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 2c5v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.548 32.600 -0.087 0.000 1.302 2 E N 0.239 120.412 120.200 -0.045 0.000 2.472 2 E HA 0.095 4.444 4.350 -0.001 0.000 0.200 2 E C 1.032 177.553 176.600 -0.132 0.000 1.046 2 E CA 0.886 57.245 56.400 -0.069 0.000 0.871 2 E CB -0.356 29.308 29.700 -0.060 0.000 0.806 2 E HN 0.414 nan 8.360 nan 0.000 0.533 3 N N -0.364 118.182 118.700 -0.257 0.000 2.236 3 N HA 0.098 4.838 4.740 -0.001 0.000 0.196 3 N C -0.811 174.329 175.510 -0.617 0.000 1.114 3 N CA 0.134 52.905 53.050 -0.465 0.000 0.859 3 N CB 0.372 38.482 38.487 -0.629 0.000 0.982 3 N HN 0.073 nan 8.380 nan 0.000 0.493 4 F N 0.589 120.478 119.950 -0.102 0.000 2.450 4 F HA 0.403 4.930 4.527 -0.000 0.000 0.332 4 F C 0.606 176.343 175.800 -0.105 0.000 1.093 4 F CA -1.071 56.867 58.000 -0.103 0.000 1.003 4 F CB 1.395 40.317 39.000 -0.129 0.000 1.151 4 F HN -0.286 nan 8.300 nan 0.000 0.474 5 Q N 3.509 123.365 119.800 0.093 0.000 2.400 5 Q HA 0.270 4.610 4.340 -0.001 0.000 0.255 5 Q C -0.845 175.156 176.000 0.002 0.000 1.008 5 Q CA -0.526 55.286 55.803 0.014 0.000 0.841 5 Q CB 0.719 29.453 28.738 -0.008 0.000 1.220 5 Q HN 0.443 nan 8.270 nan 0.000 0.474 6 K N 2.449 122.817 120.400 -0.054 0.000 2.511 6 K HA -0.004 4.316 4.320 -0.001 0.000 0.280 6 K C 0.158 176.727 176.600 -0.053 0.000 1.008 6 K CA -0.052 56.172 56.287 -0.106 0.000 1.050 6 K CB 0.886 33.206 32.500 -0.300 0.000 0.889 6 K HN 0.458 nan 8.250 nan 0.000 0.484 7 V N 2.139 122.052 119.914 -0.002 0.000 2.599 7 V HA -0.058 4.062 4.120 -0.001 0.000 0.237 7 V C 0.201 176.331 176.094 0.060 0.000 1.081 7 V CA 1.081 63.386 62.300 0.008 0.000 1.107 7 V CB 0.050 31.858 31.823 -0.024 0.000 0.808 7 V HN 0.991 nan 8.190 nan 0.000 0.486 8 E N 0.082 120.368 120.200 0.144 0.000 2.380 8 E HA 0.429 4.779 4.350 -0.001 0.000 0.281 8 E C -1.138 175.631 176.600 0.281 0.000 0.999 8 E CA -1.007 55.508 56.400 0.191 0.000 0.800 8 E CB 1.525 31.283 29.700 0.096 0.000 1.228 8 E HN 0.205 nan 8.360 nan 0.000 0.436 9 K N 2.790 123.323 120.400 0.222 0.000 2.249 9 K HA 0.338 4.658 4.320 -0.001 0.000 0.280 9 K C 0.213 176.763 176.600 -0.085 0.000 1.033 9 K CA -0.276 55.937 56.287 -0.122 0.000 0.946 9 K CB 0.733 33.070 32.500 -0.272 0.000 1.005 9 K HN 0.748 nan 8.250 nan 0.000 0.469 10 I N 0.196 120.691 120.570 -0.125 0.000 3.491 10 I HA 0.536 4.706 4.170 -0.001 0.000 0.332 10 I C -0.089 175.985 176.117 -0.071 0.000 1.565 10 I CA -0.318 60.957 61.300 -0.042 0.000 1.050 10 I CB 0.231 38.253 38.000 0.036 0.000 1.348 10 I HN 0.810 nan 8.210 nan 0.000 0.506 11 G N 1.179 109.913 108.800 -0.110 0.000 2.348 11 G HA2 0.033 3.992 3.960 -0.001 0.000 0.606 11 G HA3 0.033 3.992 3.960 -0.001 0.000 0.606 11 G C -1.509 173.332 174.900 -0.098 0.000 1.466 11 G CA -0.835 44.213 45.100 -0.086 0.000 0.950 11 G HN 0.358 nan 8.290 nan 0.000 0.657 12 E N -1.028 119.129 120.200 -0.072 0.000 2.504 12 E HA 0.845 5.195 4.350 -0.001 0.000 0.253 12 E C 0.908 177.481 176.600 -0.045 0.000 1.151 12 E CA 0.698 57.065 56.400 -0.055 0.000 0.972 12 E CB 1.600 31.273 29.700 -0.046 0.000 1.247 12 E HN 1.398 nan 8.360 nan 0.000 0.519 13 G N -1.059 107.719 108.800 -0.037 0.000 2.393 13 G HA2 0.197 4.157 3.960 -0.001 0.000 0.264 13 G HA3 0.197 4.157 3.960 -0.001 0.000 0.264 13 G C -0.690 174.118 174.900 -0.152 0.000 1.221 13 G CA -0.228 44.827 45.100 -0.074 0.000 0.912 13 G HN 0.667 nan 8.290 nan 0.000 0.483 14 T N -0.741 113.632 114.554 -0.300 0.000 2.672 14 T HA 0.083 4.432 4.350 -0.001 0.000 0.367 14 T C 1.338 175.594 174.700 -0.740 0.000 1.064 14 T CA 1.596 63.247 62.100 -0.748 0.000 1.113 14 T CB -0.302 67.868 68.868 -1.164 0.000 1.036 14 T HN 1.795 nan 8.240 nan 0.000 0.538 15 Y N -0.127 120.173 120.300 -0.000 0.000 2.535 15 Y HA -0.289 4.261 4.550 -0.000 0.000 0.451 15 Y C 1.214 177.109 175.900 -0.008 0.000 0.978 15 Y CA 1.549 59.647 58.100 -0.002 0.000 2.913 15 Y CB -1.986 36.475 38.460 0.001 0.000 0.981 15 Y HN 1.186 nan 8.280 nan 0.000 0.625 16 G N -1.617 107.352 108.800 0.282 0.000 2.672 16 G HA2 0.594 4.553 3.960 -0.001 0.000 0.292 16 G HA3 0.594 4.553 3.960 -0.001 0.000 0.292 16 G C -0.898 174.065 174.900 0.104 0.000 1.375 16 G CA -0.473 44.707 45.100 0.132 0.000 0.890 16 G HN 1.212 nan 8.290 nan 0.000 0.476 17 V N -1.472 118.456 119.914 0.023 0.000 3.383 17 V HA -0.146 3.974 4.120 -0.001 0.000 0.276 17 V C 0.386 176.409 176.094 -0.119 0.000 1.512 17 V CA -0.206 62.045 62.300 -0.082 0.000 1.498 17 V CB -1.540 30.256 31.823 -0.045 0.000 0.827 17 V HN 0.631 nan 8.190 nan 0.000 0.372 18 V N 6.518 126.306 119.914 -0.210 0.000 2.394 18 V HA 0.514 4.633 4.120 -0.001 0.000 0.282 18 V C -0.210 175.680 176.094 -0.340 0.000 1.031 18 V CA -0.427 61.786 62.300 -0.145 0.000 0.881 18 V CB 1.237 33.016 31.823 -0.073 0.000 0.982 18 V HN 0.708 nan 8.190 nan 0.000 0.451 19 Y N 2.573 122.919 120.300 0.077 0.000 2.360 19 Y HA 0.476 5.026 4.550 -0.001 0.000 0.337 19 Y C 0.465 176.407 175.900 0.070 0.000 1.039 19 Y CA -1.018 57.120 58.100 0.062 0.000 1.109 19 Y CB 1.444 39.929 38.460 0.042 0.000 1.201 19 Y HN 0.543 nan 8.280 nan 0.000 0.458 20 K N 2.370 122.904 120.400 0.223 0.000 2.491 20 K HA 0.406 4.725 4.320 -0.001 0.000 0.279 20 K C -0.879 175.770 176.600 0.082 0.000 1.026 20 K CA 0.534 56.896 56.287 0.124 0.000 1.070 20 K CB -0.067 32.449 32.500 0.026 0.000 0.887 20 K HN 0.786 nan 8.250 nan 0.000 0.481 21 A N 4.244 127.065 122.820 0.002 0.000 2.612 21 A HA 0.642 4.961 4.320 -0.001 0.000 0.293 21 A C -1.521 176.074 177.584 0.019 0.000 1.075 21 A CA -1.088 50.950 52.037 0.002 0.000 0.680 21 A CB 1.183 20.173 19.000 -0.017 0.000 1.279 21 A HN 0.845 nan 8.150 nan 0.000 0.411 22 R N 1.266 121.816 120.500 0.083 0.000 2.686 22 R HA 0.581 4.921 4.340 -0.001 0.000 0.286 22 R C -1.122 175.290 176.300 0.186 0.000 0.969 22 R CA -0.816 55.342 56.100 0.097 0.000 0.898 22 R CB 1.496 31.797 30.300 0.003 0.000 1.183 22 R HN 0.540 nan 8.270 nan 0.000 0.456 23 N N 2.629 121.426 118.700 0.163 0.000 2.402 23 N HA 0.045 4.785 4.740 -0.001 0.000 0.252 23 N C 0.013 175.459 175.510 -0.108 0.000 1.118 23 N CA -0.041 52.987 53.050 -0.036 0.000 0.945 23 N CB 1.149 39.621 38.487 -0.026 0.000 1.147 23 N HN 0.664 nan 8.380 nan 0.000 0.495 24 K N 2.914 123.219 120.400 -0.159 0.000 2.442 24 K HA -0.036 4.284 4.320 -0.001 0.000 0.198 24 K C 1.082 177.622 176.600 -0.100 0.000 1.044 24 K CA 0.882 57.104 56.287 -0.108 0.000 0.948 24 K CB 0.338 32.772 32.500 -0.110 0.000 0.762 24 K HN 0.574 nan 8.250 nan 0.000 0.472 25 L N -0.478 120.669 121.223 -0.127 0.000 2.515 25 L HA 0.018 4.357 4.340 -0.001 0.000 0.223 25 L C 1.937 178.765 176.870 -0.070 0.000 1.079 25 L CA 0.780 55.561 54.840 -0.098 0.000 0.857 25 L CB 0.234 42.223 42.059 -0.117 0.000 1.050 25 L HN 0.182 nan 8.230 nan 0.000 0.476 26 T N -5.228 109.287 114.554 -0.065 0.000 3.058 26 T HA 0.262 4.612 4.350 -0.001 0.000 0.278 26 T C 1.431 176.120 174.700 -0.019 0.000 0.974 26 T CA 0.514 62.592 62.100 -0.037 0.000 0.893 26 T CB 0.985 69.834 68.868 -0.032 0.000 1.138 26 T HN 0.301 nan 8.240 nan 0.000 0.529 27 G N 1.814 110.601 108.800 -0.022 0.000 2.228 27 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.270 27 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.270 27 G C -0.062 174.842 174.900 0.006 0.000 0.976 27 G CA 0.641 45.735 45.100 -0.010 0.000 0.636 27 G HN 0.952 nan 8.290 nan 0.000 0.542 28 E N 0.315 120.531 120.200 0.027 0.000 2.384 28 E HA 0.411 4.760 4.350 -0.001 0.000 0.266 28 E C 0.100 176.737 176.600 0.062 0.000 1.012 28 E CA -0.445 55.985 56.400 0.051 0.000 0.901 28 E CB 0.710 30.453 29.700 0.071 0.000 0.967 28 E HN 0.157 nan 8.360 nan 0.000 0.435 29 V N 5.544 125.476 119.914 0.031 0.000 2.472 29 V HA 0.411 4.531 4.120 -0.001 0.000 0.290 29 V C 0.243 176.370 176.094 0.054 0.000 1.037 29 V CA -0.439 61.840 62.300 -0.036 0.000 0.908 29 V CB 1.171 32.867 31.823 -0.211 0.000 0.985 29 V HN 0.632 nan 8.190 nan 0.000 0.454 30 V N 1.392 121.340 119.914 0.056 0.000 3.156 30 V HA 1.043 5.163 4.120 -0.001 0.000 0.310 30 V C -0.386 175.820 176.094 0.187 0.000 1.234 30 V CA -0.957 61.422 62.300 0.133 0.000 1.065 30 V CB 2.095 33.929 31.823 0.019 0.000 1.088 30 V HN 1.133 nan 8.190 nan 0.000 0.451 31 A N 1.858 124.811 122.820 0.222 0.000 2.310 31 A HA 0.812 5.131 4.320 -0.001 0.000 0.304 31 A C -0.720 176.985 177.584 0.202 0.000 1.231 31 A CA -0.555 51.623 52.037 0.235 0.000 0.799 31 A CB 0.437 19.570 19.000 0.221 0.000 1.162 31 A HN 0.922 nan 8.150 nan 0.000 0.486 32 L N 2.525 123.834 121.223 0.144 0.000 2.265 32 L HA 0.415 4.755 4.340 -0.001 0.000 0.288 32 L C 0.399 177.408 176.870 0.231 0.000 1.058 32 L CA -0.413 54.509 54.840 0.137 0.000 0.809 32 L CB 1.387 43.497 42.059 0.085 0.000 1.179 32 L HN 0.790 nan 8.230 nan 0.000 0.429 33 K N 5.274 125.828 120.400 0.258 0.000 2.293 33 K HA 0.348 4.667 4.320 -0.001 0.000 0.267 33 K C -0.694 175.982 176.600 0.126 0.000 1.010 33 K CA -0.725 55.679 56.287 0.194 0.000 0.875 33 K CB 1.177 33.810 32.500 0.222 0.000 1.106 33 K HN 0.470 nan 8.250 nan 0.000 0.450 34 K N 6.872 127.341 120.400 0.115 0.000 2.339 34 K HA 0.318 4.637 4.320 -0.001 0.000 0.264 34 K C -1.124 175.411 176.600 -0.108 0.000 0.986 34 K CA -0.599 55.667 56.287 -0.035 0.000 0.866 34 K CB 0.796 33.386 32.500 0.151 0.000 1.103 34 K HN 0.621 nan 8.250 nan 0.000 0.441 35 I N 4.124 124.558 120.570 -0.226 0.000 2.412 35 I HA 0.282 4.452 4.170 -0.001 0.000 0.296 35 I C 1.223 177.269 176.117 -0.118 0.000 0.987 35 I CA -1.159 60.063 61.300 -0.130 0.000 1.180 35 I CB 1.755 39.619 38.000 -0.226 0.000 1.340 35 I HN 0.615 nan 8.210 nan 0.000 0.455 36 R N 3.756 124.240 120.500 -0.027 0.000 2.090 36 R HA 0.087 4.427 4.340 -0.001 0.000 0.228 36 R C 1.429 177.711 176.300 -0.029 0.000 1.110 36 R CA 0.616 56.702 56.100 -0.023 0.000 0.973 36 R CB -0.298 30.013 30.300 0.019 0.000 0.869 36 R HN 0.699 nan 8.270 nan 0.000 0.440 37 L N 1.718 122.933 121.223 -0.015 0.000 4.668 37 L HA -0.277 4.063 4.340 -0.001 0.000 0.439 37 L C 0.209 177.082 176.870 0.005 0.000 1.120 37 L CA 1.511 56.348 54.840 -0.005 0.000 0.961 37 L CB -1.473 40.575 42.059 -0.018 0.000 1.918 37 L HN 0.317 nan 8.230 nan 0.000 0.926 38 D N -1.442 118.962 120.400 0.007 0.000 2.389 38 D HA -0.090 4.550 4.640 -0.001 0.000 0.250 38 D C 1.053 177.362 176.300 0.015 0.000 1.136 38 D CA 0.902 54.909 54.000 0.012 0.000 0.945 38 D CB -0.543 40.265 40.800 0.014 0.000 0.890 38 D HN 0.326 nan 8.370 nan 0.000 0.525 39 T N 0.405 114.969 114.554 0.017 0.000 4.161 39 T HA -0.140 4.210 4.350 -0.001 0.000 0.261 39 T C 0.550 175.262 174.700 0.020 0.000 1.039 39 T CA 0.273 62.386 62.100 0.022 0.000 1.058 39 T CB -0.829 68.056 68.868 0.027 0.000 1.171 39 T HN 0.250 nan 8.240 nan 0.000 0.635 40 E N 3.180 123.390 120.200 0.017 0.000 1.954 40 E HA 0.058 4.408 4.350 -0.001 0.000 0.272 40 E C 0.081 176.690 176.600 0.015 0.000 1.170 40 E CA -0.173 56.236 56.400 0.014 0.000 1.101 40 E CB -1.489 28.218 29.700 0.012 0.000 1.076 40 E HN 0.506 nan 8.360 nan 0.000 0.449 41 T N 1.933 116.497 114.554 0.016 0.000 3.819 41 T HA 0.046 4.396 4.350 -0.001 0.000 0.153 41 T C -0.150 174.563 174.700 0.021 0.000 0.487 41 T CA -0.223 61.887 62.100 0.017 0.000 0.887 41 T CB -1.316 67.562 68.868 0.016 0.000 1.406 41 T HN 0.226 nan 8.240 nan 0.000 0.525 42 E N -1.028 119.185 120.200 0.021 0.000 4.237 42 E HA -0.146 4.204 4.350 -0.001 0.000 0.419 42 E C 1.180 177.799 176.600 0.030 0.000 0.533 42 E CA 2.301 58.716 56.400 0.024 0.000 1.471 42 E CB -1.872 27.844 29.700 0.025 0.000 1.941 42 E HN 2.308 nan 8.360 nan 0.000 0.338 43 G N 0.374 109.193 108.800 0.031 0.000 2.601 43 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.252 43 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.252 43 G C 0.157 175.083 174.900 0.043 0.000 1.294 43 G CA 0.259 45.381 45.100 0.037 0.000 0.912 43 G HN 0.730 nan 8.290 nan 0.000 0.574 44 V N 3.235 123.177 119.914 0.047 0.000 2.678 44 V HA 0.181 4.301 4.120 -0.001 0.000 0.304 44 V C -1.043 175.085 176.094 0.056 0.000 1.086 44 V CA 0.491 62.817 62.300 0.042 0.000 1.246 44 V CB 0.227 32.070 31.823 0.033 0.000 0.861 44 V HN 0.695 nan 8.190 nan 0.000 0.491 45 P HA 0.078 nan 4.420 nan 0.000 0.269 45 P C 0.966 178.330 177.300 0.106 0.000 1.215 45 P CA 0.115 63.278 63.100 0.105 0.000 0.780 45 P CB 0.576 32.383 31.700 0.179 0.000 0.898 46 S N 1.077 116.831 115.700 0.092 0.000 2.383 46 S HA -0.194 4.275 4.470 -0.001 0.000 0.229 46 S C 1.751 176.425 174.600 0.123 0.000 1.030 46 S CA 2.100 60.355 58.200 0.091 0.000 1.002 46 S CB -1.788 61.458 63.200 0.078 0.000 0.829 46 S HN 0.632 nan 8.310 nan 0.000 0.467 47 T N 0.256 114.901 114.554 0.151 0.000 2.708 47 T HA 0.100 4.449 4.350 -0.001 0.000 0.266 47 T C 2.073 176.961 174.700 0.313 0.000 1.037 47 T CA 1.379 63.592 62.100 0.189 0.000 1.146 47 T CB -1.182 67.737 68.868 0.084 0.000 0.865 47 T HN 0.622 nan 8.240 nan 0.000 0.435 48 A N 2.271 125.326 122.820 0.393 0.000 1.883 48 A HA 0.008 4.328 4.320 -0.001 0.000 0.217 48 A C 2.462 180.094 177.584 0.080 0.000 1.186 48 A CA 1.671 53.810 52.037 0.169 0.000 0.624 48 A CB -0.848 18.154 19.000 0.004 0.000 0.822 48 A HN 0.501 nan 8.150 nan 0.000 0.444 49 I N -0.406 120.211 120.570 0.078 0.000 2.091 49 I HA -0.274 3.895 4.170 -0.001 0.000 0.239 49 I C 2.643 178.796 176.117 0.060 0.000 1.061 49 I CA 2.005 63.334 61.300 0.049 0.000 1.317 49 I CB -1.461 36.573 38.000 0.057 0.000 1.031 49 I HN 0.343 nan 8.210 nan 0.000 0.401 50 R N 0.413 120.967 120.500 0.091 0.000 2.070 50 R HA -0.190 4.149 4.340 -0.001 0.000 0.233 50 R C 2.308 178.672 176.300 0.106 0.000 1.137 50 R CA 1.630 57.788 56.100 0.097 0.000 0.945 50 R CB -0.434 29.933 30.300 0.111 0.000 0.845 50 R HN 0.422 nan 8.270 nan 0.000 0.430 51 E N 0.542 120.831 120.200 0.150 0.000 2.153 51 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 51 E C 1.819 178.473 176.600 0.091 0.000 0.988 51 E CA 1.153 57.663 56.400 0.184 0.000 0.811 51 E CB 0.024 29.894 29.700 0.285 0.000 0.746 51 E HN 0.313 nan 8.360 nan 0.000 0.466 52 I N 0.655 121.251 120.570 0.043 0.000 2.193 52 I HA -0.248 3.921 4.170 -0.001 0.000 0.240 52 I C 2.733 178.830 176.117 -0.034 0.000 1.084 52 I CA 1.220 62.504 61.300 -0.028 0.000 1.365 52 I CB -0.341 37.621 38.000 -0.065 0.000 1.064 52 I HN 0.159 nan 8.210 nan 0.000 0.410 53 S N 1.353 117.047 115.700 -0.010 0.000 2.382 53 S HA -0.125 4.344 4.470 -0.001 0.000 0.228 53 S C 1.966 176.555 174.600 -0.019 0.000 1.027 53 S CA 1.024 59.217 58.200 -0.011 0.000 0.991 53 S CB -0.805 62.401 63.200 0.009 0.000 0.823 53 S HN 0.382 nan 8.310 nan 0.000 0.469 54 L N -0.042 121.173 121.223 -0.012 0.000 2.049 54 L HA 0.051 4.391 4.340 -0.001 0.000 0.203 54 L C 2.580 179.372 176.870 -0.129 0.000 1.074 54 L CA 0.481 55.301 54.840 -0.033 0.000 0.749 54 L CB -0.742 41.335 42.059 0.031 0.000 0.907 54 L HN 0.256 nan 8.230 nan 0.000 0.439 55 L N 0.502 121.606 121.223 -0.198 0.000 2.021 55 L HA -0.271 4.069 4.340 -0.001 0.000 0.215 55 L C 2.589 179.368 176.870 -0.152 0.000 1.074 55 L CA 1.718 56.402 54.840 -0.260 0.000 0.760 55 L CB -1.022 40.936 42.059 -0.168 0.000 0.889 55 L HN 0.211 nan 8.230 nan 0.000 0.433 56 K N -0.525 119.812 120.400 -0.104 0.000 2.077 56 K HA -0.260 4.060 4.320 -0.001 0.000 0.213 56 K C 1.918 178.482 176.600 -0.060 0.000 1.051 56 K CA 2.075 58.316 56.287 -0.077 0.000 0.929 56 K CB -0.221 32.246 32.500 -0.055 0.000 0.715 56 K HN 0.511 nan 8.250 nan 0.000 0.451 57 E N 0.260 120.426 120.200 -0.055 0.000 2.208 57 E HA -0.040 4.309 4.350 -0.001 0.000 0.193 57 E C 0.249 176.829 176.600 -0.033 0.000 0.988 57 E CA 0.306 56.688 56.400 -0.031 0.000 0.828 57 E CB 0.103 29.790 29.700 -0.022 0.000 0.763 57 E HN 0.218 nan 8.360 nan 0.000 0.478 58 L N 2.182 123.364 121.223 -0.068 0.000 2.261 58 L HA 0.251 4.591 4.340 -0.001 0.000 0.289 58 L C 0.016 176.842 176.870 -0.074 0.000 1.059 58 L CA -0.265 54.563 54.840 -0.021 0.000 0.816 58 L CB 0.528 42.524 42.059 -0.106 0.000 1.191 58 L HN -0.017 nan 8.230 nan 0.000 0.431 59 N N 3.581 122.236 118.700 -0.075 0.000 2.531 59 N HA 0.318 5.057 4.740 -0.001 0.000 0.268 59 N C -1.529 173.725 175.510 -0.427 0.000 1.023 59 N CA -0.520 52.422 53.050 -0.179 0.000 0.896 59 N CB 1.149 39.592 38.487 -0.074 0.000 1.233 59 N HN 0.741 nan 8.380 nan 0.000 0.512 60 H N 2.896 121.627 119.070 -0.564 0.000 3.112 60 H HA 0.285 4.840 4.556 -0.001 0.000 0.347 60 H C -2.140 172.979 175.328 -0.349 0.000 1.188 60 H CA -0.995 54.657 56.048 -0.658 0.000 1.240 60 H CB 1.945 30.999 29.762 -1.179 0.000 1.920 60 H HN 0.252 nan 8.280 nan 0.000 0.535 61 P HA -0.066 nan 4.420 nan 0.000 0.225 61 P C -0.261 176.992 177.300 -0.078 0.000 1.148 61 P CA 0.960 63.889 63.100 -0.285 0.000 0.779 61 P CB 0.234 31.706 31.700 -0.381 0.000 0.780 62 N N -0.399 118.414 118.700 0.188 0.000 2.380 62 N HA 0.240 4.979 4.740 -0.001 0.000 0.255 62 N C -0.199 175.356 175.510 0.076 0.000 1.158 62 N CA 0.019 53.136 53.050 0.112 0.000 0.878 62 N CB 0.136 38.670 38.487 0.079 0.000 1.138 62 N HN 0.177 nan 8.380 nan 0.000 0.509 63 I N 0.496 121.106 120.570 0.068 0.000 2.476 63 I HA 0.175 4.344 4.170 -0.001 0.000 0.281 63 I C -0.044 176.091 176.117 0.029 0.000 1.040 63 I CA -1.136 60.202 61.300 0.063 0.000 1.094 63 I CB 1.912 39.915 38.000 0.005 0.000 1.219 63 I HN -0.148 nan 8.210 nan 0.000 0.450 64 V N 7.361 127.314 119.914 0.065 0.000 2.832 64 V HA -0.117 4.003 4.120 -0.001 0.000 0.299 64 V C 0.448 176.593 176.094 0.085 0.000 1.201 64 V CA 0.737 63.074 62.300 0.061 0.000 1.325 64 V CB 0.328 32.187 31.823 0.059 0.000 0.871 64 V HN 0.665 nan 8.190 nan 0.000 0.509 65 K N 5.636 126.088 120.400 0.088 0.000 2.234 65 K HA 0.368 4.687 4.320 -0.001 0.000 0.282 65 K C -0.518 176.145 176.600 0.105 0.000 1.039 65 K CA -0.681 55.637 56.287 0.052 0.000 0.928 65 K CB 1.253 33.764 32.500 0.019 0.000 1.039 65 K HN 0.583 nan 8.250 nan 0.000 0.470 66 L N 5.226 126.438 121.223 -0.019 0.000 2.313 66 L HA 0.097 4.437 4.340 -0.001 0.000 0.282 66 L C 0.354 177.104 176.870 -0.200 0.000 1.092 66 L CA 0.528 55.213 54.840 -0.258 0.000 0.831 66 L CB 0.355 42.240 42.059 -0.291 0.000 1.159 66 L HN 0.733 nan 8.230 nan 0.000 0.442 67 L N 2.922 124.016 121.223 -0.215 0.000 2.298 67 L HA 0.306 4.646 4.340 -0.001 0.000 0.209 67 L C -0.032 176.777 176.870 -0.103 0.000 1.084 67 L CA 0.315 55.091 54.840 -0.107 0.000 0.816 67 L CB 0.026 42.058 42.059 -0.045 0.000 0.967 67 L HN 0.665 nan 8.230 nan 0.000 0.460 68 D N -1.991 118.312 120.400 -0.161 0.000 2.720 68 D HA 0.311 4.950 4.640 -0.001 0.000 0.239 68 D C -1.526 174.677 176.300 -0.163 0.000 1.218 68 D CA -0.205 53.732 54.000 -0.106 0.000 0.748 68 D CB 2.160 42.945 40.800 -0.025 0.000 1.387 68 D HN -0.329 nan 8.370 nan 0.000 0.438 69 V N 2.632 122.478 119.914 -0.114 0.000 2.604 69 V HA 0.594 4.713 4.120 -0.001 0.000 0.305 69 V C 0.004 176.078 176.094 -0.034 0.000 1.043 69 V CA -0.629 61.599 62.300 -0.119 0.000 0.888 69 V CB 1.776 33.509 31.823 -0.151 0.000 0.995 69 V HN 0.498 nan 8.190 nan 0.000 0.429 70 I N 4.034 124.615 120.570 0.019 0.000 2.382 70 I HA 0.400 4.570 4.170 -0.001 0.000 0.286 70 I C -0.853 175.359 176.117 0.158 0.000 1.002 70 I CA -0.526 60.848 61.300 0.123 0.000 1.135 70 I CB 1.277 39.386 38.000 0.181 0.000 1.288 70 I HN 0.595 nan 8.210 nan 0.000 0.448 71 H N 5.289 124.400 119.070 0.068 0.000 2.597 71 H HA 0.409 4.965 4.556 -0.001 0.000 0.303 71 H C -0.470 174.891 175.328 0.055 0.000 1.057 71 H CA -0.373 55.698 56.048 0.039 0.000 1.261 71 H CB 1.191 30.964 29.762 0.018 0.000 1.397 71 H HN 0.602 nan 8.280 nan 0.000 0.461 72 T N 0.473 115.177 114.554 0.250 0.000 2.940 72 T HA 0.242 4.592 4.350 -0.001 0.000 0.288 72 T C 1.296 176.037 174.700 0.069 0.000 1.033 72 T CA -0.915 61.262 62.100 0.129 0.000 1.033 72 T CB 1.980 70.930 68.868 0.136 0.000 1.079 72 T HN 0.554 nan 8.240 nan 0.000 0.496 73 E N 1.409 121.615 120.200 0.011 0.000 2.246 73 E HA -0.333 4.017 4.350 -0.001 0.000 0.232 73 E C 1.461 178.074 176.600 0.022 0.000 1.087 73 E CA 2.559 58.958 56.400 -0.002 0.000 0.964 73 E CB -0.177 29.526 29.700 0.005 0.000 0.827 73 E HN 0.856 nan 8.360 nan 0.000 0.476 74 N N -0.736 117.984 118.700 0.034 0.000 2.166 74 N HA 0.118 4.858 4.740 -0.001 0.000 0.213 74 N C -0.270 175.239 175.510 -0.000 0.000 1.222 74 N CA -0.005 53.058 53.050 0.021 0.000 0.900 74 N CB 1.039 39.539 38.487 0.022 0.000 1.055 74 N HN -0.083 nan 8.380 nan 0.000 0.515 75 K N 0.796 121.189 120.400 -0.012 0.000 2.532 75 K HA 0.483 4.803 4.320 -0.001 0.000 0.265 75 K C -1.818 174.683 176.600 -0.165 0.000 0.948 75 K CA -0.498 55.704 56.287 -0.142 0.000 0.842 75 K CB 3.152 35.491 32.500 -0.268 0.000 1.392 75 K HN -0.057 nan 8.250 nan 0.000 0.436 76 L N 2.724 123.768 121.223 -0.297 0.000 2.372 76 L HA 0.506 4.846 4.340 -0.001 0.000 0.274 76 L C -1.673 174.988 176.870 -0.349 0.000 0.988 76 L CA -0.637 54.050 54.840 -0.256 0.000 0.833 76 L CB 0.675 42.600 42.059 -0.222 0.000 1.236 76 L HN 0.639 nan 8.230 nan 0.000 0.410 77 Y N 5.386 125.637 120.300 -0.082 0.000 2.335 77 Y HA 0.448 4.998 4.550 -0.000 0.000 0.339 77 Y C -0.156 175.651 175.900 -0.154 0.000 0.987 77 Y CA -0.619 57.427 58.100 -0.090 0.000 1.140 77 Y CB 1.471 39.894 38.460 -0.061 0.000 1.173 77 Y HN 0.359 nan 8.280 nan 0.000 0.486 78 L N 4.789 126.005 121.223 -0.010 0.000 2.295 78 L HA 0.519 4.859 4.340 -0.001 0.000 0.285 78 L C -0.715 176.025 176.870 -0.216 0.000 1.035 78 L CA -1.057 53.664 54.840 -0.198 0.000 0.806 78 L CB 1.298 43.235 42.059 -0.203 0.000 1.214 78 L HN 0.325 nan 8.230 nan 0.000 0.426 79 V N 4.209 123.886 119.914 -0.396 0.000 2.313 79 V HA 0.396 4.515 4.120 -0.001 0.000 0.278 79 V C -0.342 175.548 176.094 -0.339 0.000 1.017 79 V CA -0.240 61.889 62.300 -0.286 0.000 0.823 79 V CB 0.960 32.633 31.823 -0.249 0.000 1.010 79 V HN 0.389 nan 8.190 nan 0.000 0.443 80 F N 2.452 122.377 119.950 -0.041 0.000 2.507 80 F HA 0.478 5.005 4.527 -0.001 0.000 0.327 80 F C 0.809 176.617 175.800 0.013 0.000 1.068 80 F CA -1.106 56.885 58.000 -0.015 0.000 0.965 80 F CB 1.199 40.193 39.000 -0.009 0.000 1.192 80 F HN 0.593 nan 8.300 nan 0.000 0.476 81 E N 1.438 121.768 120.200 0.216 0.000 2.413 81 E HA 0.019 4.369 4.350 -0.001 0.000 0.263 81 E C -1.046 175.656 176.600 0.171 0.000 1.015 81 E CA -0.344 56.151 56.400 0.158 0.000 0.916 81 E CB 0.602 30.363 29.700 0.100 0.000 0.947 81 E HN 0.528 nan 8.360 nan 0.000 0.440 82 F N 3.823 123.799 119.950 0.043 0.000 2.438 82 F HA 0.350 4.877 4.527 -0.001 0.000 0.356 82 F C -1.273 174.526 175.800 -0.001 0.000 1.099 82 F CA -0.457 57.548 58.000 0.009 0.000 1.185 82 F CB 0.400 39.392 39.000 -0.013 0.000 1.115 82 F HN 0.393 nan 8.300 nan 0.000 0.526 83 L N 5.483 126.121 121.223 -0.975 0.000 2.303 83 L HA 0.376 4.716 4.340 -0.001 0.000 0.256 83 L C 0.356 176.581 176.870 -1.076 0.000 1.034 83 L CA -0.630 53.770 54.840 -0.734 0.000 0.832 83 L CB 1.464 43.331 42.059 -0.320 0.000 1.403 83 L HN 0.600 nan 8.230 nan 0.000 0.419 84 H N -0.837 117.902 119.070 -0.551 0.000 2.306 84 H HA 0.145 4.701 4.556 -0.001 0.000 0.307 84 H C -0.022 175.187 175.328 -0.197 0.000 1.061 84 H CA 1.565 57.429 56.048 -0.307 0.000 1.359 84 H CB 0.483 30.185 29.762 -0.098 0.000 1.407 84 H HN 0.625 nan 8.280 nan 0.000 0.517 85 Q N -0.584 119.186 119.800 -0.051 0.000 2.983 85 Q HA 0.328 4.668 4.340 -0.001 0.000 0.366 85 Q C -1.462 174.486 176.000 -0.086 0.000 0.772 85 Q CA -0.961 54.811 55.803 -0.052 0.000 0.857 85 Q CB 1.624 30.383 28.738 0.035 0.000 1.286 85 Q HN 0.218 nan 8.270 nan 0.000 0.489 86 D N -0.838 119.537 120.400 -0.043 0.000 2.732 86 D HA 0.214 4.853 4.640 -0.001 0.000 0.229 86 D C 0.166 176.464 176.300 -0.002 0.000 1.152 86 D CA -0.848 53.115 54.000 -0.062 0.000 0.854 86 D CB 1.269 42.031 40.800 -0.064 0.000 1.590 86 D HN 0.584 nan 8.370 nan 0.000 0.468 87 L N 0.553 121.759 121.223 -0.029 0.000 2.081 87 L HA -0.207 4.133 4.340 -0.001 0.000 0.212 87 L C 2.016 178.955 176.870 0.115 0.000 1.080 87 L CA 1.716 56.590 54.840 0.057 0.000 0.754 87 L CB -0.237 41.814 42.059 -0.014 0.000 0.893 87 L HN 0.547 nan 8.230 nan 0.000 0.433 88 K N 0.806 121.238 120.400 0.054 0.000 2.020 88 K HA -0.273 4.047 4.320 -0.001 0.000 0.212 88 K C 1.978 178.619 176.600 0.069 0.000 1.050 88 K CA 1.967 58.290 56.287 0.059 0.000 0.929 88 K CB -0.205 32.314 32.500 0.032 0.000 0.714 88 K HN 0.029 nan 8.250 nan 0.000 0.443 89 K N -0.417 120.026 120.400 0.071 0.000 2.009 89 K HA -0.071 4.248 4.320 -0.001 0.000 0.210 89 K C 1.953 178.623 176.600 0.116 0.000 1.049 89 K CA 1.565 57.898 56.287 0.078 0.000 0.929 89 K CB -0.726 31.821 32.500 0.078 0.000 0.714 89 K HN 0.188 nan 8.250 nan 0.000 0.440 90 F N 1.034 120.996 119.950 0.020 0.000 2.147 90 F HA -0.270 4.257 4.527 -0.001 0.000 0.301 90 F C 1.824 177.649 175.800 0.043 0.000 1.084 90 F CA 1.665 59.688 58.000 0.039 0.000 1.268 90 F CB -0.251 38.793 39.000 0.073 0.000 1.009 90 F HN 0.023 nan 8.300 nan 0.000 0.486 91 M N -0.456 119.116 119.600 -0.047 0.000 2.064 91 M HA -0.196 4.284 4.480 -0.001 0.000 0.260 91 M C 1.917 178.147 176.300 -0.117 0.000 1.073 91 M CA 1.831 57.060 55.300 -0.118 0.000 1.124 91 M CB -0.731 31.875 32.600 0.009 0.000 1.326 91 M HN -0.070 nan 8.290 nan 0.000 0.410 92 D N 0.866 121.239 120.400 -0.045 0.000 2.157 92 D HA -0.209 4.431 4.640 -0.001 0.000 0.191 92 D C 1.818 178.078 176.300 -0.067 0.000 1.004 92 D CA 2.043 56.021 54.000 -0.036 0.000 0.854 92 D CB -0.305 40.493 40.800 -0.003 0.000 0.936 92 D HN 0.429 nan 8.370 nan 0.000 0.446 93 A N -0.281 122.484 122.820 -0.091 0.000 2.072 93 A HA 0.044 4.364 4.320 -0.001 0.000 0.216 93 A C 2.188 179.672 177.584 -0.167 0.000 1.156 93 A CA 0.800 52.779 52.037 -0.095 0.000 0.701 93 A CB 0.154 19.123 19.000 -0.052 0.000 0.816 93 A HN 0.114 nan 8.150 nan 0.000 0.458 94 S N -0.257 115.271 115.700 -0.287 0.000 2.556 94 S HA 0.463 4.932 4.470 -0.001 0.000 0.216 94 S C 1.062 175.547 174.600 -0.193 0.000 0.970 94 S CA 0.179 58.179 58.200 -0.333 0.000 0.912 94 S CB -0.164 62.637 63.200 -0.664 0.000 0.790 94 S HN 0.733 nan 8.310 nan 0.000 0.504 95 A N 1.429 124.164 122.820 -0.141 0.000 2.536 95 A HA 0.431 4.750 4.320 -0.001 0.000 0.234 95 A C 1.091 178.633 177.584 -0.070 0.000 1.076 95 A CA 0.579 52.563 52.037 -0.089 0.000 0.769 95 A CB -0.215 18.747 19.000 -0.063 0.000 1.020 95 A HN 1.013 nan 8.150 nan 0.000 0.508 96 L N -0.456 120.734 121.223 -0.054 0.000 3.599 96 L HA -0.282 4.057 4.340 -0.001 0.000 0.138 96 L C 1.531 178.377 176.870 -0.041 0.000 4.317 96 L CA 4.286 59.101 54.840 -0.042 0.000 0.780 96 L CB -1.890 40.148 42.059 -0.035 0.000 3.482 96 L HN 1.503 nan 8.230 nan 0.000 0.910 97 T N -0.697 113.830 114.554 -0.044 0.000 3.014 97 T HA 0.521 4.871 4.350 -0.001 0.000 0.263 97 T C 1.650 176.324 174.700 -0.043 0.000 1.078 97 T CA 1.451 63.531 62.100 -0.034 0.000 1.135 97 T CB -0.839 68.017 68.868 -0.021 0.000 0.895 97 T HN 2.508 nan 8.240 nan 0.000 0.480 98 G N 1.011 109.771 108.800 -0.067 0.000 2.731 98 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.686 98 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.686 98 G C -0.589 174.271 174.900 -0.067 0.000 1.395 98 G CA -0.484 44.575 45.100 -0.069 0.000 0.870 98 G HN 0.681 nan 8.290 nan 0.000 0.591 99 I N 3.139 123.673 120.570 -0.060 0.000 2.379 99 I HA 0.211 4.380 4.170 -0.001 0.000 0.290 99 I C -1.504 174.625 176.117 0.021 0.000 1.063 99 I CA -1.715 59.576 61.300 -0.015 0.000 1.351 99 I CB 1.111 39.139 38.000 0.047 0.000 1.410 99 I HN 0.246 nan 8.210 nan 0.000 0.505 100 P HA -0.072 nan 4.420 nan 0.000 0.264 100 P C 0.978 178.286 177.300 0.013 0.000 1.179 100 P CA -0.228 62.879 63.100 0.012 0.000 0.763 100 P CB 0.556 32.261 31.700 0.007 0.000 0.806 101 L N 4.988 126.224 121.223 0.021 0.000 2.010 101 L HA -0.183 4.157 4.340 -0.001 0.000 0.219 101 L C -0.570 176.307 176.870 0.011 0.000 1.077 101 L CA 2.912 57.779 54.840 0.045 0.000 0.773 101 L CB -2.779 39.305 42.059 0.041 0.000 0.892 101 L HN 0.428 nan 8.230 nan 0.000 0.436 102 P HA -0.124 nan 4.420 nan 0.000 0.225 102 P C 1.770 179.017 177.300 -0.088 0.000 1.148 102 P CA 0.818 63.878 63.100 -0.068 0.000 0.779 102 P CB 0.109 31.769 31.700 -0.067 0.000 0.780 103 L N -1.130 120.027 121.223 -0.110 0.000 2.145 103 L HA 0.059 4.399 4.340 -0.001 0.000 0.201 103 L C 2.032 178.713 176.870 -0.315 0.000 1.075 103 L CA 1.264 55.942 54.840 -0.270 0.000 0.773 103 L CB -0.983 40.920 42.059 -0.261 0.000 0.936 103 L HN -0.193 nan 8.230 nan 0.000 0.451 104 I N 0.372 120.884 120.570 -0.096 0.000 2.181 104 I HA -0.403 3.767 4.170 -0.001 0.000 0.247 104 I C 2.468 178.647 176.117 0.102 0.000 1.081 104 I CA 2.186 63.525 61.300 0.065 0.000 1.340 104 I CB -0.718 37.382 38.000 0.166 0.000 1.036 104 I HN 0.421 nan 8.210 nan 0.000 0.417 105 K N 0.507 120.956 120.400 0.082 0.000 2.167 105 K HA -0.111 4.209 4.320 -0.001 0.000 0.203 105 K C 2.294 179.034 176.600 0.233 0.000 1.052 105 K CA 1.417 57.796 56.287 0.153 0.000 0.956 105 K CB 0.027 32.486 32.500 -0.069 0.000 0.735 105 K HN 0.035 nan 8.250 nan 0.000 0.451 106 S N -0.552 115.212 115.700 0.107 0.000 2.414 106 S HA -0.035 4.435 4.470 -0.001 0.000 0.227 106 S C 1.594 176.373 174.600 0.299 0.000 1.022 106 S CA 0.330 58.635 58.200 0.174 0.000 0.958 106 S CB -0.251 62.988 63.200 0.065 0.000 0.797 106 S HN 0.350 nan 8.310 nan 0.000 0.493 107 Y N 1.335 121.687 120.300 0.088 0.000 2.114 107 Y HA -0.046 4.504 4.550 -0.001 0.000 0.284 107 Y C 2.307 178.227 175.900 0.033 0.000 1.143 107 Y CA 0.438 58.564 58.100 0.044 0.000 1.135 107 Y CB -1.311 37.176 38.460 0.045 0.000 0.980 107 Y HN 0.244 nan 8.280 nan 0.000 0.499 108 L N -0.399 120.954 121.223 0.217 0.000 2.013 108 L HA -0.259 4.081 4.340 -0.001 0.000 0.212 108 L C 2.285 179.240 176.870 0.142 0.000 1.073 108 L CA 1.635 56.544 54.840 0.114 0.000 0.753 108 L CB -1.574 40.471 42.059 -0.024 0.000 0.890 108 L HN 0.166 nan 8.230 nan 0.000 0.432 109 F N 0.424 120.351 119.950 -0.039 0.000 2.065 109 F HA -0.287 4.240 4.527 -0.001 0.000 0.298 109 F C 2.613 178.251 175.800 -0.268 0.000 1.112 109 F CA 2.194 59.891 58.000 -0.505 0.000 1.212 109 F CB -0.594 38.137 39.000 -0.449 0.000 0.975 109 F HN 0.267 nan 8.300 nan 0.000 0.476 110 Q N -0.018 119.732 119.800 -0.084 0.000 2.084 110 Q HA -0.201 4.139 4.340 -0.001 0.000 0.202 110 Q C 2.375 178.286 176.000 -0.148 0.000 0.978 110 Q CA 2.013 57.730 55.803 -0.143 0.000 0.844 110 Q CB -0.328 28.418 28.738 0.013 0.000 0.898 110 Q HN 0.477 nan 8.270 nan 0.000 0.426 111 L N 0.109 121.268 121.223 -0.106 0.000 1.994 111 L HA -0.242 4.098 4.340 -0.001 0.000 0.208 111 L C 2.353 179.126 176.870 -0.161 0.000 1.071 111 L CA 1.050 55.813 54.840 -0.129 0.000 0.745 111 L CB -0.600 41.395 42.059 -0.107 0.000 0.892 111 L HN 0.242 nan 8.230 nan 0.000 0.431 112 L N -0.565 120.563 121.223 -0.159 0.000 2.081 112 L HA -0.292 4.048 4.340 -0.001 0.000 0.212 112 L C 2.740 179.485 176.870 -0.208 0.000 1.080 112 L CA 1.456 56.200 54.840 -0.159 0.000 0.754 112 L CB -0.559 41.432 42.059 -0.113 0.000 0.893 112 L HN 0.318 nan 8.230 nan 0.000 0.433 113 Q N -0.671 118.956 119.800 -0.288 0.000 2.061 113 Q HA -0.179 4.161 4.340 -0.001 0.000 0.204 113 Q C 2.334 178.172 176.000 -0.270 0.000 0.984 113 Q CA 1.663 57.323 55.803 -0.239 0.000 0.846 113 Q CB -0.481 28.124 28.738 -0.221 0.000 0.902 113 Q HN 0.632 nan 8.270 nan 0.000 0.421 114 G N 0.589 109.220 108.800 -0.282 0.000 2.404 114 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.214 114 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.214 114 G C 1.369 176.162 174.900 -0.180 0.000 1.189 114 G CA 0.244 45.135 45.100 -0.348 0.000 0.789 114 G HN 0.192 nan 8.290 nan 0.000 0.533 115 L N 0.677 121.787 121.223 -0.188 0.000 2.034 115 L HA -0.287 4.053 4.340 -0.001 0.000 0.217 115 L C 3.320 180.009 176.870 -0.303 0.000 1.077 115 L CA 1.964 56.628 54.840 -0.293 0.000 0.769 115 L CB -0.497 41.346 42.059 -0.361 0.000 0.890 115 L HN 0.370 nan 8.230 nan 0.000 0.435 116 A N -0.917 121.799 122.820 -0.173 0.000 1.873 116 A HA -0.270 4.050 4.320 -0.001 0.000 0.215 116 A C 2.089 179.714 177.584 0.068 0.000 1.186 116 A CA 1.400 53.408 52.037 -0.048 0.000 0.616 116 A CB -0.886 18.100 19.000 -0.023 0.000 0.823 116 A HN 0.400 nan 8.150 nan 0.000 0.442 117 F N 0.310 120.193 119.950 -0.111 0.000 2.120 117 F HA -0.291 4.235 4.527 -0.001 0.000 0.300 117 F C 2.577 178.464 175.800 0.145 0.000 1.095 117 F CA 1.697 59.693 58.000 -0.006 0.000 1.249 117 F CB -0.499 38.333 39.000 -0.281 0.000 0.995 117 F HN 0.323 nan 8.300 nan 0.000 0.480 118 C N -0.228 119.237 119.300 0.275 0.000 2.418 118 C HA -0.239 4.221 4.460 -0.001 0.000 0.280 118 C C 2.731 177.965 174.990 0.405 0.000 1.223 118 C CA 1.635 60.852 59.018 0.332 0.000 1.736 118 C CB -1.531 26.429 27.740 0.367 0.000 2.056 118 C HN 0.516 nan 8.230 nan 0.000 0.459 119 H N 0.353 119.565 119.070 0.237 0.000 2.422 119 H HA -0.127 4.429 4.556 -0.001 0.000 0.298 119 H C 2.134 177.592 175.328 0.217 0.000 1.098 119 H CA 1.458 57.693 56.048 0.311 0.000 1.315 119 H CB -0.111 29.796 29.762 0.240 0.000 1.382 119 H HN 0.582 nan 8.280 nan 0.000 0.523 120 S N -0.121 115.708 115.700 0.216 0.000 2.671 120 S HA -0.020 4.449 4.470 -0.001 0.000 0.220 120 S C 0.291 174.738 174.600 -0.256 0.000 0.951 120 S CA 0.044 58.232 58.200 -0.019 0.000 0.932 120 S CB -0.196 62.952 63.200 -0.088 0.000 0.777 120 S HN 0.445 nan 8.310 nan 0.000 0.508 121 H N 1.399 120.378 119.070 -0.153 0.000 2.549 121 H HA 0.335 4.891 4.556 -0.001 0.000 0.253 121 H C 0.028 175.202 175.328 -0.258 0.000 1.170 121 H CA -0.615 55.311 56.048 -0.204 0.000 0.943 121 H CB 0.265 29.909 29.762 -0.196 0.000 1.849 121 H HN 0.379 nan 8.280 nan 0.000 0.603 122 R N -1.055 119.204 120.500 -0.403 0.000 3.184 122 R HA -0.154 4.186 4.340 -0.001 0.000 0.242 122 R C -1.476 174.539 176.300 -0.476 0.000 0.907 122 R CA 0.310 55.687 56.100 -1.206 0.000 0.618 122 R CB -3.224 26.414 30.300 -1.103 0.000 1.016 122 R HN 0.134 nan 8.270 nan 0.000 0.469 123 V N 1.117 121.089 119.914 0.095 0.000 2.495 123 V HA 0.488 4.607 4.120 -0.001 0.000 0.298 123 V C 0.287 176.728 176.094 0.580 0.000 1.031 123 V CA -0.980 61.526 62.300 0.343 0.000 0.871 123 V CB 2.021 34.032 31.823 0.314 0.000 0.988 123 V HN 0.399 nan 8.190 nan 0.000 0.432 124 L N 4.183 125.673 121.223 0.446 0.000 2.313 124 L HA 0.449 4.789 4.340 -0.001 0.000 0.283 124 L C 1.039 177.973 176.870 0.108 0.000 1.013 124 L CA -0.377 54.590 54.840 0.212 0.000 0.816 124 L CB 1.530 43.616 42.059 0.045 0.000 1.236 124 L HN 0.836 nan 8.230 nan 0.000 0.419 125 H N 5.295 124.386 119.070 0.034 0.000 2.276 125 H HA 0.027 4.582 4.556 -0.001 0.000 0.307 125 H C 0.704 175.913 175.328 -0.198 0.000 1.061 125 H CA 1.765 57.727 56.048 -0.145 0.000 1.336 125 H CB 0.686 30.318 29.762 -0.217 0.000 1.396 125 H HN 0.659 nan 8.280 nan 0.000 0.503 126 R N -0.899 119.561 120.500 -0.066 0.000 3.198 126 R HA -0.155 4.185 4.340 -0.001 0.000 0.451 126 R C -0.547 175.704 176.300 -0.081 0.000 0.521 126 R CA 1.217 57.195 56.100 -0.203 0.000 1.453 126 R CB -1.453 28.580 30.300 -0.445 0.000 2.060 126 R HN 0.377 nan 8.270 nan 0.000 0.347 127 D N 0.781 121.237 120.400 0.093 0.000 2.997 127 D HA 0.263 4.902 4.640 -0.001 0.000 0.362 127 D C -0.595 175.772 176.300 0.112 0.000 1.298 127 D CA -0.162 53.876 54.000 0.063 0.000 0.756 127 D CB 0.255 41.024 40.800 -0.051 0.000 1.216 127 D HN 0.107 nan 8.370 nan 0.000 0.496 128 L N 1.996 123.221 121.223 0.003 0.000 2.410 128 L HA 0.329 4.668 4.340 -0.001 0.000 0.273 128 L C 0.453 177.130 176.870 -0.322 0.000 1.144 128 L CA 0.260 54.939 54.840 -0.268 0.000 0.863 128 L CB 0.291 42.173 42.059 -0.295 0.000 1.140 128 L HN 0.163 nan 8.230 nan 0.000 0.463 129 K N 2.242 122.410 120.400 -0.386 0.000 2.622 129 K HA 0.331 4.650 4.320 -0.001 0.000 0.273 129 K C -2.844 173.555 176.600 -0.337 0.000 0.957 129 K CA -1.454 54.480 56.287 -0.588 0.000 0.861 129 K CB 1.406 33.612 32.500 -0.489 0.000 1.405 129 K HN -0.090 nan 8.250 nan 0.000 0.406 130 P HA -0.303 nan 4.420 nan 0.000 0.218 130 P C 0.832 178.071 177.300 -0.103 0.000 1.154 130 P CA 1.612 64.636 63.100 -0.127 0.000 0.872 130 P CB 0.025 31.712 31.700 -0.021 0.000 0.790 131 Q N -1.392 118.354 119.800 -0.090 0.000 2.291 131 Q HA -0.092 4.247 4.340 -0.001 0.000 0.206 131 Q C 0.884 176.825 176.000 -0.098 0.000 0.976 131 Q CA 1.054 56.813 55.803 -0.073 0.000 0.875 131 Q CB -0.956 27.746 28.738 -0.059 0.000 0.927 131 Q HN 0.370 nan 8.270 nan 0.000 0.450 132 N N 0.310 118.936 118.700 -0.124 0.000 2.235 132 N HA 0.237 4.977 4.740 -0.001 0.000 0.209 132 N C -0.482 174.932 175.510 -0.160 0.000 1.122 132 N CA 0.146 53.121 53.050 -0.125 0.000 0.845 132 N CB 0.713 39.134 38.487 -0.109 0.000 1.004 132 N HN 0.195 nan 8.380 nan 0.000 0.499 133 L N 1.286 122.409 121.223 -0.167 0.000 2.325 133 L HA 0.488 4.827 4.340 -0.001 0.000 0.281 133 L C -0.602 176.161 176.870 -0.179 0.000 1.004 133 L CA -0.415 54.312 54.840 -0.188 0.000 0.823 133 L CB 2.013 43.950 42.059 -0.204 0.000 1.236 133 L HN -0.235 nan 8.230 nan 0.000 0.415 134 L N 5.434 126.544 121.223 -0.189 0.000 2.333 134 L HA 0.607 4.946 4.340 -0.001 0.000 0.280 134 L C -0.148 176.588 176.870 -0.223 0.000 1.004 134 L CA -0.620 54.108 54.840 -0.187 0.000 0.820 134 L CB 2.088 44.042 42.059 -0.174 0.000 1.247 134 L HN 0.581 nan 8.230 nan 0.000 0.416 135 I N 0.494 120.929 120.570 -0.224 0.000 2.750 135 I HA 0.640 4.809 4.170 -0.001 0.000 0.308 135 I C -0.643 175.384 176.117 -0.150 0.000 1.016 135 I CA -0.693 60.459 61.300 -0.246 0.000 1.098 135 I CB 2.028 39.838 38.000 -0.317 0.000 1.279 135 I HN 0.588 nan 8.210 nan 0.000 0.454 136 N N 0.575 119.201 118.700 -0.124 0.000 2.701 136 N HA 0.360 5.099 4.740 -0.001 0.000 0.290 136 N C 0.454 175.868 175.510 -0.160 0.000 1.338 136 N CA -0.030 52.976 53.050 -0.074 0.000 0.799 136 N CB 1.220 39.698 38.487 -0.014 0.000 1.491 136 N HN 0.764 nan 8.380 nan 0.000 0.540 137 T N -2.290 112.108 114.554 -0.260 0.000 2.896 137 T HA -0.002 4.348 4.350 -0.001 0.000 0.263 137 T C 0.859 175.491 174.700 -0.113 0.000 1.050 137 T CA 1.147 63.103 62.100 -0.240 0.000 1.140 137 T CB -0.637 68.041 68.868 -0.317 0.000 0.877 137 T HN 0.555 nan 8.240 nan 0.000 0.457 138 E N 1.501 121.657 120.200 -0.073 0.000 2.394 138 E HA 0.141 4.491 4.350 -0.001 0.000 0.202 138 E C 1.530 178.117 176.600 -0.022 0.000 1.029 138 E CA 0.946 57.325 56.400 -0.035 0.000 0.855 138 E CB -0.811 28.879 29.700 -0.017 0.000 0.770 138 E HN 0.792 nan 8.360 nan 0.000 0.527 139 G N -0.636 108.149 108.800 -0.025 0.000 2.130 139 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.216 139 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.216 139 G C 0.217 175.185 174.900 0.113 0.000 0.999 139 G CA -0.138 44.981 45.100 0.031 0.000 0.686 139 G HN 0.538 nan 8.290 nan 0.000 0.515 140 A N -0.664 122.176 122.820 0.034 0.000 2.304 140 A HA 0.874 5.194 4.320 -0.001 0.000 0.271 140 A C 0.186 177.714 177.584 -0.094 0.000 1.091 140 A CA 0.109 52.152 52.037 0.009 0.000 0.812 140 A CB 1.028 20.012 19.000 -0.027 0.000 1.056 140 A HN 1.329 nan 8.150 nan 0.000 0.489 141 I N -0.310 120.170 120.570 -0.151 0.000 2.934 141 I HA 0.574 4.744 4.170 -0.001 0.000 0.306 141 I C -0.941 175.067 176.117 -0.181 0.000 1.110 141 I CA -0.670 60.444 61.300 -0.310 0.000 1.019 141 I CB 1.979 39.635 38.000 -0.573 0.000 1.227 141 I HN 0.705 nan 8.210 nan 0.000 0.434 142 K N 6.577 126.870 120.400 -0.177 0.000 2.527 142 K HA 0.468 4.788 4.320 -0.001 0.000 0.260 142 K C -1.576 174.973 176.600 -0.086 0.000 0.937 142 K CA -0.863 55.367 56.287 -0.097 0.000 0.826 142 K CB 2.295 34.758 32.500 -0.063 0.000 1.359 142 K HN 0.447 nan 8.250 nan 0.000 0.434 143 L N 1.953 123.163 121.223 -0.020 0.000 2.426 143 L HA 0.453 4.792 4.340 -0.001 0.000 0.271 143 L C 0.271 177.261 176.870 0.201 0.000 1.169 143 L CA 0.141 54.989 54.840 0.012 0.000 0.836 143 L CB 0.696 42.808 42.059 0.088 0.000 1.112 143 L HN 0.875 nan 8.230 nan 0.000 0.465 144 A N 2.064 124.954 122.820 0.117 0.000 2.588 144 A HA 0.459 4.778 4.320 -0.001 0.000 0.290 144 A C -0.745 176.927 177.584 0.147 0.000 1.136 144 A CA -0.479 51.659 52.037 0.168 0.000 0.681 144 A CB 1.252 20.234 19.000 -0.031 0.000 1.282 144 A HN 0.743 nan 8.150 nan 0.000 0.421 145 D N -1.104 119.362 120.400 0.111 0.000 3.508 145 D HA -0.147 4.493 4.640 -0.001 0.000 0.232 145 D C -0.692 175.666 176.300 0.097 0.000 1.131 145 D CA 0.740 54.792 54.000 0.086 0.000 1.040 145 D CB -0.716 40.080 40.800 -0.006 0.000 0.879 145 D HN 0.468 nan 8.370 nan 0.000 0.407 146 F N 0.172 120.130 119.950 0.014 0.000 2.645 146 F HA 0.277 4.803 4.527 -0.001 0.000 0.300 146 F C 2.266 178.023 175.800 -0.072 0.000 1.115 146 F CA 0.317 58.264 58.000 -0.087 0.000 1.355 146 F CB 0.531 39.535 39.000 0.008 0.000 1.026 146 F HN 0.355 nan 8.300 nan 0.000 0.536 147 G N -0.140 108.717 108.800 0.094 0.000 2.470 147 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.220 147 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.220 147 G C 1.390 176.297 174.900 0.012 0.000 1.121 147 G CA 0.669 45.827 45.100 0.096 0.000 0.766 147 G HN 0.420 nan 8.290 nan 0.000 0.553 148 L N 0.139 121.306 121.223 -0.094 0.000 2.766 148 L HA 0.433 4.773 4.340 -0.001 0.000 0.242 148 L C 1.616 178.394 176.870 -0.153 0.000 1.136 148 L CA -0.462 54.306 54.840 -0.120 0.000 0.933 148 L CB 0.289 42.224 42.059 -0.206 0.000 1.241 148 L HN 0.169 nan 8.230 nan 0.000 0.522 149 A N 0.881 123.614 122.820 -0.146 0.000 2.409 149 A HA 0.545 4.865 4.320 -0.001 0.000 0.246 149 A C 0.170 177.773 177.584 0.031 0.000 1.099 149 A CA 0.250 52.230 52.037 -0.095 0.000 0.789 149 A CB 0.327 19.367 19.000 0.066 0.000 1.053 149 A HN 0.230 nan 8.150 nan 0.000 0.503 150 R N -1.141 119.411 120.500 0.086 0.000 2.680 150 R HA 0.568 4.907 4.340 -0.001 0.000 0.269 150 R C -0.949 175.473 176.300 0.203 0.000 1.026 150 R CA -0.249 55.930 56.100 0.130 0.000 0.889 150 R CB 1.862 32.233 30.300 0.118 0.000 1.241 150 R HN 0.957 nan 8.270 nan 0.000 0.463 151 A N 2.085 125.005 122.820 0.167 0.000 2.301 151 A HA 0.549 4.869 4.320 -0.001 0.000 0.298 151 A C -0.034 177.664 177.584 0.190 0.000 1.185 151 A CA -0.453 51.657 52.037 0.121 0.000 0.830 151 A CB -0.219 18.810 19.000 0.048 0.000 1.112 151 A HN 0.633 nan 8.150 nan 0.000 0.508 152 F N 1.266 121.241 119.950 0.042 0.000 2.928 152 F HA 0.476 5.003 4.527 -0.001 0.000 0.337 152 F C 1.115 176.922 175.800 0.012 0.000 1.259 152 F CA -0.514 57.504 58.000 0.030 0.000 1.267 152 F CB -0.182 38.830 39.000 0.020 0.000 0.986 152 F HN 0.483 nan 8.300 nan 0.000 0.507 153 G N 0.497 109.266 108.800 -0.052 0.000 2.501 153 G HA2 0.034 3.993 3.960 -0.001 0.000 0.220 153 G HA3 0.034 3.993 3.960 -0.001 0.000 0.220 153 G C 0.266 175.185 174.900 0.032 0.000 1.114 153 G CA 0.922 45.999 45.100 -0.039 0.000 0.757 153 G HN 0.327 nan 8.290 nan 0.000 0.559 154 V N 0.709 120.671 119.914 0.080 0.000 2.760 154 V HA 0.351 4.471 4.120 -0.001 0.000 0.309 154 V C -2.214 173.933 176.094 0.089 0.000 1.077 154 V CA -1.707 60.632 62.300 0.065 0.000 0.910 154 V CB 2.590 34.449 31.823 0.060 0.000 1.008 154 V HN -0.069 nan 8.190 nan 0.000 0.424 155 P HA -0.015 nan 4.420 nan 0.000 0.264 155 P C -0.588 176.790 177.300 0.129 0.000 1.173 155 P CA 0.216 63.254 63.100 -0.103 0.000 0.761 155 P CB 0.281 31.562 31.700 -0.699 0.000 0.794 156 V N 5.449 125.516 119.914 0.255 0.000 2.353 156 V HA 0.149 4.269 4.120 -0.001 0.000 0.264 156 V C 1.068 177.459 176.094 0.496 0.000 1.049 156 V CA -0.301 62.215 62.300 0.360 0.000 0.896 156 V CB -0.108 31.913 31.823 0.331 0.000 1.025 156 V HN 0.474 nan 8.190 nan 0.000 0.475 157 R N 2.937 123.687 120.500 0.417 0.000 2.585 157 R HA 0.168 4.507 4.340 -0.001 0.000 0.275 157 R C 0.577 176.980 176.300 0.171 0.000 1.018 157 R CA 0.070 56.276 56.100 0.176 0.000 1.072 157 R CB 0.227 30.577 30.300 0.083 0.000 0.953 157 R HN 0.790 nan 8.270 nan 0.000 0.419 158 T N 0.384 114.919 114.554 -0.031 0.000 2.869 158 T HA 0.107 4.457 4.350 -0.001 0.000 0.295 158 T C -0.095 174.685 174.700 0.135 0.000 0.987 158 T CA -0.690 61.381 62.100 -0.048 0.000 1.109 158 T CB 0.386 69.076 68.868 -0.296 0.000 0.932 158 T HN 0.248 nan 8.240 nan 0.000 0.518 159 Y N 3.032 123.367 120.300 0.058 0.000 2.834 159 Y HA 0.015 4.565 4.550 -0.001 0.000 0.355 159 Y C 2.263 178.138 175.900 -0.041 0.000 1.287 159 Y CA -0.136 57.991 58.100 0.046 0.000 1.647 159 Y CB -0.918 37.615 38.460 0.121 0.000 1.221 159 Y HN 0.904 nan 8.280 nan 0.000 0.519 160 T N 0.138 114.672 114.554 -0.033 0.000 2.788 160 T HA -0.154 4.196 4.350 -0.001 0.000 0.268 160 T C 0.340 174.896 174.700 -0.241 0.000 1.044 160 T CA 1.245 63.236 62.100 -0.183 0.000 1.139 160 T CB -0.146 68.544 68.868 -0.297 0.000 0.867 160 T HN 0.475 nan 8.240 nan 0.000 0.454 161 H N 1.555 120.663 119.070 0.064 0.000 2.718 161 H HA 0.598 5.154 4.556 0.000 0.000 0.295 161 H C -0.739 174.679 175.328 0.150 0.000 1.051 161 H CA -1.004 55.087 56.048 0.072 0.000 1.260 161 H CB 0.913 30.698 29.762 0.038 0.000 1.403 161 H HN 0.273 nan 8.280 nan 0.000 0.488 162 E N 2.355 122.703 120.200 0.246 0.000 2.259 162 E HA 0.099 4.448 4.350 -0.001 0.000 0.281 162 E C 0.031 176.722 176.600 0.152 0.000 1.037 162 E CA -0.150 56.381 56.400 0.218 0.000 0.854 162 E CB 1.086 30.867 29.700 0.135 0.000 1.051 162 E HN 0.315 nan 8.360 nan 0.000 0.409 163 V N 5.743 125.741 119.914 0.141 0.000 3.271 163 V HA 0.083 4.203 4.120 -0.001 0.000 0.327 163 V C 0.666 176.768 176.094 0.013 0.000 1.389 163 V CA 0.190 62.533 62.300 0.072 0.000 1.156 163 V CB 0.234 32.108 31.823 0.085 0.000 1.103 163 V HN 0.620 nan 8.190 nan 0.000 0.453 164 V N -0.051 119.862 119.914 -0.002 0.000 2.320 164 V HA 0.177 4.297 4.120 -0.001 0.000 0.219 164 V C 0.966 177.049 176.094 -0.017 0.000 1.055 164 V CA 1.722 64.000 62.300 -0.036 0.000 1.054 164 V CB -0.116 31.675 31.823 -0.053 0.000 0.671 164 V HN 0.531 nan 8.190 nan 0.000 0.474 165 T N -1.599 112.967 114.554 0.019 0.000 3.012 165 T HA 0.379 4.729 4.350 -0.001 0.000 0.330 165 T C -0.283 174.454 174.700 0.062 0.000 1.321 165 T CA -0.561 61.555 62.100 0.027 0.000 1.067 165 T CB 1.345 70.293 68.868 0.133 0.000 1.235 165 T HN 0.021 nan 8.240 nan 0.000 0.479 166 L N 2.385 123.616 121.223 0.013 0.000 2.145 166 L HA 0.240 4.580 4.340 -0.001 0.000 0.201 166 L C 1.999 179.013 176.870 0.240 0.000 1.075 166 L CA 1.482 56.394 54.840 0.119 0.000 0.773 166 L CB -0.912 41.242 42.059 0.158 0.000 0.936 166 L HN 0.766 nan 8.230 nan 0.000 0.451 167 W N -0.173 121.057 121.300 -0.116 0.000 2.374 167 W HA -0.165 4.495 4.660 -0.001 0.000 0.288 167 W C 1.738 178.081 176.519 -0.294 0.000 1.218 167 W CA 0.362 57.521 57.345 -0.310 0.000 1.245 167 W CB -1.047 28.019 29.460 -0.657 0.000 1.126 167 W HN 0.180 nan 8.180 nan 0.000 0.545 168 Y N -0.433 120.114 120.300 0.412 0.000 2.683 168 Y HA 0.296 4.845 4.550 -0.001 0.000 0.297 168 Y C 0.992 177.128 175.900 0.393 0.000 1.147 168 Y CA -0.518 57.820 58.100 0.397 0.000 1.274 168 Y CB -0.580 38.039 38.460 0.265 0.000 1.143 168 Y HN -0.300 nan 8.280 nan 0.000 0.527 169 R N 1.108 121.817 120.500 0.348 0.000 2.540 169 R HA 0.776 5.116 4.340 -0.001 0.000 0.287 169 R C -0.401 175.747 176.300 -0.253 0.000 0.980 169 R CA -0.681 55.487 56.100 0.113 0.000 0.966 169 R CB 0.917 31.261 30.300 0.072 0.000 1.106 169 R HN 0.226 nan 8.270 nan 0.000 0.480 170 A N 5.029 127.619 122.820 -0.383 0.000 2.327 170 A HA 0.359 4.678 4.320 -0.001 0.000 0.283 170 A C -1.847 175.347 177.584 -0.650 0.000 1.127 170 A CA -1.693 49.783 52.037 -0.935 0.000 0.810 170 A CB 0.499 19.232 19.000 -0.445 0.000 1.066 170 A HN 0.671 nan 8.150 nan 0.000 0.492 171 P HA -0.279 nan 4.420 nan 0.000 0.218 171 P C 1.279 178.612 177.300 0.055 0.000 1.154 171 P CA 2.023 64.979 63.100 -0.239 0.000 0.872 171 P CB 0.065 31.777 31.700 0.020 0.000 0.790 172 E N -0.270 119.991 120.200 0.102 0.000 2.268 172 E HA -0.124 4.225 4.350 -0.001 0.000 0.195 172 E C 1.958 178.622 176.600 0.107 0.000 0.995 172 E CA 1.009 57.620 56.400 0.352 0.000 0.836 172 E CB -0.951 28.962 29.700 0.356 0.000 0.763 172 E HN 0.275 nan 8.360 nan 0.000 0.491 173 I N 1.200 121.763 120.570 -0.012 0.000 2.333 173 I HA -0.190 3.979 4.170 -0.001 0.000 0.246 173 I C 2.561 178.654 176.117 -0.040 0.000 1.106 173 I CA 0.567 61.827 61.300 -0.066 0.000 1.411 173 I CB -0.184 37.778 38.000 -0.064 0.000 1.082 173 I HN 0.011 nan 8.210 nan 0.000 0.420 174 L N 0.337 121.535 121.223 -0.041 0.000 2.197 174 L HA -0.233 4.106 4.340 -0.001 0.000 0.215 174 L C 1.993 178.867 176.870 0.007 0.000 1.095 174 L CA 1.214 56.032 54.840 -0.036 0.000 0.764 174 L CB -0.462 41.544 42.059 -0.089 0.000 0.897 174 L HN 0.337 nan 8.230 nan 0.000 0.436 175 L N -0.790 120.460 121.223 0.044 0.000 2.640 175 L HA 0.244 4.584 4.340 -0.001 0.000 0.230 175 L C 1.078 177.964 176.870 0.027 0.000 1.123 175 L CA 0.501 55.385 54.840 0.074 0.000 0.900 175 L CB -0.149 41.960 42.059 0.084 0.000 1.146 175 L HN 0.450 nan 8.230 nan 0.000 0.484 176 G N 1.639 110.435 108.800 -0.007 0.000 2.303 176 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.260 176 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.260 176 G C 0.314 175.176 174.900 -0.064 0.000 1.106 176 G CA 0.064 45.138 45.100 -0.043 0.000 0.900 176 G HN 0.441 nan 8.290 nan 0.000 0.495 177 C N -1.435 117.830 119.300 -0.059 0.000 2.411 177 C HA 0.835 5.295 4.460 -0.001 0.000 0.358 177 C C 1.886 176.785 174.990 -0.153 0.000 1.349 177 C CA 0.040 59.015 59.018 -0.072 0.000 2.326 177 C CB 1.568 29.307 27.740 -0.002 0.000 2.166 177 C HN 0.646 nan 8.230 nan 0.000 0.609 178 K N -1.335 118.939 120.400 -0.210 0.000 2.334 178 K HA 0.189 4.508 4.320 -0.001 0.000 0.195 178 K C -0.543 175.710 176.600 -0.577 0.000 1.045 178 K CA 0.481 56.505 56.287 -0.438 0.000 1.004 178 K CB 0.116 32.254 32.500 -0.604 0.000 0.837 178 K HN 0.748 nan 8.250 nan 0.000 0.510 179 Y N -0.733 119.509 120.300 -0.096 0.000 2.536 179 Y HA 0.311 4.861 4.550 -0.000 0.000 0.347 179 Y C -0.312 175.487 175.900 -0.167 0.000 1.000 179 Y CA -1.365 56.689 58.100 -0.076 0.000 1.051 179 Y CB 0.924 39.380 38.460 -0.006 0.000 1.259 179 Y HN -0.151 nan 8.280 nan 0.000 0.468 180 Y N 0.525 120.927 120.300 0.171 0.000 2.282 180 Y HA 0.516 5.066 4.550 -0.001 0.000 0.335 180 Y C 0.562 176.447 175.900 -0.025 0.000 1.335 180 Y CA 0.241 58.370 58.100 0.048 0.000 1.529 180 Y CB 1.155 39.615 38.460 -0.001 0.000 1.429 180 Y HN 0.574 nan 8.280 nan 0.000 0.563 181 S N -2.777 112.984 115.700 0.101 0.000 2.588 181 S HA 0.162 4.632 4.470 -0.001 0.000 0.269 181 S C 0.276 174.750 174.600 -0.210 0.000 1.157 181 S CA -0.361 57.769 58.200 -0.116 0.000 0.824 181 S CB 0.855 64.033 63.200 -0.037 0.000 1.126 181 S HN 0.716 nan 8.310 nan 0.000 0.464 182 T N -1.093 113.214 114.554 -0.411 0.000 2.869 182 T HA -0.125 4.225 4.350 -0.001 0.000 0.270 182 T C 1.856 176.531 174.700 -0.043 0.000 1.082 182 T CA 1.440 63.250 62.100 -0.483 0.000 1.123 182 T CB -0.898 67.641 68.868 -0.549 0.000 0.856 182 T HN 1.152 nan 8.240 nan 0.000 0.499 183 A N 1.436 124.262 122.820 0.011 0.000 2.121 183 A HA 0.162 4.481 4.320 -0.001 0.000 0.218 183 A C 2.608 180.300 177.584 0.179 0.000 1.154 183 A CA 1.269 53.373 52.037 0.112 0.000 0.679 183 A CB -0.809 18.239 19.000 0.082 0.000 0.795 183 A HN 0.758 nan 8.150 nan 0.000 0.458 184 V N -3.070 116.937 119.914 0.156 0.000 2.788 184 V HA -0.062 4.057 4.120 -0.001 0.000 0.251 184 V C 1.548 177.792 176.094 0.249 0.000 1.068 184 V CA 1.866 64.288 62.300 0.204 0.000 1.090 184 V CB -0.534 31.414 31.823 0.208 0.000 0.710 184 V HN 0.307 nan 8.190 nan 0.000 0.467 185 D N 0.666 121.199 120.400 0.221 0.000 2.194 185 D HA 0.012 4.652 4.640 -0.001 0.000 0.204 185 D C 2.242 178.661 176.300 0.199 0.000 0.964 185 D CA 1.134 55.265 54.000 0.218 0.000 0.846 185 D CB 0.046 41.042 40.800 0.327 0.000 0.962 185 D HN 0.373 nan 8.370 nan 0.000 0.490 186 I N 0.564 121.274 120.570 0.234 0.000 2.179 186 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 186 I C 2.427 178.660 176.117 0.193 0.000 1.088 186 I CA 0.835 62.245 61.300 0.183 0.000 1.357 186 I CB -0.941 37.175 38.000 0.193 0.000 1.051 186 I HN 0.273 nan 8.210 nan 0.000 0.409 187 W N 2.446 123.807 121.300 0.101 0.000 2.302 187 W HA -0.289 4.370 4.660 -0.000 0.000 0.320 187 W C 2.654 179.260 176.519 0.144 0.000 1.241 187 W CA 2.420 59.834 57.345 0.115 0.000 1.264 187 W CB -0.442 29.085 29.460 0.112 0.000 1.154 187 W HN 0.169 nan 8.180 nan 0.000 0.483 188 S N 0.898 116.838 115.700 0.401 0.000 2.399 188 S HA -0.212 4.257 4.470 -0.001 0.000 0.231 188 S C 1.668 176.346 174.600 0.130 0.000 1.022 188 S CA 1.359 59.763 58.200 0.340 0.000 0.983 188 S CB -0.790 62.543 63.200 0.222 0.000 0.803 188 S HN 0.218 nan 8.310 nan 0.000 0.480 189 L N 2.301 123.566 121.223 0.069 0.000 2.095 189 L HA 0.247 4.587 4.340 -0.001 0.000 0.204 189 L C 2.390 179.287 176.870 0.043 0.000 1.080 189 L CA 1.637 56.487 54.840 0.018 0.000 0.759 189 L CB -1.508 40.554 42.059 0.005 0.000 0.914 189 L HN 0.304 nan 8.230 nan 0.000 0.439 190 G N -0.969 107.833 108.800 0.004 0.000 2.505 190 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.220 190 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.220 190 G C 1.639 176.467 174.900 -0.119 0.000 1.145 190 G CA 1.252 46.327 45.100 -0.043 0.000 0.761 190 G HN 0.523 nan 8.290 nan 0.000 0.571 191 C N 0.265 119.471 119.300 -0.156 0.000 2.440 191 C HA 0.103 4.563 4.460 -0.001 0.000 0.278 191 C C 2.816 177.843 174.990 0.063 0.000 1.295 191 C CA 0.365 59.330 59.018 -0.089 0.000 1.738 191 C CB -0.854 26.978 27.740 0.153 0.000 1.987 191 C HN 0.477 nan 8.230 nan 0.000 0.492 192 I N -0.111 120.531 120.570 0.120 0.000 2.546 192 I HA -0.132 4.038 4.170 -0.001 0.000 0.255 192 I C 2.426 178.633 176.117 0.149 0.000 1.163 192 I CA 1.142 62.507 61.300 0.108 0.000 1.457 192 I CB -0.586 37.413 38.000 -0.001 0.000 1.092 192 I HN 0.261 nan 8.210 nan 0.000 0.434 193 F N 2.599 122.510 119.950 -0.065 0.000 2.113 193 F HA -0.141 4.385 4.527 -0.001 0.000 0.297 193 F C 2.486 178.211 175.800 -0.125 0.000 1.103 193 F CA 1.425 59.379 58.000 -0.077 0.000 1.248 193 F CB -0.789 38.137 39.000 -0.123 0.000 0.999 193 F HN 0.005 nan 8.300 nan 0.000 0.475 194 A N -0.321 122.365 122.820 -0.223 0.000 2.015 194 A HA -0.173 4.147 4.320 -0.001 0.000 0.219 194 A C 2.215 179.660 177.584 -0.233 0.000 1.163 194 A CA 1.518 53.303 52.037 -0.420 0.000 0.646 194 A CB -0.850 17.827 19.000 -0.539 0.000 0.806 194 A HN 0.547 nan 8.150 nan 0.000 0.448 195 E N -0.551 119.587 120.200 -0.103 0.000 2.015 195 E HA -0.149 4.201 4.350 -0.001 0.000 0.191 195 E C 2.023 178.620 176.600 -0.005 0.000 0.991 195 E CA 1.250 57.622 56.400 -0.046 0.000 0.802 195 E CB -0.226 29.510 29.700 0.059 0.000 0.759 195 E HN 0.582 nan 8.360 nan 0.000 0.447 196 M N -0.058 119.584 119.600 0.070 0.000 2.108 196 M HA -0.240 4.239 4.480 -0.001 0.000 0.257 196 M C 2.182 178.512 176.300 0.050 0.000 1.071 196 M CA 1.332 56.692 55.300 0.101 0.000 1.093 196 M CB -0.097 32.621 32.600 0.197 0.000 1.345 196 M HN 0.120 nan 8.290 nan 0.000 0.403 197 V N -0.450 119.471 119.914 0.012 0.000 2.283 197 V HA -0.204 3.916 4.120 -0.001 0.000 0.243 197 V C 2.410 178.455 176.094 -0.082 0.000 1.039 197 V CA 2.253 64.531 62.300 -0.037 0.000 1.016 197 V CB -0.933 30.806 31.823 -0.139 0.000 0.650 197 V HN 0.633 nan 8.190 nan 0.000 0.449 198 T N -2.742 111.735 114.554 -0.129 0.000 3.148 198 T HA 0.017 4.367 4.350 -0.001 0.000 0.253 198 T C 1.109 175.748 174.700 -0.101 0.000 1.134 198 T CA 0.236 62.256 62.100 -0.133 0.000 1.051 198 T CB -0.279 68.479 68.868 -0.183 0.000 0.959 198 T HN 0.488 nan 8.240 nan 0.000 0.525 199 R N 0.242 120.697 120.500 -0.076 0.000 3.953 199 R HA -0.181 4.159 4.340 -0.001 0.000 0.340 199 R C 0.175 176.434 176.300 -0.067 0.000 1.195 199 R CA 1.322 57.385 56.100 -0.061 0.000 0.929 199 R CB -1.722 28.541 30.300 -0.062 0.000 1.402 199 R HN 0.850 nan 8.270 nan 0.000 0.540 200 R N -1.420 119.023 120.500 -0.094 0.000 2.716 200 R HA 0.713 5.053 4.340 -0.001 0.000 0.271 200 R C -1.278 174.927 176.300 -0.159 0.000 1.028 200 R CA -0.318 55.717 56.100 -0.108 0.000 0.883 200 R CB 1.118 31.338 30.300 -0.133 0.000 1.250 200 R HN 0.039 nan 8.270 nan 0.000 0.465 201 A N 1.779 124.482 122.820 -0.195 0.000 2.386 201 A HA 0.275 4.595 4.320 -0.001 0.000 0.248 201 A C 0.560 177.891 177.584 -0.421 0.000 1.082 201 A CA -0.703 51.172 52.037 -0.269 0.000 0.789 201 A CB 0.419 19.176 19.000 -0.405 0.000 1.025 201 A HN 0.798 nan 8.150 nan 0.000 0.490 202 L N 0.024 120.945 121.223 -0.504 0.000 2.202 202 L HA 0.246 4.586 4.340 -0.001 0.000 0.205 202 L C -0.348 176.009 176.870 -0.854 0.000 1.083 202 L CA 0.886 55.253 54.840 -0.789 0.000 0.790 202 L CB 0.048 41.434 42.059 -1.123 0.000 0.942 202 L HN 0.708 nan 8.230 nan 0.000 0.452 203 F N 0.677 120.423 119.950 -0.340 0.000 2.622 203 F HA 0.334 4.860 4.527 -0.001 0.000 0.338 203 F C -2.214 173.233 175.800 -0.589 0.000 1.334 203 F CA -2.872 54.938 58.000 -0.317 0.000 1.179 203 F CB 0.264 39.204 39.000 -0.099 0.000 1.471 203 F HN -0.089 nan 8.300 nan 0.000 0.576 204 P HA 0.147 nan 4.420 nan 0.000 0.237 204 P C 0.696 177.684 177.300 -0.520 0.000 1.788 204 P CA 0.362 62.544 63.100 -1.530 0.000 1.061 204 P CB 0.319 31.267 31.700 -1.254 0.000 1.967 205 G N 1.227 109.951 108.800 -0.127 0.000 2.572 205 G HA2 0.102 4.061 3.960 -0.001 0.000 0.261 205 G HA3 0.102 4.061 3.960 -0.001 0.000 0.261 205 G C 0.312 175.355 174.900 0.238 0.000 1.197 205 G CA -0.306 44.851 45.100 0.095 0.000 0.870 205 G HN 0.196 nan 8.290 nan 0.000 0.548 206 D N -1.497 118.974 120.400 0.119 0.000 2.441 206 D HA 0.166 4.805 4.640 -0.001 0.000 0.210 206 D C 0.930 177.263 176.300 0.056 0.000 1.102 206 D CA 0.776 54.840 54.000 0.106 0.000 0.840 206 D CB 0.790 41.630 40.800 0.066 0.000 0.990 206 D HN 0.493 nan 8.370 nan 0.000 0.505 207 S N -1.430 114.287 115.700 0.027 0.000 2.615 207 S HA 0.171 4.640 4.470 -0.001 0.000 0.268 207 S C 0.684 175.266 174.600 -0.030 0.000 1.146 207 S CA -0.686 57.514 58.200 -0.000 0.000 0.818 207 S CB 1.960 65.148 63.200 -0.021 0.000 1.111 207 S HN -0.165 nan 8.310 nan 0.000 0.465 208 E N -0.168 120.013 120.200 -0.032 0.000 2.132 208 E HA -0.272 4.078 4.350 -0.001 0.000 0.218 208 E C 1.650 178.166 176.600 -0.139 0.000 1.058 208 E CA 2.272 58.636 56.400 -0.059 0.000 0.882 208 E CB -0.318 29.357 29.700 -0.041 0.000 0.774 208 E HN 0.574 nan 8.360 nan 0.000 0.467 209 I N 1.081 121.540 120.570 -0.184 0.000 2.353 209 I HA -0.202 3.967 4.170 -0.001 0.000 0.248 209 I C 1.872 177.702 176.117 -0.477 0.000 1.119 209 I CA 1.587 62.661 61.300 -0.377 0.000 1.417 209 I CB -0.229 37.546 38.000 -0.376 0.000 1.078 209 I HN 0.064 nan 8.210 nan 0.000 0.421 210 D N -0.455 119.797 120.400 -0.247 0.000 2.144 210 D HA -0.241 4.399 4.640 -0.001 0.000 0.200 210 D C 2.077 178.321 176.300 -0.095 0.000 0.978 210 D CA 1.150 55.068 54.000 -0.137 0.000 0.833 210 D CB -0.057 40.720 40.800 -0.038 0.000 0.961 210 D HN 0.354 nan 8.370 nan 0.000 0.470 211 Q N 0.345 120.084 119.800 -0.102 0.000 1.956 211 Q HA -0.135 4.204 4.340 -0.001 0.000 0.208 211 Q C 2.393 178.264 176.000 -0.214 0.000 0.998 211 Q CA 1.519 57.261 55.803 -0.101 0.000 0.855 211 Q CB -0.878 27.822 28.738 -0.063 0.000 0.928 211 Q HN 0.382 nan 8.270 nan 0.000 0.418 212 L N -0.639 120.403 121.223 -0.302 0.000 2.113 212 L HA -0.281 4.059 4.340 -0.001 0.000 0.221 212 L C 2.147 178.726 176.870 -0.485 0.000 1.084 212 L CA 1.579 56.098 54.840 -0.536 0.000 0.787 212 L CB -0.363 41.355 42.059 -0.568 0.000 0.893 212 L HN 0.348 nan 8.230 nan 0.000 0.440 213 F N -0.555 119.132 119.950 -0.439 0.000 2.416 213 F HA -0.056 4.471 4.527 0.000 0.000 0.296 213 F C 2.596 178.193 175.800 -0.338 0.000 1.099 213 F CA 0.716 58.551 58.000 -0.275 0.000 1.427 213 F CB -0.661 38.301 39.000 -0.064 0.000 1.079 213 F HN -0.029 nan 8.300 nan 0.000 0.536 214 R N 0.374 120.817 120.500 -0.094 0.000 2.061 214 R HA -0.122 4.218 4.340 -0.001 0.000 0.230 214 R C 2.271 178.488 176.300 -0.138 0.000 1.140 214 R CA 1.636 57.677 56.100 -0.099 0.000 0.940 214 R CB -0.684 29.614 30.300 -0.004 0.000 0.839 214 R HN 0.150 nan 8.270 nan 0.000 0.429 215 I N 0.250 120.537 120.570 -0.471 0.000 2.093 215 I HA -0.394 3.776 4.170 -0.001 0.000 0.239 215 I C 2.014 178.110 176.117 -0.034 0.000 1.026 215 I CA 1.550 62.409 61.300 -0.734 0.000 1.295 215 I CB -0.509 37.120 38.000 -0.619 0.000 1.007 215 I HN 0.106 nan 8.210 nan 0.000 0.401 216 F N 0.718 120.663 119.950 -0.008 0.000 2.154 216 F HA -0.220 4.306 4.527 -0.000 0.000 0.301 216 F C 2.676 178.480 175.800 0.007 0.000 1.087 216 F CA 1.443 59.514 58.000 0.118 0.000 1.274 216 F CB -1.061 38.028 39.000 0.148 0.000 1.009 216 F HN 0.052 nan 8.300 nan 0.000 0.485 217 R N -0.792 119.652 120.500 -0.093 0.000 2.189 217 R HA -0.068 4.272 4.340 -0.001 0.000 0.218 217 R C 1.947 178.219 176.300 -0.047 0.000 1.074 217 R CA 1.465 57.350 56.100 -0.359 0.000 0.991 217 R CB -0.161 29.786 30.300 -0.588 0.000 0.883 217 R HN 0.214 nan 8.270 nan 0.000 0.457 218 T N 0.201 114.819 114.554 0.107 0.000 2.901 218 T HA 0.082 4.432 4.350 -0.001 0.000 0.252 218 T C 1.520 176.360 174.700 0.233 0.000 1.035 218 T CA 0.641 62.854 62.100 0.187 0.000 1.142 218 T CB 0.208 69.287 68.868 0.351 0.000 0.869 218 T HN 0.115 nan 8.240 nan 0.000 0.442 219 L N 0.167 121.563 121.223 0.289 0.000 2.638 219 L HA 0.398 4.738 4.340 -0.001 0.000 0.232 219 L C 1.052 178.153 176.870 0.384 0.000 1.099 219 L CA -0.242 54.781 54.840 0.304 0.000 0.883 219 L CB -0.056 42.135 42.059 0.220 0.000 1.136 219 L HN 0.435 nan 8.230 nan 0.000 0.492 220 G N 0.792 109.820 108.800 0.380 0.000 2.767 220 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.686 220 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.686 220 G C -0.129 174.916 174.900 0.242 0.000 1.213 220 G CA -0.569 44.720 45.100 0.315 0.000 0.803 220 G HN 0.019 nan 8.290 nan 0.000 0.603 221 T N 4.292 118.830 114.554 -0.026 0.000 2.871 221 T HA 0.419 4.768 4.350 -0.001 0.000 0.296 221 T C -1.667 172.782 174.700 -0.418 0.000 0.998 221 T CA 0.131 61.894 62.100 -0.562 0.000 1.162 221 T CB 0.847 69.429 68.868 -0.477 0.000 0.947 221 T HN 0.588 nan 8.240 nan 0.000 0.536 222 P HA 0.363 nan 4.420 nan 0.000 0.274 222 P C -0.653 176.529 177.300 -0.196 0.000 1.231 222 P CA -0.490 62.349 63.100 -0.435 0.000 0.790 222 P CB 0.639 32.059 31.700 -0.467 0.000 0.951 223 D N -1.123 119.217 120.400 -0.100 0.000 2.758 223 D HA 0.213 4.852 4.640 -0.001 0.000 0.279 223 D C 0.654 176.913 176.300 -0.068 0.000 1.111 223 D CA -0.590 53.353 54.000 -0.095 0.000 1.109 223 D CB 0.226 40.994 40.800 -0.054 0.000 1.428 223 D HN 0.116 nan 8.370 nan 0.000 0.586 224 E N -0.468 119.682 120.200 -0.085 0.000 2.274 224 E HA -0.037 4.312 4.350 -0.001 0.000 0.194 224 E C 1.986 178.589 176.600 0.006 0.000 0.996 224 E CA 0.429 56.793 56.400 -0.060 0.000 0.840 224 E CB 0.013 29.663 29.700 -0.083 0.000 0.772 224 E HN 0.331 nan 8.360 nan 0.000 0.491 225 V N 1.244 121.166 119.914 0.013 0.000 2.216 225 V HA -0.273 3.846 4.120 -0.001 0.000 0.243 225 V C 2.641 178.776 176.094 0.068 0.000 1.044 225 V CA 1.949 64.269 62.300 0.034 0.000 0.995 225 V CB -0.964 30.878 31.823 0.031 0.000 0.633 225 V HN 0.092 nan 8.190 nan 0.000 0.446 226 V N -2.377 117.595 119.914 0.096 0.000 2.231 226 V HA -0.227 3.893 4.120 -0.001 0.000 0.248 226 V C 1.328 177.536 176.094 0.190 0.000 1.054 226 V CA 1.807 64.197 62.300 0.150 0.000 1.015 226 V CB -0.648 31.306 31.823 0.218 0.000 0.638 226 V HN 0.677 nan 8.190 nan 0.000 0.444 227 W N 2.865 124.153 121.300 -0.019 0.000 2.165 227 W HA 0.531 5.191 4.660 -0.001 0.000 0.288 227 W C -2.949 173.540 176.519 -0.050 0.000 0.900 227 W CA -3.781 53.553 57.345 -0.019 0.000 1.914 227 W CB -0.255 29.194 29.460 -0.018 0.000 2.091 227 W HN 0.204 nan 8.180 nan 0.000 0.399 228 P HA 0.049 nan 4.420 nan 0.000 0.255 228 P C 0.952 178.259 177.300 0.011 0.000 1.151 228 P CA 2.561 65.710 63.100 0.082 0.000 0.767 228 P CB 0.181 31.931 31.700 0.084 0.000 0.736 229 G N 1.420 110.134 108.800 -0.143 0.000 2.184 229 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.206 229 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.206 229 G C 0.844 175.472 174.900 -0.453 0.000 0.995 229 G CA 0.062 45.027 45.100 -0.225 0.000 0.651 229 G HN 0.356 nan 8.290 nan 0.000 0.511 230 V N 1.487 120.994 119.914 -0.678 0.000 2.252 230 V HA -0.214 3.906 4.120 -0.001 0.000 0.249 230 V C 3.069 178.649 176.094 -0.858 0.000 1.056 230 V CA 3.241 64.964 62.300 -0.962 0.000 1.022 230 V CB -1.750 29.558 31.823 -0.858 0.000 0.641 230 V HN 0.801 nan 8.190 nan 0.000 0.445 231 T N -0.599 113.400 114.554 -0.924 0.000 3.025 231 T HA -0.112 4.238 4.350 -0.001 0.000 0.270 231 T C 1.393 175.834 174.700 -0.432 0.000 1.126 231 T CA 1.238 62.631 62.100 -1.179 0.000 1.105 231 T CB -0.418 68.076 68.868 -0.624 0.000 0.884 231 T HN 0.664 nan 8.240 nan 0.000 0.522 232 S N 0.430 115.938 115.700 -0.320 0.000 2.526 232 S HA 0.477 4.947 4.470 -0.001 0.000 0.245 232 S C 0.074 174.597 174.600 -0.129 0.000 1.103 232 S CA -0.969 57.141 58.200 -0.150 0.000 1.095 232 S CB -0.561 62.560 63.200 -0.132 0.000 0.826 232 S HN 0.372 nan 8.310 nan 0.000 0.468 233 M N 1.511 121.038 119.600 -0.122 0.000 2.404 233 M HA 0.407 4.886 4.480 -0.001 0.000 0.338 233 M C -1.924 174.384 176.300 0.012 0.000 1.150 233 M CA -2.336 52.914 55.300 -0.083 0.000 1.016 233 M CB 1.538 34.043 32.600 -0.159 0.000 1.672 233 M HN -0.071 nan 8.290 nan 0.000 0.448 234 P HA -0.192 nan 4.420 nan 0.000 0.218 234 P C 0.167 177.484 177.300 0.029 0.000 1.150 234 P CA 1.549 64.649 63.100 -0.001 0.000 0.841 234 P CB 0.189 31.874 31.700 -0.025 0.000 0.784 235 D N -3.937 116.505 120.400 0.070 0.000 2.398 235 D HA 0.027 4.667 4.640 -0.001 0.000 0.210 235 D C 0.212 176.627 176.300 0.191 0.000 1.094 235 D CA -0.260 53.802 54.000 0.104 0.000 0.839 235 D CB -0.544 40.317 40.800 0.102 0.000 0.963 235 D HN 0.223 nan 8.370 nan 0.000 0.506 236 Y N 2.452 122.802 120.300 0.084 0.000 2.569 236 Y HA 0.061 4.611 4.550 -0.000 0.000 0.332 236 Y C 0.104 175.867 175.900 -0.229 0.000 1.120 236 Y CA 0.091 58.257 58.100 0.111 0.000 1.416 236 Y CB 0.291 38.752 38.460 0.001 0.000 1.210 236 Y HN -0.375 nan 8.280 nan 0.000 0.528 237 K N 8.166 127.574 120.400 -1.654 0.000 2.244 237 K HA 0.248 4.567 4.320 -0.001 0.000 0.260 237 K C -2.222 173.469 176.600 -1.514 0.000 0.951 237 K CA -1.844 53.562 56.287 -1.468 0.000 0.826 237 K CB 1.832 33.563 32.500 -1.283 0.000 1.108 237 K HN 0.411 nan 8.250 nan 0.000 0.433 238 P HA -0.137 nan 4.420 nan 0.000 0.225 238 P C 0.741 177.832 177.300 -0.349 0.000 1.148 238 P CA 0.968 63.808 63.100 -0.433 0.000 0.779 238 P CB 0.238 31.820 31.700 -0.197 0.000 0.780 239 S N -2.342 113.121 115.700 -0.396 0.000 2.603 239 S HA 0.018 4.488 4.470 -0.001 0.000 0.220 239 S C 0.562 175.094 174.600 -0.114 0.000 0.967 239 S CA -0.175 57.895 58.200 -0.217 0.000 0.920 239 S CB -1.036 62.073 63.200 -0.152 0.000 0.773 239 S HN -0.112 nan 8.310 nan 0.000 0.529 240 F N 4.420 124.280 119.950 -0.150 0.000 2.571 240 F HA 0.272 4.799 4.527 -0.001 0.000 0.390 240 F C -1.927 173.679 175.800 -0.324 0.000 1.043 240 F CA -2.788 55.135 58.000 -0.127 0.000 1.164 240 F CB -0.911 38.057 39.000 -0.053 0.000 1.049 240 F HN 0.056 nan 8.300 nan 0.000 0.552 241 P HA -0.171 nan 4.420 nan 0.000 0.263 241 P C -0.316 176.532 177.300 -0.753 0.000 1.145 241 P CA 0.575 63.184 63.100 -0.818 0.000 0.755 241 P CB 0.279 30.911 31.700 -1.780 0.000 0.746 242 K N 3.345 123.388 120.400 -0.594 0.000 2.403 242 K HA 0.133 4.453 4.320 -0.001 0.000 0.235 242 K C 0.195 176.599 176.600 -0.327 0.000 1.142 242 K CA -0.354 55.717 56.287 -0.361 0.000 1.114 242 K CB 0.300 32.673 32.500 -0.212 0.000 1.777 242 K HN 0.473 nan 8.250 nan 0.000 0.424 243 W N 0.991 122.236 121.300 -0.093 0.000 2.137 243 W HA 0.141 4.800 4.660 -0.001 0.000 0.344 243 W C 0.677 177.183 176.519 -0.021 0.000 1.286 243 W CA -0.680 56.640 57.345 -0.042 0.000 1.240 243 W CB 0.338 29.790 29.460 -0.014 0.000 1.141 243 W HN 0.328 nan 8.180 nan 0.000 0.579 244 A N 2.896 125.869 122.820 0.256 0.000 2.306 244 A HA 0.548 4.868 4.320 -0.001 0.000 0.330 244 A C 0.056 177.743 177.584 0.172 0.000 1.146 244 A CA -0.870 51.264 52.037 0.161 0.000 0.827 244 A CB 0.715 19.778 19.000 0.105 0.000 1.178 244 A HN 0.655 nan 8.150 nan 0.000 0.490 245 R N 1.658 122.244 120.500 0.143 0.000 2.537 245 R HA 0.169 4.509 4.340 -0.001 0.000 0.280 245 R C -0.599 175.766 176.300 0.109 0.000 1.058 245 R CA 0.103 56.289 56.100 0.143 0.000 1.057 245 R CB 0.336 30.709 30.300 0.122 0.000 0.973 245 R HN 0.762 nan 8.270 nan 0.000 0.438 246 Q N 2.516 122.390 119.800 0.122 0.000 2.259 246 Q HA 0.036 4.376 4.340 -0.001 0.000 0.249 246 Q C -0.857 175.210 176.000 0.112 0.000 0.914 246 Q CA -0.517 55.348 55.803 0.103 0.000 0.904 246 Q CB 1.282 30.078 28.738 0.095 0.000 1.213 246 Q HN 0.631 nan 8.270 nan 0.000 0.428 247 D N 1.119 121.566 120.400 0.078 0.000 2.479 247 D HA -0.117 4.522 4.640 -0.001 0.000 0.257 247 D C 0.219 176.614 176.300 0.159 0.000 1.230 247 D CA 0.306 54.352 54.000 0.077 0.000 0.912 247 D CB 0.267 41.094 40.800 0.045 0.000 1.130 247 D HN 0.362 nan 8.370 nan 0.000 0.515 248 F N 2.293 122.207 119.950 -0.060 0.000 2.192 248 F HA -0.219 4.308 4.527 -0.001 0.000 0.301 248 F C 2.703 178.441 175.800 -0.104 0.000 1.079 248 F CA 1.379 59.320 58.000 -0.098 0.000 1.303 248 F CB -0.937 37.990 39.000 -0.122 0.000 1.024 248 F HN 0.518 nan 8.300 nan 0.000 0.494 249 S N -0.505 115.264 115.700 0.115 0.000 2.440 249 S HA -0.222 4.247 4.470 -0.001 0.000 0.240 249 S C 1.994 176.581 174.600 -0.022 0.000 1.014 249 S CA 1.121 59.333 58.200 0.020 0.000 0.980 249 S CB -0.431 62.781 63.200 0.019 0.000 0.775 249 S HN 0.340 nan 8.310 nan 0.000 0.499 250 K N 0.305 120.701 120.400 -0.007 0.000 2.305 250 K HA 0.170 4.490 4.320 -0.001 0.000 0.199 250 K C 1.823 178.369 176.600 -0.090 0.000 1.047 250 K CA 0.911 57.178 56.287 -0.034 0.000 0.976 250 K CB 0.047 32.544 32.500 -0.005 0.000 0.765 250 K HN 0.458 nan 8.250 nan 0.000 0.474 251 V N 0.490 120.316 119.914 -0.146 0.000 2.922 251 V HA -0.022 4.098 4.120 -0.001 0.000 0.242 251 V C 1.082 176.983 176.094 -0.321 0.000 1.094 251 V CA 0.435 62.583 62.300 -0.254 0.000 1.106 251 V CB 0.721 32.319 31.823 -0.374 0.000 0.799 251 V HN 0.027 nan 8.190 nan 0.000 0.474 252 V N -2.375 117.342 119.914 -0.329 0.000 2.464 252 V HA 0.431 4.550 4.120 -0.001 0.000 0.255 252 V C -1.685 174.288 176.094 -0.202 0.000 0.946 252 V CA -1.523 60.590 62.300 -0.313 0.000 0.988 252 V CB 0.531 32.081 31.823 -0.456 0.000 1.210 252 V HN 0.122 nan 8.190 nan 0.000 0.523 253 P HA -0.126 nan 4.420 nan 0.000 0.214 253 P C -1.195 176.060 177.300 -0.075 0.000 1.172 253 P CA 2.353 65.399 63.100 -0.090 0.000 0.925 253 P CB -1.385 30.269 31.700 -0.077 0.000 0.793 254 P HA -0.071 nan 4.420 nan 0.000 0.227 254 P C 0.369 177.654 177.300 -0.025 0.000 1.145 254 P CA 0.752 63.825 63.100 -0.046 0.000 0.769 254 P CB -0.262 31.410 31.700 -0.046 0.000 0.769 255 L N 0.875 122.068 121.223 -0.050 0.000 2.309 255 L HA 0.268 4.608 4.340 -0.001 0.000 0.282 255 L C 0.454 177.333 176.870 0.015 0.000 1.036 255 L CA -1.289 53.538 54.840 -0.022 0.000 0.806 255 L CB 0.707 42.682 42.059 -0.140 0.000 1.220 255 L HN -0.138 nan 8.230 nan 0.000 0.429 256 D N 1.866 122.319 120.400 0.088 0.000 2.393 256 D HA 0.006 4.646 4.640 -0.001 0.000 0.246 256 D C 0.656 177.006 176.300 0.083 0.000 1.275 256 D CA 0.099 54.152 54.000 0.089 0.000 0.979 256 D CB 0.661 41.532 40.800 0.119 0.000 1.101 256 D HN 0.569 nan 8.370 nan 0.000 0.505 257 E N -0.747 119.499 120.200 0.078 0.000 2.106 257 E HA -0.115 4.235 4.350 -0.001 0.000 0.192 257 E C 1.389 178.046 176.600 0.094 0.000 0.984 257 E CA 1.228 57.668 56.400 0.066 0.000 0.806 257 E CB -0.069 29.664 29.700 0.055 0.000 0.750 257 E HN 0.420 nan 8.360 nan 0.000 0.458 258 D N 0.087 120.585 120.400 0.163 0.000 2.104 258 D HA -0.125 4.515 4.640 -0.001 0.000 0.194 258 D C 2.086 178.432 176.300 0.077 0.000 0.994 258 D CA 1.496 55.649 54.000 0.255 0.000 0.830 258 D CB -0.749 40.289 40.800 0.396 0.000 0.959 258 D HN 0.303 nan 8.370 nan 0.000 0.452 259 G N 0.811 109.618 108.800 0.011 0.000 2.469 259 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.219 259 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.219 259 G C 1.692 176.370 174.900 -0.370 0.000 1.150 259 G CA 0.646 45.398 45.100 -0.581 0.000 0.763 259 G HN 0.265 nan 8.290 nan 0.000 0.561 260 R N 0.383 120.792 120.500 -0.151 0.000 2.092 260 R HA -0.004 4.336 4.340 -0.001 0.000 0.231 260 R C 2.977 179.291 176.300 0.023 0.000 1.119 260 R CA 1.300 57.382 56.100 -0.031 0.000 0.970 260 R CB -0.440 29.906 30.300 0.077 0.000 0.864 260 R HN 0.472 nan 8.270 nan 0.000 0.440 261 S N 1.313 117.005 115.700 -0.013 0.000 2.348 261 S HA -0.152 4.318 4.470 -0.001 0.000 0.221 261 S C 1.991 176.542 174.600 -0.081 0.000 1.033 261 S CA 0.954 59.161 58.200 0.012 0.000 1.010 261 S CB -0.223 63.074 63.200 0.161 0.000 0.891 261 S HN 0.199 nan 8.310 nan 0.000 0.442 262 L N 1.518 122.550 121.223 -0.318 0.000 1.956 262 L HA -0.011 4.329 4.340 -0.001 0.000 0.216 262 L C 2.391 179.172 176.870 -0.147 0.000 1.073 262 L CA 2.093 56.677 54.840 -0.427 0.000 0.762 262 L CB -1.329 40.351 42.059 -0.631 0.000 0.889 262 L HN 0.472 nan 8.230 nan 0.000 0.433 263 L N -0.451 120.696 121.223 -0.128 0.000 2.064 263 L HA -0.285 4.055 4.340 -0.001 0.000 0.216 263 L C 2.714 179.608 176.870 0.039 0.000 1.077 263 L CA 2.492 57.252 54.840 -0.133 0.000 0.766 263 L CB -1.316 40.466 42.059 -0.462 0.000 0.890 263 L HN 0.681 nan 8.230 nan 0.000 0.435 264 S N -1.888 113.922 115.700 0.183 0.000 2.387 264 S HA -0.190 4.280 4.470 -0.001 0.000 0.226 264 S C 1.820 176.305 174.600 -0.191 0.000 1.026 264 S CA 0.875 59.079 58.200 0.006 0.000 0.972 264 S CB -0.611 62.359 63.200 -0.384 0.000 0.814 264 S HN 0.643 nan 8.310 nan 0.000 0.477 265 Q N 0.548 120.275 119.800 -0.122 0.000 2.226 265 Q HA 0.077 4.417 4.340 -0.001 0.000 0.204 265 Q C 2.135 178.142 176.000 0.012 0.000 0.975 265 Q CA 1.334 57.103 55.803 -0.058 0.000 0.866 265 Q CB -0.401 28.361 28.738 0.039 0.000 0.915 265 Q HN 0.639 nan 8.270 nan 0.000 0.440 266 M N -0.334 119.261 119.600 -0.009 0.000 2.349 266 M HA -0.038 4.442 4.480 -0.001 0.000 0.266 266 M C 1.199 177.475 176.300 -0.040 0.000 1.076 266 M CA 0.927 56.235 55.300 0.014 0.000 1.126 266 M CB 0.315 32.916 32.600 0.002 0.000 1.392 266 M HN 0.120 nan 8.290 nan 0.000 0.440 267 L N -0.631 120.510 121.223 -0.136 0.000 2.791 267 L HA 0.154 4.493 4.340 -0.001 0.000 0.239 267 L C 0.197 177.044 176.870 -0.038 0.000 1.203 267 L CA -0.472 54.199 54.840 -0.282 0.000 1.002 267 L CB -0.594 41.244 42.059 -0.368 0.000 1.295 267 L HN 0.155 nan 8.230 nan 0.000 0.504 268 H N -0.507 118.576 119.070 0.022 0.000 3.001 268 H HA -0.055 4.501 4.556 -0.001 0.000 0.334 268 H C 0.626 175.937 175.328 -0.028 0.000 1.034 268 H CA 0.546 56.590 56.048 -0.006 0.000 1.420 268 H CB 0.689 30.451 29.762 0.001 0.000 1.405 268 H HN 0.064 nan 8.280 nan 0.000 0.593 269 Y N 0.879 121.293 120.300 0.190 0.000 2.165 269 Y HA -0.203 4.347 4.550 -0.001 0.000 0.286 269 Y C 1.344 176.634 175.900 -1.017 0.000 1.155 269 Y CA 1.850 59.759 58.100 -0.318 0.000 1.164 269 Y CB 0.112 38.454 38.460 -0.197 0.000 0.978 269 Y HN 0.557 nan 8.280 nan 0.000 0.513 270 D N -0.130 119.856 120.400 -0.691 0.000 2.317 270 D HA 0.135 4.775 4.640 -0.001 0.000 0.234 270 D C -2.246 173.840 176.300 -0.356 0.000 1.112 270 D CA -2.724 50.735 54.000 -0.902 0.000 0.840 270 D CB 1.610 42.101 40.800 -0.515 0.000 1.078 270 D HN -0.061 nan 8.370 nan 0.000 0.486 271 P HA -0.086 nan 4.420 nan 0.000 0.221 271 P C 0.749 178.046 177.300 -0.005 0.000 1.145 271 P CA 0.670 63.739 63.100 -0.050 0.000 0.795 271 P CB 0.272 31.982 31.700 0.016 0.000 0.775 272 N N -0.592 118.102 118.700 -0.010 0.000 2.381 272 N HA -0.088 4.651 4.740 -0.001 0.000 0.182 272 N C 1.212 176.720 175.510 -0.004 0.000 1.025 272 N CA 1.040 54.095 53.050 0.009 0.000 0.888 272 N CB -0.121 38.380 38.487 0.022 0.000 0.965 272 N HN 0.236 nan 8.380 nan 0.000 0.438 273 K N 0.128 120.499 120.400 -0.048 0.000 2.440 273 K HA 0.128 4.448 4.320 -0.001 0.000 0.207 273 K C 0.425 177.052 176.600 0.045 0.000 1.112 273 K CA -0.239 56.016 56.287 -0.054 0.000 1.036 273 K CB 1.328 33.696 32.500 -0.222 0.000 0.935 273 K HN 0.070 nan 8.250 nan 0.000 0.564 274 R N 2.046 122.590 120.500 0.073 0.000 2.491 274 R HA 0.186 4.525 4.340 -0.001 0.000 0.283 274 R C -0.008 176.380 176.300 0.146 0.000 1.072 274 R CA -0.104 56.096 56.100 0.167 0.000 1.048 274 R CB 0.377 30.774 30.300 0.162 0.000 0.983 274 R HN 0.071 nan 8.270 nan 0.000 0.450 275 I N 3.432 124.095 120.570 0.155 0.000 2.588 275 I HA 0.001 4.171 4.170 -0.001 0.000 0.283 275 I C 0.358 176.559 176.117 0.141 0.000 1.119 275 I CA 0.211 61.597 61.300 0.144 0.000 1.419 275 I CB 1.071 39.159 38.000 0.146 0.000 1.394 275 I HN 0.804 nan 8.210 nan 0.000 0.562 276 S N 5.685 121.467 115.700 0.137 0.000 2.589 276 S HA 0.238 4.708 4.470 -0.001 0.000 0.265 276 S C 1.148 175.832 174.600 0.140 0.000 1.342 276 S CA 0.124 58.411 58.200 0.146 0.000 1.005 276 S CB 1.560 64.840 63.200 0.134 0.000 0.909 276 S HN 0.847 nan 8.310 nan 0.000 0.555 277 A N 2.644 125.543 122.820 0.131 0.000 1.930 277 A HA 0.009 4.329 4.320 -0.001 0.000 0.217 277 A C 2.171 179.802 177.584 0.079 0.000 1.175 277 A CA 1.667 53.748 52.037 0.074 0.000 0.627 277 A CB -0.906 18.079 19.000 -0.025 0.000 0.815 277 A HN 0.959 nan 8.150 nan 0.000 0.443 278 K N -0.079 120.375 120.400 0.090 0.000 2.032 278 K HA -0.116 4.203 4.320 -0.001 0.000 0.209 278 K C 2.150 178.818 176.600 0.114 0.000 1.048 278 K CA 1.471 57.810 56.287 0.086 0.000 0.927 278 K CB -0.392 32.158 32.500 0.085 0.000 0.712 278 K HN 0.377 nan 8.250 nan 0.000 0.441 279 A N 0.870 123.767 122.820 0.130 0.000 1.851 279 A HA -0.186 4.134 4.320 -0.001 0.000 0.216 279 A C 2.384 180.097 177.584 0.216 0.000 1.195 279 A CA 2.319 54.449 52.037 0.156 0.000 0.622 279 A CB -1.373 17.717 19.000 0.150 0.000 0.831 279 A HN 0.469 nan 8.150 nan 0.000 0.444 280 A N -0.476 122.480 122.820 0.227 0.000 1.958 280 A HA -0.171 4.149 4.320 -0.001 0.000 0.221 280 A C 2.174 180.049 177.584 0.487 0.000 1.178 280 A CA 1.847 54.076 52.037 0.320 0.000 0.642 280 A CB -0.751 18.404 19.000 0.257 0.000 0.816 280 A HN 0.527 nan 8.150 nan 0.000 0.453 281 L N -1.000 120.423 121.223 0.333 0.000 2.046 281 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 281 L C 3.014 180.142 176.870 0.431 0.000 1.077 281 L CA 1.095 56.128 54.840 0.322 0.000 0.747 281 L CB -0.573 41.555 42.059 0.116 0.000 0.896 281 L HN 0.404 nan 8.230 nan 0.000 0.432 282 A N -1.617 121.385 122.820 0.304 0.000 2.131 282 A HA -0.198 4.122 4.320 -0.001 0.000 0.220 282 A C 1.204 178.950 177.584 0.270 0.000 1.158 282 A CA 0.665 52.848 52.037 0.243 0.000 0.665 282 A CB -0.969 18.126 19.000 0.158 0.000 0.795 282 A HN 0.390 nan 8.150 nan 0.000 0.460 283 H N 0.256 119.508 119.070 0.304 0.000 3.001 283 H HA 0.051 4.607 4.556 -0.000 0.000 0.334 283 H C -1.661 173.781 175.328 0.191 0.000 1.034 283 H CA -1.068 55.114 56.048 0.224 0.000 1.420 283 H CB 0.971 30.856 29.762 0.204 0.000 1.405 283 H HN 0.046 nan 8.280 nan 0.000 0.593 284 P HA -0.173 nan 4.420 nan 0.000 0.219 284 P C 1.485 178.872 177.300 0.145 0.000 1.146 284 P CA 0.952 64.083 63.100 0.051 0.000 0.808 284 P CB -0.258 31.411 31.700 -0.051 0.000 0.779 285 F N -0.867 119.180 119.950 0.162 0.000 2.225 285 F HA -0.201 4.325 4.527 -0.000 0.000 0.302 285 F C 1.243 176.847 175.800 -0.327 0.000 1.068 285 F CA 1.305 59.209 58.000 -0.160 0.000 1.327 285 F CB -0.263 38.486 39.000 -0.419 0.000 1.043 285 F HN -0.175 nan 8.300 nan 0.000 0.506 286 F N -0.236 119.740 119.950 0.044 0.000 2.727 286 F HA 0.122 4.648 4.527 -0.001 0.000 0.302 286 F C 1.957 177.595 175.800 -0.269 0.000 1.097 286 F CA -0.065 57.809 58.000 -0.210 0.000 1.330 286 F CB -0.951 37.971 39.000 -0.130 0.000 1.084 286 F HN -0.061 nan 8.300 nan 0.000 0.578 287 Q N 1.376 121.160 119.800 -0.027 0.000 1.967 287 Q HA -0.244 4.095 4.340 -0.001 0.000 0.210 287 Q C 1.534 177.470 176.000 -0.107 0.000 1.005 287 Q CA 2.371 58.143 55.803 -0.051 0.000 0.862 287 Q CB -0.320 28.390 28.738 -0.047 0.000 0.939 287 Q HN 0.377 nan 8.270 nan 0.000 0.417 288 D N -0.350 119.962 120.400 -0.146 0.000 2.400 288 D HA -0.025 4.615 4.640 -0.001 0.000 0.243 288 D C -0.156 176.036 176.300 -0.179 0.000 1.184 288 D CA -0.108 53.803 54.000 -0.149 0.000 0.853 288 D CB -0.521 40.194 40.800 -0.143 0.000 0.944 288 D HN 0.112 nan 8.370 nan 0.000 0.501 289 V N 1.058 120.839 119.914 -0.221 0.000 2.655 289 V HA 0.333 4.453 4.120 -0.001 0.000 0.300 289 V C 0.672 176.666 176.094 -0.165 0.000 1.044 289 V CA 0.708 62.863 62.300 -0.243 0.000 1.095 289 V CB 0.875 32.423 31.823 -0.459 0.000 0.952 289 V HN 0.605 nan 8.190 nan 0.000 0.485 290 T N 3.349 117.834 114.554 -0.114 0.000 2.633 290 T HA 0.498 4.847 4.350 -0.001 0.000 0.262 290 T C -0.299 174.382 174.700 -0.032 0.000 0.920 290 T CA -0.672 61.389 62.100 -0.066 0.000 1.062 290 T CB 1.483 70.316 68.868 -0.060 0.000 1.390 290 T HN 0.601 nan 8.240 nan 0.000 0.549 291 K N 2.119 122.507 120.400 -0.020 0.000 3.029 291 K HA 0.346 4.665 4.320 -0.001 0.000 0.169 291 K C -2.538 174.049 176.600 -0.021 0.000 1.090 291 K CA -1.684 54.602 56.287 -0.002 0.000 0.883 291 K CB 0.677 33.189 32.500 0.021 0.000 1.080 291 K HN 0.517 nan 8.250 nan 0.000 0.613 292 P HA -0.013 nan 4.420 nan 0.000 0.270 292 P C -0.119 177.151 177.300 -0.050 0.000 1.223 292 P CA -0.452 62.618 63.100 -0.050 0.000 0.785 292 P CB 0.906 32.565 31.700 -0.068 0.000 0.923 293 V N -0.703 119.190 119.914 -0.034 0.000 2.617 293 V HA 0.611 4.731 4.120 -0.001 0.000 0.298 293 V C -2.384 173.697 176.094 -0.020 0.000 1.048 293 V CA -2.086 60.195 62.300 -0.032 0.000 0.964 293 V CB 0.723 32.532 31.823 -0.023 0.000 1.004 293 V HN 0.474 nan 8.190 nan 0.000 0.466 294 P HA 0.272 nan 4.420 nan 0.000 0.281 294 P C -0.905 176.471 177.300 0.127 0.000 1.249 294 P CA -0.204 62.887 63.100 -0.015 0.000 0.810 294 P CB 0.387 31.808 31.700 -0.465 0.000 1.008 295 H N 2.462 121.629 119.070 0.162 0.000 2.872 295 H HA 0.265 4.821 4.556 -0.000 0.000 0.273 295 H C -0.148 175.310 175.328 0.217 0.000 1.205 295 H CA -0.651 55.479 56.048 0.137 0.000 1.342 295 H CB 0.009 29.840 29.762 0.115 0.000 1.469 295 H HN 0.214 nan 8.280 nan 0.000 0.487 296 L N 0.000 121.255 121.223 0.053 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 296 L CA 0.000 54.879 54.840 0.066 0.000 0.813 296 L CB 0.000 42.064 42.059 0.008 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502