0.000 1.250 375 D CA -0.316 53.675 54.000 -0.015 0.000 1.046 375 D CB 0.359 41.152 40.800 -0.012 0.000 1.095 375 D HN 0.513 nan 8.370 nan 0.000 0.555 376 A N -0.345 122.574 122.820 0.165 0.000 2.024 376 A HA -0.131 4.189 4.320 0.000 0.000 0.220 376 A C 2.053 179.714 177.584 0.128 0.000 1.164 376 A CA 1.695 53.827 52.037 0.159 0.000 0.643 376 A CB -0.861 18.194 19.000 0.091 0.000 0.806 376 A HN 0.468 nan 8.150 nan 0.000 0.451 377 S N -1.906 113.852 115.700 0.098 0.000 2.527 377 S HA 0.335 4.805 4.470 0.000 0.000 0.222 377 S C 1.489 176.136 174.600 0.077 0.000 0.985 377 S CA 0.887 59.129 58.200 0.069 0.000 0.921 377 S CB 0.106 63.334 63.200 0.045 0.000 0.772 377 S HN 1.623 nan 8.310 nan 0.000 0.529 378 G N 1.708 110.577 108.800 0.116 0.000 2.175 378 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 378 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 378 G C 0.054 175.011 174.900 0.096 0.000 0.982 378 G CA 0.099 45.257 45.100 0.096 0.000 0.641 378 G HN 0.496 nan 8.290 nan 0.000 0.527 379 K N 0.994 121.427 120.400 0.056 0.000 2.350 379 K HA 0.429 4.749 4.320 0.000 0.000 0.279 379 K C 0.831 177.396 176.600 -0.059 0.000 1.027 379 K CA -0.629 55.668 56.287 0.015 0.000 0.969 379 K CB 0.268 32.765 32.500 -0.006 0.000 0.954 379 K HN 0.293 nan 8.250 nan 0.000 0.474 380 R N 2.122 122.545 120.500 -0.128 0.000 2.484 380 R HA 0.096 4.436 4.340 0.000 0.000 0.293 380 R C -0.777 175.273 176.300 -0.417 0.000 1.023 380 R CA -0.208 55.646 56.100 -0.411 0.000 1.037 380 R CB 0.644 30.696 30.300 -0.413 0.000 0.951 380 R HN 0.263 nan 8.270 nan 0.000 0.418 381 V N 5.288 124.909 119.914 -0.489 0.000 2.444 381 V HA 0.232 4.352 4.120 0.000 0.000 0.294 381 V C -0.829 175.092 176.094 -0.288 0.000 1.022 381 V CA -0.879 61.237 62.300 -0.307 0.000 0.850 381 V CB 1.101 32.807 31.823 -0.196 0.000 0.992 381 V HN 0.567 nan 8.190 nan 0.000 0.426 382 Y N 5.393 125.681 120.300 -0.020 0.000 2.299 382 Y HA 0.626 5.176 4.550 0.000 0.000 0.326 382 Y C 0.057 176.015 175.900 0.097 0.000 1.164 382 Y CA -0.270 57.827 58.100 -0.006 0.000 1.234 382 Y CB 1.019 39.435 38.460 -0.073 0.000 1.219 382 Y HN 0.728 nan 8.280 nan 0.000 0.497 383 Y N 0.212 120.572 120.300 0.101 0.000 2.638 383 Y HA 0.671 5.222 4.550 0.000 0.000 0.335 383 Y C -2.234 173.718 175.900 0.086 0.000 1.155 383 Y CA -1.958 56.179 58.100 0.061 0.000 1.046 383 Y CB 0.666 39.130 38.460 0.008 0.000 1.303 383 Y HN 0.446 nan 8.280 nan 0.000 0.460 384 L N 2.231 123.524 121.223 0.117 0.000 2.292 384 L HA 0.739 5.079 4.340 0.000 0.000 0.284 384 L C 0.049 177.104 176.870 0.310 0.000 1.065 384 L CA 0.422 55.319 54.840 0.096 0.000 0.806 384 L CB 1.389 43.526 42.059 0.129 0.000 1.175 384 L HN 1.019 nan 8.230 nan 0.000 0.431 385 T N 4.327 119.017 114.554 0.227 0.000 2.804 385 T HA 0.862 5.212 4.350 0.000 0.000 0.290 385 T C -1.177 173.661 174.700 0.230 0.000 1.099 385 T CA -0.645 61.669 62.100 0.356 0.000 1.011 385 T CB 1.203 70.257 68.868 0.308 0.000 1.291 385 T HN 0.815 nan 8.240 nan 0.000 0.523 386 R N 0.596 121.164 120.500 0.115 0.000 2.733 386 R HA 0.480 4.820 4.340 0.000 0.000 0.272 386 R C -1.510 174.630 176.300 -0.267 0.000 1.029 386 R CA -0.977 55.075 56.100 -0.079 0.000 0.888 386 R CB 0.485 30.698 30.300 -0.144 0.000 1.251 386 R HN 0.501 nan 8.270 nan 0.000 0.464 387 D N 2.057 122.304 120.400 -0.256 0.000 2.472 387 D HA 0.039 4.679 4.640 0.000 0.000 0.248 387 D C -1.352 174.596 176.300 -0.586 0.000 1.174 387 D CA -1.218 52.580 54.000 -0.337 0.000 0.883 387 D CB 1.261 41.947 40.800 -0.189 0.000 1.149 387 D HN 0.356 nan 8.370 nan 0.000 0.488 388 P HA 0.002 nan 4.420 nan 0.000 0.249 388 P C 1.126 178.100 177.300 -0.544 0.000 1.229 388 P CA 0.126 62.539 63.100 -1.145 0.000 0.788 388 P CB 0.295 31.169 31.700 -1.375 0.000 1.072 389 T N -0.033 114.324 114.554 -0.328 0.000 2.607 389 T HA -0.144 4.206 4.350 0.000 0.000 0.267 389 T C 1.750 176.389 174.700 -0.103 0.000 1.049 389 T CA 2.476 64.484 62.100 -0.155 0.000 1.162 389 T CB -1.132 67.689 68.868 -0.079 0.000 0.863 389 T HN 0.209 nan 8.240 nan 0.000 0.424 390 T N 2.210 116.708 114.554 -0.094 0.000 2.737 390 T HA -0.048 4.302 4.350 0.000 0.000 0.265 390 T C -0.537 174.122 174.700 -0.067 0.000 1.038 390 T CA 1.185 63.254 62.100 -0.052 0.000 1.144 390 T CB -1.290 67.582 68.868 0.006 0.000 0.866 390 T HN 0.335 nan 8.240 nan 0.000 0.434 391 P HA -0.043 nan 4.420 nan 0.000 0.216 391 P C 1.513 178.850 177.300 0.061 0.000 1.153 391 P CA 1.009 64.113 63.100 0.006 0.000 0.858 391 P CB -0.203 31.474 31.700 -0.040 0.000 0.789 392 L N -1.466 119.746 121.223 -0.018 0.000 2.072 392 L HA -0.103 4.237 4.340 0.000 0.000 0.205 392 L C 2.501 179.411 176.870 0.066 0.000 1.079 392 L CA 1.374 56.231 54.840 0.028 0.000 0.752 392 L CB -1.165 40.872 42.059 -0.037 0.000 0.906 392 L HN -0.056 nan 8.230 nan 0.000 0.436 393 A N 0.354 123.200 122.820 0.045 0.000 1.908 393 A HA -0.223 4.098 4.320 0.000 0.000 0.218 393 A C 2.383 180.037 177.584 0.117 0.000 1.181 393 A CA 1.621 53.705 52.037 0.079 0.000 0.627 393 A CB -0.461 18.562 19.000 0.038 0.000 0.818 393 A HN 0.329 nan 8.150 nan 0.000 0.445 394 R N -0.733 119.810 120.500 0.072 0.000 2.090 394 R HA 0.019 4.359 4.340 0.000 0.000 0.228 394 R C 2.496 178.951 176.300 0.258 0.000 1.110 394 R CA 1.001 57.163 56.100 0.103 0.000 0.973 394 R CB -0.439 29.862 30.300 0.002 0.000 0.869 394 R HN 0.506 nan 8.270 nan 0.000 0.440 395 A N 1.471 124.466 122.820 0.291 0.000 1.908 395 A HA -0.171 4.149 4.320 0.000 0.000 0.218 395 A C 2.377 180.182 177.584 0.368 0.000 1.181 395 A CA 1.824 54.139 52.037 0.463 0.000 0.627 395 A CB -0.660 18.625 19.000 0.475 0.000 0.818 395 A HN 0.400 nan 8.150 nan 0.000 0.445 396 A N -1.419 121.533 122.820 0.220 0.000 1.877 396 A HA -0.193 4.128 4.320 0.000 0.000 0.216 396 A C 2.115 179.806 177.584 0.179 0.000 1.186 396 A CA 1.417 53.542 52.037 0.148 0.000 0.620 396 A CB -0.889 18.186 19.000 0.126 0.000 0.822 396 A HN 0.826 nan 8.150 nan 0.000 0.443 397 W N 0.971 122.311 121.300 0.066 0.000 2.355 397 W HA -0.150 4.510 4.660 0.000 0.000 0.309 397 W C 1.691 178.256 176.519 0.078 0.000 1.206 397 W CA 1.978 59.351 57.345 0.047 0.000 1.284 397 W CB -0.308 29.164 29.460 0.020 0.000 1.145 397 W HN 0.553 nan 8.180 nan 0.000 0.502 398 E N -0.930 119.530 120.200 0.433 0.000 2.418 398 E HA -0.114 4.236 4.350 0.000 0.000 0.197 398 E C 1.916 178.694 176.600 0.298 0.000 1.026 398 E CA 1.307 57.939 56.400 0.388 0.000 0.862 398 E CB -0.096 29.890 29.700 0.477 0.000 0.799 398 E HN 0.092 nan 8.360 nan 0.000 0.518 399 T N 0.293 114.995 114.554 0.247 0.000 2.904 399 T HA -0.062 4.288 4.350 0.000 0.000 0.267 399 T C 1.795 176.487 174.700 -0.014 0.000 1.059 399 T CA 1.218 63.394 62.100 0.128 0.000 1.137 399 T CB 0.083 69.032 68.868 0.135 0.000 0.879 399 T HN 0.221 nan 8.240 nan 0.000 0.467 400 A N 0.187 122.962 122.820 -0.075 0.000 2.229 400 A HA 0.324 4.644 4.320 0.000 0.000 0.211 400 A C 0.987 178.447 177.584 -0.207 0.000 1.193 400 A CA -0.019 51.916 52.037 -0.170 0.000 0.879 400 A CB 0.455 19.315 19.000 -0.234 0.000 0.911 400 A HN 0.080 nan 8.150 nan 0.000 0.492 401 R N 0.495 120.902 120.500 -0.155 0.000 2.534 401 R HA 0.360 4.700 4.340 0.000 0.000 0.301 401 R C -1.520 174.785 176.300 0.009 0.000 0.961 401 R CA -0.551 55.498 56.100 -0.084 0.000 0.871 401 R CB 0.707 30.999 30.300 -0.013 0.000 1.170 401 R HN 0.498 nan 8.270 nan 0.000 0.446 402 H N 0.923 120.050 119.070 0.096 0.000 3.004 402 H HA 0.083 4.639 4.556 0.000 0.000 0.316 402 H C 0.391 175.781 175.328 0.103 0.000 1.014 402 H CA 0.928 57.035 56.048 0.098 0.000 1.454 402 H CB 0.599 30.393 29.762 0.054 0.000 1.472 402 H HN 0.477 nan 8.280 nan 0.000 0.571 403 T N 1.049 115.738 114.554 0.225 0.000 2.841 403 T HA 0.227 4.578 4.350 0.000 0.000 0.283 403 T C -1.882 172.848 174.700 0.050 0.000 1.000 403 T CA -2.141 60.039 62.100 0.133 0.000 0.977 403 T CB 1.952 70.907 68.868 0.145 0.000 0.979 403 T HN 0.258 nan 8.240 nan 0.000 0.446 404 P HA 0.037 nan 4.420 nan 0.000 0.215 404 P C 0.005 177.268 177.300 -0.062 0.000 1.153 404 P CA 0.426 63.467 63.100 -0.099 0.000 0.853 404 P CB 0.114 31.734 31.700 -0.134 0.000 0.788 405 V N 1.658 121.540 119.914 -0.052 0.000 2.347 405 V HA 0.194 4.314 4.120 0.000 0.000 0.280 405 V C -0.024 176.019 176.094 -0.086 0.000 1.021 405 V CA -0.744 61.512 62.300 -0.073 0.000 0.847 405 V CB 1.132 32.912 31.823 -0.071 0.000 0.990 405 V HN 0.044 nan 8.190 nan 0.000 0.444 406 N N 3.360 121.956 118.700 -0.174 0.000 2.521 406 N HA 0.069 4.809 4.740 0.000 0.000 0.236 406 N C 1.361 176.632 175.510 -0.399 0.000 1.067 406 N CA 0.124 52.993 53.050 -0.303 0.000 0.939 406 N CB 1.710 39.842 38.487 -0.591 0.000 1.201 406 N HN 0.814 nan 8.380 nan 0.000 0.511 407 S N 2.403 118.004 115.700 -0.166 0.000 2.399 407 S HA -0.121 4.350 4.470 0.000 0.000 0.231 407 S C 1.831 176.388 174.600 -0.071 0.000 1.022 407 S CA 0.278 58.425 58.200 -0.088 0.000 0.983 407 S CB -0.393 62.811 63.200 0.006 0.000 0.803 407 S HN 0.801 nan 8.310 nan 0.000 0.480 408 W N 1.223 122.448 121.300 -0.125 0.000 2.363 408 W HA -0.014 4.646 4.660 0.000 0.000 0.296 408 W C 1.695 178.123 176.519 -0.152 0.000 1.212 408 W CA 0.428 57.656 57.345 -0.196 0.000 1.260 408 W CB -1.072 27.956 29.460 -0.719 0.000 1.131 408 W HN 0.348 nan 8.180 nan 0.000 0.530 409 L N 2.852 123.498 121.223 -0.963 0.000 2.056 409 L HA 0.134 4.474 4.340 0.000 0.000 0.207 409 L C 2.704 179.399 176.870 -0.292 0.000 1.078 409 L CA 2.761 57.124 54.840 -0.796 0.000 0.749 409 L CB -1.410 39.954 42.059 -1.158 0.000 0.901 409 L HN 0.057 nan 8.230 nan 0.000 0.433 410 G N -0.693 107.950 108.800 -0.262 0.000 2.442 410 G HA2 -0.306 3.655 3.960 0.000 0.000 0.219 410 G HA3 -0.306 3.655 3.960 0.000 0.000 0.219 410 G C 1.482 176.388 174.900 0.010 0.000 1.141 410 G CA 0.808 45.831 45.100 -0.127 0.000 0.763 410 G HN 0.437 nan 8.290 nan 0.000 0.554 411 N N 0.550 119.316 118.700 0.110 0.000 2.142 411 N HA -0.005 4.735 4.740 0.000 0.000 0.186 411 N C 2.271 177.919 175.510 0.229 0.000 1.023 411 N CA 0.611 53.847 53.050 0.310 0.000 0.852 411 N CB -0.182 38.562 38.487 0.428 0.000 0.998 411 N HN 0.332 nan 8.380 nan 0.000 0.424 412 I N 0.986 121.658 120.570 0.170 0.000 2.208 412 I HA -0.243 3.927 4.170 0.000 0.000 0.245 412 I C 2.026 178.204 176.117 0.101 0.000 1.097 412 I CA 0.957 62.342 61.300 0.141 0.000 1.363 412 I CB -0.161 37.990 38.000 0.251 0.000 1.051 412 I HN 0.053 nan 8.210 nan 0.000 0.413 413 I N -0.079 120.552 120.570 0.102 0.000 2.163 413 I HA -0.290 3.880 4.170 0.000 0.000 0.240 413 I C 2.445 178.676 176.117 0.191 0.000 1.081 413 I CA 1.295 62.684 61.300 0.148 0.000 1.353 413 I CB -0.195 37.875 38.000 0.116 0.000 1.054 413 I HN 0.206 nan 8.210 nan 0.000 0.407 414 M N -0.942 118.692 119.600 0.056 0.000 2.388 414 M HA -0.061 4.419 4.480 0.000 0.000 0.265 414 M C 0.920 177.077 176.300 -0.240 0.000 1.088 414 M CA 1.473 56.726 55.300 -0.079 0.000 1.134 414 M CB -0.523 31.911 32.600 -0.276 0.000 1.384 414 M HN 0.191 nan 8.290 nan 0.000 0.447 415 Y N -0.354 119.940 120.300 -0.009 0.000 2.720 415 Y HA 0.469 5.019 4.550 0.000 0.000 0.277 415 Y C 1.858 177.502 175.900 -0.426 0.000 1.144 415 Y CA -0.386 57.591 58.100 -0.204 0.000 1.221 415 Y CB -0.882 37.397 38.460 -0.303 0.000 1.163 415 Y HN 0.152 nan 8.280 nan 0.000 0.537 416 A N 1.008 123.629 122.820 -0.331 0.000 1.917 416 A HA -0.169 4.151 4.320 0.000 0.000 0.219 416 A C -0.370 176.926 177.584 -0.480 0.000 1.182 416 A CA 1.703 53.506 52.037 -0.390 0.000 0.633 416 A CB -1.387 17.403 19.000 -0.349 0.000 0.819 416 A HN 0.279 nan 8.150 nan 0.000 0.448 417 P HA 0.025 nan 4.420 nan 0.000 0.233 417 P C 0.610 177.613 177.300 -0.496 0.000 1.167 417 P CA 1.177 63.979 63.100 -0.496 0.000 0.770 417 P CB -0.451 30.971 31.700 -0.462 0.000 0.837 418 T N -2.620 111.647 114.554 -0.479 0.000 2.898 418 T HA 0.119 4.469 4.350 0.000 0.000 0.301 418 T C 1.125 175.393 174.700 -0.720 0.000 1.049 418 T CA -0.634 61.133 62.100 -0.555 0.000 1.095 418 T CB 0.616 68.982 68.868 -0.838 0.000 0.976 418 T HN -0.196 nan 8.240 nan 0.000 0.539 419 L N 2.252 122.973 121.223 -0.837 0.000 2.042 419 L HA 0.002 4.342 4.340 0.000 0.000 0.210 419 L C 2.385 178.935 176.870 -0.534 0.000 1.076 419 L CA 1.770 56.093 54.840 -0.861 0.000 0.749 419 L CB -0.865 40.615 42.059 -0.964 0.000 0.893 419 L HN 0.929 nan 8.230 nan 0.000 0.432 420 W N -1.177 119.903 121.300 -0.367 0.000 2.453 420 W HA 0.115 4.776 4.660 0.000 0.000 0.289 420 W C 2.004 178.371 176.519 -0.253 0.000 1.215 420 W CA 0.730 57.896 57.345 -0.299 0.000 1.297 420 W CB -1.344 27.978 29.460 -0.231 0.000 1.113 420 W HN 0.290 nan 8.180 nan 0.000 0.551 421 A N 1.819 124.189 122.820 -0.751 0.000 1.930 421 A HA -0.099 4.221 4.320 0.000 0.000 0.217 421 A C 2.249 179.661 177.584 -0.286 0.000 1.175 421 A CA 1.534 53.276 52.037 -0.493 0.000 0.627 421 A CB -0.711 17.855 19.000 -0.725 0.000 0.815 421 A HN 0.284 nan 8.150 nan 0.000 0.443 422 R N -1.030 119.212 120.500 -0.430 0.000 2.062 422 R HA 0.055 4.396 4.340 0.000 0.000 0.229 422 R C 2.219 178.268 176.300 -0.417 0.000 1.128 422 R CA 1.705 57.551 56.100 -0.425 0.000 0.960 422 R CB -0.315 29.590 30.300 -0.658 0.000 0.855 422 R HN 0.506 nan 8.270 nan 0.000 0.432 423 M N -0.418 118.818 119.600 -0.607 0.000 2.334 423 M HA 0.008 4.488 4.480 0.000 0.000 0.266 423 M C 1.838 178.049 176.300 -0.149 0.000 1.082 423 M CA 1.409 56.418 55.300 -0.486 0.000 1.141 423 M CB 0.170 32.448 32.600 -0.538 0.000 1.380 423 M HN 0.114 nan 8.290 nan 0.000 0.440 424 I N -0.728 119.616 120.570 -0.377 0.000 2.962 424 I HA -0.084 4.086 4.170 0.000 0.000 0.246 424 I C 2.072 177.998 176.117 -0.318 0.000 1.091 424 I CA 0.317 61.128 61.300 -0.814 0.000 1.469 424 I CB -0.214 37.242 38.000 -0.906 0.000 1.324 424 I HN 0.111 nan 8.210 nan 0.000 0.461 425 L N 0.313 121.529 121.223 -0.012 0.000 2.017 425 L HA -0.205 4.135 4.340 0.000 0.000 0.208 425 L C 2.683 179.835 176.870 0.469 0.000 1.073 425 L CA 1.666 56.693 54.840 0.311 0.000 0.745 425 L CB -0.457 41.827 42.059 0.374 0.000 0.894 425 L HN 0.291 nan 8.230 nan 0.000 0.432 426 M N -0.890 118.940 119.600 0.383 0.000 2.086 426 M HA -0.178 4.302 4.480 0.000 0.000 0.261 426 M C 2.328 179.112 176.300 0.806 0.000 1.067 426 M CA 2.050 57.681 55.300 0.551 0.000 1.116 426 M CB -0.664 32.040 32.600 0.174 0.000 1.348 426 M HN 0.261 nan 8.290 nan 0.000 0.407 427 T N -1.294 113.704 114.554 0.739 0.000 2.674 427 T HA -0.225 4.125 4.350 0.000 0.000 0.265 427 T C 1.659 176.671 174.700 0.519 0.000 1.039 427 T CA 1.915 64.463 62.100 0.746 0.000 1.150 427 T CB -0.582 68.760 68.868 0.790 0.000 0.864 427 T HN 0.450 nan 8.240 nan 0.000 0.427 428 H N 0.463 119.709 119.070 0.293 0.000 2.290 428 H HA -0.031 4.526 4.556 0.000 0.000 0.298 428 H C 1.762 176.977 175.328 -0.189 0.000 1.087 428 H CA 1.657 57.736 56.048 0.051 0.000 1.291 428 H CB -0.509 29.114 29.762 -0.232 0.000 1.369 428 H HN 0.358 nan 8.280 nan 0.000 0.492 429 F N -1.267 118.651 119.950 -0.052 0.000 2.293 429 F HA 0.015 4.542 4.527 0.000 0.000 0.297 429 F C 1.989 177.644 175.800 -0.242 0.000 1.089 429 F CA 0.453 58.199 58.000 -0.423 0.000 1.377 429 F CB -0.491 37.920 39.000 -0.981 0.000 1.051 429 F HN 0.134 nan 8.300 nan 0.000 0.511 430 F N -0.575 119.492 119.950 0.195 0.000 2.234 430 F HA -0.184 4.343 4.527 0.000 0.000 0.299 430 F C 2.723 178.556 175.800 0.055 0.000 1.087 430 F CA 1.462 59.580 58.000 0.196 0.000 1.340 430 F CB -0.808 38.410 39.000 0.364 0.000 1.031 430 F HN -0.106 nan 8.300 nan 0.000 0.500 431 S N 0.362 116.148 115.700 0.143 0.000 2.368 431 S HA -0.171 4.299 4.470 0.000 0.000 0.225 431 S C 2.146 176.709 174.600 -0.062 0.000 1.030 431 S CA 1.351 59.557 58.200 0.011 0.000 0.999 431 S CB -0.437 62.752 63.200 -0.019 0.000 0.844 431 S HN 0.317 nan 8.310 nan 0.000 0.459 432 I N 1.263 121.735 120.570 -0.163 0.000 2.179 432 I HA -0.194 3.976 4.170 0.000 0.000 0.242 432 I C 2.199 178.274 176.117 -0.069 0.000 1.088 432 I CA 1.178 62.375 61.300 -0.172 0.000 1.357 432 I CB -0.375 37.447 38.000 -0.296 0.000 1.051 432 I HN 0.314 nan 8.210 nan 0.000 0.409 433 L N 0.059 121.251 121.223 -0.052 0.000 2.083 433 L HA -0.221 4.120 4.340 0.000 0.000 0.209 433 L C 2.553 179.439 176.870 0.026 0.000 1.083 433 L CA 1.233 56.066 54.840 -0.012 0.000 0.752 433 L CB -0.534 41.482 42.059 -0.072 0.000 0.899 433 L HN 0.272 nan 8.230 nan 0.000 0.433 434 L N -0.212 121.038 121.223 0.045 0.000 2.017 434 L HA -0.219 4.122 4.340 0.000 0.000 0.208 434 L C 2.882 179.764 176.870 0.021 0.000 1.073 434 L CA 1.347 56.217 54.840 0.050 0.000 0.745 434 L CB -0.663 41.427 42.059 0.052 0.000 0.894 434 L HN 0.245 nan 8.230 nan 0.000 0.432 435 A N -1.075 121.745 122.820 -0.000 0.000 1.972 435 A HA -0.187 4.133 4.320 0.000 0.000 0.219 435 A C 2.093 179.679 177.584 0.003 0.000 1.169 435 A CA 1.304 53.336 52.037 -0.008 0.000 0.635 435 A CB -0.229 18.754 19.000 -0.028 0.000 0.810 435 A HN 0.426 nan 8.150 nan 0.000 0.446 436 Q N -0.798 119.008 119.800 0.010 0.000 2.319 436 Q HA 0.084 4.424 4.340 0.000 0.000 0.202 436 Q C -0.513 175.506 176.000 0.031 0.000 0.896 436 Q CA 0.340 56.157 55.803 0.024 0.000 0.942 436 Q CB 0.084 28.844 28.738 0.036 0.000 1.083 436 Q HN 0.777 nan 8.270 nan 0.000 0.510 437 E N 0.708 120.927 120.200 0.032 0.000 2.297 437 E HA -0.246 4.104 4.350 0.000 0.000 0.228 437 E C -0.283 176.345 176.600 0.046 0.000 1.213 437 E CA 0.267 56.690 56.400 0.039 0.000 0.712 437 E CB -1.085 28.635 29.700 0.032 0.000 1.202 437 E HN 0.421 nan 8.360 nan 0.000 0.376 438 Q N -0.373 119.458 119.800 0.051 0.000 2.165 438 Q HA 0.218 4.559 4.340 0.000 0.000 0.245 438 Q C 1.569 177.607 176.000 0.063 0.000 0.841 438 Q CA -0.266 55.572 55.803 0.059 0.000 1.078 438 Q CB 0.503 29.281 28.738 0.068 0.000 1.169 438 Q HN 0.390 nan 8.270 nan 0.000 0.475 439 L N 0.159 121.423 121.223 0.068 0.000 2.127 439 L HA -0.202 4.138 4.340 0.000 0.000 0.211 439 L C 1.647 178.571 176.870 0.089 0.000 1.089 439 L CA 1.511 56.402 54.840 0.084 0.000 0.757 439 L CB -0.040 42.097 42.059 0.131 0.000 0.899 439 L HN 0.321 nan 8.230 nan 0.000 0.434 440 E N -0.426 119.820 120.200 0.078 0.000 2.435 440 E HA -0.067 4.283 4.350 0.000 0.000 0.195 440 E C 0.686 177.325 176.600 0.066 0.000 1.029 440 E CA -0.033 56.411 56.400 0.072 0.000 0.865 440 E CB 0.257 29.994 29.700 0.061 0.000 0.833 440 E HN 0.208 nan 8.360 nan 0.000 0.510 441 K N 1.778 122.217 120.400 0.066 0.000 2.349 441 K HA 0.239 4.559 4.320 0.000 0.000 0.289 441 K C -0.582 176.057 176.600 0.065 0.000 1.064 441 K CA -0.338 55.986 56.287 0.063 0.000 0.947 441 K CB 0.660 33.199 32.500 0.065 0.000 1.007 441 K HN -0.079 nan 8.250 nan 0.000 0.478 442 A N 5.287 128.142 122.820 0.059 0.000 2.477 442 A HA 0.308 4.628 4.320 0.000 0.000 0.246 442 A C -0.512 177.099 177.584 0.045 0.000 1.078 442 A CA -0.193 51.877 52.037 0.056 0.000 0.770 442 A CB 0.103 19.141 19.000 0.064 0.000 1.011 442 A HN 0.765 nan 8.150 nan 0.000 0.494 443 L N 1.891 123.123 121.223 0.015 0.000 2.354 443 L HA 0.413 4.753 4.340 0.000 0.000 0.269 443 L C -0.943 175.897 176.870 -0.051 0.000 1.005 443 L CA -1.027 53.801 54.840 -0.021 0.000 0.819 443 L CB 2.138 44.156 42.059 -0.068 0.000 1.311 443 L HN 0.562 nan 8.230 nan 0.000 0.423 444 D N 1.280 121.655 120.400 -0.042 0.000 2.210 444 D HA 0.521 5.161 4.640 0.000 0.000 0.249 444 D C -0.555 175.674 176.300 -0.119 0.000 1.078 444 D CA 0.010 53.990 54.000 -0.032 0.000 0.875 444 D CB 1.485 42.302 40.800 0.029 0.000 1.175 444 D HN 0.618 nan 8.370 nan 0.000 0.440 445 C N 0.537 119.762 119.300 -0.125 0.000 3.241 445 C HA 0.638 5.098 4.460 0.000 0.000 0.312 445 C C -1.091 173.830 174.990 -0.115 0.000 1.350 445 C CA -0.899 58.020 59.018 -0.166 0.000 1.415 445 C CB 1.165 28.746 27.740 -0.266 0.000 1.770 445 C HN 0.510 nan 8.230 nan 0.000 0.466 446 Q N 0.853 120.590 119.800 -0.106 0.000 2.282 446 Q HA 0.743 5.083 4.340 0.000 0.000 0.260 446 Q C -1.131 174.819 176.000 -0.083 0.000 0.964 446 Q CA -0.278 55.486 55.803 -0.066 0.000 0.880 446 Q CB 2.125 30.837 28.738 -0.044 0.000 1.286 446 Q HN 0.717 nan 8.270 nan 0.000 0.445 447 I N 2.818 123.346 120.570 -0.071 0.000 2.439 447 I HA 0.167 4.337 4.170 0.000 0.000 0.285 447 I C -1.016 175.109 176.117 0.013 0.000 1.021 447 I CA -0.837 60.345 61.300 -0.196 0.000 1.091 447 I CB 1.106 38.713 38.000 -0.654 0.000 1.242 447 I HN 0.643 nan 8.210 nan 0.000 0.439 448 Y N 5.268 125.604 120.300 0.060 0.000 3.305 448 Y HA -0.262 4.289 4.550 0.000 0.000 0.212 448 Y C 1.471 177.342 175.900 -0.048 0.000 1.248 448 Y CA 1.087 59.212 58.100 0.042 0.000 1.359 448 Y CB -1.993 36.511 38.460 0.073 0.000 1.407 448 Y HN 0.985 nan 8.280 nan 0.000 0.572 449 G N -2.208 106.671 108.800 0.130 0.000 2.284 449 G HA2 -0.044 3.916 3.960 0.000 0.000 0.247 449 G HA3 -0.044 3.916 3.960 0.000 0.000 0.247 449 G C 0.471 175.379 174.900 0.013 0.000 1.012 449 G CA 0.138 45.272 45.100 0.057 0.000 0.618 449 G HN 1.570 nan 8.290 nan 0.000 0.521 450 A N -0.342 122.482 122.820 0.007 0.000 2.327 450 A HA 0.631 4.951 4.320 0.000 0.000 0.283 450 A C 0.681 178.035 177.584 -0.383 0.000 1.127 450 A CA 0.470 52.333 52.037 -0.291 0.000 0.810 450 A CB 0.879 19.591 19.000 -0.481 0.000 1.066 450 A HN 1.516 nan 8.150 nan 0.000 0.492 451 C N 2.676 121.676 119.300 -0.499 0.000 2.435 451 C HA 0.725 5.185 4.460 0.000 0.000 0.375 451 C C -0.938 173.611 174.990 -0.734 0.000 1.281 451 C CA -0.349 58.459 59.018 -0.351 0.000 1.963 451 C CB -1.332 26.385 27.740 -0.038 0.000 2.490 451 C HN 0.651 nan 8.230 nan 0.000 0.557 452 Y N 2.803 122.900 120.300 -0.338 0.000 2.462 452 Y HA 0.419 4.969 4.550 0.000 0.000 0.346 452 Y C 0.367 176.141 175.900 -0.210 0.000 0.976 452 Y CA -0.393 57.472 58.100 -0.392 0.000 1.044 452 Y CB 1.794 39.957 38.460 -0.495 0.000 1.230 452 Y HN 0.582 nan 8.280 nan 0.000 0.455 453 S N 3.839 119.534 115.700 -0.008 0.000 2.410 453 S HA 0.631 5.102 4.470 0.000 0.000 0.304 453 S C -0.867 173.781 174.600 0.080 0.000 1.095 453 S CA -0.298 57.946 58.200 0.073 0.000 1.089 453 S CB -0.556 62.726 63.200 0.137 0.000 0.968 453 S HN 0.527 nan 8.310 nan 0.000 0.480 454 I N 4.223 124.822 120.570 0.048 0.000 2.465 454 I HA 0.349 4.519 4.170 0.000 0.000 0.291 454 I C 0.016 176.163 176.117 0.050 0.000 1.014 454 I CA -0.517 60.822 61.300 0.066 0.000 1.093 454 I CB 1.962 39.985 38.000 0.039 0.000 1.267 454 I HN 0.538 nan 8.210 nan 0.000 0.431 455 E N 7.364 127.611 120.200 0.078 0.000 2.229 455 E HA 0.164 4.514 4.350 0.000 0.000 0.283 455 E C -1.745 174.917 176.600 0.103 0.000 1.030 455 E CA -1.560 54.889 56.400 0.081 0.000 0.836 455 E CB 1.203 30.952 29.700 0.082 0.000 1.068 455 E HN 0.328 nan 8.360 nan 0.000 0.401 456 P HA -0.155 nan 4.420 nan 0.000 0.219 456 P C 0.968 178.434 177.300 0.277 0.000 1.146 456 P CA 1.040 64.231 63.100 0.151 0.000 0.808 456 P CB 0.222 31.942 31.700 0.033 0.000 0.779 457 L N -0.949 120.405 121.223 0.219 0.000 2.376 457 L HA -0.072 4.269 4.340 0.000 0.000 0.219 457 L C 1.442 178.410 176.870 0.165 0.000 1.133 457 L CA 1.015 55.989 54.840 0.224 0.000 0.816 457 L CB -0.643 41.514 42.059 0.164 0.000 0.933 457 L HN -0.059 nan 8.230 nan 0.000 0.449 458 D N -0.116 120.368 120.400 0.141 0.000 2.355 458 D HA -0.006 4.634 4.640 0.000 0.000 0.218 458 D C 2.281 178.652 176.300 0.118 0.000 1.004 458 D CA 0.403 54.462 54.000 0.098 0.000 0.880 458 D CB 0.295 41.141 40.800 0.077 0.000 0.911 458 D HN 0.284 nan 8.370 nan 0.000 0.528 459 L N 0.992 122.329 121.223 0.190 0.000 2.013 459 L HA -0.168 4.172 4.340 0.000 0.000 0.212 459 L C -0.475 176.519 176.870 0.206 0.000 1.073 459 L CA 1.545 56.521 54.840 0.226 0.000 0.753 459 L CB -1.424 40.838 42.059 0.339 0.000 0.890 459 L HN 0.056 nan 8.230 nan 0.000 0.432 460 P HA -0.188 nan 4.420 nan 0.000 0.215 460 P C 1.355 178.711 177.300 0.094 0.000 1.153 460 P CA 1.243 64.386 63.100 0.071 0.000 0.853 460 P CB 0.057 31.645 31.700 -0.188 0.000 0.788 461 Q N -0.785 119.021 119.800 0.010 0.000 2.046 461 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 461 Q C 2.197 178.193 176.000 -0.006 0.000 0.975 461 Q CA 1.290 57.081 55.803 -0.021 0.000 0.836 461 Q CB -0.975 27.734 28.738 -0.047 0.000 0.896 461 Q HN 0.246 nan 8.270 nan 0.000 0.428 462 I N 0.028 120.606 120.570 0.014 0.000 2.163 462 I HA -0.290 3.880 4.170 0.000 0.000 0.243 462 I C 1.999 178.140 176.117 0.039 0.000 1.085 462 I CA 1.258 62.544 61.300 -0.022 0.000 1.347 462 I CB -0.297 37.738 38.000 0.059 0.000 1.044 462 I HN 0.187 nan 8.210 nan 0.000 0.408 463 I N 0.333 120.992 120.570 0.150 0.000 2.252 463 I HA -0.282 3.888 4.170 0.000 0.000 0.245 463 I C 2.631 178.773 176.117 0.042 0.000 1.102 463 I CA 1.388 62.786 61.300 0.163 0.000 1.385 463 I CB -0.423 37.677 38.000 0.167 0.000 1.064 463 I HN 0.296 nan 8.210 nan 0.000 0.414 464 E N 1.106 121.379 120.200 0.122 0.000 2.077 464 E HA -0.237 4.113 4.350 0.000 0.000 0.193 464 E C 2.395 178.990 176.600 -0.008 0.000 0.989 464 E CA 1.057 57.507 56.400 0.084 0.000 0.800 464 E CB 0.121 29.915 29.700 0.157 0.000 0.746 464 E HN 0.289 nan 8.360 nan 0.000 0.452 465 R N 0.079 120.555 120.500 -0.039 0.000 2.075 465 R HA -0.065 4.275 4.340 0.000 0.000 0.232 465 R C 2.465 178.693 176.300 -0.120 0.000 1.126 465 R CA 0.840 56.887 56.100 -0.088 0.000 0.963 465 R CB -0.343 29.875 30.300 -0.136 0.000 0.858 465 R HN 0.342 nan 8.270 nan 0.000 0.435 466 L N -0.904 120.222 121.223 -0.162 0.000 2.084 466 L HA -0.049 4.292 4.340 0.000 0.000 0.202 466 L C 2.061 178.683 176.870 -0.414 0.000 1.074 466 L CA 1.007 55.654 54.840 -0.321 0.000 0.757 466 L CB -0.449 41.348 42.059 -0.437 0.000 0.918 466 L HN 0.242 nan 8.230 nan 0.000 0.444 467 H N -0.489 118.512 119.070 -0.114 0.000 2.654 467 H HA 0.286 4.842 4.556 0.000 0.000 0.264 467 H C 0.939 176.185 175.328 -0.137 0.000 0.954 467 H CA 0.795 56.762 56.048 -0.135 0.000 1.199 467 H CB 0.846 30.500 29.762 -0.180 0.000 1.446 467 H HN 0.339 nan 8.280 nan 0.000 0.516 468 G N 0.765 109.541 108.800 -0.039 0.000 2.707 468 G HA2 -0.223 3.737 3.960 0.000 0.000 0.686 468 G HA3 -0.223 3.737 3.960 0.000 0.000 0.686 468 G C 0.596 175.447 174.900 -0.082 0.000 1.315 468 G CA -0.196 44.880 45.100 -0.038 0.000 0.832 468 G HN 0.229 nan 8.290 nan 0.000 0.573 469 L N 1.010 122.243 121.223 0.018 0.000 2.191 469 L HA -0.096 4.244 4.340 0.000 0.000 0.212 469 L C 3.221 180.124 176.870 0.056 0.000 1.103 469 L CA 2.193 57.114 54.840 0.135 0.000 0.769 469 L CB -0.458 41.732 42.059 0.219 0.000 0.908 469 L HN 0.943 nan 8.230 nan 0.000 0.438 470 S N 0.006 115.695 115.700 -0.018 0.000 2.419 470 S HA -0.205 4.266 4.470 0.000 0.000 0.235 470 S C 2.100 176.627 174.600 -0.123 0.000 1.019 470 S CA 0.879 59.057 58.200 -0.037 0.000 0.982 470 S CB -0.406 62.764 63.200 -0.051 0.000 0.789 470 S HN 0.380 nan 8.310 nan 0.000 0.490 471 A N 0.666 123.317 122.820 -0.282 0.000 2.070 471 A HA 0.143 4.463 4.320 0.000 0.000 0.220 471 A C 1.515 178.887 177.584 -0.354 0.000 1.159 471 A CA 1.042 52.828 52.037 -0.418 0.000 0.656 471 A CB -0.851 17.798 19.000 -0.585 0.000 0.800 471 A HN 0.608 nan 8.150 nan 0.000 0.453 472 F N -0.093 119.884 119.950 0.045 0.000 2.765 472 F HA 0.120 4.647 4.527 0.000 0.000 0.302 472 F C 1.874 177.737 175.800 0.105 0.000 1.111 472 F CA 0.620 58.677 58.000 0.095 0.000 1.359 472 F CB 0.073 39.169 39.000 0.159 0.000 1.097 472 F HN 0.263 nan 8.300 nan 0.000 0.577 473 S N -1.610 114.202 115.700 0.187 0.000 2.787 473 S HA 0.290 4.761 4.470 0.000 0.000 0.255 473 S C 0.123 174.804 174.600 0.135 0.000 1.051 473 S CA -0.345 57.958 58.200 0.171 0.000 1.124 473 S CB -0.485 62.807 63.200 0.154 0.000 1.104 473 S HN 0.057 nan 8.310 nan 0.000 0.623 474 L N 3.593 124.819 121.223 0.006 0.000 2.490 474 L HA 0.349 4.689 4.340 0.000 0.000 0.274 474 L C 0.546 177.348 176.870 -0.112 0.000 1.201 474 L CA 0.286 55.020 54.840 -0.177 0.000 0.869 474 L CB -0.014 41.814 42.059 -0.385 0.000 1.123 474 L HN 0.651 nan 8.230 nan 0.000 0.484 475 H N -1.154 117.741 119.070 -0.291 0.000 2.942 475 H HA 0.414 4.970 4.556 0.000 0.000 0.316 475 H C -0.263 174.934 175.328 -0.218 0.000 1.323 475 H CA -0.891 55.050 56.048 -0.179 0.000 1.144 475 H CB 1.129 30.887 29.762 -0.006 0.000 1.866 475 H HN 0.382 nan 8.280 nan 0.000 0.545 476 S N -0.402 115.334 115.700 0.060 0.000 3.572 476 S HA -0.227 4.244 4.470 0.000 0.000 0.394 476 S C -0.688 173.938 174.600 0.044 0.000 0.923 476 S CA 0.424 58.671 58.200 0.078 0.000 1.291 476 S CB -2.443 60.756 63.200 -0.001 0.000 0.914 476 S HN 0.523 nan 8.310 nan 0.000 0.545 477 Y N 1.713 122.066 120.300 0.089 0.000 2.330 477 Y HA 0.319 4.869 4.550 0.000 0.000 0.341 477 Y C 1.433 177.395 175.900 0.103 0.000 1.278 477 Y CA 0.267 58.421 58.100 0.090 0.000 1.453 477 Y CB 0.396 38.899 38.460 0.072 0.000 1.342 477 Y HN 0.533 nan 8.280 nan 0.000 0.590 478 S N 1.245 117.109 115.700 0.273 0.000 2.576 478 S HA 0.128 4.598 4.470 0.000 0.000 0.276 478 S C -2.035 172.653 174.600 0.146 0.000 1.339 478 S CA -1.118 57.183 58.200 0.168 0.000 1.039 478 S CB 1.197 64.472 63.200 0.125 0.000 0.902 478 S HN 0.430 nan 8.310 nan 0.000 0.516 479 P HA -0.039 nan 4.420 nan 0.000 0.216 479 P C 1.742 179.084 177.300 0.071 0.000 1.153 479 P CA 1.732 64.882 63.100 0.084 0.000 0.858 479 P CB -0.450 31.289 31.700 0.066 0.000 0.789 480 G N -0.235 108.604 108.800 0.064 0.000 2.418 480 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 480 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 480 G C 1.672 176.602 174.900 0.052 0.000 1.158 480 G CA 0.926 46.054 45.100 0.047 0.000 0.771 480 G HN 0.264 nan 8.290 nan 0.000 0.545 481 E N 0.620 120.870 120.200 0.083 0.000 2.047 481 E HA -0.032 4.318 4.350 0.000 0.000 0.191 481 E C 2.450 179.094 176.600 0.073 0.000 0.987 481 E CA 0.725 57.185 56.400 0.100 0.000 0.799 481 E CB -0.386 29.428 29.700 0.190 0.000 0.752 481 E HN 0.488 nan 8.360 nan 0.000 0.449 482 I N 0.900 121.520 120.570 0.084 0.000 2.163 482 I HA -0.308 3.863 4.170 0.000 0.000 0.243 482 I C 1.861 178.002 176.117 0.040 0.000 1.085 482 I CA 1.217 62.552 61.300 0.057 0.000 1.347 482 I CB -0.427 37.622 38.000 0.083 0.000 1.044 482 I HN 0.157 nan 8.210 nan 0.000 0.408 483 N N 0.588 119.312 118.700 0.041 0.000 2.166 483 N HA -0.193 4.547 4.740 0.000 0.000 0.186 483 N C 1.875 177.392 175.510 0.012 0.000 1.019 483 N CA 1.114 54.181 53.050 0.028 0.000 0.856 483 N CB -0.431 38.074 38.487 0.029 0.000 0.993 483 N HN 0.338 nan 8.380 nan 0.000 0.426 484 R N 0.727 121.229 120.500 0.004 0.000 2.075 484 R HA -0.008 4.332 4.340 0.000 0.000 0.232 484 R C 1.833 178.103 176.300 -0.050 0.000 1.126 484 R CA 0.849 56.934 56.100 -0.025 0.000 0.963 484 R CB -0.116 30.164 30.300 -0.034 0.000 0.858 484 R HN -0.037 nan 8.270 nan 0.000 0.435 485 V N 1.103 120.994 119.914 -0.038 0.000 2.261 485 V HA -0.235 3.885 4.120 0.000 0.000 0.246 485 V C 2.497 178.577 176.094 -0.023 0.000 1.047 485 V CA 1.980 64.249 62.300 -0.052 0.000 1.015 485 V CB -0.839 30.979 31.823 -0.007 0.000 0.642 485 V HN 0.550 nan 8.190 nan 0.000 0.446 486 A N -0.261 122.562 122.820 0.006 0.000 1.908 486 A HA -0.243 4.077 4.320 0.000 0.000 0.218 486 A C 2.479 180.076 177.584 0.021 0.000 1.181 486 A CA 2.477 54.529 52.037 0.025 0.000 0.627 486 A CB -0.805 18.216 19.000 0.034 0.000 0.818 486 A HN 0.519 nan 8.150 nan 0.000 0.445 487 S N -1.332 114.374 115.700 0.009 0.000 2.382 487 S HA -0.201 4.269 4.470 0.000 0.000 0.228 487 S C 2.032 176.635 174.600 0.006 0.000 1.027 487 S CA 1.189 59.395 58.200 0.010 0.000 0.991 487 S CB -0.884 62.317 63.200 0.002 0.000 0.823 487 S HN 0.807 nan 8.310 nan 0.000 0.469 488 C N 2.087 121.376 119.300 -0.020 0.000 2.429 488 C HA 0.020 4.481 4.460 0.000 0.000 0.277 488 C C 2.397 177.388 174.990 0.002 0.000 1.262 488 C CA 0.512 59.511 59.018 -0.032 0.000 1.733 488 C CB -1.600 26.079 27.740 -0.102 0.000 2.010 488 C HN 0.573 nan 8.230 nan 0.000 0.483 489 L N 0.293 121.525 121.223 0.014 0.000 2.093 489 L HA -0.094 4.246 4.340 0.000 0.000 0.208 489 L C 2.994 179.902 176.870 0.063 0.000 1.085 489 L CA 1.674 56.544 54.840 0.049 0.000 0.755 489 L CB -0.838 41.268 42.059 0.078 0.000 0.904 489 L HN 0.332 nan 8.230 nan 0.000 0.435 490 R N 0.358 120.896 120.500 0.063 0.000 2.081 490 R HA -0.179 4.161 4.340 0.000 0.000 0.235 490 R C 2.370 178.750 176.300 0.134 0.000 1.131 490 R CA 1.405 57.556 56.100 0.085 0.000 0.960 490 R CB -0.238 30.100 30.300 0.063 0.000 0.856 490 R HN 0.280 nan 8.270 nan 0.000 0.436 491 K N 1.004 121.466 120.400 0.103 0.000 2.026 491 K HA -0.113 4.207 4.320 0.000 0.000 0.208 491 K C 1.788 178.524 176.600 0.226 0.000 1.048 491 K CA 1.300 57.657 56.287 0.117 0.000 0.929 491 K CB 0.002 32.539 32.500 0.061 0.000 0.713 491 K HN 0.131 nan 8.250 nan 0.000 0.439 492 L N -0.360 120.966 121.223 0.172 0.000 2.492 492 L HA 0.125 4.465 4.340 0.000 0.000 0.223 492 L C 0.943 177.852 176.870 0.064 0.000 1.132 492 L CA 0.508 55.449 54.840 0.168 0.000 0.850 492 L CB 0.148 42.259 42.059 0.087 0.000 0.966 492 L HN 0.637 nan 8.230 nan 0.000 0.454 493 G N 0.654 109.426 108.800 -0.047 0.000 2.182 493 G HA2 -0.223 3.737 3.960 0.000 0.000 0.248 493 G HA3 -0.223 3.737 3.960 0.000 0.000 0.248 493 G C 0.018 174.813 174.900 -0.175 0.000 1.042 493 G CA -0.013 44.824 45.100 -0.438 0.000 0.775 493 G HN 0.080 nan 8.290 nan 0.000 0.501 494 V N 1.022 120.929 119.914 -0.011 0.000 2.583 494 V HA 0.372 4.493 4.120 0.000 0.000 0.287 494 V C -1.112 175.068 176.094 0.144 0.000 1.051 494 V CA -1.386 60.981 62.300 0.113 0.000 1.010 494 V CB 1.293 33.215 31.823 0.165 0.000 0.988 494 V HN 0.189 nan 8.190 nan 0.000 0.478 495 P HA 0.100 nan 4.420 nan 0.000 0.266 495 P C -2.427 174.987 177.300 0.190 0.000 1.193 495 P CA -0.691 62.427 63.100 0.031 0.000 0.770 495 P CB -0.228 31.311 31.700 -0.268 0.000 0.836 496 P HA 0.037 nan 4.420 nan 0.000 0.271 496 P C 0.938 178.412 177.300 0.289 0.000 1.233 496 P CA 0.035 63.236 63.100 0.168 0.000 0.789 496 P CB 0.680 32.432 31.700 0.088 0.000 0.951 497 L N 0.790 122.187 121.223 0.289 0.000 2.127 497 L HA -0.226 4.114 4.340 0.000 0.000 0.211 497 L C 2.866 179.925 176.870 0.314 0.000 1.089 497 L CA 1.848 56.891 54.840 0.338 0.000 0.757 497 L CB -0.803 41.364 42.059 0.179 0.000 0.899 497 L HN 0.474 nan 8.230 nan 0.000 0.434 498 R N -0.364 120.259 120.500 0.204 0.000 2.105 498 R HA -0.120 4.220 4.340 0.000 0.000 0.239 498 R C 1.960 178.352 176.300 0.154 0.000 1.135 498 R CA 1.523 57.723 56.100 0.167 0.000 0.967 498 R CB -1.105 29.254 30.300 0.098 0.000 0.861 498 R HN 0.112 nan 8.270 nan 0.000 0.442 499 V N 0.375 120.332 119.914 0.071 0.000 2.358 499 V HA -0.173 3.947 4.120 0.000 0.000 0.246 499 V C 1.942 178.026 176.094 -0.017 0.000 1.047 499 V CA 1.742 64.009 62.300 -0.056 0.000 1.035 499 V CB -0.663 31.008 31.823 -0.254 0.000 0.658 499 V HN 0.396 nan 8.190 nan 0.000 0.452 500 W N 0.165 121.577 121.300 0.187 0.000 2.388 500 W HA -0.100 4.560 4.660 0.000 0.000 0.294 500 W C 2.720 179.454 176.519 0.359 0.000 1.212 500 W CA 1.408 58.903 57.345 0.249 0.000 1.271 500 W CB -0.283 29.314 29.460 0.228 0.000 1.126 500 W HN 0.058 nan 8.180 nan 0.000 0.535 501 R N -0.110 120.734 120.500 0.574 0.000 2.083 501 R HA -0.250 4.090 4.340 0.000 0.000 0.237 501 R C 2.127 178.575 176.300 0.247 0.000 1.137 501 R CA 2.206 58.606 56.100 0.501 0.000 0.951 501 R CB -0.747 29.811 30.300 0.429 0.000 0.851 501 R HN 0.263 nan 8.270 nan 0.000 0.434 502 H N 0.212 119.354 119.070 0.120 0.000 2.321 502 H HA -0.050 4.506 4.556 0.000 0.000 0.300 502 H C 2.046 177.376 175.328 0.004 0.000 1.087 502 H CA 2.221 58.287 56.048 0.029 0.000 1.319 502 H CB 0.068 29.828 29.762 -0.004 0.000 1.379 502 H HN 0.148 nan 8.280 nan 0.000 0.501 503 R N -0.233 120.267 120.500 -0.000 0.000 2.096 503 R HA -0.060 4.280 4.340 0.000 0.000 0.235 503 R C 2.542 178.796 176.300 -0.076 0.000 1.127 503 R CA 1.048 57.113 56.100 -0.059 0.000 0.968 503 R CB -0.304 30.027 30.300 0.051 0.000 0.861 503 R HN 0.423 nan 8.270 nan 0.000 0.440 504 A N 1.085 123.920 122.820 0.025 0.000 2.015 504 A HA -0.140 4.180 4.320 0.000 0.000 0.219 504 A C 1.992 179.357 177.584 -0.365 0.000 1.163 504 A CA 1.013 52.966 52.037 -0.140 0.000 0.646 504 A CB -0.285 18.711 19.000 -0.006 0.000 0.806 504 A HN 0.218 nan 8.150 nan 0.000 0.448 505 R N -0.677 119.651 120.500 -0.287 0.000 2.081 505 R HA -0.102 4.238 4.340 0.000 0.000 0.235 505 R C 2.618 178.749 176.300 -0.283 0.000 1.131 505 R CA 1.484 57.416 56.100 -0.281 0.000 0.960 505 R CB -0.418 29.748 30.300 -0.223 0.000 0.856 505 R HN 0.558 nan 8.270 nan 0.000 0.436 506 S N 0.350 115.875 115.700 -0.292 0.000 2.355 506 S HA -0.097 4.373 4.470 0.000 0.000 0.222 506 S C 2.076 176.528 174.600 -0.247 0.000 1.031 506 S CA 1.235 59.289 58.200 -0.243 0.000 0.993 506 S CB -0.134 62.929 63.200 -0.228 0.000 0.859 506 S HN 0.107 nan 8.310 nan 0.000 0.453 507 V N 2.551 122.277 119.914 -0.314 0.000 2.287 507 V HA -0.167 3.954 4.120 0.000 0.000 0.248 507 V C 2.736 178.535 176.094 -0.492 0.000 1.053 507 V CA 2.306 64.371 62.300 -0.392 0.000 1.027 507 V CB -0.865 30.642 31.823 -0.527 0.000 0.646 507 V HN 0.503 nan 8.190 nan 0.000 0.447 508 R N 0.234 120.367 120.500 -0.612 0.000 2.080 508 R HA -0.195 4.145 4.340 0.000 0.000 0.236 508 R C 2.321 178.480 176.300 -0.235 0.000 1.137 508 R CA 1.868 57.709 56.100 -0.431 0.000 0.943 508 R CB -0.509 29.580 30.300 -0.352 0.000 0.846 508 R HN 0.480 nan 8.270 nan 0.000 0.431 509 A N 1.011 123.705 122.820 -0.210 0.000 1.902 509 A HA -0.165 4.155 4.320 0.000 0.000 0.217 509 A C 2.198 179.716 177.584 -0.109 0.000 1.181 509 A CA 1.488 53.441 52.037 -0.141 0.000 0.623 509 A CB -0.433 18.488 19.000 -0.132 0.000 0.818 509 A HN 0.385 nan 8.150 nan 0.000 0.443 510 R N -0.628 119.802 120.500 -0.118 0.000 2.081 510 R HA -0.028 4.312 4.340 0.000 0.000 0.235 510 R C 2.072 178.345 176.300 -0.046 0.000 1.131 510 R CA 1.453 57.509 56.100 -0.074 0.000 0.960 510 R CB -0.507 29.750 30.300 -0.072 0.000 0.856 510 R HN 0.499 nan 8.270 nan 0.000 0.436 511 L N 0.522 121.710 121.223 -0.058 0.000 2.017 511 L HA -0.188 4.153 4.340 0.000 0.000 0.208 511 L C 2.368 179.233 176.870 -0.008 0.000 1.073 511 L CA 1.206 56.041 54.840 -0.008 0.000 0.745 511 L CB -0.399 41.653 42.059 -0.011 0.000 0.894 511 L HN 0.208 nan 8.230 nan 0.000 0.432 512 L N -0.973 120.226 121.223 -0.040 0.000 2.083 512 L HA -0.206 4.134 4.340 0.000 0.000 0.209 512 L C 2.603 179.459 176.870 -0.023 0.000 1.083 512 L CA 1.045 55.865 54.840 -0.034 0.000 0.752 512 L CB -0.447 41.578 42.059 -0.057 0.000 0.899 512 L HN 0.209 nan 8.230 nan 0.000 0.433 513 S N -0.842 114.842 115.700 -0.028 0.000 2.447 513 S HA -0.170 4.300 4.470 0.000 0.000 0.233 513 S C 1.783 176.379 174.600 -0.006 0.000 1.006 513 S CA 0.955 59.142 58.200 -0.020 0.000 0.957 513 S CB -0.100 63.084 63.200 -0.026 0.000 0.773 513 S HN 0.496 nan 8.310 nan 0.000 0.507 514 Q N 0.239 120.041 119.800 0.004 0.000 2.408 514 Q HA 0.284 4.624 4.340 0.000 0.000 0.205 514 Q C 1.202 177.215 176.000 0.022 0.000 0.919 514 Q CA 0.229 56.042 55.803 0.017 0.000 0.932 514 Q CB 0.218 28.975 28.738 0.032 0.000 1.058 514 Q HN 0.528 nan 8.270 nan 0.000 0.517 515 G N 0.094 108.905 108.800 0.018 0.000 2.750 515 G HA2 -0.149 3.811 3.960 0.000 0.000 0.228 515 G HA3 -0.149 3.811 3.960 0.000 0.000 0.228 515 G C 0.463 175.383 174.900 0.033 0.000 1.367 515 G CA -0.402 44.710 45.100 0.020 0.000 0.871 515 G HN 0.675 nan 8.290 nan 0.000 0.560 516 G N -0.691 108.128 108.800 0.031 0.000 2.634 516 G HA2 -0.277 3.683 3.960 0.000 0.000 0.309 516 G HA3 -0.277 3.683 3.960 0.000 0.000 0.309 516 G C 1.156 176.085 174.900 0.049 0.000 1.265 516 G CA 1.585 46.707 45.100 0.037 0.000 0.998 516 G HN 1.536 nan 8.290 nan 0.000 0.551 517 R N 0.389 120.923 120.500 0.057 0.000 2.092 517 R HA 0.189 4.529 4.340 0.000 0.000 0.231 517 R C 3.238 179.597 176.300 0.098 0.000 1.119 517 R CA 2.068 58.211 56.100 0.071 0.000 0.970 517 R CB -0.586 29.760 30.300 0.075 0.000 0.864 517 R HN 0.687 nan 8.270 nan 0.000 0.440 518 A N 0.879 123.761 122.820 0.103 0.000 1.902 518 A HA -0.135 4.185 4.320 0.000 0.000 0.217 518 A C 2.326 179.964 177.584 0.089 0.000 1.181 518 A CA 1.738 53.850 52.037 0.125 0.000 0.623 518 A CB -0.777 18.289 19.000 0.110 0.000 0.818 518 A HN 0.400 nan 8.150 nan 0.000 0.443 519 A N -0.982 121.874 122.820 0.059 0.000 1.933 519 A HA -0.074 4.246 4.320 0.000 0.000 0.218 519 A C 2.264 179.878 177.584 0.049 0.000 1.175 519 A CA 2.234 54.292 52.037 0.035 0.000 0.628 519 A CB -1.242 17.771 19.000 0.022 0.000 0.814 519 A HN 0.445 nan 8.150 nan 0.000 0.444 520 T N -0.796 113.806 114.554 0.081 0.000 2.788 520 T HA -0.186 4.164 4.350 0.000 0.000 0.268 520 T C 1.879 176.659 174.700 0.133 0.000 1.044 520 T CA 1.514 63.698 62.100 0.140 0.000 1.139 520 T CB -0.687 68.236 68.868 0.091 0.000 0.867 520 T HN 0.582 nan 8.240 nan 0.000 0.454 521 C N 1.378 120.723 119.300 0.076 0.000 2.432 521 C HA 0.052 4.512 4.460 0.000 0.000 0.277 521 C C 3.137 178.143 174.990 0.028 0.000 1.249 521 C CA 0.503 59.528 59.018 0.011 0.000 1.725 521 C CB -1.514 26.235 27.740 0.015 0.000 2.028 521 C HN 0.723 nan 8.230 nan 0.000 0.477 522 G N 0.171 109.005 108.800 0.057 0.000 2.421 522 G HA2 -0.281 3.680 3.960 0.000 0.000 0.216 522 G HA3 -0.281 3.680 3.960 0.000 0.000 0.216 522 G C 1.630 176.539 174.900 0.014 0.000 1.171 522 G CA 1.197 46.337 45.100 0.066 0.000 0.775 522 G HN 0.644 nan 8.290 nan 0.000 0.543 523 K N -0.856 119.511 120.400 -0.055 0.000 2.002 523 K HA -0.091 4.229 4.320 0.000 0.000 0.209 523 K C 2.212 178.603 176.600 -0.349 0.000 1.048 523 K CA 1.325 57.484 56.287 -0.214 0.000 0.930 523 K CB -0.268 32.068 32.500 -0.273 0.000 0.714 523 K HN 0.431 nan 8.250 nan 0.000 0.438 524 Y N 0.471 120.604 120.300 -0.279 0.000 2.266 524 Y HA 0.049 4.599 4.550 0.000 0.000 0.294 524 Y C 2.005 177.637 175.900 -0.447 0.000 1.127 524 Y CA 0.628 58.386 58.100 -0.571 0.000 1.140 524 Y CB -0.035 37.792 38.460 -1.056 0.000 1.071 524 Y HN -0.079 nan 8.280 nan 0.000 0.525 525 L N -1.624 119.487 121.223 -0.187 0.000 2.275 525 L HA -0.125 4.215 4.340 0.000 0.000 0.215 525 L C 0.597 177.251 176.870 -0.361 0.000 1.119 525 L CA 1.285 55.999 54.840 -0.210 0.000 0.790 525 L CB -0.317 41.456 42.059 -0.477 0.000 0.919 525 L HN 0.181 nan 8.230 nan 0.000 0.443 526 F N -1.546 118.360 119.950 -0.073 0.000 2.764 526 F HA 0.184 4.711 4.527 0.000 0.000 0.310 526 F C 1.565 177.065 175.800 -0.500 0.000 1.124 526 F CA -0.395 57.376 58.000 -0.383 0.000 1.252 526 F CB -0.358 38.414 39.000 -0.381 0.000 1.010 526 F HN -0.089 nan 8.300 nan 0.000 0.518 527 N N 0.979 119.614 118.700 -0.109 0.000 2.381 527 N HA -0.181 4.559 4.740 0.000 0.000 0.182 527 N C 2.014 177.507 175.510 -0.030 0.000 1.025 527 N CA 1.507 54.506 53.050 -0.085 0.000 0.888 527 N CB -0.171 38.291 38.487 -0.043 0.000 0.965 527 N HN 0.516 nan 8.380 nan 0.000 0.438 528 W N -0.275 121.074 121.300 0.082 0.000 2.392 528 W HA 0.055 4.715 4.660 0.000 0.000 0.279 528 W C 1.393 177.973 176.519 0.102 0.000 1.225 528 W CA 0.755 58.156 57.345 0.093 0.000 1.233 528 W CB -0.931 28.592 29.460 0.104 0.000 1.122 528 W HN 0.052 nan 8.180 nan 0.000 0.561 529 A N 1.617 124.056 122.820 -0.635 0.000 2.016 529 A HA 0.106 4.426 4.320 0.000 0.000 0.217 529 A C 1.275 178.732 177.584 -0.212 0.000 1.162 529 A CA 1.339 53.001 52.037 -0.624 0.000 0.662 529 A CB -0.978 17.442 19.000 -0.967 0.000 0.812 529 A HN 0.123 nan 8.150 nan 0.000 0.450 530 V N -2.956 116.860 119.914 -0.163 0.000 2.743 530 V HA 0.362 4.482 4.120 0.000 0.000 0.301 530 V C 0.809 176.882 176.094 -0.034 0.000 1.057 530 V CA -0.721 61.523 62.300 -0.093 0.000 1.006 530 V CB 1.265 33.025 31.823 -0.104 0.000 1.024 530 V HN 0.352 nan 8.190 nan 0.000 0.473 531 K N 0.992 121.377 120.400 -0.025 0.000 2.031 531 K HA 0.038 4.358 4.320 0.000 0.000 0.205 531 K C 0.589 177.177 176.600 -0.020 0.000 1.049 531 K CA 1.420 57.701 56.287 -0.010 0.000 0.939 531 K CB -0.153 32.343 32.500 -0.007 0.000 0.717 531 K HN 0.798 nan 8.250 nan 0.000 0.438 532 T N 3.269 117.805 114.554 -0.031 0.000 2.762 532 T HA 0.167 4.517 4.350 0.000 0.000 0.303 532 T C -0.170 174.504 174.700 -0.044 0.000 0.977 532 T CA -0.582 61.497 62.100 -0.034 0.000 0.961 532 T CB 0.917 69.765 68.868 -0.034 0.000 0.944 532 T HN -0.040 nan 8.240 nan 0.000 0.481 533 K N 2.630 123.006 120.400 -0.040 0.000 2.180 533 K HA 0.398 4.718 4.320 0.000 0.000 0.251 533 K C 0.208 176.771 176.600 -0.061 0.000 1.014 533 K CA -0.625 55.633 56.287 -0.048 0.000 0.913 533 K CB 0.767 33.250 32.500 -0.029 0.000 1.008 533 K HN 0.245 nan 8.250 nan 0.000 0.490 534 L N 1.059 122.230 121.223 -0.087 0.000 2.874 534 L HA 0.193 4.533 4.340 0.000 0.000 0.229 534 L C 1.936 178.750 176.870 -0.093 0.000 1.200 534 L CA 0.178 54.955 54.840 -0.105 0.000 0.976 534 L CB 0.055 42.019 42.059 -0.158 0.000 1.887 534 L HN 0.642 nan 8.230 nan 0.000 0.543 535 K N -0.359 119.977 120.400 -0.105 0.000 2.005 535 K HA 0.093 4.413 4.320 0.000 0.000 0.206 535 K C -0.436 176.126 176.600 -0.064 0.000 1.044 535 K CA 0.201 56.447 56.287 -0.067 0.000 0.942 535 K CB -0.255 32.217 32.500 -0.047 0.000 0.727 535 K HN 0.096 nan 8.250 nan 0.000 0.439 536 L N 2.521 123.652 121.223 -0.154 0.000 3.177 536 L HA -0.160 4.180 4.340 0.000 0.000 0.640 536 L C -0.584 176.373 176.870 0.145 0.000 1.018 536 L CA 1.349 56.126 54.840 -0.104 0.000 1.288 536 L CB -1.866 40.160 42.059 -0.055 0.000 1.594 536 L HN 0.776 nan 8.230 nan 0.000 0.796 537 T N 1.040 115.753 114.554 0.264 0.000 2.916 537 T HA 0.890 5.240 4.350 0.000 0.000 0.292 537 T C -2.659 172.168 174.700 0.212 0.000 1.064 537 T CA -2.331 59.890 62.100 0.202 0.000 1.011 537 T CB 2.232 71.173 68.868 0.122 0.000 1.152 537 T HN 0.147 nan 8.240 nan 0.000 0.510 538 P HA 0.230 nan 4.420 nan 0.000 0.264 538 P C -0.654 176.643 177.300 -0.005 0.000 1.183 538 P CA -0.070 63.056 63.100 0.043 0.000 0.763 538 P CB 0.119 31.839 31.700 0.034 0.000 0.807 539 I N 6.050 126.567 120.570 -0.088 0.000 2.342 539 I HA 0.150 4.320 4.170 0.000 0.000 0.291 539 I C -1.208 174.873 176.117 -0.061 0.000 1.010 539 I CA -1.862 59.369 61.300 -0.114 0.000 1.308 539 I CB 1.309 39.166 38.000 -0.238 0.000 1.400 539 I HN 0.328 nan 8.210 nan 0.000 0.488 540 P HA -0.143 nan 4.420 nan 0.000 0.218 540 P C 1.016 178.298 177.300 -0.030 0.000 1.149 540 P CA 0.790 63.877 63.100 -0.023 0.000 0.817 540 P CB 0.259 31.953 31.700 -0.010 0.000 0.785 541 A N -0.836 121.962 122.820 -0.036 0.000 2.276 541 A HA 0.380 4.700 4.320 0.000 0.000 0.212 541 A C 1.945 179.501 177.584 -0.048 0.000 1.230 541 A CA 0.785 52.801 52.037 -0.034 0.000 0.844 541 A CB -0.959 18.026 19.000 -0.025 0.000 0.860 541 A HN 0.176 nan 8.150 nan 0.000 0.486 542 A N 0.019 122.804 122.820 -0.058 0.000 2.081 542 A HA 0.104 4.424 4.320 0.000 0.000 0.214 542 A C 2.297 179.837 177.584 -0.073 0.000 1.158 542 A CA 1.383 53.378 52.037 -0.069 0.000 0.724 542 A CB -0.422 18.535 19.000 -0.070 0.000 0.826 542 A HN 0.788 nan 8.150 nan 0.000 0.463 543 S N 0.489 116.154 115.700 -0.058 0.000 2.425 543 S HA -0.190 4.280 4.470 0.000 0.000 0.225 543 S C 1.934 176.499 174.600 -0.060 0.000 1.024 543 S CA 0.871 59.037 58.200 -0.056 0.000 0.951 543 S CB -0.569 62.607 63.200 -0.040 0.000 0.796 543 S HN 0.780 nan 8.310 nan 0.000 0.498 544 Q N 0.759 120.527 119.800 -0.052 0.000 2.297 544 Q HA 0.190 4.530 4.340 0.000 0.000 0.204 544 Q C 0.429 176.394 176.000 -0.058 0.000 0.962 544 Q CA 0.299 56.075 55.803 -0.046 0.000 0.879 544 Q CB -0.633 28.086 28.738 -0.032 0.000 0.947 544 Q HN 0.467 nan 8.270 nan 0.000 0.462 545 L N 2.804 123.980 121.223 -0.079 0.000 2.410 545 L HA 0.103 4.443 4.340 0.000 0.000 0.273 545 L C 0.136 176.919 176.870 -0.146 0.000 1.144 545 L CA -0.300 54.479 54.840 -0.103 0.000 0.863 545 L CB 0.590 42.574 42.059 -0.124 0.000 1.140 545 L HN 0.144 nan 8.230 nan 0.000 0.463 546 D N 4.241 124.566 120.400 -0.124 0.000 2.374 546 D HA 0.113 4.754 4.640 0.000 0.000 0.240 546 D C 0.196 176.348 176.300 -0.248 0.000 1.229 546 D CA -0.215 53.704 54.000 -0.135 0.000 0.895 546 D CB 1.122 41.885 40.800 -0.062 0.000 1.046 546 D HN 0.320 nan 8.370 nan 0.000 0.498 547 L N 2.864 123.854 121.223 -0.387 0.000 2.769 547 L HA 0.058 4.398 4.340 0.000 0.000 0.240 547 L C 0.837 177.470 176.870 -0.395 0.000 1.163 547 L CA -0.004 54.374 54.840 -0.769 0.000 0.962 547 L CB 0.024 41.521 42.059 -0.937 0.000 1.258 547 L HN 0.247 nan 8.230 nan 0.000 0.513 548 S N -0.635 114.968 115.700 -0.162 0.000 2.481 548 S HA 0.565 5.035 4.470 0.000 0.000 0.276 548 S C 1.175 175.794 174.600 0.031 0.000 1.247 548 S CA 0.139 58.316 58.200 -0.038 0.000 1.053 548 S CB 0.985 64.167 63.200 -0.030 0.000 0.925 548 S HN 0.487 nan 8.310 nan 0.000 0.491 549 G N 2.775 111.626 108.800 0.086 0.000 2.284 549 G HA2 -0.205 3.755 3.960 0.000 0.000 0.201 549 G HA3 -0.205 3.755 3.960 0.000 0.000 0.201 549 G C 0.477 175.517 174.900 0.234 0.000 0.998 549 G CA -0.006 45.155 45.100 0.102 0.000 0.651 549 G HN 0.628 nan 8.290 nan 0.000 0.489 550 W N 0.606 121.777 121.300 -0.214 0.000 2.381 550 W HA 0.424 5.084 4.660 0.000 0.000 0.301 550 W C 1.108 177.182 176.519 -0.742 0.000 1.205 550 W CA 1.307 58.259 57.345 -0.654 0.000 1.285 550 W CB -0.347 28.430 29.460 -1.138 0.000 1.133 550 W HN 0.206 nan 8.180 nan 0.000 0.521 551 F N -0.883 119.250 119.950 0.304 0.000 2.523 551 F HA 0.322 4.849 4.527 0.000 0.000 0.322 551 F C 0.509 176.451 175.800 0.237 0.000 1.361 551 F CA -0.485 57.697 58.000 0.303 0.000 1.151 551 F CB -0.247 38.888 39.000 0.226 0.000 1.391 551 F HN -0.399 nan 8.300 nan 0.000 0.566 552 V N -0.060 120.064 119.914 0.350 0.000 2.911 552 V HA 0.615 4.735 4.120 0.000 0.000 0.237 552 V C 0.907 177.153 176.094 0.253 0.000 1.156 552 V CA 0.646 63.093 62.300 0.245 0.000 1.180 552 V CB 0.483 32.419 31.823 0.189 0.000 0.932 552 V HN 0.419 nan 8.190 nan 0.000 0.483 553 A N -0.650 122.289 122.820 0.199 0.000 2.593 553 A HA 0.784 5.104 4.320 0.000 0.000 0.290 553 A C -0.255 177.044 177.584 -0.475 0.000 1.126 553 A CA 0.076 52.089 52.037 -0.040 0.000 0.695 553 A CB 1.123 19.934 19.000 -0.314 0.000 1.290 553 A HN 0.401 nan 8.150 nan 0.000 0.414 554 G N -1.250 106.982 108.800 -0.947 0.000 2.377 554 G HA2 0.531 4.491 3.960 0.000 0.000 0.299 554 G HA3 0.531 4.491 3.960 0.000 0.000 0.299 554 G C -0.825 173.465 174.900 -1.015 0.000 1.150 554 G CA -0.045 44.151 45.100 -1.507 0.000 0.847 554 G HN 0.590 nan 8.290 nan 0.000 0.501 555 Y N 0.767 120.870 120.300 -0.327 0.000 2.738 555 Y HA 0.200 4.750 4.550 0.000 0.000 0.249 555 Y C 1.439 177.268 175.900 -0.119 0.000 1.157 555 Y CA -0.659 57.346 58.100 -0.158 0.000 1.189 555 Y CB 0.229 38.629 38.460 -0.100 0.000 1.262 555 Y HN 0.583 nan 8.280 nan 0.000 0.554 556 S N 0.094 115.771 115.700 -0.038 0.000 2.546 556 S HA 0.355 4.825 4.470 0.000 0.000 0.290 556 S C 1.508 176.129 174.600 0.036 0.000 1.290 556 S CA 0.539 58.745 58.200 0.009 0.000 1.069 556 S CB 0.858 64.068 63.200 0.016 0.000 0.846 556 S HN 0.976 nan 8.310 nan 0.000 0.495 557 G N 2.784 111.608 108.800 0.040 0.000 2.205 557 G HA2 -0.220 3.740 3.960 0.000 0.000 0.261 557 G HA3 -0.220 3.740 3.960 0.000 0.000 0.261 557 G C 0.818 175.754 174.900 0.059 0.000 0.980 557 G CA 0.214 45.346 45.100 0.053 0.000 0.632 557 G HN 1.545 nan 8.290 nan 0.000 0.533 558 G N -0.125 108.715 108.800 0.066 0.000 2.985 558 G HA2 0.378 4.338 3.960 0.000 0.000 0.209 558 G HA3 0.378 4.338 3.960 0.000 0.000 0.209 558 G C 0.490 175.421 174.900 0.052 0.000 1.165 558 G CA 1.179 46.335 45.100 0.094 0.000 0.776 558 G HN 1.263 nan 8.290 nan 0.000 0.541 559 D N -0.462 119.935 120.400 -0.004 0.000 2.705 559 D HA -0.161 4.480 4.640 0.000 0.000 0.240 559 D C -0.190 176.057 176.300 -0.089 0.000 1.137 559 D CA 0.339 54.309 54.000 -0.049 0.000 0.677 559 D CB -1.228 39.555 40.800 -0.028 0.000 1.049 559 D HN 0.114 nan 8.370 nan 0.000 0.427 560 I N 1.491 121.970 120.570 -0.152 0.000 2.404 560 I HA 0.359 4.530 4.170 0.000 0.000 0.293 560 I C -0.167 175.705 176.117 -0.408 0.000 0.992 560 I CA -0.779 60.329 61.300 -0.321 0.000 1.149 560 I CB 1.279 38.975 38.000 -0.505 0.000 1.315 560 I HN 0.115 nan 8.210 nan 0.000 0.446 561 Y N 5.877 125.839 120.300 -0.563 0.000 2.338 561 Y HA 0.442 4.992 4.550 0.000 0.000 0.333 561 Y C -0.800 174.763 175.900 -0.561 0.000 0.968 561 Y CA -0.609 57.167 58.100 -0.541 0.000 1.123 561 Y CB 1.166 39.437 38.460 -0.315 0.000 1.165 561 Y HN 0.539 nan 8.280 nan 0.000 0.452 562 H N 4.002 122.465 119.070 -1.012 0.000 2.638 562 H HA 0.338 4.894 4.556 0.000 0.000 0.303 562 H C 0.392 175.215 175.328 -0.841 0.000 1.034 562 H CA -0.601 54.976 56.048 -0.785 0.000 1.225 562 H CB 0.983 30.337 29.762 -0.680 0.000 1.394 562 H HN 0.855 nan 8.280 nan 0.000 0.477 563 S N 0.000 115.415 115.700 -0.474 0.000 2.498 563 S HA 0.000 4.470 4.470 0.000 0.000 0.327 563 S CA 0.000 58.021 58.200 -0.298 0.000 1.107 563 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 563 S HN 0.000 nan 8.310 nan 0.000 0.517