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 2dg1_1_D DATA FIRST_RESID 5 DATA SEQUENCE QQDLPTLFYS GKSNSAVPII SESELQTITA EPWLEISKKG LQLEGLNFDR DATA SEQUENCE QGQLFLLDVF EGNIFKINPE TKEIKRPFVS HKANPAAIKI HKDGRLFVCY DATA SEQUENCE LGDFKSTGGI FAATENGDNL QDIIEDLSTA YCIDDMVFDS KGGFYFTDFR DATA SEQUENCE GYSTNPLGGV YYVSPDFRTV TPIIQNISVA NGIALSTDEK VLWVTETTAN DATA SEQUENCE RLHRIALEDD GVTIQPFGAT IPYYFTGHEG PDSCCIDSDD NLYVAMYGQG DATA SEQUENCE RVLVFNKRGY PIGQILIPGR DEGHMLRSTH PQFIPGTNQL IICSNDIEMG DATA SEQUENCE GGSMLYTVNG FAKGHQSFQF QL 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.003 176.000 0.006 0.000 1.003 5 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 5 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 6 Q N 1.912 121.719 119.800 0.013 0.000 2.515 6 Q HA -0.016 4.324 4.340 0.000 0.000 0.212 6 Q C -0.556 175.460 176.000 0.026 0.000 0.970 6 Q CA 1.108 56.920 55.803 0.016 0.000 0.941 6 Q CB 0.470 29.223 28.738 0.025 0.000 0.998 6 Q HN 0.657 nan 8.270 nan 0.000 0.518 7 D N 0.595 121.010 120.400 0.025 0.000 2.369 7 D HA 0.205 4.845 4.640 0.000 0.000 0.211 7 D C 0.409 176.724 176.300 0.025 0.000 1.077 7 D CA -0.077 53.941 54.000 0.031 0.000 0.842 7 D CB 0.659 41.478 40.800 0.031 0.000 0.947 7 D HN 0.224 nan 8.370 nan 0.000 0.509 8 L N 1.654 122.883 121.223 0.010 0.000 2.452 8 L HA 0.188 4.528 4.340 0.000 0.000 0.267 8 L C -2.026 174.831 176.870 -0.023 0.000 1.188 8 L CA -1.582 53.256 54.840 -0.004 0.000 0.821 8 L CB -0.070 41.973 42.059 -0.026 0.000 1.102 8 L HN -0.339 nan 8.230 nan 0.000 0.470 9 P HA 0.033 nan 4.420 nan 0.000 0.264 9 P C -0.968 176.262 177.300 -0.117 0.000 1.193 9 P CA 0.342 63.420 63.100 -0.036 0.000 0.763 9 P CB 0.537 32.219 31.700 -0.030 0.000 0.810 10 T N 3.554 118.010 114.554 -0.164 0.000 2.893 10 T HA 0.508 4.858 4.350 0.000 0.000 0.291 10 T C -0.303 174.029 174.700 -0.613 0.000 1.028 10 T CA -0.586 61.248 62.100 -0.443 0.000 0.995 10 T CB 0.790 69.266 68.868 -0.653 0.000 1.051 10 T HN 0.120 nan 8.240 nan 0.000 0.470 11 L N 2.946 123.691 121.223 -0.797 0.000 2.282 11 L HA 0.614 4.954 4.340 0.000 0.000 0.288 11 L C -1.027 175.241 176.870 -1.002 0.000 1.033 11 L CA -0.619 53.685 54.840 -0.892 0.000 0.807 11 L CB 0.569 41.793 42.059 -1.391 0.000 1.209 11 L HN 0.554 nan 8.230 nan 0.000 0.423 12 F N 0.824 120.603 119.950 -0.286 0.000 2.575 12 F HA 0.351 4.878 4.527 0.000 0.000 0.330 12 F C -0.270 175.605 175.800 0.126 0.000 1.056 12 F CA -0.687 57.267 58.000 -0.077 0.000 0.964 12 F CB 1.001 39.998 39.000 -0.004 0.000 1.258 12 F HN 0.177 nan 8.300 nan 0.000 0.484 13 Y N 1.293 121.871 120.300 0.463 0.000 2.724 13 Y HA 0.283 4.833 4.550 0.000 0.000 0.354 13 Y C 0.487 176.501 175.900 0.190 0.000 1.270 13 Y CA -0.648 57.624 58.100 0.287 0.000 1.902 13 Y CB -0.832 37.732 38.460 0.172 0.000 1.981 13 Y HN 0.419 nan 8.280 nan 0.000 0.428 14 S N -1.121 114.763 115.700 0.307 0.000 2.648 14 S HA 0.874 5.344 4.470 0.000 0.000 0.305 14 S C 0.663 175.345 174.600 0.137 0.000 1.094 14 S CA -0.406 57.900 58.200 0.177 0.000 0.983 14 S CB 1.925 65.196 63.200 0.119 0.000 1.101 14 S HN 0.855 nan 8.310 nan 0.000 0.514 15 G N 2.003 110.854 108.800 0.084 0.000 2.594 15 G HA2 -0.322 3.638 3.960 0.000 0.000 0.297 15 G HA3 -0.322 3.638 3.960 0.000 0.000 0.297 15 G C 0.372 175.308 174.900 0.059 0.000 1.273 15 G CA 0.554 45.691 45.100 0.061 0.000 0.974 15 G HN 0.851 nan 8.290 nan 0.000 0.552 16 K N 0.420 120.849 120.400 0.049 0.000 2.555 16 K HA 0.147 4.467 4.320 0.000 0.000 0.193 16 K C 2.562 179.184 176.600 0.036 0.000 1.032 16 K CA 0.880 57.186 56.287 0.032 0.000 1.004 16 K CB -0.089 32.427 32.500 0.028 0.000 0.804 16 K HN 0.262 nan 8.250 nan 0.000 0.496 17 S N 1.109 116.857 115.700 0.079 0.000 2.522 17 S HA -0.058 4.412 4.470 0.000 0.000 0.227 17 S C 1.249 175.915 174.600 0.111 0.000 0.986 17 S CA 0.746 58.998 58.200 0.087 0.000 0.929 17 S CB -0.079 63.248 63.200 0.212 0.000 0.769 17 S HN 0.328 nan 8.310 nan 0.000 0.529 18 N N 1.075 119.841 118.700 0.111 0.000 2.230 18 N HA 0.146 4.886 4.740 0.000 0.000 0.202 18 N C 0.051 175.542 175.510 -0.031 0.000 1.119 18 N CA -0.084 53.011 53.050 0.075 0.000 0.851 18 N CB 0.357 38.902 38.487 0.096 0.000 0.990 18 N HN 0.119 nan 8.380 nan 0.000 0.497 19 S N -1.164 114.511 115.700 -0.042 0.000 2.616 19 S HA 0.603 5.073 4.470 0.000 0.000 0.277 19 S C 1.253 175.770 174.600 -0.139 0.000 1.234 19 S CA -0.196 57.951 58.200 -0.088 0.000 1.028 19 S CB 1.276 64.425 63.200 -0.084 0.000 0.988 19 S HN 0.284 nan 8.310 nan 0.000 0.522 20 A N 2.864 125.584 122.820 -0.166 0.000 1.929 20 A HA 0.134 4.454 4.320 0.000 0.000 0.216 20 A C 1.015 178.366 177.584 -0.389 0.000 1.176 20 A CA 1.468 53.386 52.037 -0.197 0.000 0.628 20 A CB -0.490 18.418 19.000 -0.154 0.000 0.816 20 A HN 1.539 nan 8.150 nan 0.000 0.444 21 V N -2.709 116.897 119.914 -0.514 0.000 2.502 21 V HA 0.340 4.460 4.120 0.000 0.000 0.261 21 V C -3.024 172.711 176.094 -0.599 0.000 0.996 21 V CA -2.102 59.533 62.300 -1.108 0.000 1.095 21 V CB 0.507 31.834 31.823 -0.826 0.000 1.325 21 V HN 0.255 nan 8.190 nan 0.000 0.574 22 P HA 0.303 nan 4.420 nan 0.000 0.267 22 P C -0.195 177.173 177.300 0.112 0.000 1.205 22 P CA 0.300 63.373 63.100 -0.045 0.000 0.765 22 P CB 1.502 33.202 31.700 -0.000 0.000 0.828 23 I N 5.504 126.125 120.570 0.085 0.000 2.287 23 I HA 0.392 4.563 4.170 0.000 0.000 0.290 23 I C 0.683 176.857 176.117 0.096 0.000 1.069 23 I CA -0.210 61.161 61.300 0.119 0.000 1.237 23 I CB 0.180 38.228 38.000 0.079 0.000 1.418 23 I HN 0.334 nan 8.210 nan 0.000 0.481 24 I N 3.829 124.471 120.570 0.119 0.000 2.918 24 I HA 0.379 4.549 4.170 0.000 0.000 0.301 24 I C -0.719 175.461 176.117 0.104 0.000 1.312 24 I CA -0.149 61.205 61.300 0.091 0.000 1.007 24 I CB 2.347 40.393 38.000 0.075 0.000 1.281 24 I HN 0.333 nan 8.210 nan 0.000 0.440 25 S N 3.325 119.073 115.700 0.081 0.000 2.651 25 S HA 0.313 4.783 4.470 0.000 0.000 0.291 25 S C 0.662 175.312 174.600 0.083 0.000 1.141 25 S CA -0.657 57.594 58.200 0.085 0.000 1.027 25 S CB 1.747 64.983 63.200 0.060 0.000 1.043 25 S HN 0.690 nan 8.310 nan 0.000 0.530 26 E N 1.337 121.599 120.200 0.103 0.000 2.118 26 E HA -0.166 4.184 4.350 0.000 0.000 0.195 26 E C 2.013 178.646 176.600 0.055 0.000 0.992 26 E CA 1.500 57.953 56.400 0.089 0.000 0.804 26 E CB -0.153 29.624 29.700 0.127 0.000 0.741 26 E HN 0.707 nan 8.360 nan 0.000 0.458 27 S N 1.241 116.973 115.700 0.052 0.000 2.442 27 S HA -0.181 4.290 4.470 0.000 0.000 0.236 27 S C 1.709 176.328 174.600 0.031 0.000 1.007 27 S CA 1.324 59.547 58.200 0.038 0.000 0.965 27 S CB -0.304 62.917 63.200 0.035 0.000 0.773 27 S HN 0.459 nan 8.310 nan 0.000 0.504 28 E N 0.554 120.775 120.200 0.035 0.000 2.476 28 E HA 0.295 4.645 4.350 0.000 0.000 0.196 28 E C 0.147 176.765 176.600 0.030 0.000 1.029 28 E CA -0.475 55.943 56.400 0.031 0.000 0.896 28 E CB -0.200 29.520 29.700 0.033 0.000 1.012 28 E HN 0.437 nan 8.360 nan 0.000 0.475 29 L N 2.204 123.442 121.223 0.025 0.000 2.483 29 L HA 0.010 4.350 4.340 0.000 0.000 0.275 29 L C 0.777 177.660 176.870 0.023 0.000 1.220 29 L CA -0.048 54.802 54.840 0.016 0.000 0.833 29 L CB 0.523 42.574 42.059 -0.013 0.000 1.102 29 L HN 0.260 nan 8.230 nan 0.000 0.490 30 Q N 1.818 121.642 119.800 0.040 0.000 2.244 30 Q HA 0.066 4.406 4.340 0.000 0.000 0.278 30 Q C -1.102 174.907 176.000 0.016 0.000 1.093 30 Q CA 0.235 56.067 55.803 0.048 0.000 0.916 30 Q CB 0.479 29.274 28.738 0.094 0.000 1.159 30 Q HN 0.593 nan 8.270 nan 0.000 0.384 31 T N 5.921 120.480 114.554 0.008 0.000 2.863 31 T HA 0.659 5.009 4.350 0.000 0.000 0.285 31 T C -0.380 174.311 174.700 -0.015 0.000 1.009 31 T CA -0.657 61.436 62.100 -0.010 0.000 0.989 31 T CB 0.825 69.690 68.868 -0.004 0.000 1.004 31 T HN 0.656 nan 8.240 nan 0.000 0.455 32 I N -1.279 119.271 120.570 -0.033 0.000 3.074 32 I HA 0.767 4.937 4.170 0.000 0.000 0.310 32 I C -0.916 175.180 176.117 -0.036 0.000 1.153 32 I CA -0.984 60.297 61.300 -0.032 0.000 0.993 32 I CB 2.580 40.547 38.000 -0.055 0.000 1.237 32 I HN 0.358 nan 8.210 nan 0.000 0.443 33 T N 3.017 117.555 114.554 -0.026 0.000 2.779 33 T HA 0.656 5.006 4.350 0.000 0.000 0.280 33 T C 0.185 174.873 174.700 -0.019 0.000 0.987 33 T CA -0.355 61.727 62.100 -0.030 0.000 0.966 33 T CB 1.409 70.267 68.868 -0.017 0.000 0.933 33 T HN 0.829 nan 8.240 nan 0.000 0.442 34 A N 3.383 126.183 122.820 -0.033 0.000 2.466 34 A HA 0.405 4.725 4.320 0.000 0.000 0.238 34 A C 0.423 178.080 177.584 0.123 0.000 1.074 34 A CA -0.259 51.792 52.037 0.024 0.000 0.774 34 A CB 0.236 19.243 19.000 0.012 0.000 1.015 34 A HN 0.687 nan 8.150 nan 0.000 0.498 35 E N 1.095 121.395 120.200 0.167 0.000 2.204 35 E HA 0.379 4.729 4.350 0.000 0.000 0.276 35 E C -2.563 174.196 176.600 0.265 0.000 0.974 35 E CA -1.932 54.582 56.400 0.190 0.000 0.815 35 E CB 1.089 30.859 29.700 0.117 0.000 1.119 35 E HN 0.320 nan 8.360 nan 0.000 0.393 36 P HA -0.042 nan 4.420 nan 0.000 0.267 36 P C -0.215 177.115 177.300 0.050 0.000 1.205 36 P CA 0.276 63.352 63.100 -0.041 0.000 0.765 36 P CB 0.458 32.127 31.700 -0.052 0.000 0.828 37 W N 5.664 126.832 121.300 -0.221 0.000 3.033 37 W HA 0.402 5.062 4.660 0.000 0.000 0.250 37 W C -0.886 175.547 176.519 -0.142 0.000 1.105 37 W CA 0.503 57.769 57.345 -0.131 0.000 1.655 37 W CB 0.356 29.761 29.460 -0.091 0.000 1.001 37 W HN 0.172 nan 8.180 nan 0.000 0.653 38 L N 1.513 122.626 121.223 -0.183 0.000 2.614 38 L HA 0.317 4.657 4.340 0.000 0.000 0.264 38 L C -1.028 175.696 176.870 -0.243 0.000 0.940 38 L CA -0.722 53.910 54.840 -0.347 0.000 0.903 38 L CB 1.519 43.239 42.059 -0.564 0.000 1.306 38 L HN -0.005 nan 8.230 nan 0.000 0.410 39 E N 4.630 124.690 120.200 -0.233 0.000 2.180 39 E HA 0.202 4.553 4.350 0.000 0.000 0.283 39 E C 0.451 176.928 176.600 -0.206 0.000 1.061 39 E CA -0.492 55.790 56.400 -0.197 0.000 0.861 39 E CB 0.758 30.364 29.700 -0.156 0.000 1.056 39 E HN 0.678 nan 8.360 nan 0.000 0.407 40 I N 2.368 122.804 120.570 -0.223 0.000 2.406 40 I HA -0.039 4.132 4.170 0.000 0.000 0.249 40 I C 1.114 177.079 176.117 -0.252 0.000 1.122 40 I CA 0.874 61.984 61.300 -0.316 0.000 1.431 40 I CB -0.581 37.157 38.000 -0.436 0.000 1.087 40 I HN 0.369 nan 8.210 nan 0.000 0.424 41 S N -0.780 114.823 115.700 -0.161 0.000 2.552 41 S HA 0.327 4.797 4.470 0.000 0.000 0.272 41 S C 0.241 174.811 174.600 -0.051 0.000 1.150 41 S CA -0.661 57.486 58.200 -0.089 0.000 0.849 41 S CB 1.398 64.565 63.200 -0.056 0.000 1.113 41 S HN 0.092 nan 8.310 nan 0.000 0.458 42 K N 0.927 121.310 120.400 -0.028 0.000 2.361 42 K HA 0.174 4.494 4.320 0.000 0.000 0.196 42 K C 0.249 176.855 176.600 0.011 0.000 1.039 42 K CA 0.400 56.680 56.287 -0.012 0.000 1.001 42 K CB 0.084 32.577 32.500 -0.012 0.000 0.795 42 K HN 0.374 nan 8.250 nan 0.000 0.495 43 K N 0.596 121.008 120.400 0.019 0.000 2.090 43 K HA 0.194 4.515 4.320 0.000 0.000 0.250 43 K C 0.277 176.910 176.600 0.055 0.000 1.004 43 K CA -0.504 55.808 56.287 0.042 0.000 0.919 43 K CB 1.106 33.636 32.500 0.051 0.000 1.045 43 K HN -0.013 nan 8.250 nan 0.000 0.471 44 G N 1.865 110.713 108.800 0.079 0.000 2.356 44 G HA2 0.404 4.364 3.960 0.000 0.000 0.300 44 G HA3 0.404 4.364 3.960 0.000 0.000 0.300 44 G C -0.598 174.381 174.900 0.132 0.000 1.107 44 G CA -0.416 44.746 45.100 0.103 0.000 0.960 44 G HN 0.301 nan 8.290 nan 0.000 0.418 45 L N 1.591 122.881 121.223 0.113 0.000 2.386 45 L HA 0.344 4.684 4.340 0.000 0.000 0.271 45 L C 0.082 176.997 176.870 0.074 0.000 0.993 45 L CA -1.043 53.867 54.840 0.116 0.000 0.819 45 L CB 2.628 44.750 42.059 0.105 0.000 1.294 45 L HN 0.442 nan 8.230 nan 0.000 0.414 46 Q N 3.194 122.987 119.800 -0.012 0.000 2.837 46 Q HA 0.293 4.633 4.340 0.000 0.000 0.235 46 Q C -0.757 175.183 176.000 -0.100 0.000 1.348 46 Q CA 0.016 55.738 55.803 -0.135 0.000 0.990 46 Q CB -0.232 28.108 28.738 -0.663 0.000 1.570 46 Q HN 0.440 nan 8.270 nan 0.000 0.575 47 L N 2.092 123.315 121.223 -0.001 0.000 2.514 47 L HA 0.176 4.516 4.340 0.000 0.000 0.280 47 L C 0.644 177.521 176.870 0.012 0.000 1.223 47 L CA 0.572 55.421 54.840 0.015 0.000 0.864 47 L CB 0.254 42.325 42.059 0.021 0.000 1.118 47 L HN 0.549 nan 8.230 nan 0.000 0.494 48 E N 0.548 120.746 120.200 -0.003 0.000 2.432 48 E HA 0.254 4.604 4.350 0.000 0.000 0.279 48 E C -0.214 176.325 176.600 -0.102 0.000 1.099 48 E CA 0.109 56.503 56.400 -0.010 0.000 0.859 48 E CB 1.825 31.504 29.700 -0.035 0.000 1.402 48 E HN 0.643 nan 8.360 nan 0.000 0.451 49 G N 1.526 110.184 108.800 -0.236 0.000 2.338 49 G HA2 -0.259 3.701 3.960 0.000 0.000 0.296 49 G HA3 -0.259 3.701 3.960 0.000 0.000 0.296 49 G C 0.120 174.770 174.900 -0.415 0.000 1.040 49 G CA 0.800 45.658 45.100 -0.403 0.000 1.004 49 G HN 0.193 nan 8.290 nan 0.000 0.509 50 L N 0.099 120.965 121.223 -0.594 0.000 2.490 50 L HA 0.336 4.676 4.340 0.000 0.000 0.274 50 L C 0.830 177.586 176.870 -0.191 0.000 1.201 50 L CA 0.083 54.742 54.840 -0.302 0.000 0.869 50 L CB 0.637 42.589 42.059 -0.177 0.000 1.123 50 L HN 0.427 nan 8.230 nan 0.000 0.484 51 N N 2.224 120.846 118.700 -0.130 0.000 2.666 51 N HA 0.290 5.030 4.740 0.000 0.000 0.260 51 N C -1.600 173.944 175.510 0.057 0.000 1.077 51 N CA -0.527 52.557 53.050 0.058 0.000 1.026 51 N CB 1.321 39.852 38.487 0.073 0.000 1.653 51 N HN 0.180 nan 8.380 nan 0.000 0.533 52 F N 1.478 121.584 119.950 0.259 0.000 2.397 52 F HA 0.265 4.792 4.527 0.000 0.000 0.331 52 F C 1.059 177.020 175.800 0.268 0.000 1.090 52 F CA -0.409 57.780 58.000 0.314 0.000 1.065 52 F CB 0.822 40.039 39.000 0.361 0.000 1.184 52 F HN 0.428 nan 8.300 nan 0.000 0.499 53 D N 0.837 121.528 120.400 0.485 0.000 2.451 53 D HA 0.175 4.815 4.640 0.000 0.000 0.259 53 D C 1.179 177.655 176.300 0.294 0.000 1.201 53 D CA -0.685 53.494 54.000 0.299 0.000 1.028 53 D CB 0.444 41.486 40.800 0.402 0.000 1.095 53 D HN 0.528 nan 8.370 nan 0.000 0.539 54 R N -1.100 119.490 120.500 0.150 0.000 2.170 54 R HA -0.187 4.153 4.340 0.000 0.000 0.242 54 R C 0.930 177.391 176.300 0.269 0.000 1.145 54 R CA 1.342 57.574 56.100 0.221 0.000 0.984 54 R CB 0.015 30.372 30.300 0.095 0.000 0.869 54 R HN 0.353 nan 8.270 nan 0.000 0.455 55 Q N -1.044 118.896 119.800 0.233 0.000 2.320 55 Q HA 0.186 4.526 4.340 0.000 0.000 0.201 55 Q C 0.661 176.789 176.000 0.213 0.000 0.910 55 Q CA 0.722 56.638 55.803 0.189 0.000 0.946 55 Q CB 0.900 29.730 28.738 0.153 0.000 1.062 55 Q HN 0.551 nan 8.270 nan 0.000 0.503 56 G N -0.212 108.773 108.800 0.308 0.000 2.155 56 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 56 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 56 G C -0.030 175.122 174.900 0.420 0.000 0.983 56 G CA 0.006 45.299 45.100 0.323 0.000 0.676 56 G HN 0.221 nan 8.290 nan 0.000 0.528 57 Q N -0.683 119.319 119.800 0.336 0.000 2.259 57 Q HA 0.613 4.953 4.340 0.000 0.000 0.246 57 Q C 0.180 176.241 176.000 0.101 0.000 0.920 57 Q CA -0.792 55.120 55.803 0.181 0.000 0.895 57 Q CB 1.846 30.589 28.738 0.009 0.000 1.220 57 Q HN 0.453 nan 8.270 nan 0.000 0.439 58 L N 2.472 123.616 121.223 -0.132 0.000 2.275 58 L HA 0.443 4.783 4.340 0.000 0.000 0.288 58 L C -1.369 175.248 176.870 -0.422 0.000 1.046 58 L CA 0.063 54.614 54.840 -0.481 0.000 0.805 58 L CB 0.180 41.950 42.059 -0.482 0.000 1.193 58 L HN 0.373 nan 8.230 nan 0.000 0.426 59 F N 5.902 125.722 119.950 -0.216 0.000 2.492 59 F HA 0.778 5.305 4.527 0.000 0.000 0.327 59 F C 0.077 175.805 175.800 -0.119 0.000 1.079 59 F CA -0.355 57.591 58.000 -0.090 0.000 0.967 59 F CB 1.718 40.693 39.000 -0.041 0.000 1.169 59 F HN 0.560 nan 8.300 nan 0.000 0.472 60 L N 1.178 122.500 121.223 0.165 0.000 3.064 60 L HA 0.887 5.227 4.340 0.000 0.000 0.282 60 L C -2.048 174.915 176.870 0.156 0.000 1.045 60 L CA -1.291 53.600 54.840 0.084 0.000 0.986 60 L CB 1.952 44.032 42.059 0.034 0.000 1.571 60 L HN 0.513 nan 8.230 nan 0.000 0.377 61 L N -1.744 119.553 121.223 0.123 0.000 2.828 61 L HA 0.902 5.242 4.340 0.000 0.000 0.264 61 L C -1.729 175.215 176.870 0.124 0.000 1.106 61 L CA -0.391 54.505 54.840 0.093 0.000 0.955 61 L CB 1.162 43.175 42.059 -0.076 0.000 1.558 61 L HN 0.856 nan 8.230 nan 0.000 0.386 62 D N -1.650 118.790 120.400 0.067 0.000 2.646 62 D HA 0.582 5.222 4.640 0.000 0.000 0.245 62 D C 0.338 176.578 176.300 -0.101 0.000 1.099 62 D CA -0.818 53.191 54.000 0.015 0.000 0.849 62 D CB 2.157 43.032 40.800 0.125 0.000 1.448 62 D HN 0.323 nan 8.370 nan 0.000 0.489 63 V N 1.334 121.092 119.914 -0.260 0.000 2.261 63 V HA -0.204 3.916 4.120 0.000 0.000 0.246 63 V C 1.605 177.619 176.094 -0.133 0.000 1.047 63 V CA 1.352 63.473 62.300 -0.298 0.000 1.015 63 V CB -0.867 30.632 31.823 -0.540 0.000 0.642 63 V HN 0.586 nan 8.190 nan 0.000 0.446 64 F N 0.470 120.471 119.950 0.085 0.000 2.325 64 F HA 0.011 4.538 4.527 0.000 0.000 0.299 64 F C 2.344 178.168 175.800 0.041 0.000 1.090 64 F CA 0.771 58.818 58.000 0.079 0.000 1.392 64 F CB -0.626 38.434 39.000 0.100 0.000 1.053 64 F HN 0.260 nan 8.300 nan 0.000 0.521 65 E N -1.250 119.045 120.200 0.158 0.000 2.413 65 E HA 0.223 4.573 4.350 0.000 0.000 0.203 65 E C 1.689 178.289 176.600 0.001 0.000 0.957 65 E CA 0.524 56.972 56.400 0.081 0.000 0.950 65 E CB 0.247 29.994 29.700 0.079 0.000 0.957 65 E HN 0.306 nan 8.360 nan 0.000 0.497 66 G N 2.547 111.328 108.800 -0.031 0.000 2.143 66 G HA2 -0.222 3.738 3.960 0.000 0.000 0.248 66 G HA3 -0.222 3.738 3.960 0.000 0.000 0.248 66 G C -0.080 174.702 174.900 -0.197 0.000 0.991 66 G CA -0.038 45.007 45.100 -0.092 0.000 0.689 66 G HN 0.116 nan 8.290 nan 0.000 0.522 67 N N 0.308 118.855 118.700 -0.255 0.000 2.492 67 N HA 0.327 5.067 4.740 0.000 0.000 0.260 67 N C 0.377 175.447 175.510 -0.734 0.000 1.215 67 N CA 0.227 52.955 53.050 -0.537 0.000 0.923 67 N CB 0.797 38.854 38.487 -0.717 0.000 1.092 67 N HN 0.136 nan 8.380 nan 0.000 0.448 68 I N 3.050 123.132 120.570 -0.814 0.000 2.354 68 I HA 0.359 4.529 4.170 0.000 0.000 0.292 68 I C -0.240 175.512 176.117 -0.609 0.000 0.989 68 I CA -0.425 60.478 61.300 -0.662 0.000 1.188 68 I CB 0.152 37.585 38.000 -0.944 0.000 1.342 68 I HN 0.230 nan 8.210 nan 0.000 0.457 69 F N 4.738 124.656 119.950 -0.054 0.000 2.492 69 F HA 0.530 5.057 4.527 0.000 0.000 0.327 69 F C 0.419 176.164 175.800 -0.093 0.000 1.079 69 F CA -0.829 57.137 58.000 -0.055 0.000 0.967 69 F CB 1.735 40.690 39.000 -0.075 0.000 1.169 69 F HN 0.269 nan 8.300 nan 0.000 0.472 70 K N 3.836 124.236 120.400 -0.000 0.000 2.502 70 K HA 0.644 4.964 4.320 0.000 0.000 0.254 70 K C -1.582 174.886 176.600 -0.221 0.000 0.947 70 K CA -0.281 55.771 56.287 -0.393 0.000 0.834 70 K CB 1.085 33.296 32.500 -0.482 0.000 1.112 70 K HN 0.677 nan 8.250 nan 0.000 0.427 71 I N 2.910 123.338 120.570 -0.236 0.000 2.493 71 I HA 0.215 4.385 4.170 0.000 0.000 0.298 71 I C -0.187 175.887 176.117 -0.071 0.000 0.998 71 I CA -1.081 60.147 61.300 -0.121 0.000 1.137 71 I CB 1.787 39.743 38.000 -0.073 0.000 1.310 71 I HN 0.561 nan 8.210 nan 0.000 0.445 72 N N 7.427 126.101 118.700 -0.043 0.000 2.437 72 N HA 0.237 4.977 4.740 0.000 0.000 0.243 72 N C -2.102 173.443 175.510 0.058 0.000 1.041 72 N CA -1.875 51.182 53.050 0.012 0.000 0.940 72 N CB 1.766 40.247 38.487 -0.010 0.000 1.133 72 N HN 0.236 nan 8.380 nan 0.000 0.506 73 P HA -0.111 nan 4.420 nan 0.000 0.219 73 P C 0.826 178.262 177.300 0.227 0.000 1.146 73 P CA 1.078 64.405 63.100 0.380 0.000 0.808 73 P CB 0.512 32.502 31.700 0.483 0.000 0.779 74 E N -0.800 119.473 120.200 0.121 0.000 2.060 74 E HA -0.092 4.258 4.350 0.000 0.000 0.189 74 E C 1.655 178.255 176.600 0.000 0.000 0.974 74 E CA 1.608 58.050 56.400 0.069 0.000 0.808 74 E CB -0.189 29.546 29.700 0.058 0.000 0.768 74 E HN 0.207 nan 8.360 nan 0.000 0.453 75 T N -1.865 112.675 114.554 -0.023 0.000 3.067 75 T HA 0.102 4.452 4.350 0.000 0.000 0.257 75 T C 0.734 175.365 174.700 -0.115 0.000 1.105 75 T CA 0.202 62.268 62.100 -0.057 0.000 1.104 75 T CB 0.254 69.098 68.868 -0.040 0.000 0.925 75 T HN 0.012 nan 8.240 nan 0.000 0.498 76 K N 0.550 120.855 120.400 -0.157 0.000 3.446 76 K HA -0.157 4.163 4.320 0.000 0.000 0.312 76 K C 0.004 176.488 176.600 -0.193 0.000 1.329 76 K CA 0.868 56.995 56.287 -0.268 0.000 0.935 76 K CB -2.103 30.190 32.500 -0.345 0.000 1.281 76 K HN 0.837 nan 8.250 nan 0.000 0.457 77 E N 0.874 121.002 120.200 -0.121 0.000 2.384 77 E HA 0.235 4.585 4.350 0.000 0.000 0.266 77 E C -0.314 176.233 176.600 -0.089 0.000 1.012 77 E CA -0.036 56.310 56.400 -0.090 0.000 0.901 77 E CB 0.451 30.118 29.700 -0.056 0.000 0.967 77 E HN 0.196 nan 8.360 nan 0.000 0.435 78 I N 4.690 125.215 120.570 -0.075 0.000 2.378 78 I HA 0.324 4.494 4.170 0.000 0.000 0.291 78 I C -0.047 176.079 176.117 0.014 0.000 0.992 78 I CA -0.630 60.640 61.300 -0.048 0.000 1.154 78 I CB 1.548 39.499 38.000 -0.082 0.000 1.315 78 I HN 0.365 nan 8.210 nan 0.000 0.448 79 K N 4.943 125.372 120.400 0.049 0.000 2.385 79 K HA 0.553 4.873 4.320 0.000 0.000 0.248 79 K C -0.562 176.114 176.600 0.127 0.000 0.955 79 K CA -1.100 55.229 56.287 0.070 0.000 0.816 79 K CB 2.487 35.007 32.500 0.034 0.000 1.250 79 K HN 0.282 nan 8.250 nan 0.000 0.434 80 R N 2.930 123.479 120.500 0.082 0.000 2.477 80 R HA 0.224 4.565 4.340 0.000 0.000 0.285 80 R C -2.182 174.119 176.300 0.002 0.000 1.415 80 R CA -1.953 54.133 56.100 -0.023 0.000 1.446 80 R CB 0.257 30.521 30.300 -0.059 0.000 1.110 80 R HN 0.466 nan 8.270 nan 0.000 0.590 81 P HA -0.134 nan 4.420 nan 0.000 0.214 81 P C -0.074 177.424 177.300 0.329 0.000 1.169 81 P CA 1.515 64.761 63.100 0.243 0.000 0.908 81 P CB 0.072 32.037 31.700 0.441 0.000 0.791 82 F N -5.253 114.681 119.950 -0.028 0.000 2.831 82 F HA 0.646 5.173 4.527 0.000 0.000 0.318 82 F C -1.704 174.052 175.800 -0.073 0.000 1.174 82 F CA -1.836 56.139 58.000 -0.041 0.000 0.918 82 F CB 0.420 39.410 39.000 -0.016 0.000 1.364 82 F HN -0.457 nan 8.300 nan 0.000 0.475 83 V N 1.171 121.083 119.914 -0.003 0.000 2.604 83 V HA 0.559 4.679 4.120 0.000 0.000 0.305 83 V C -0.066 176.035 176.094 0.013 0.000 1.043 83 V CA -0.898 61.326 62.300 -0.127 0.000 0.888 83 V CB 1.475 33.258 31.823 -0.067 0.000 0.995 83 V HN 1.001 nan 8.190 nan 0.000 0.429 84 S N 2.534 118.202 115.700 -0.053 0.000 2.549 84 S HA 0.033 4.503 4.470 0.000 0.000 0.286 84 S C 1.177 175.747 174.600 -0.049 0.000 1.314 84 S CA -0.138 58.090 58.200 0.047 0.000 1.062 84 S CB 0.109 63.319 63.200 0.016 0.000 0.865 84 S HN 0.963 nan 8.310 nan 0.000 0.498 85 H N 2.888 121.791 119.070 -0.278 0.000 2.539 85 H HA 0.389 4.945 4.556 0.000 0.000 0.269 85 H C -0.308 174.814 175.328 -0.344 0.000 0.980 85 H CA -0.269 55.603 56.048 -0.294 0.000 1.152 85 H CB 0.046 29.601 29.762 -0.345 0.000 1.407 85 H HN 0.276 nan 8.280 nan 0.000 0.564 86 K N 1.462 121.361 120.400 -0.834 0.000 2.207 86 K HA 0.563 4.884 4.320 0.000 0.000 0.255 86 K C -0.222 176.125 176.600 -0.422 0.000 0.941 86 K CA -0.737 55.058 56.287 -0.821 0.000 0.825 86 K CB 2.672 34.210 32.500 -1.603 0.000 1.119 86 K HN 0.237 nan 8.250 nan 0.000 0.430 87 A N 2.907 125.569 122.820 -0.264 0.000 2.462 87 A HA 0.129 4.449 4.320 0.000 0.000 0.243 87 A C 0.210 177.760 177.584 -0.057 0.000 1.076 87 A CA -0.055 51.905 52.037 -0.129 0.000 0.773 87 A CB -0.276 18.650 19.000 -0.123 0.000 1.010 87 A HN 0.859 nan 8.150 nan 0.000 0.493 88 N N 0.038 118.724 118.700 -0.024 0.000 2.696 88 N HA -0.110 4.630 4.740 0.000 0.000 0.256 88 N C -2.598 172.943 175.510 0.051 0.000 1.031 88 N CA 1.112 54.181 53.050 0.032 0.000 0.730 88 N CB -1.490 36.984 38.487 -0.021 0.000 0.894 88 N HN 0.595 nan 8.380 nan 0.000 0.544 89 P HA 0.193 nan 4.420 nan 0.000 0.271 89 P C 0.123 177.400 177.300 -0.038 0.000 1.218 89 P CA -0.064 63.061 63.100 0.042 0.000 0.780 89 P CB 1.250 32.957 31.700 0.012 0.000 0.901 90 A N 1.472 124.255 122.820 -0.062 0.000 2.548 90 A HA 0.631 4.951 4.320 0.000 0.000 0.236 90 A C 0.485 178.022 177.584 -0.079 0.000 1.246 90 A CA 0.444 52.418 52.037 -0.105 0.000 0.993 90 A CB 0.223 19.117 19.000 -0.177 0.000 1.209 90 A HN 0.708 nan 8.150 nan 0.000 0.570 91 A N -0.354 122.416 122.820 -0.083 0.000 2.604 91 A HA 0.710 5.031 4.320 0.000 0.000 0.295 91 A C -1.584 175.934 177.584 -0.110 0.000 1.067 91 A CA -0.312 51.678 52.037 -0.078 0.000 0.683 91 A CB 0.730 19.722 19.000 -0.014 0.000 1.281 91 A HN 0.284 nan 8.150 nan 0.000 0.407 92 I N 1.151 121.658 120.570 -0.104 0.000 2.447 92 I HA 0.444 4.614 4.170 0.000 0.000 0.287 92 I C -0.755 175.340 176.117 -0.037 0.000 1.023 92 I CA -0.654 60.593 61.300 -0.089 0.000 1.083 92 I CB 2.218 40.173 38.000 -0.076 0.000 1.245 92 I HN 0.477 nan 8.210 nan 0.000 0.434 93 K N 6.501 126.899 120.400 -0.004 0.000 2.463 93 K HA 0.603 4.923 4.320 0.000 0.000 0.255 93 K C -0.874 175.846 176.600 0.201 0.000 0.942 93 K CA -0.303 56.027 56.287 0.071 0.000 0.814 93 K CB 1.707 34.170 32.500 -0.061 0.000 1.122 93 K HN 0.443 nan 8.250 nan 0.000 0.425 94 I N 3.420 124.087 120.570 0.162 0.000 2.395 94 I HA 0.154 4.324 4.170 0.000 0.000 0.289 94 I C 0.719 176.900 176.117 0.107 0.000 1.023 94 I CA -0.702 60.669 61.300 0.119 0.000 1.350 94 I CB 0.717 38.702 38.000 -0.024 0.000 1.409 94 I HN 0.535 nan 8.210 nan 0.000 0.507 95 H N 6.368 125.418 119.070 -0.033 0.000 2.607 95 H HA 0.086 4.642 4.556 0.000 0.000 0.367 95 H C 0.781 175.879 175.328 -0.383 0.000 1.181 95 H CA 0.196 56.051 56.048 -0.321 0.000 1.402 95 H CB 1.293 30.962 29.762 -0.155 0.000 1.474 95 H HN 0.611 nan 8.280 nan 0.000 0.596 96 K N 1.177 121.117 120.400 -0.767 0.000 2.152 96 K HA -0.165 4.155 4.320 0.000 0.000 0.206 96 K C 0.654 177.159 176.600 -0.159 0.000 1.048 96 K CA 1.943 57.777 56.287 -0.755 0.000 0.933 96 K CB -0.023 31.704 32.500 -1.287 0.000 0.721 96 K HN 0.636 nan 8.250 nan 0.000 0.447 97 D N -1.543 118.977 120.400 0.200 0.000 2.336 97 D HA 0.047 4.687 4.640 0.000 0.000 0.229 97 D C 1.047 177.356 176.300 0.014 0.000 1.061 97 D CA 0.773 54.799 54.000 0.044 0.000 0.875 97 D CB 0.308 41.092 40.800 -0.027 0.000 0.904 97 D HN 0.411 nan 8.370 nan 0.000 0.525 98 G N 0.017 108.829 108.800 0.020 0.000 2.234 98 G HA2 -0.319 3.642 3.960 0.000 0.000 0.235 98 G HA3 -0.319 3.642 3.960 0.000 0.000 0.235 98 G C 0.461 175.377 174.900 0.026 0.000 0.997 98 G CA -0.120 44.986 45.100 0.009 0.000 0.623 98 G HN 0.459 nan 8.290 nan 0.000 0.514 99 R N -0.291 120.262 120.500 0.087 0.000 2.694 99 R HA 0.463 4.803 4.340 0.000 0.000 0.268 99 R C -0.192 176.223 176.300 0.192 0.000 1.061 99 R CA -0.179 55.991 56.100 0.116 0.000 1.133 99 R CB 0.327 30.736 30.300 0.182 0.000 1.020 99 R HN 0.146 nan 8.270 nan 0.000 0.475 100 L N 3.411 124.677 121.223 0.071 0.000 2.282 100 L HA 0.307 4.648 4.340 0.000 0.000 0.288 100 L C -0.745 176.174 176.870 0.082 0.000 1.033 100 L CA 0.219 55.087 54.840 0.047 0.000 0.807 100 L CB 0.737 42.734 42.059 -0.102 0.000 1.209 100 L HN 0.363 nan 8.230 nan 0.000 0.423 101 F N 3.344 123.223 119.950 -0.118 0.000 2.404 101 F HA 0.478 5.005 4.527 0.000 0.000 0.354 101 F C 0.093 175.667 175.800 -0.376 0.000 1.122 101 F CA -0.755 57.098 58.000 -0.246 0.000 1.080 101 F CB 1.445 40.305 39.000 -0.232 0.000 1.131 101 F HN 0.011 nan 8.300 nan 0.000 0.471 102 V N 3.694 123.285 119.914 -0.538 0.000 2.357 102 V HA 0.280 4.400 4.120 0.000 0.000 0.284 102 V C -0.318 175.536 176.094 -0.399 0.000 1.018 102 V CA -0.892 61.058 62.300 -0.583 0.000 0.841 102 V CB 1.181 32.361 31.823 -1.072 0.000 0.991 102 V HN 0.800 nan 8.190 nan 0.000 0.437 103 C N 6.278 125.444 119.300 -0.224 0.000 2.435 103 C HA 0.704 5.164 4.460 0.000 0.000 0.375 103 C C -0.158 174.809 174.990 -0.039 0.000 1.281 103 C CA -0.707 58.204 59.018 -0.180 0.000 1.963 103 C CB -0.711 26.928 27.740 -0.169 0.000 2.490 103 C HN 0.874 nan 8.230 nan 0.000 0.557 104 Y N 0.263 120.482 120.300 -0.135 0.000 2.545 104 Y HA 0.669 5.219 4.550 0.000 0.000 0.348 104 Y C -0.061 175.801 175.900 -0.063 0.000 1.002 104 Y CA -1.476 56.571 58.100 -0.089 0.000 1.039 104 Y CB 0.462 38.894 38.460 -0.047 0.000 1.271 104 Y HN 0.435 nan 8.280 nan 0.000 0.467 105 L N 2.588 123.851 121.223 0.067 0.000 2.477 105 L HA 0.328 4.668 4.340 0.000 0.000 0.220 105 L C 1.590 178.459 176.870 -0.002 0.000 1.106 105 L CA 0.577 55.449 54.840 0.052 0.000 0.851 105 L CB -0.590 41.588 42.059 0.197 0.000 0.994 105 L HN 1.207 nan 8.230 nan 0.000 0.462 106 G N 2.182 111.007 108.800 0.040 0.000 2.583 106 G HA2 -0.433 3.527 3.960 0.000 0.000 0.292 106 G HA3 -0.433 3.527 3.960 0.000 0.000 0.292 106 G C 0.414 175.129 174.900 -0.309 0.000 1.203 106 G CA 0.533 45.619 45.100 -0.024 0.000 0.987 106 G HN 0.522 nan 8.290 nan 0.000 0.554 107 D N 0.441 120.727 120.400 -0.189 0.000 2.319 107 D HA 0.286 4.926 4.640 0.000 0.000 0.230 107 D C 1.373 177.628 176.300 -0.076 0.000 1.094 107 D CA 0.679 54.554 54.000 -0.209 0.000 0.856 107 D CB -0.559 40.214 40.800 -0.044 0.000 0.915 107 D HN 0.941 nan 8.370 nan 0.000 0.517 108 F N -0.961 119.066 119.950 0.129 0.000 2.748 108 F HA -0.339 4.188 4.527 0.000 0.000 0.370 108 F C 1.619 177.504 175.800 0.140 0.000 0.620 108 F CA 1.029 59.127 58.000 0.163 0.000 1.233 108 F CB -1.246 37.856 39.000 0.169 0.000 1.708 108 F HN 0.115 nan 8.300 nan 0.000 0.298 109 K N -0.382 120.159 120.400 0.235 0.000 2.312 109 K HA 0.227 4.547 4.320 0.000 0.000 0.206 109 K C 1.575 178.243 176.600 0.113 0.000 1.121 109 K CA 1.172 57.557 56.287 0.163 0.000 0.923 109 K CB 0.462 33.034 32.500 0.120 0.000 1.162 109 K HN 0.258 nan 8.250 nan 0.000 0.478 110 S N -0.821 114.926 115.700 0.078 0.000 2.506 110 S HA -0.060 4.410 4.470 0.000 0.000 0.255 110 S C 0.896 175.504 174.600 0.012 0.000 0.976 110 S CA -0.057 58.164 58.200 0.036 0.000 1.493 110 S CB -0.091 63.110 63.200 0.003 0.000 1.241 110 S HN 0.155 nan 8.310 nan 0.000 0.655 111 T N 0.525 115.093 114.554 0.023 0.000 3.393 111 T HA 0.543 4.893 4.350 0.000 0.000 0.248 111 T C 0.836 175.562 174.700 0.043 0.000 0.992 111 T CA 0.260 62.377 62.100 0.027 0.000 0.929 111 T CB -0.239 68.647 68.868 0.030 0.000 1.065 111 T HN 0.574 nan 8.240 nan 0.000 0.597 112 G N -0.711 108.064 108.800 -0.042 0.000 2.535 112 G HA2 0.729 4.689 3.960 0.000 0.000 0.303 112 G HA3 0.729 4.689 3.960 0.000 0.000 0.303 112 G C -0.013 174.556 174.900 -0.551 0.000 1.237 112 G CA -0.362 44.575 45.100 -0.272 0.000 0.986 112 G HN 0.764 nan 8.290 nan 0.000 0.494 113 G N -1.665 106.375 108.800 -1.267 0.000 2.364 113 G HA2 0.451 4.411 3.960 0.000 0.000 0.286 113 G HA3 0.451 4.411 3.960 0.000 0.000 0.286 113 G C -1.789 172.535 174.900 -0.960 0.000 1.241 113 G CA -0.726 43.836 45.100 -0.896 0.000 0.887 113 G HN 0.775 nan 8.290 nan 0.000 0.484 114 I N 0.916 121.270 120.570 -0.360 0.000 2.571 114 I HA 0.517 4.687 4.170 0.000 0.000 0.289 114 I C -0.932 175.223 176.117 0.064 0.000 1.115 114 I CA -0.711 60.489 61.300 -0.167 0.000 1.045 114 I CB 2.073 39.898 38.000 -0.292 0.000 1.238 114 I HN 0.625 nan 8.210 nan 0.000 0.424 115 F N 4.576 124.546 119.950 0.033 0.000 2.598 115 F HA 0.996 5.523 4.527 0.000 0.000 0.327 115 F C -0.525 175.110 175.800 -0.274 0.000 1.057 115 F CA -0.816 57.139 58.000 -0.076 0.000 0.957 115 F CB 1.498 40.522 39.000 0.039 0.000 1.278 115 F HN 0.407 nan 8.300 nan 0.000 0.484 116 A N 1.377 124.101 122.820 -0.160 0.000 2.384 116 A HA 1.024 5.344 4.320 0.000 0.000 0.312 116 A C -1.066 176.495 177.584 -0.038 0.000 1.113 116 A CA -0.296 51.467 52.037 -0.456 0.000 0.779 116 A CB 1.248 19.638 19.000 -1.017 0.000 1.307 116 A HN 1.997 nan 8.150 nan 0.000 0.436 117 A N -0.182 122.594 122.820 -0.073 0.000 2.566 117 A HA 0.801 5.121 4.320 0.000 0.000 0.290 117 A C -0.012 177.500 177.584 -0.120 0.000 1.071 117 A CA 0.142 52.136 52.037 -0.071 0.000 0.658 117 A CB 0.123 19.105 19.000 -0.030 0.000 1.285 117 A HN 2.084 nan 8.150 nan 0.000 0.427 118 T N -1.586 112.860 114.554 -0.180 0.000 2.788 118 T HA 0.387 4.737 4.350 0.000 0.000 0.287 118 T C 0.962 175.554 174.700 -0.179 0.000 1.007 118 T CA 0.528 62.543 62.100 -0.142 0.000 1.005 118 T CB 0.660 69.452 68.868 -0.126 0.000 1.012 118 T HN 0.966 nan 8.240 nan 0.000 0.530 119 E N 0.525 120.679 120.200 -0.077 0.000 2.401 119 E HA -0.161 4.189 4.350 0.000 0.000 0.199 119 E C 1.034 177.716 176.600 0.137 0.000 1.023 119 E CA 0.792 57.221 56.400 0.049 0.000 0.859 119 E CB -0.270 29.535 29.700 0.175 0.000 0.780 119 E HN 0.546 nan 8.360 nan 0.000 0.523 120 N N 0.261 118.904 118.700 -0.094 0.000 2.236 120 N HA 0.071 4.811 4.740 0.000 0.000 0.196 120 N C 0.865 176.082 175.510 -0.490 0.000 1.114 120 N CA 0.821 53.806 53.050 -0.109 0.000 0.859 120 N CB 1.353 39.806 38.487 -0.057 0.000 0.982 120 N HN 0.426 nan 8.380 nan 0.000 0.493 121 G N 0.939 109.064 108.800 -1.125 0.000 2.141 121 G HA2 -0.192 3.768 3.960 0.000 0.000 0.231 121 G HA3 -0.192 3.768 3.960 0.000 0.000 0.231 121 G C -0.400 174.130 174.900 -0.617 0.000 0.984 121 G CA -0.146 44.065 45.100 -1.481 0.000 0.660 121 G HN 0.253 nan 8.290 nan 0.000 0.525 122 D N 0.496 120.651 120.400 -0.409 0.000 2.387 122 D HA 0.406 5.046 4.640 0.000 0.000 0.255 122 D C 0.851 177.022 176.300 -0.215 0.000 1.081 122 D CA -0.291 53.555 54.000 -0.256 0.000 0.994 122 D CB 0.298 40.993 40.800 -0.175 0.000 1.127 122 D HN 0.115 nan 8.370 nan 0.000 0.513 123 N N 0.260 118.860 118.700 -0.166 0.000 2.714 123 N HA -0.186 4.554 4.740 0.000 0.000 0.253 123 N C -0.416 175.014 175.510 -0.133 0.000 1.024 123 N CA 0.347 53.319 53.050 -0.129 0.000 0.726 123 N CB -1.482 36.945 38.487 -0.099 0.000 0.908 123 N HN 0.420 nan 8.380 nan 0.000 0.542 124 L N 0.546 121.662 121.223 -0.178 0.000 2.499 124 L HA -0.012 4.329 4.340 0.000 0.000 0.273 124 L C 0.938 177.753 176.870 -0.092 0.000 1.195 124 L CA 0.847 55.586 54.840 -0.168 0.000 0.882 124 L CB 0.250 42.081 42.059 -0.379 0.000 1.133 124 L HN 0.156 nan 8.230 nan 0.000 0.483 125 Q N 2.467 122.255 119.800 -0.020 0.000 2.331 125 Q HA 0.337 4.677 4.340 0.000 0.000 0.272 125 Q C -1.524 174.496 176.000 0.034 0.000 1.062 125 Q CA -0.876 54.917 55.803 -0.016 0.000 0.806 125 Q CB 2.881 31.587 28.738 -0.054 0.000 1.312 125 Q HN 0.457 nan 8.270 nan 0.000 0.431 126 D N 2.911 123.337 120.400 0.044 0.000 2.313 126 D HA 0.155 4.796 4.640 0.000 0.000 0.239 126 D C 0.613 176.931 176.300 0.030 0.000 1.142 126 D CA -0.047 54.000 54.000 0.078 0.000 0.847 126 D CB 1.398 42.246 40.800 0.081 0.000 1.082 126 D HN 0.423 nan 8.370 nan 0.000 0.480 127 I N 1.669 122.222 120.570 -0.027 0.000 2.512 127 I HA 0.050 4.220 4.170 0.000 0.000 0.247 127 I C 0.929 177.051 176.117 0.008 0.000 1.094 127 I CA 0.713 61.967 61.300 -0.077 0.000 1.427 127 I CB 0.056 37.900 38.000 -0.259 0.000 1.149 127 I HN 0.270 nan 8.210 nan 0.000 0.438 128 I N 1.961 122.520 120.570 -0.019 0.000 2.410 128 I HA 0.252 4.422 4.170 0.000 0.000 0.286 128 I C 0.370 176.488 176.117 0.002 0.000 1.009 128 I CA -0.777 60.507 61.300 -0.028 0.000 1.111 128 I CB 1.443 39.330 38.000 -0.188 0.000 1.262 128 I HN 0.059 nan 8.210 nan 0.000 0.443 129 E N 4.290 124.516 120.200 0.044 0.000 2.422 129 E HA -0.025 4.325 4.350 0.000 0.000 0.260 129 E C 0.411 177.035 176.600 0.041 0.000 1.108 129 E CA 0.165 56.600 56.400 0.059 0.000 0.943 129 E CB 1.404 31.134 29.700 0.049 0.000 0.961 129 E HN 0.551 nan 8.360 nan 0.000 0.443 130 D N 1.569 122.017 120.400 0.079 0.000 2.468 130 D HA -0.092 4.548 4.640 0.000 0.000 0.243 130 D C 1.863 178.180 176.300 0.027 0.000 0.994 130 D CA 0.571 54.611 54.000 0.067 0.000 0.932 130 D CB -0.455 40.484 40.800 0.231 0.000 1.078 130 D HN 0.291 nan 8.370 nan 0.000 0.473 131 L N 1.195 122.437 121.223 0.031 0.000 2.313 131 L HA 0.036 4.376 4.340 0.000 0.000 0.214 131 L C 2.151 179.013 176.870 -0.014 0.000 1.119 131 L CA 1.171 56.015 54.840 0.007 0.000 0.809 131 L CB -0.399 41.666 42.059 0.010 0.000 0.933 131 L HN 0.143 nan 8.230 nan 0.000 0.449 132 S N -1.945 113.747 115.700 -0.014 0.000 2.575 132 S HA 0.031 4.501 4.470 0.000 0.000 0.215 132 S C 0.866 175.424 174.600 -0.070 0.000 0.966 132 S CA -0.033 58.150 58.200 -0.028 0.000 0.911 132 S CB -0.411 62.784 63.200 -0.007 0.000 0.780 132 S HN 0.435 nan 8.310 nan 0.000 0.514 133 T N -2.636 111.857 114.554 -0.101 0.000 2.924 133 T HA 0.813 5.163 4.350 0.000 0.000 0.291 133 T C 0.756 175.278 174.700 -0.297 0.000 1.045 133 T CA -0.347 61.603 62.100 -0.250 0.000 1.015 133 T CB 1.662 70.405 68.868 -0.208 0.000 1.103 133 T HN 0.093 nan 8.240 nan 0.000 0.496 134 A N 0.465 122.983 122.820 -0.504 0.000 2.169 134 A HA 0.295 4.615 4.320 0.000 0.000 0.212 134 A C 0.320 177.773 177.584 -0.217 0.000 1.153 134 A CA -0.148 51.699 52.037 -0.317 0.000 0.756 134 A CB -0.900 17.928 19.000 -0.287 0.000 0.813 134 A HN 0.827 nan 8.150 nan 0.000 0.471 135 Y N -1.415 118.857 120.300 -0.047 0.000 2.480 135 Y HA 0.289 4.839 4.550 0.000 0.000 0.338 135 Y C 0.418 176.291 175.900 -0.044 0.000 1.220 135 Y CA -0.645 57.439 58.100 -0.028 0.000 1.430 135 Y CB 0.263 38.676 38.460 -0.077 0.000 1.311 135 Y HN 0.059 nan 8.280 nan 0.000 0.575 136 C N 5.011 124.437 119.300 0.211 0.000 2.386 136 C HA 0.454 4.915 4.460 0.000 0.000 0.318 136 C C -0.076 175.006 174.990 0.153 0.000 1.128 136 C CA -1.120 57.984 59.018 0.144 0.000 1.438 136 C CB -1.295 26.605 27.740 0.266 0.000 1.987 136 C HN 0.639 nan 8.230 nan 0.000 0.426 137 I N 2.712 123.252 120.570 -0.050 0.000 2.325 137 I HA 0.167 4.337 4.170 0.000 0.000 0.291 137 I C 0.871 176.950 176.117 -0.064 0.000 1.019 137 I CA 0.367 61.627 61.300 -0.067 0.000 1.302 137 I CB 1.140 38.914 38.000 -0.376 0.000 1.401 137 I HN 0.602 nan 8.210 nan 0.000 0.485 138 D N 3.327 123.744 120.400 0.028 0.000 2.262 138 D HA 0.005 4.645 4.640 0.000 0.000 0.212 138 D C 0.212 176.496 176.300 -0.026 0.000 0.964 138 D CA 0.933 54.878 54.000 -0.091 0.000 0.875 138 D CB 0.633 41.349 40.800 -0.140 0.000 0.996 138 D HN 0.544 nan 8.370 nan 0.000 0.497 139 D N -1.284 119.155 120.400 0.064 0.000 2.692 139 D HA 0.368 5.008 4.640 0.000 0.000 0.303 139 D C -1.202 175.166 176.300 0.113 0.000 1.278 139 D CA -0.526 53.519 54.000 0.076 0.000 0.852 139 D CB 1.477 42.348 40.800 0.118 0.000 1.375 139 D HN 0.111 nan 8.370 nan 0.000 0.453 140 M N -0.817 118.826 119.600 0.072 0.000 2.833 140 M HA 0.641 5.121 4.480 0.000 0.000 0.270 140 M C -1.976 174.343 176.300 0.032 0.000 1.209 140 M CA -0.936 54.407 55.300 0.072 0.000 0.826 140 M CB 2.306 34.815 32.600 -0.152 0.000 1.657 140 M HN 0.106 nan 8.290 nan 0.000 0.492 141 V N 1.820 121.783 119.914 0.081 0.000 2.711 141 V HA 0.608 4.728 4.120 0.000 0.000 0.304 141 V C -1.818 174.369 176.094 0.155 0.000 1.097 141 V CA -0.375 62.000 62.300 0.126 0.000 0.906 141 V CB 2.133 34.094 31.823 0.230 0.000 1.015 141 V HN 0.777 nan 8.190 nan 0.000 0.427 142 F N 5.096 125.118 119.950 0.120 0.000 2.399 142 F HA 0.486 5.013 4.527 0.000 0.000 0.342 142 F C 0.736 176.536 175.800 -0.000 0.000 1.106 142 F CA -0.197 57.774 58.000 -0.050 0.000 1.196 142 F CB 0.931 39.711 39.000 -0.367 0.000 1.163 142 F HN 0.770 nan 8.300 nan 0.000 0.547 143 D N -0.553 119.961 120.400 0.191 0.000 2.432 143 D HA 0.172 4.812 4.640 0.000 0.000 0.258 143 D C 0.900 177.196 176.300 -0.006 0.000 1.146 143 D CA -0.469 53.642 54.000 0.185 0.000 1.015 143 D CB 0.394 41.359 40.800 0.275 0.000 1.107 143 D HN 0.364 nan 8.370 nan 0.000 0.529 144 S N -0.923 114.852 115.700 0.125 0.000 2.500 144 S HA -0.145 4.325 4.470 0.000 0.000 0.239 144 S C 1.113 175.796 174.600 0.140 0.000 0.989 144 S CA 0.537 58.851 58.200 0.189 0.000 0.951 144 S CB -0.486 62.829 63.200 0.193 0.000 0.759 144 S HN 0.516 nan 8.310 nan 0.000 0.523 145 K N 0.423 120.842 120.400 0.032 0.000 2.393 145 K HA 0.315 4.636 4.320 0.000 0.000 0.193 145 K C 1.351 177.920 176.600 -0.051 0.000 1.026 145 K CA 0.401 56.712 56.287 0.040 0.000 1.064 145 K CB 0.115 32.652 32.500 0.062 0.000 0.833 145 K HN 0.506 nan 8.250 nan 0.000 0.521 146 G N 0.993 109.557 108.800 -0.393 0.000 2.176 146 G HA2 -0.217 3.743 3.960 0.000 0.000 0.232 146 G HA3 -0.217 3.743 3.960 0.000 0.000 0.232 146 G C 0.435 175.308 174.900 -0.044 0.000 0.986 146 G CA -0.268 44.511 45.100 -0.536 0.000 0.643 146 G HN 0.484 nan 8.290 nan 0.000 0.522 147 G N -0.230 108.584 108.800 0.023 0.000 2.588 147 G HA2 0.856 4.816 3.960 0.000 0.000 0.281 147 G HA3 0.856 4.816 3.960 0.000 0.000 0.281 147 G C -0.302 174.684 174.900 0.143 0.000 1.236 147 G CA -0.158 44.950 45.100 0.013 0.000 0.969 147 G HN 1.506 nan 8.290 nan 0.000 0.504 148 F N -3.000 116.736 119.950 -0.356 0.000 2.693 148 F HA 0.630 5.157 4.527 0.000 0.000 0.309 148 F C -2.043 173.554 175.800 -0.339 0.000 1.129 148 F CA -2.060 55.779 58.000 -0.269 0.000 0.948 148 F CB 1.106 39.821 39.000 -0.475 0.000 1.315 148 F HN 0.420 nan 8.300 nan 0.000 0.447 149 Y N 2.550 123.004 120.300 0.257 0.000 2.360 149 Y HA 0.661 5.211 4.550 0.000 0.000 0.337 149 Y C -0.360 175.699 175.900 0.265 0.000 1.039 149 Y CA -1.039 57.157 58.100 0.161 0.000 1.109 149 Y CB 1.653 40.191 38.460 0.128 0.000 1.201 149 Y HN 0.676 nan 8.280 nan 0.000 0.458 150 F N -0.719 119.383 119.950 0.254 0.000 2.593 150 F HA 0.845 5.372 4.527 0.000 0.000 0.320 150 F C -0.619 175.273 175.800 0.154 0.000 1.060 150 F CA -1.224 56.887 58.000 0.185 0.000 0.940 150 F CB 1.474 40.567 39.000 0.156 0.000 1.268 150 F HN 0.372 nan 8.300 nan 0.000 0.475 151 T N -0.412 114.404 114.554 0.435 0.000 2.767 151 T HA 0.290 4.640 4.350 0.000 0.000 0.284 151 T C -1.040 173.935 174.700 0.459 0.000 0.973 151 T CA -0.644 61.648 62.100 0.320 0.000 0.996 151 T CB 1.215 70.226 68.868 0.238 0.000 0.927 151 T HN 0.672 nan 8.240 nan 0.000 0.456 152 D N 2.274 122.928 120.400 0.423 0.000 2.380 152 D HA 0.174 4.814 4.640 0.000 0.000 0.230 152 D C -1.035 175.480 176.300 0.358 0.000 1.154 152 D CA -1.060 53.216 54.000 0.460 0.000 0.859 152 D CB 0.127 41.261 40.800 0.556 0.000 1.045 152 D HN 0.540 nan 8.370 nan 0.000 0.495 153 F N 5.236 125.294 119.950 0.181 0.000 2.626 153 F HA 0.287 4.814 4.527 0.000 0.000 0.353 153 F C 0.121 176.002 175.800 0.136 0.000 1.230 153 F CA -0.212 57.867 58.000 0.131 0.000 1.298 153 F CB -0.257 38.814 39.000 0.118 0.000 1.670 153 F HN 0.145 nan 8.300 nan 0.000 0.633 154 R N 1.677 122.212 120.500 0.058 0.000 2.808 154 R HA 0.715 5.056 4.340 0.000 0.000 0.272 154 R C 0.097 176.371 176.300 -0.043 0.000 0.995 154 R CA -0.629 55.499 56.100 0.047 0.000 0.917 154 R CB 1.836 32.208 30.300 0.120 0.000 1.217 154 R HN 0.604 nan 8.270 nan 0.000 0.471 155 G N 0.584 109.371 108.800 -0.021 0.000 2.545 155 G HA2 -0.218 3.743 3.960 0.000 0.000 0.216 155 G HA3 -0.218 3.743 3.960 0.000 0.000 0.216 155 G C -1.333 173.561 174.900 -0.010 0.000 1.314 155 G CA 0.038 45.079 45.100 -0.099 0.000 0.906 155 G HN 0.798 nan 8.290 nan 0.000 0.563 156 Y N -3.830 116.446 120.300 -0.040 0.000 2.871 156 Y HA 0.621 5.171 4.550 0.000 0.000 0.331 156 Y C 1.663 177.556 175.900 -0.012 0.000 1.378 156 Y CA 0.441 58.517 58.100 -0.039 0.000 1.079 156 Y CB 0.074 38.523 38.460 -0.018 0.000 1.441 156 Y HN 1.727 nan 8.280 nan 0.000 0.446 157 S N 0.281 116.159 115.700 0.298 0.000 2.422 157 S HA -0.347 4.123 4.470 0.000 0.000 0.248 157 S C 1.469 176.131 174.600 0.104 0.000 1.069 157 S CA 2.809 61.120 58.200 0.185 0.000 1.214 157 S CB -1.873 61.447 63.200 0.200 0.000 1.122 157 S HN 1.319 nan 8.310 nan 0.000 0.432 158 T N -1.844 112.798 114.554 0.146 0.000 3.163 158 T HA 0.320 4.670 4.350 0.000 0.000 0.252 158 T C 0.226 174.844 174.700 -0.136 0.000 1.056 158 T CA 0.146 62.270 62.100 0.040 0.000 0.947 158 T CB -0.572 68.367 68.868 0.118 0.000 1.016 158 T HN 0.437 nan 8.240 nan 0.000 0.554 159 N N 2.550 120.996 118.700 -0.422 0.000 2.841 159 N HA 0.309 5.049 4.740 0.000 0.000 0.257 159 N C -2.984 172.308 175.510 -0.363 0.000 1.396 159 N CA -2.160 50.566 53.050 -0.540 0.000 0.823 159 N CB 1.435 39.215 38.487 -1.179 0.000 1.162 159 N HN 0.056 nan 8.380 nan 0.000 0.503 160 P HA 0.087 nan 4.420 nan 0.000 0.241 160 P C 0.501 177.758 177.300 -0.071 0.000 1.760 160 P CA -0.020 63.019 63.100 -0.103 0.000 1.081 160 P CB 0.038 31.706 31.700 -0.053 0.000 1.975 161 L N 0.133 121.309 121.223 -0.078 0.000 2.395 161 L HA 0.098 4.438 4.340 0.000 0.000 0.218 161 L C 1.748 178.649 176.870 0.052 0.000 1.130 161 L CA 0.404 55.235 54.840 -0.015 0.000 0.826 161 L CB -0.486 41.563 42.059 -0.018 0.000 0.941 161 L HN 0.257 nan 8.230 nan 0.000 0.451 162 G N -0.674 108.146 108.800 0.033 0.000 2.588 162 G HA2 0.526 4.486 3.960 0.000 0.000 0.278 162 G HA3 0.526 4.486 3.960 0.000 0.000 0.278 162 G C -0.095 174.851 174.900 0.077 0.000 1.307 162 G CA 0.401 45.555 45.100 0.090 0.000 1.016 162 G HN 0.294 nan 8.290 nan 0.000 0.503 163 G N -2.954 105.898 108.800 0.087 0.000 2.323 163 G HA2 0.487 4.447 3.960 0.000 0.000 0.291 163 G HA3 0.487 4.447 3.960 0.000 0.000 0.291 163 G C -1.986 172.836 174.900 -0.129 0.000 1.278 163 G CA -0.079 44.972 45.100 -0.081 0.000 0.860 163 G HN 1.152 nan 8.290 nan 0.000 0.504 164 V N 0.271 119.933 119.914 -0.420 0.000 2.656 164 V HA 0.760 4.880 4.120 0.000 0.000 0.307 164 V C -1.327 174.308 176.094 -0.765 0.000 1.051 164 V CA -0.645 61.420 62.300 -0.393 0.000 0.893 164 V CB 1.493 33.182 31.823 -0.224 0.000 0.999 164 V HN 0.680 nan 8.190 nan 0.000 0.426 165 Y N 2.678 122.587 120.300 -0.653 0.000 2.545 165 Y HA 0.609 5.159 4.550 0.000 0.000 0.348 165 Y C -0.767 174.814 175.900 -0.533 0.000 1.002 165 Y CA -1.006 56.699 58.100 -0.657 0.000 1.039 165 Y CB 1.860 39.702 38.460 -1.029 0.000 1.271 165 Y HN 0.633 nan 8.280 nan 0.000 0.467 166 Y N 1.566 121.679 120.300 -0.311 0.000 2.341 166 Y HA 0.714 5.265 4.550 0.000 0.000 0.337 166 Y C -1.260 174.388 175.900 -0.420 0.000 1.014 166 Y CA -1.306 56.503 58.100 -0.484 0.000 1.111 166 Y CB 1.140 39.295 38.460 -0.508 0.000 1.194 166 Y HN 0.387 nan 8.280 nan 0.000 0.462 167 V N 6.406 125.491 119.914 -1.382 0.000 2.417 167 V HA 0.325 4.445 4.120 0.000 0.000 0.291 167 V C -0.141 175.223 176.094 -1.215 0.000 1.024 167 V CA -0.820 60.817 62.300 -1.106 0.000 0.861 167 V CB 1.192 32.203 31.823 -1.354 0.000 0.985 167 V HN 0.937 nan 8.190 nan 0.000 0.436 168 S N 5.103 120.439 115.700 -0.608 0.000 2.576 168 S HA 0.185 4.655 4.470 0.000 0.000 0.272 168 S C -1.718 172.764 174.600 -0.198 0.000 1.352 168 S CA -0.668 57.337 58.200 -0.324 0.000 1.021 168 S CB 0.541 63.685 63.200 -0.093 0.000 0.887 168 S HN 0.547 nan 8.310 nan 0.000 0.542 169 P HA -0.151 nan 4.420 nan 0.000 0.216 169 P C 0.664 177.616 177.300 -0.579 0.000 1.150 169 P CA 1.724 64.698 63.100 -0.211 0.000 0.843 169 P CB -0.226 31.415 31.700 -0.099 0.000 0.787 170 D N -2.739 117.440 120.400 -0.367 0.000 2.349 170 D HA -0.097 4.543 4.640 0.000 0.000 0.224 170 D C 0.154 176.305 176.300 -0.248 0.000 1.029 170 D CA -0.018 53.763 54.000 -0.365 0.000 0.879 170 D CB -1.024 39.695 40.800 -0.135 0.000 0.906 170 D HN 0.076 nan 8.370 nan 0.000 0.528 171 F N -0.571 119.412 119.950 0.056 0.000 3.006 171 F HA -0.276 4.251 4.527 0.000 0.000 0.289 171 F C 1.189 177.007 175.800 0.030 0.000 0.772 171 F CA 0.115 58.151 58.000 0.062 0.000 1.162 171 F CB -2.250 36.867 39.000 0.194 0.000 1.382 171 F HN 0.210 nan 8.300 nan 0.000 0.406 172 R N -1.115 119.465 120.500 0.134 0.000 2.290 172 R HA 0.223 4.563 4.340 0.000 0.000 0.197 172 R C 0.299 176.635 176.300 0.060 0.000 0.913 172 R CA 0.870 57.026 56.100 0.093 0.000 1.040 172 R CB 0.510 30.846 30.300 0.061 0.000 0.992 172 R HN 0.177 nan 8.270 nan 0.000 0.500 173 T N 0.925 115.498 114.554 0.031 0.000 2.824 173 T HA 0.411 4.761 4.350 0.000 0.000 0.282 173 T C -0.776 173.914 174.700 -0.016 0.000 0.993 173 T CA -0.443 61.668 62.100 0.018 0.000 0.967 173 T CB 2.811 71.689 68.868 0.016 0.000 0.960 173 T HN -0.263 nan 8.240 nan 0.000 0.441 174 V N 3.381 123.312 119.914 0.027 0.000 2.444 174 V HA 0.572 4.692 4.120 0.000 0.000 0.294 174 V C -0.117 176.031 176.094 0.090 0.000 1.022 174 V CA -0.702 61.617 62.300 0.031 0.000 0.850 174 V CB 1.917 33.799 31.823 0.099 0.000 0.992 174 V HN 0.997 nan 8.190 nan 0.000 0.426 175 T N 6.967 121.575 114.554 0.090 0.000 2.809 175 T HA 0.450 4.800 4.350 0.000 0.000 0.284 175 T C -2.785 171.977 174.700 0.103 0.000 0.992 175 T CA -1.409 60.758 62.100 0.112 0.000 0.957 175 T CB 1.973 70.900 68.868 0.098 0.000 0.942 175 T HN 0.353 nan 8.240 nan 0.000 0.439 176 P HA 0.219 nan 4.420 nan 0.000 0.268 176 P C 0.327 177.508 177.300 -0.199 0.000 1.204 176 P CA -0.334 62.672 63.100 -0.158 0.000 0.768 176 P CB 0.589 32.256 31.700 -0.055 0.000 0.842 177 I N 3.014 123.394 120.570 -0.317 0.000 2.899 177 I HA 0.261 4.431 4.170 0.000 0.000 0.257 177 I C 1.100 177.089 176.117 -0.213 0.000 1.115 177 I CA 0.766 61.955 61.300 -0.185 0.000 1.451 177 I CB -0.244 37.693 38.000 -0.106 0.000 1.251 177 I HN 0.308 nan 8.210 nan 0.000 0.456 178 I N 0.093 120.486 120.570 -0.296 0.000 2.692 178 I HA 0.269 4.439 4.170 0.000 0.000 0.293 178 I C -1.115 174.831 176.117 -0.285 0.000 1.200 178 I CA -0.330 60.827 61.300 -0.237 0.000 1.036 178 I CB 2.258 40.140 38.000 -0.196 0.000 1.258 178 I HN 0.102 nan 8.210 nan 0.000 0.421 179 Q N 3.955 123.640 119.800 -0.192 0.000 2.962 179 Q HA 0.523 4.863 4.340 0.000 0.000 0.282 179 Q C -0.477 175.473 176.000 -0.084 0.000 1.058 179 Q CA -0.955 54.761 55.803 -0.144 0.000 0.854 179 Q CB 1.204 29.888 28.738 -0.090 0.000 1.441 179 Q HN 0.685 nan 8.270 nan 0.000 0.497 180 N N 0.240 118.914 118.700 -0.044 0.000 2.756 180 N HA -0.172 4.568 4.740 0.000 0.000 0.248 180 N C -1.450 174.039 175.510 -0.034 0.000 1.062 180 N CA 0.816 53.849 53.050 -0.029 0.000 0.696 180 N CB -1.091 37.386 38.487 -0.017 0.000 0.946 180 N HN 0.420 nan 8.380 nan 0.000 0.548 181 I N 0.427 120.963 120.570 -0.057 0.000 2.404 181 I HA 0.124 4.294 4.170 0.000 0.000 0.293 181 I C 0.500 176.587 176.117 -0.049 0.000 0.992 181 I CA -0.549 60.709 61.300 -0.071 0.000 1.149 181 I CB 1.745 39.641 38.000 -0.174 0.000 1.315 181 I HN -0.092 nan 8.210 nan 0.000 0.446 182 S N 5.181 120.865 115.700 -0.026 0.000 3.900 182 S HA 0.202 4.672 4.470 0.000 0.000 0.248 182 S C -0.215 174.337 174.600 -0.081 0.000 1.310 182 S CA -0.309 57.863 58.200 -0.047 0.000 0.915 182 S CB -0.479 62.718 63.200 -0.007 0.000 1.588 182 S HN 0.494 nan 8.310 nan 0.000 0.472 183 V N 0.563 120.401 119.914 -0.127 0.000 3.906 183 V HA -0.201 3.919 4.120 0.000 0.000 0.429 183 V C 0.563 176.574 176.094 -0.138 0.000 0.673 183 V CA 0.182 62.329 62.300 -0.256 0.000 1.832 183 V CB -2.401 29.135 31.823 -0.479 0.000 2.254 183 V HN 0.864 nan 8.190 nan 0.000 0.488 184 A N 3.335 126.143 122.820 -0.019 0.000 2.440 184 A HA 0.691 5.012 4.320 0.000 0.000 0.251 184 A C 0.838 178.541 177.584 0.198 0.000 1.089 184 A CA 0.809 52.876 52.037 0.050 0.000 0.779 184 A CB 0.723 19.752 19.000 0.048 0.000 1.022 184 A HN 0.864 nan 8.150 nan 0.000 0.492 185 N N 1.635 120.446 118.700 0.185 0.000 3.419 185 N HA 0.151 4.891 4.740 0.000 0.000 0.224 185 N C 0.848 176.452 175.510 0.156 0.000 1.114 185 N CA 0.899 54.108 53.050 0.265 0.000 1.144 185 N CB 0.001 38.631 38.487 0.239 0.000 1.459 185 N HN 0.735 nan 8.380 nan 0.000 0.632 186 G N 1.103 109.964 108.800 0.102 0.000 2.476 186 G HA2 0.541 4.501 3.960 0.000 0.000 0.269 186 G HA3 0.541 4.501 3.960 0.000 0.000 0.269 186 G C -0.722 174.242 174.900 0.107 0.000 1.195 186 G CA -0.200 44.943 45.100 0.072 0.000 0.843 186 G HN 0.402 nan 8.290 nan 0.000 0.545 187 I N 0.101 120.741 120.570 0.117 0.000 2.775 187 I HA 0.669 4.839 4.170 0.000 0.000 0.295 187 I C -0.842 175.374 176.117 0.165 0.000 1.287 187 I CA -0.721 60.663 61.300 0.139 0.000 1.029 187 I CB 2.068 40.148 38.000 0.135 0.000 1.282 187 I HN 0.861 nan 8.210 nan 0.000 0.426 188 A N 6.908 129.845 122.820 0.194 0.000 2.594 188 A HA 0.718 5.038 4.320 0.000 0.000 0.296 188 A C -2.180 175.541 177.584 0.228 0.000 1.061 188 A CA -0.504 51.669 52.037 0.227 0.000 0.689 188 A CB 1.519 20.664 19.000 0.241 0.000 1.280 188 A HN 0.622 nan 8.150 nan 0.000 0.406 189 L N 1.941 123.277 121.223 0.188 0.000 2.322 189 L HA 0.537 4.877 4.340 0.000 0.000 0.279 189 L C 1.120 178.080 176.870 0.150 0.000 1.036 189 L CA -0.618 54.289 54.840 0.111 0.000 0.807 189 L CB 2.067 44.185 42.059 0.097 0.000 1.226 189 L HN 0.970 nan 8.230 nan 0.000 0.433 190 S N -0.680 115.096 115.700 0.126 0.000 2.596 190 S HA 0.017 4.488 4.470 0.000 0.000 0.260 190 S C 1.322 175.902 174.600 -0.033 0.000 1.336 190 S CA -0.037 58.235 58.200 0.121 0.000 0.993 190 S CB 0.923 64.195 63.200 0.120 0.000 0.923 190 S HN 0.818 nan 8.310 nan 0.000 0.567 191 T N -1.487 112.992 114.554 -0.124 0.000 2.803 191 T HA -0.190 4.160 4.350 0.000 0.000 0.269 191 T C 1.027 175.717 174.700 -0.016 0.000 1.052 191 T CA 1.493 63.458 62.100 -0.226 0.000 1.136 191 T CB -0.965 67.813 68.868 -0.151 0.000 0.864 191 T HN 0.827 nan 8.240 nan 0.000 0.467 192 D N 1.015 121.420 120.400 0.009 0.000 2.340 192 D HA 0.033 4.673 4.640 0.000 0.000 0.220 192 D C 0.681 176.998 176.300 0.029 0.000 1.039 192 D CA 0.079 54.098 54.000 0.031 0.000 0.866 192 D CB -0.742 40.069 40.800 0.019 0.000 0.913 192 D HN 0.649 nan 8.370 nan 0.000 0.523 193 E N -1.329 118.886 120.200 0.026 0.000 2.883 193 E HA -0.260 4.090 4.350 0.000 0.000 0.271 193 E C 0.401 176.980 176.600 -0.034 0.000 1.049 193 E CA 0.658 57.071 56.400 0.021 0.000 0.817 193 E CB -0.774 28.975 29.700 0.081 0.000 1.407 193 E HN 0.104 nan 8.360 nan 0.000 0.434 194 K N -0.323 120.044 120.400 -0.055 0.000 2.358 194 K HA 0.201 4.521 4.320 0.000 0.000 0.197 194 K C -0.315 176.193 176.600 -0.154 0.000 1.025 194 K CA 0.301 56.535 56.287 -0.088 0.000 1.104 194 K CB 1.264 33.727 32.500 -0.061 0.000 0.855 194 K HN 0.016 nan 8.250 nan 0.000 0.531 195 V N 1.466 121.269 119.914 -0.186 0.000 2.638 195 V HA 0.410 4.531 4.120 0.000 0.000 0.306 195 V C -1.376 174.480 176.094 -0.396 0.000 1.052 195 V CA -1.159 60.941 62.300 -0.334 0.000 0.885 195 V CB 2.017 33.617 31.823 -0.372 0.000 0.999 195 V HN -0.089 nan 8.190 nan 0.000 0.424 196 L N 4.816 125.742 121.223 -0.494 0.000 2.333 196 L HA 0.688 5.028 4.340 0.000 0.000 0.280 196 L C -1.351 175.261 176.870 -0.430 0.000 1.004 196 L CA -0.129 54.463 54.840 -0.414 0.000 0.820 196 L CB 1.429 43.216 42.059 -0.454 0.000 1.247 196 L HN 0.649 nan 8.230 nan 0.000 0.416 197 W N 4.991 126.237 121.300 -0.089 0.000 2.469 197 W HA 0.738 5.399 4.660 0.000 0.000 0.320 197 W C -0.805 175.699 176.519 -0.025 0.000 1.086 197 W CA -0.634 56.683 57.345 -0.046 0.000 1.211 197 W CB 1.764 31.209 29.460 -0.026 0.000 1.298 197 W HN 0.225 nan 8.180 nan 0.000 0.525 198 V N 2.199 122.252 119.914 0.232 0.000 2.808 198 V HA 0.540 4.661 4.120 0.000 0.000 0.308 198 V C -0.125 176.093 176.094 0.207 0.000 1.099 198 V CA -1.092 61.293 62.300 0.141 0.000 0.920 198 V CB 1.866 33.681 31.823 -0.014 0.000 1.014 198 V HN 0.542 nan 8.190 nan 0.000 0.425 199 T N 0.074 114.728 114.554 0.166 0.000 2.859 199 T HA 0.677 5.027 4.350 0.000 0.000 0.281 199 T C -0.556 174.229 174.700 0.141 0.000 1.005 199 T CA -0.625 61.591 62.100 0.194 0.000 1.025 199 T CB 2.030 70.952 68.868 0.091 0.000 0.977 199 T HN 0.806 nan 8.240 nan 0.000 0.458 200 E N 2.226 122.539 120.200 0.189 0.000 2.149 200 E HA 0.280 4.630 4.350 0.000 0.000 0.255 200 E C 0.505 177.152 176.600 0.078 0.000 0.888 200 E CA -0.603 55.869 56.400 0.121 0.000 0.742 200 E CB 0.675 30.507 29.700 0.220 0.000 1.164 200 E HN 0.767 nan 8.360 nan 0.000 0.422 201 T N 1.768 116.330 114.554 0.014 0.000 2.652 201 T HA -0.193 4.157 4.350 0.000 0.000 0.267 201 T C 1.753 176.463 174.700 0.018 0.000 1.039 201 T CA 2.088 64.185 62.100 -0.005 0.000 1.153 201 T CB -0.281 68.568 68.868 -0.032 0.000 0.863 201 T HN 0.658 nan 8.240 nan 0.000 0.428 202 T N -0.638 113.916 114.554 0.001 0.000 3.160 202 T HA 0.464 4.814 4.350 0.000 0.000 0.257 202 T C 1.390 176.143 174.700 0.088 0.000 1.147 202 T CA 0.533 62.661 62.100 0.047 0.000 1.064 202 T CB -0.116 68.779 68.868 0.045 0.000 0.949 202 T HN 0.324 nan 8.240 nan 0.000 0.526 203 A N 0.886 123.765 122.820 0.097 0.000 2.508 203 A HA 0.419 4.739 4.320 0.000 0.000 0.250 203 A C 0.724 178.404 177.584 0.159 0.000 1.208 203 A CA -0.370 51.741 52.037 0.124 0.000 0.960 203 A CB -0.041 19.027 19.000 0.114 0.000 1.099 203 A HN 0.343 nan 8.150 nan 0.000 0.542 204 N N 0.498 119.300 118.700 0.170 0.000 2.714 204 N HA -0.134 4.606 4.740 0.000 0.000 0.253 204 N C -0.639 175.073 175.510 0.337 0.000 1.024 204 N CA 0.978 54.186 53.050 0.264 0.000 0.726 204 N CB -0.831 37.813 38.487 0.262 0.000 0.908 204 N HN 0.706 nan 8.380 nan 0.000 0.542 205 R N -0.102 120.567 120.500 0.280 0.000 2.750 205 R HA 0.562 4.903 4.340 0.000 0.000 0.281 205 R C -0.492 175.941 176.300 0.222 0.000 0.972 205 R CA -0.987 55.131 56.100 0.030 0.000 0.912 205 R CB 1.716 31.846 30.300 -0.282 0.000 1.187 205 R HN 0.078 nan 8.270 nan 0.000 0.464 206 L N 2.329 123.518 121.223 -0.057 0.000 2.307 206 L HA 0.378 4.718 4.340 0.000 0.000 0.284 206 L C -0.798 175.997 176.870 -0.125 0.000 1.023 206 L CA -0.129 54.749 54.840 0.064 0.000 0.810 206 L CB 0.979 42.899 42.059 -0.233 0.000 1.231 206 L HN 0.526 nan 8.230 nan 0.000 0.423 207 H N 4.843 123.926 119.070 0.021 0.000 2.457 207 H HA 0.454 5.010 4.556 0.000 0.000 0.335 207 H C -0.819 174.466 175.328 -0.072 0.000 1.115 207 H CA -0.736 55.282 56.048 -0.049 0.000 1.219 207 H CB 2.036 31.765 29.762 -0.055 0.000 1.471 207 H HN 0.524 nan 8.280 nan 0.000 0.491 208 R N 3.685 124.111 120.500 -0.122 0.000 2.439 208 R HA 0.415 4.756 4.340 0.000 0.000 0.310 208 R C -1.427 174.664 176.300 -0.347 0.000 0.955 208 R CA -0.637 55.190 56.100 -0.455 0.000 0.853 208 R CB 0.708 30.674 30.300 -0.556 0.000 1.171 208 R HN 0.556 nan 8.270 nan 0.000 0.449 209 I N 3.923 124.249 120.570 -0.407 0.000 2.411 209 I HA 0.345 4.516 4.170 0.000 0.000 0.284 209 I C -0.074 175.858 176.117 -0.308 0.000 1.012 209 I CA -0.763 60.365 61.300 -0.286 0.000 1.119 209 I CB 1.993 39.851 38.000 -0.236 0.000 1.261 209 I HN 0.652 nan 8.210 nan 0.000 0.448 210 A N 8.094 130.771 122.820 -0.238 0.000 2.347 210 A HA 0.668 4.988 4.320 0.000 0.000 0.287 210 A C -0.321 177.160 177.584 -0.171 0.000 1.199 210 A CA -0.167 51.749 52.037 -0.202 0.000 0.851 210 A CB 0.127 19.038 19.000 -0.149 0.000 1.118 210 A HN 0.704 nan 8.150 nan 0.000 0.525 211 L N 2.300 123.421 121.223 -0.170 0.000 2.344 211 L HA 0.394 4.734 4.340 0.000 0.000 0.272 211 L C 0.562 177.365 176.870 -0.112 0.000 1.035 211 L CA -0.880 53.873 54.840 -0.145 0.000 0.807 211 L CB 1.017 42.981 42.059 -0.158 0.000 1.237 211 L HN 0.637 nan 8.230 nan 0.000 0.442 212 E N 0.717 120.855 120.200 -0.102 0.000 2.376 212 E HA 0.005 4.355 4.350 0.000 0.000 0.254 212 E C 0.161 176.717 176.600 -0.074 0.000 1.213 212 E CA -0.257 56.093 56.400 -0.084 0.000 0.945 212 E CB 0.629 30.280 29.700 -0.082 0.000 1.057 212 E HN 0.484 nan 8.360 nan 0.000 0.479 213 D N 0.824 121.189 120.400 -0.058 0.000 2.263 213 D HA -0.161 4.479 4.640 0.000 0.000 0.208 213 D C 1.081 177.348 176.300 -0.054 0.000 0.971 213 D CA 0.961 54.933 54.000 -0.047 0.000 0.867 213 D CB -0.068 40.712 40.800 -0.033 0.000 0.929 213 D HN 0.428 nan 8.370 nan 0.000 0.492 214 D N -0.407 119.953 120.400 -0.067 0.000 2.363 214 D HA -0.010 4.630 4.640 0.000 0.000 0.220 214 D C 1.649 177.870 176.300 -0.131 0.000 0.994 214 D CA 0.973 54.925 54.000 -0.080 0.000 0.890 214 D CB -0.458 40.299 40.800 -0.071 0.000 0.906 214 D HN 0.195 nan 8.370 nan 0.000 0.530 215 G N -0.136 108.587 108.800 -0.128 0.000 2.189 215 G HA2 -0.324 3.637 3.960 0.000 0.000 0.267 215 G HA3 -0.324 3.637 3.960 0.000 0.000 0.267 215 G C 0.964 175.739 174.900 -0.208 0.000 0.975 215 G CA 1.323 46.327 45.100 -0.161 0.000 0.644 215 G HN 1.016 nan 8.290 nan 0.000 0.537 216 V N -4.468 115.341 119.914 -0.175 0.000 3.408 216 V HA 0.454 4.575 4.120 0.000 0.000 0.263 216 V C 0.843 176.881 176.094 -0.094 0.000 1.503 216 V CA 1.064 63.282 62.300 -0.137 0.000 1.046 216 V CB 0.508 32.250 31.823 -0.134 0.000 0.851 216 V HN 0.266 nan 8.190 nan 0.000 0.435 217 T N 3.384 117.880 114.554 -0.097 0.000 2.771 217 T HA 0.632 4.982 4.350 0.000 0.000 0.291 217 T C -0.023 174.612 174.700 -0.108 0.000 0.954 217 T CA 0.036 62.080 62.100 -0.094 0.000 1.045 217 T CB 1.402 70.218 68.868 -0.086 0.000 0.917 217 T HN 0.256 nan 8.240 nan 0.000 0.484 218 I N 3.459 123.960 120.570 -0.115 0.000 2.496 218 I HA 0.099 4.269 4.170 0.000 0.000 0.285 218 I C 1.152 177.184 176.117 -0.142 0.000 1.080 218 I CA -0.506 60.716 61.300 -0.129 0.000 1.404 218 I CB 0.635 38.559 38.000 -0.126 0.000 1.403 218 I HN 0.514 nan 8.210 nan 0.000 0.539 219 Q N 6.720 126.437 119.800 -0.139 0.000 2.474 219 Q HA 0.105 4.445 4.340 0.000 0.000 0.256 219 Q C -2.172 173.701 176.000 -0.211 0.000 1.048 219 Q CA -1.449 54.266 55.803 -0.146 0.000 0.922 219 Q CB -0.099 28.573 28.738 -0.111 0.000 1.288 219 Q HN 0.347 nan 8.270 nan 0.000 0.484 220 P HA -0.121 nan 4.420 nan 0.000 0.261 220 P C -0.976 175.975 177.300 -0.581 0.000 1.183 220 P CA 0.468 63.166 63.100 -0.670 0.000 0.761 220 P CB 0.042 31.322 31.700 -0.700 0.000 0.785 221 F N 1.157 121.081 119.950 -0.043 0.000 3.100 221 F HA -0.211 4.317 4.527 0.000 0.000 0.284 221 F C 1.557 177.322 175.800 -0.058 0.000 0.875 221 F CA 0.965 58.939 58.000 -0.044 0.000 1.039 221 F CB -2.630 36.348 39.000 -0.036 0.000 1.111 221 F HN 0.466 nan 8.300 nan 0.000 0.575 222 G N -0.515 108.272 108.800 -0.021 0.000 2.813 222 G HA2 0.363 4.323 3.960 0.000 0.000 0.209 222 G HA3 0.363 4.323 3.960 0.000 0.000 0.209 222 G C 0.620 175.474 174.900 -0.077 0.000 1.150 222 G CA 0.434 45.502 45.100 -0.053 0.000 0.785 222 G HN 0.802 nan 8.290 nan 0.000 0.535 223 A N 1.043 123.830 122.820 -0.055 0.000 2.253 223 A HA 0.684 5.004 4.320 0.000 0.000 0.316 223 A C 0.386 177.948 177.584 -0.036 0.000 1.327 223 A CA -0.000 52.002 52.037 -0.058 0.000 0.917 223 A CB 0.420 19.396 19.000 -0.040 0.000 1.162 223 A HN 0.386 nan 8.150 nan 0.000 0.535 224 T N -0.938 113.572 114.554 -0.074 0.000 2.858 224 T HA 0.714 5.064 4.350 0.000 0.000 0.285 224 T C -0.539 174.057 174.700 -0.173 0.000 1.052 224 T CA -0.710 61.335 62.100 -0.091 0.000 1.009 224 T CB 1.105 69.927 68.868 -0.078 0.000 1.241 224 T HN 0.291 nan 8.240 nan 0.000 0.542 225 I N 2.884 123.333 120.570 -0.203 0.000 2.555 225 I HA 0.298 4.468 4.170 0.000 0.000 0.275 225 I C -1.552 174.425 176.117 -0.234 0.000 1.082 225 I CA -2.645 58.451 61.300 -0.340 0.000 1.167 225 I CB 0.722 38.450 38.000 -0.453 0.000 1.312 225 I HN 0.606 nan 8.210 nan 0.000 0.493 226 P HA -0.077 nan 4.420 nan 0.000 0.225 226 P C -0.196 177.042 177.300 -0.103 0.000 1.156 226 P CA 0.986 64.004 63.100 -0.137 0.000 0.787 226 P CB 0.618 32.267 31.700 -0.085 0.000 0.802 227 Y N -0.990 119.077 120.300 -0.390 0.000 2.513 227 Y HA 0.443 4.994 4.550 0.000 0.000 0.340 227 Y C -1.370 174.214 175.900 -0.525 0.000 1.055 227 Y CA -1.422 56.431 58.100 -0.412 0.000 1.020 227 Y CB 1.317 39.425 38.460 -0.587 0.000 1.301 227 Y HN -0.311 nan 8.280 nan 0.000 0.453 228 Y N 5.576 125.406 120.300 -0.783 0.000 2.356 228 Y HA 0.433 4.983 4.550 0.000 0.000 0.334 228 Y C -0.617 174.900 175.900 -0.639 0.000 0.958 228 Y CA -0.703 57.093 58.100 -0.507 0.000 1.196 228 Y CB 0.548 38.812 38.460 -0.326 0.000 1.137 228 Y HN 0.450 nan 8.280 nan 0.000 0.485 229 F N 0.965 120.899 119.950 -0.028 0.000 2.426 229 F HA 0.428 4.955 4.527 0.000 0.000 0.309 229 F C 0.951 176.798 175.800 0.079 0.000 1.246 229 F CA 0.107 58.179 58.000 0.120 0.000 1.229 229 F CB 0.744 39.867 39.000 0.206 0.000 1.255 229 F HN 0.240 nan 8.300 nan 0.000 0.558 230 T N -0.577 114.180 114.554 0.339 0.000 2.868 230 T HA 0.611 4.961 4.350 0.000 0.000 0.306 230 T C -0.734 174.079 174.700 0.187 0.000 1.224 230 T CA 0.066 62.286 62.100 0.201 0.000 1.012 230 T CB 1.165 70.111 68.868 0.129 0.000 1.221 230 T HN 1.315 nan 8.240 nan 0.000 0.499 231 G N 2.201 111.089 108.800 0.146 0.000 2.692 231 G HA2 -0.020 3.940 3.960 0.000 0.000 0.686 231 G HA3 -0.020 3.940 3.960 0.000 0.000 0.686 231 G C -0.857 174.136 174.900 0.155 0.000 1.243 231 G CA -0.438 44.743 45.100 0.135 0.000 0.782 231 G HN 1.117 nan 8.290 nan 0.000 0.625 232 H N 1.315 120.413 119.070 0.046 0.000 2.610 232 H HA 0.329 4.885 4.556 0.000 0.000 0.336 232 H C 1.194 176.535 175.328 0.021 0.000 1.087 232 H CA 0.584 56.656 56.048 0.040 0.000 1.405 232 H CB 0.919 30.695 29.762 0.023 0.000 1.460 232 H HN 0.685 nan 8.280 nan 0.000 0.538 233 E N 2.734 122.721 120.200 -0.356 0.000 2.162 233 E HA 0.205 4.555 4.350 0.000 0.000 0.193 233 E C 0.607 177.181 176.600 -0.044 0.000 0.953 233 E CA 0.356 56.510 56.400 -0.410 0.000 0.849 233 E CB 0.783 30.240 29.700 -0.405 0.000 0.810 233 E HN 0.829 nan 8.360 nan 0.000 0.470 234 G N 1.172 109.966 108.800 -0.010 0.000 2.315 234 G HA2 0.103 4.063 3.960 0.000 0.000 0.294 234 G HA3 0.103 4.063 3.960 0.000 0.000 0.294 234 G C -3.083 171.753 174.900 -0.108 0.000 1.300 234 G CA -1.021 44.068 45.100 -0.019 0.000 0.843 234 G HN -0.213 nan 8.290 nan 0.000 0.527 235 P HA 0.260 nan 4.420 nan 0.000 0.275 235 P C -0.869 176.342 177.300 -0.149 0.000 1.227 235 P CA 0.359 63.181 63.100 -0.462 0.000 0.781 235 P CB 2.201 33.291 31.700 -1.016 0.000 0.906 236 D N 0.694 121.043 120.400 -0.084 0.000 2.568 236 D HA 0.202 4.842 4.640 0.000 0.000 0.219 236 D C 0.001 176.278 176.300 -0.038 0.000 1.239 236 D CA -0.353 53.643 54.000 -0.006 0.000 1.096 236 D CB 0.667 41.497 40.800 0.051 0.000 1.198 236 D HN 0.257 nan 8.370 nan 0.000 0.620 237 S N -0.666 114.981 115.700 -0.089 0.000 2.576 237 S HA 0.378 4.849 4.470 0.000 0.000 0.272 237 S C 0.407 174.877 174.600 -0.217 0.000 1.352 237 S CA -0.447 57.609 58.200 -0.241 0.000 1.021 237 S CB 0.306 63.098 63.200 -0.680 0.000 0.887 237 S HN 0.587 nan 8.310 nan 0.000 0.542 238 C N -0.221 118.973 119.300 -0.176 0.000 3.171 238 C HA 0.964 5.424 4.460 0.000 0.000 0.308 238 C C -0.256 174.762 174.990 0.048 0.000 1.334 238 C CA -1.210 57.793 59.018 -0.024 0.000 1.473 238 C CB 0.297 28.070 27.740 0.054 0.000 1.866 238 C HN 1.221 nan 8.230 nan 0.000 0.465 239 C N 1.025 120.421 119.300 0.160 0.000 3.318 239 C HA 0.909 5.370 4.460 0.000 0.000 0.322 239 C C -0.488 174.702 174.990 0.334 0.000 1.398 239 C CA -0.660 58.506 59.018 0.247 0.000 1.339 239 C CB 0.537 28.439 27.740 0.270 0.000 1.668 239 C HN 1.392 nan 8.230 nan 0.000 0.462 240 I N -0.154 120.623 120.570 0.345 0.000 3.237 240 I HA 0.947 5.117 4.170 0.000 0.000 0.308 240 I C -0.800 175.555 176.117 0.396 0.000 1.093 240 I CA -0.415 61.095 61.300 0.351 0.000 1.001 240 I CB 1.862 39.966 38.000 0.173 0.000 1.245 240 I HN 0.896 nan 8.210 nan 0.000 0.485 241 D N -0.007 120.585 120.400 0.320 0.000 2.553 241 D HA 0.275 4.915 4.640 0.000 0.000 0.249 241 D C 0.640 176.968 176.300 0.046 0.000 1.062 241 D CA -0.292 53.729 54.000 0.036 0.000 1.085 241 D CB 1.261 42.087 40.800 0.044 0.000 1.350 241 D HN 0.615 nan 8.370 nan 0.000 0.575 242 S N -1.165 114.518 115.700 -0.029 0.000 2.500 242 S HA -0.143 4.327 4.470 0.000 0.000 0.239 242 S C 0.511 175.145 174.600 0.055 0.000 0.989 242 S CA 0.760 58.987 58.200 0.045 0.000 0.951 242 S CB -0.376 62.828 63.200 0.008 0.000 0.759 242 S HN 0.450 nan 8.310 nan 0.000 0.523 243 D N 1.199 121.646 120.400 0.077 0.000 2.342 243 D HA 0.179 4.820 4.640 0.000 0.000 0.221 243 D C -0.065 176.275 176.300 0.066 0.000 1.101 243 D CA 0.063 54.113 54.000 0.084 0.000 0.837 243 D CB -0.158 40.738 40.800 0.161 0.000 0.938 243 D HN 0.196 nan 8.370 nan 0.000 0.508 244 D N 0.438 120.877 120.400 0.065 0.000 3.041 244 D HA -0.153 4.487 4.640 0.000 0.000 0.220 244 D C -0.310 176.010 176.300 0.034 0.000 1.157 244 D CA 0.522 54.559 54.000 0.062 0.000 0.876 244 D CB -0.917 39.930 40.800 0.078 0.000 1.107 244 D HN 0.305 nan 8.370 nan 0.000 0.422 245 N N 0.440 119.167 118.700 0.044 0.000 2.513 245 N HA 0.410 5.150 4.740 0.000 0.000 0.274 245 N C 0.076 175.531 175.510 -0.091 0.000 1.189 245 N CA -0.228 52.776 53.050 -0.076 0.000 0.975 245 N CB 1.268 39.692 38.487 -0.104 0.000 1.157 245 N HN 0.160 nan 8.380 nan 0.000 0.465 246 L N 2.031 123.089 121.223 -0.274 0.000 2.333 246 L HA 0.402 4.742 4.340 0.000 0.000 0.280 246 L C -1.491 175.297 176.870 -0.137 0.000 1.004 246 L CA -0.573 54.135 54.840 -0.220 0.000 0.820 246 L CB 0.628 42.321 42.059 -0.611 0.000 1.247 246 L HN 0.391 nan 8.230 nan 0.000 0.416 247 Y N 4.380 124.726 120.300 0.076 0.000 2.331 247 Y HA 0.598 5.148 4.550 0.000 0.000 0.338 247 Y C -0.299 175.647 175.900 0.077 0.000 0.976 247 Y CA -0.838 57.315 58.100 0.089 0.000 1.137 247 Y CB 1.731 40.226 38.460 0.059 0.000 1.172 247 Y HN 0.244 nan 8.280 nan 0.000 0.478 248 V N 3.744 123.794 119.914 0.227 0.000 2.378 248 V HA 0.603 4.723 4.120 0.000 0.000 0.288 248 V C 0.062 176.216 176.094 0.100 0.000 1.016 248 V CA -1.106 61.296 62.300 0.170 0.000 0.840 248 V CB 1.179 33.179 31.823 0.294 0.000 0.994 248 V HN 0.892 nan 8.190 nan 0.000 0.431 249 A N 7.128 129.970 122.820 0.037 0.000 2.401 249 A HA 0.689 5.009 4.320 0.000 0.000 0.259 249 A C 0.015 177.603 177.584 0.007 0.000 1.103 249 A CA -0.225 51.830 52.037 0.030 0.000 0.789 249 A CB 0.172 19.190 19.000 0.030 0.000 1.035 249 A HN 0.689 nan 8.150 nan 0.000 0.491 250 M N 3.239 122.847 119.600 0.012 0.000 2.047 250 M HA 0.152 4.632 4.480 0.000 0.000 0.342 250 M C -0.761 175.555 176.300 0.028 0.000 1.058 250 M CA -0.597 54.694 55.300 -0.013 0.000 0.991 250 M CB 0.263 32.860 32.600 -0.004 0.000 1.474 250 M HN 0.679 nan 8.290 nan 0.000 0.419 251 Y N 2.338 122.596 120.300 -0.069 0.000 2.650 251 Y HA 0.342 4.892 4.550 0.000 0.000 0.331 251 Y C 1.349 177.203 175.900 -0.077 0.000 1.165 251 Y CA 1.858 59.928 58.100 -0.050 0.000 1.473 251 Y CB 0.442 38.882 38.460 -0.033 0.000 1.224 251 Y HN 1.003 nan 8.280 nan 0.000 0.533 252 G N 4.369 112.775 108.800 -0.657 0.000 2.159 252 G HA2 -0.299 3.662 3.960 0.000 0.000 0.256 252 G HA3 -0.299 3.662 3.960 0.000 0.000 0.256 252 G C 0.645 175.421 174.900 -0.205 0.000 0.977 252 G CA 0.584 45.387 45.100 -0.494 0.000 0.652 252 G HN 0.651 nan 8.290 nan 0.000 0.531 253 Q N -0.664 119.054 119.800 -0.136 0.000 2.246 253 Q HA 0.407 4.747 4.340 0.000 0.000 0.222 253 Q C 1.605 177.576 176.000 -0.049 0.000 0.851 253 Q CA 0.192 55.963 55.803 -0.055 0.000 0.945 253 Q CB 1.047 29.778 28.738 -0.011 0.000 1.122 253 Q HN 1.439 nan 8.270 nan 0.000 0.508 254 G N 3.144 111.900 108.800 -0.074 0.000 2.366 254 G HA2 -0.322 3.638 3.960 0.000 0.000 0.299 254 G HA3 -0.322 3.638 3.960 0.000 0.000 0.299 254 G C -0.080 174.778 174.900 -0.071 0.000 1.020 254 G CA 1.135 46.188 45.100 -0.078 0.000 1.026 254 G HN 0.423 nan 8.290 nan 0.000 0.512 255 R N -2.963 117.510 120.500 -0.046 0.000 2.728 255 R HA 0.736 5.077 4.340 0.000 0.000 0.274 255 R C -1.633 174.666 176.300 -0.003 0.000 1.030 255 R CA -1.143 54.938 56.100 -0.031 0.000 0.876 255 R CB 1.206 31.500 30.300 -0.010 0.000 1.259 255 R HN 0.409 nan 8.270 nan 0.000 0.468 256 V N 1.962 121.879 119.914 0.005 0.000 2.638 256 V HA 0.461 4.581 4.120 0.000 0.000 0.306 256 V C -0.542 175.567 176.094 0.025 0.000 1.052 256 V CA -0.771 61.551 62.300 0.037 0.000 0.885 256 V CB 1.778 33.631 31.823 0.050 0.000 0.999 256 V HN 0.536 nan 8.190 nan 0.000 0.424 257 L N 4.717 125.967 121.223 0.045 0.000 2.322 257 L HA 0.726 5.066 4.340 0.000 0.000 0.279 257 L C -0.738 175.995 176.870 -0.228 0.000 1.036 257 L CA -0.782 53.999 54.840 -0.099 0.000 0.807 257 L CB 2.078 44.129 42.059 -0.014 0.000 1.226 257 L HN 0.376 nan 8.230 nan 0.000 0.433 258 V N 2.471 122.095 119.914 -0.483 0.000 2.540 258 V HA 0.496 4.616 4.120 0.000 0.000 0.302 258 V C -0.623 175.010 176.094 -0.768 0.000 1.035 258 V CA -0.578 61.411 62.300 -0.519 0.000 0.873 258 V CB 1.607 33.217 31.823 -0.356 0.000 0.992 258 V HN 0.394 nan 8.190 nan 0.000 0.428 259 F N 2.516 122.240 119.950 -0.376 0.000 2.556 259 F HA 0.593 5.120 4.527 0.000 0.000 0.327 259 F C 0.528 176.120 175.800 -0.348 0.000 1.059 259 F CA -0.877 56.909 58.000 -0.356 0.000 0.953 259 F CB 1.589 40.328 39.000 -0.433 0.000 1.227 259 F HN 0.642 nan 8.300 nan 0.000 0.478 260 N N 0.587 119.257 118.700 -0.051 0.000 2.418 260 N HA 0.161 4.902 4.740 0.000 0.000 0.283 260 N C 0.555 176.066 175.510 0.001 0.000 1.267 260 N CA -0.708 52.300 53.050 -0.071 0.000 0.975 260 N CB 0.244 38.702 38.487 -0.049 0.000 1.167 260 N HN 0.690 nan 8.380 nan 0.000 0.581 261 K N -0.708 119.721 120.400 0.048 0.000 2.281 261 K HA -0.112 4.208 4.320 0.000 0.000 0.203 261 K C 0.938 177.735 176.600 0.328 0.000 1.046 261 K CA 1.191 57.580 56.287 0.169 0.000 0.938 261 K CB -0.135 32.439 32.500 0.123 0.000 0.737 261 K HN 0.414 nan 8.250 nan 0.000 0.458 262 R N 0.051 120.721 120.500 0.284 0.000 2.317 262 R HA 0.090 4.430 4.340 0.000 0.000 0.208 262 R C 0.538 177.111 176.300 0.455 0.000 0.914 262 R CA 0.421 56.744 56.100 0.372 0.000 1.060 262 R CB 0.537 31.040 30.300 0.339 0.000 1.015 262 R HN 0.564 nan 8.270 nan 0.000 0.498 263 G N 0.465 109.492 108.800 0.378 0.000 2.132 263 G HA2 -0.304 3.656 3.960 0.000 0.000 0.234 263 G HA3 -0.304 3.656 3.960 0.000 0.000 0.234 263 G C -0.300 174.648 174.900 0.079 0.000 0.989 263 G CA -0.217 44.984 45.100 0.168 0.000 0.676 263 G HN 0.317 nan 8.290 nan 0.000 0.522 264 Y N 1.244 121.621 120.300 0.127 0.000 2.334 264 Y HA 0.492 5.042 4.550 0.000 0.000 0.328 264 Y C -1.590 174.325 175.900 0.025 0.000 1.130 264 Y CA -2.186 55.978 58.100 0.106 0.000 1.163 264 Y CB 1.660 40.149 38.460 0.049 0.000 1.207 264 Y HN -0.010 nan 8.280 nan 0.000 0.471 265 P HA 0.071 nan 4.420 nan 0.000 0.271 265 P C 0.103 177.270 177.300 -0.223 0.000 1.226 265 P CA 0.446 63.268 63.100 -0.464 0.000 0.765 265 P CB 0.853 32.247 31.700 -0.510 0.000 0.835 266 I N 0.218 120.622 120.570 -0.278 0.000 4.557 266 I HA 0.521 4.691 4.170 0.000 0.000 0.333 266 I C 0.402 176.538 176.117 0.032 0.000 1.332 266 I CA -0.311 60.913 61.300 -0.128 0.000 1.240 266 I CB 0.942 38.795 38.000 -0.246 0.000 1.312 266 I HN 0.296 nan 8.210 nan 0.000 0.457 267 G N 1.092 109.864 108.800 -0.047 0.000 2.704 267 G HA2 0.607 4.567 3.960 0.000 0.000 0.293 267 G HA3 0.607 4.567 3.960 0.000 0.000 0.293 267 G C -2.134 172.712 174.900 -0.091 0.000 1.421 267 G CA -0.437 44.691 45.100 0.047 0.000 0.870 267 G HN 0.175 nan 8.290 nan 0.000 0.492 268 Q N 0.122 119.886 119.800 -0.059 0.000 2.268 268 Q HA 0.578 4.918 4.340 0.000 0.000 0.266 268 Q C -1.638 174.335 176.000 -0.047 0.000 1.006 268 Q CA -0.631 55.137 55.803 -0.059 0.000 0.824 268 Q CB 2.113 30.827 28.738 -0.041 0.000 1.306 268 Q HN 0.526 nan 8.270 nan 0.000 0.424 269 I N 4.842 125.389 120.570 -0.038 0.000 2.389 269 I HA 0.373 4.544 4.170 0.000 0.000 0.288 269 I C -0.649 175.437 176.117 -0.051 0.000 0.999 269 I CA -0.664 60.609 61.300 -0.045 0.000 1.129 269 I CB 1.361 39.339 38.000 -0.038 0.000 1.288 269 I HN 0.456 nan 8.210 nan 0.000 0.444 270 L N 6.081 127.267 121.223 -0.061 0.000 2.325 270 L HA 0.524 4.864 4.340 0.000 0.000 0.279 270 L C -0.366 176.421 176.870 -0.139 0.000 1.054 270 L CA -0.944 53.850 54.840 -0.077 0.000 0.804 270 L CB 1.459 43.486 42.059 -0.053 0.000 1.200 270 L HN 0.370 nan 8.230 nan 0.000 0.436 271 I N 3.055 123.511 120.570 -0.190 0.000 2.331 271 I HA 0.319 4.489 4.170 0.000 0.000 0.292 271 I C -2.075 173.886 176.117 -0.261 0.000 0.998 271 I CA -2.654 58.424 61.300 -0.370 0.000 1.267 271 I CB 0.992 38.742 38.000 -0.417 0.000 1.386 271 I HN 0.210 nan 8.210 nan 0.000 0.476 272 P HA 0.146 nan 4.420 nan 0.000 0.264 272 P C 0.865 178.140 177.300 -0.041 0.000 1.183 272 P CA 0.761 63.809 63.100 -0.087 0.000 0.763 272 P CB 0.577 32.278 31.700 0.001 0.000 0.807 273 G N 3.206 112.011 108.800 0.008 0.000 2.195 273 G HA2 -0.333 3.627 3.960 0.000 0.000 0.246 273 G HA3 -0.333 3.627 3.960 0.000 0.000 0.246 273 G C 1.274 176.228 174.900 0.089 0.000 0.984 273 G CA 0.441 45.586 45.100 0.074 0.000 0.633 273 G HN 0.655 nan 8.290 nan 0.000 0.525 274 R N 0.355 120.867 120.500 0.019 0.000 2.091 274 R HA -0.081 4.259 4.340 0.000 0.000 0.238 274 R C 1.596 177.902 176.300 0.011 0.000 1.136 274 R CA 1.891 57.993 56.100 0.002 0.000 0.959 274 R CB -0.653 29.630 30.300 -0.029 0.000 0.856 274 R HN 0.283 nan 8.270 nan 0.000 0.437 275 D N 1.059 121.470 120.400 0.018 0.000 2.182 275 D HA -0.130 4.510 4.640 0.000 0.000 0.201 275 D C 1.029 177.343 176.300 0.022 0.000 0.986 275 D CA 1.302 55.313 54.000 0.018 0.000 0.847 275 D CB -0.052 40.760 40.800 0.020 0.000 0.942 275 D HN 0.428 nan 8.370 nan 0.000 0.467 276 E N -0.948 119.283 120.200 0.050 0.000 2.479 276 E HA 0.290 4.640 4.350 0.000 0.000 0.193 276 E C 1.282 177.845 176.600 -0.063 0.000 1.049 276 E CA 0.377 56.807 56.400 0.051 0.000 0.870 276 E CB 0.418 30.225 29.700 0.178 0.000 0.944 276 E HN 0.231 nan 8.360 nan 0.000 0.492 277 G N 0.603 109.363 108.800 -0.067 0.000 2.157 277 G HA2 -0.248 3.712 3.960 0.000 0.000 0.239 277 G HA3 -0.248 3.712 3.960 0.000 0.000 0.239 277 G C -0.070 174.708 174.900 -0.203 0.000 0.982 277 G CA -0.207 44.807 45.100 -0.142 0.000 0.650 277 G HN 0.356 nan 8.290 nan 0.000 0.527 278 H N -0.160 118.908 119.070 -0.003 0.000 2.482 278 H HA 0.431 4.988 4.556 0.000 0.000 0.344 278 H C 1.579 176.903 175.328 -0.008 0.000 1.151 278 H CA 0.239 56.290 56.048 0.005 0.000 1.300 278 H CB 0.853 30.626 29.762 0.017 0.000 1.494 278 H HN 0.182 nan 8.280 nan 0.000 0.542 279 M N 2.136 121.823 119.600 0.144 0.000 2.393 279 M HA -0.241 4.239 4.480 0.000 0.000 0.201 279 M C 0.709 177.008 176.300 -0.003 0.000 0.403 279 M CA 0.401 55.750 55.300 0.081 0.000 0.471 279 M CB -1.896 30.753 32.600 0.081 0.000 1.669 279 M HN 0.605 nan 8.290 nan 0.000 0.864 280 L N -0.964 120.238 121.223 -0.035 0.000 2.313 280 L HA -0.070 4.270 4.340 0.000 0.000 0.214 280 L C 1.526 178.292 176.870 -0.172 0.000 1.119 280 L CA 0.770 55.550 54.840 -0.100 0.000 0.809 280 L CB -0.225 41.764 42.059 -0.117 0.000 0.933 280 L HN 0.342 nan 8.230 nan 0.000 0.449 281 R N 1.227 121.642 120.500 -0.141 0.000 4.556 281 R HA 0.065 4.405 4.340 0.000 0.000 0.197 281 R C 0.199 176.528 176.300 0.049 0.000 1.791 281 R CA -0.210 55.796 56.100 -0.157 0.000 1.526 281 R CB -0.363 29.932 30.300 -0.008 0.000 1.410 281 R HN 0.188 nan 8.270 nan 0.000 0.826 282 S N -0.308 115.405 115.700 0.022 0.000 2.422 282 S HA 0.060 4.531 4.470 0.000 0.000 0.283 282 S C 1.262 175.954 174.600 0.153 0.000 1.163 282 S CA -0.645 57.600 58.200 0.076 0.000 1.054 282 S CB 1.346 64.555 63.200 0.014 0.000 0.967 282 S HN 0.464 nan 8.310 nan 0.000 0.499 283 T N -0.931 113.730 114.554 0.179 0.000 2.969 283 T HA 0.271 4.621 4.350 0.000 0.000 0.250 283 T C 0.131 174.921 174.700 0.150 0.000 1.021 283 T CA 0.091 62.302 62.100 0.185 0.000 1.003 283 T CB -0.319 68.656 68.868 0.180 0.000 1.040 283 T HN 0.775 nan 8.240 nan 0.000 0.492 284 H N 1.462 120.569 119.070 0.062 0.000 3.029 284 H HA 0.530 5.086 4.556 0.000 0.000 0.358 284 H C -3.193 172.153 175.328 0.030 0.000 1.129 284 H CA -1.347 54.730 56.048 0.048 0.000 1.230 284 H CB 2.990 32.774 29.762 0.038 0.000 1.827 284 H HN 0.021 nan 8.280 nan 0.000 0.530 285 P HA 0.339 nan 4.420 nan 0.000 0.301 285 P C -1.605 175.761 177.300 0.109 0.000 1.361 285 P CA -0.899 62.230 63.100 0.049 0.000 0.994 285 P CB 3.064 34.752 31.700 -0.021 0.000 1.234 286 Q N 1.206 120.979 119.800 -0.045 0.000 2.403 286 Q HA 0.494 4.834 4.340 0.000 0.000 0.267 286 Q C -1.928 174.039 176.000 -0.055 0.000 0.991 286 Q CA -0.311 55.548 55.803 0.093 0.000 0.906 286 Q CB 1.172 30.101 28.738 0.318 0.000 1.422 286 Q HN 0.240 nan 8.270 nan 0.000 0.400 287 F N 2.678 122.640 119.950 0.019 0.000 2.384 287 F HA 0.483 5.011 4.527 0.000 0.000 0.338 287 F C 0.543 176.000 175.800 -0.571 0.000 1.103 287 F CA -0.549 57.326 58.000 -0.209 0.000 1.157 287 F CB 0.830 39.698 39.000 -0.220 0.000 1.167 287 F HN 0.421 nan 8.300 nan 0.000 0.529 288 I N 5.130 125.406 120.570 -0.490 0.000 2.517 288 I HA 0.099 4.270 4.170 0.000 0.000 0.285 288 I C -2.064 173.694 176.117 -0.597 0.000 1.106 288 I CA -1.715 59.019 61.300 -0.944 0.000 1.402 288 I CB 0.354 38.086 38.000 -0.448 0.000 1.399 288 I HN 0.260 nan 8.210 nan 0.000 0.535 289 P HA -0.085 nan 4.420 nan 0.000 0.261 289 P C 0.790 177.865 177.300 -0.376 0.000 1.165 289 P CA 0.840 63.620 63.100 -0.534 0.000 0.759 289 P CB 0.398 31.779 31.700 -0.532 0.000 0.772 290 G N 1.396 109.980 108.800 -0.360 0.000 2.168 290 G HA2 -0.213 3.747 3.960 0.000 0.000 0.263 290 G HA3 -0.213 3.747 3.960 0.000 0.000 0.263 290 G C 0.270 175.059 174.900 -0.185 0.000 0.977 290 G CA 0.541 45.494 45.100 -0.244 0.000 0.659 290 G HN 0.897 nan 8.290 nan 0.000 0.533 291 T N -3.021 111.416 114.554 -0.195 0.000 2.838 291 T HA 0.602 4.952 4.350 0.000 0.000 0.292 291 T C 0.545 175.171 174.700 -0.123 0.000 1.113 291 T CA 0.175 62.194 62.100 -0.136 0.000 1.008 291 T CB 1.598 70.399 68.868 -0.110 0.000 1.259 291 T HN 0.495 nan 8.240 nan 0.000 0.520 292 N N -0.069 118.592 118.700 -0.066 0.000 2.251 292 N HA 0.052 4.792 4.740 0.000 0.000 0.217 292 N C 0.092 175.702 175.510 0.166 0.000 1.124 292 N CA -0.447 52.606 53.050 0.005 0.000 0.843 292 N CB 0.139 38.597 38.487 -0.049 0.000 1.024 292 N HN 0.810 nan 8.380 nan 0.000 0.501 293 Q N 1.136 120.975 119.800 0.066 0.000 2.307 293 Q HA 0.257 4.597 4.340 0.000 0.000 0.259 293 Q C -1.147 174.741 176.000 -0.188 0.000 0.998 293 Q CA -0.664 55.090 55.803 -0.081 0.000 0.923 293 Q CB 0.680 29.326 28.738 -0.153 0.000 1.196 293 Q HN 0.282 nan 8.270 nan 0.000 0.416 294 L N 5.356 126.348 121.223 -0.385 0.000 2.307 294 L HA 0.449 4.790 4.340 0.000 0.000 0.282 294 L C -1.112 175.483 176.870 -0.458 0.000 1.051 294 L CA -0.353 54.074 54.840 -0.688 0.000 0.804 294 L CB 1.116 42.656 42.059 -0.865 0.000 1.197 294 L HN 0.623 nan 8.230 nan 0.000 0.431 295 I N 6.213 126.553 120.570 -0.383 0.000 2.441 295 I HA 0.425 4.595 4.170 0.000 0.000 0.295 295 I C -0.277 175.766 176.117 -0.124 0.000 0.994 295 I CA -0.398 60.737 61.300 -0.274 0.000 1.144 295 I CB 1.516 39.375 38.000 -0.235 0.000 1.314 295 I HN 0.528 nan 8.210 nan 0.000 0.445 296 I N 5.442 125.999 120.570 -0.021 0.000 2.499 296 I HA 0.341 4.511 4.170 0.000 0.000 0.288 296 I C -0.208 176.003 176.117 0.157 0.000 1.048 296 I CA -0.630 60.708 61.300 0.064 0.000 1.062 296 I CB 2.125 40.162 38.000 0.061 0.000 1.238 296 I HN 0.619 nan 8.210 nan 0.000 0.426 297 C N 2.861 122.248 119.300 0.145 0.000 2.358 297 C HA 0.907 5.368 4.460 0.000 0.000 0.342 297 C C 0.205 175.301 174.990 0.177 0.000 1.234 297 C CA -0.458 58.652 59.018 0.153 0.000 1.969 297 C CB 0.850 28.645 27.740 0.091 0.000 2.346 297 C HN 0.826 nan 8.230 nan 0.000 0.525 298 S N 1.348 117.174 115.700 0.209 0.000 2.625 298 S HA 0.837 5.307 4.470 0.000 0.000 0.271 298 S C -1.286 173.415 174.600 0.169 0.000 1.161 298 S CA -0.535 57.776 58.200 0.186 0.000 0.820 298 S CB 1.683 64.993 63.200 0.183 0.000 1.137 298 S HN 1.216 nan 8.310 nan 0.000 0.470 299 N N 0.099 118.881 118.700 0.137 0.000 2.494 299 N HA 0.480 5.220 4.740 0.000 0.000 0.270 299 N C -1.665 173.915 175.510 0.117 0.000 1.285 299 N CA -0.628 52.495 53.050 0.122 0.000 0.812 299 N CB 1.531 40.083 38.487 0.110 0.000 1.557 299 N HN 0.336 nan 8.380 nan 0.000 0.487 300 D N 0.432 120.904 120.400 0.120 0.000 2.643 300 D HA 0.359 5.000 4.640 0.000 0.000 0.244 300 D C 0.768 177.136 176.300 0.113 0.000 1.257 300 D CA -0.365 53.712 54.000 0.127 0.000 0.831 300 D CB -0.234 40.668 40.800 0.170 0.000 1.043 300 D HN 0.638 nan 8.370 nan 0.000 0.488 301 I N 0.231 120.870 120.570 0.115 0.000 2.248 301 I HA -0.283 3.887 4.170 0.000 0.000 0.248 301 I C 1.884 178.055 176.117 0.090 0.000 1.107 301 I CA 1.197 62.569 61.300 0.120 0.000 1.373 301 I CB 0.036 38.141 38.000 0.174 0.000 1.055 301 I HN 0.166 nan 8.210 nan 0.000 0.418 302 E N 0.080 120.321 120.200 0.070 0.000 2.204 302 E HA -0.183 4.168 4.350 0.000 0.000 0.195 302 E C 1.538 178.145 176.600 0.013 0.000 0.990 302 E CA 0.991 57.412 56.400 0.034 0.000 0.821 302 E CB 0.035 29.738 29.700 0.006 0.000 0.750 302 E HN 0.421 nan 8.360 nan 0.000 0.477 303 M N -0.924 118.691 119.600 0.026 0.000 2.405 303 M HA 0.218 4.698 4.480 0.000 0.000 0.292 303 M C 0.876 177.227 176.300 0.084 0.000 1.111 303 M CA 0.293 55.608 55.300 0.024 0.000 0.979 303 M CB 0.744 33.328 32.600 -0.026 0.000 1.426 303 M HN 0.181 nan 8.290 nan 0.000 0.509 304 G N 0.981 109.827 108.800 0.077 0.000 2.160 304 G HA2 -0.194 3.766 3.960 0.000 0.000 0.251 304 G HA3 -0.194 3.766 3.960 0.000 0.000 0.251 304 G C 0.447 175.398 174.900 0.085 0.000 1.008 304 G CA 0.150 45.295 45.100 0.075 0.000 0.724 304 G HN 0.636 nan 8.290 nan 0.000 0.514 305 G N -0.894 107.970 108.800 0.106 0.000 2.606 305 G HA2 0.816 4.776 3.960 0.000 0.000 0.262 305 G HA3 0.816 4.776 3.960 0.000 0.000 0.262 305 G C 0.834 175.779 174.900 0.076 0.000 1.394 305 G CA 0.052 45.211 45.100 0.097 0.000 1.044 305 G HN 1.099 nan 8.290 nan 0.000 0.553 306 G N -1.305 107.530 108.800 0.059 0.000 2.543 306 G HA2 0.472 4.432 3.960 0.000 0.000 0.267 306 G HA3 0.472 4.432 3.960 0.000 0.000 0.267 306 G C -0.579 174.347 174.900 0.045 0.000 1.406 306 G CA -0.207 44.916 45.100 0.038 0.000 1.048 306 G HN 0.719 nan 8.290 nan 0.000 0.548 307 S N -0.302 115.402 115.700 0.006 0.000 2.596 307 S HA 0.562 5.032 4.470 0.000 0.000 0.318 307 S C -0.608 173.959 174.600 -0.055 0.000 1.097 307 S CA -0.363 57.835 58.200 -0.004 0.000 1.080 307 S CB 1.490 64.671 63.200 -0.033 0.000 0.991 307 S HN 0.587 nan 8.310 nan 0.000 0.471 308 M N 3.730 123.314 119.600 -0.027 0.000 2.518 308 M HA 0.611 5.091 4.480 0.000 0.000 0.300 308 M C -2.185 174.022 176.300 -0.154 0.000 1.175 308 M CA -0.627 54.575 55.300 -0.163 0.000 0.890 308 M CB 1.334 33.749 32.600 -0.308 0.000 1.710 308 M HN 0.584 nan 8.290 nan 0.000 0.453 309 L N 4.476 125.574 121.223 -0.208 0.000 2.307 309 L HA 0.529 4.869 4.340 0.000 0.000 0.284 309 L C -1.381 175.398 176.870 -0.152 0.000 1.023 309 L CA -0.667 54.163 54.840 -0.017 0.000 0.810 309 L CB 1.101 43.282 42.059 0.203 0.000 1.231 309 L HN 0.696 nan 8.230 nan 0.000 0.423 310 Y N 0.719 121.082 120.300 0.106 0.000 2.621 310 Y HA 0.657 5.207 4.550 0.000 0.000 0.334 310 Y C 0.435 176.325 175.900 -0.017 0.000 1.074 310 Y CA -0.612 57.534 58.100 0.077 0.000 1.149 310 Y CB 2.317 40.794 38.460 0.029 0.000 1.302 310 Y HN 0.422 nan 8.280 nan 0.000 0.501 311 T N 0.984 115.612 114.554 0.123 0.000 2.889 311 T HA 0.724 5.074 4.350 0.000 0.000 0.315 311 T C -1.759 172.902 174.700 -0.064 0.000 1.291 311 T CA -0.481 61.565 62.100 -0.090 0.000 1.028 311 T CB 0.855 69.549 68.868 -0.291 0.000 1.235 311 T HN 0.877 nan 8.240 nan 0.000 0.491 312 V N 1.106 120.935 119.914 -0.141 0.000 3.253 312 V HA 0.735 4.855 4.120 0.000 0.000 0.300 312 V C -1.538 174.453 176.094 -0.173 0.000 1.398 312 V CA -1.272 60.950 62.300 -0.130 0.000 1.067 312 V CB 2.103 33.851 31.823 -0.124 0.000 1.102 312 V HN 0.811 nan 8.190 nan 0.000 0.455 313 N N 1.260 119.854 118.700 -0.176 0.000 2.419 313 N HA 0.661 5.401 4.740 0.000 0.000 0.277 313 N C 0.199 175.583 175.510 -0.210 0.000 1.006 313 N CA 0.478 53.423 53.050 -0.174 0.000 0.923 313 N CB 1.967 40.336 38.487 -0.196 0.000 1.140 313 N HN 1.220 nan 8.380 nan 0.000 0.488 314 G N 0.360 109.128 108.800 -0.053 0.000 2.563 314 G HA2 0.269 4.229 3.960 0.000 0.000 0.283 314 G HA3 0.269 4.229 3.960 0.000 0.000 0.283 314 G C 0.593 175.430 174.900 -0.105 0.000 1.309 314 G CA -0.368 44.752 45.100 0.032 0.000 1.022 314 G HN 0.431 nan 8.290 nan 0.000 0.501 315 F N 0.585 120.571 119.950 0.061 0.000 2.216 315 F HA 0.258 4.785 4.527 0.000 0.000 0.300 315 F C 1.697 177.442 175.800 -0.093 0.000 1.085 315 F CA 1.626 59.500 58.000 -0.211 0.000 1.326 315 F CB -0.052 38.747 39.000 -0.334 0.000 1.027 315 F HN 0.517 nan 8.300 nan 0.000 0.497 316 A N -1.103 121.817 122.820 0.165 0.000 2.588 316 A HA 0.521 4.841 4.320 0.000 0.000 0.290 316 A C -0.596 176.855 177.584 -0.222 0.000 1.136 316 A CA -1.040 51.016 52.037 0.031 0.000 0.681 316 A CB 0.814 19.877 19.000 0.105 0.000 1.282 316 A HN -0.048 nan 8.150 nan 0.000 0.421 317 K N 0.387 120.648 120.400 -0.231 0.000 2.319 317 K HA 0.380 4.700 4.320 0.000 0.000 0.265 317 K C 0.798 177.018 176.600 -0.633 0.000 1.000 317 K CA 0.483 56.546 56.287 -0.373 0.000 0.943 317 K CB 0.485 32.856 32.500 -0.216 0.000 0.950 317 K HN 0.863 nan 8.250 nan 0.000 0.485 318 G N 0.890 109.199 108.800 -0.818 0.000 2.614 318 G HA2 -0.077 3.884 3.960 0.000 0.000 0.239 318 G HA3 -0.077 3.884 3.960 0.000 0.000 0.239 318 G C -0.599 174.144 174.900 -0.262 0.000 1.240 318 G CA -0.100 44.560 45.100 -0.733 0.000 0.842 318 G HN 0.693 nan 8.290 nan 0.000 0.584 319 H N 0.377 119.357 119.070 -0.150 0.000 2.582 319 H HA 0.254 4.810 4.556 0.000 0.000 0.345 319 H C 0.248 175.604 175.328 0.047 0.000 1.104 319 H CA -0.305 55.732 56.048 -0.018 0.000 1.390 319 H CB 0.915 30.724 29.762 0.079 0.000 1.461 319 H HN 0.210 nan 8.280 nan 0.000 0.551 320 Q N 4.075 123.532 119.800 -0.573 0.000 2.452 320 Q HA 0.121 4.461 4.340 0.000 0.000 0.230 320 Q C 0.137 175.974 176.000 -0.270 0.000 1.180 320 Q CA -0.163 55.450 55.803 -0.317 0.000 0.914 320 Q CB -0.028 28.579 28.738 -0.218 0.000 1.408 320 Q HN 0.800 nan 8.270 nan 0.000 0.520 321 S N 0.512 116.322 115.700 0.184 0.000 2.634 321 S HA 0.132 4.602 4.470 0.000 0.000 0.254 321 S C 1.059 175.808 174.600 0.249 0.000 1.299 321 S CA -0.625 57.737 58.200 0.269 0.000 0.974 321 S CB 0.272 63.702 63.200 0.385 0.000 1.001 321 S HN 0.541 nan 8.310 nan 0.000 0.584 322 F N 2.563 122.556 119.950 0.071 0.000 2.147 322 F HA -0.184 4.343 4.527 0.000 0.000 0.301 322 F C 2.773 178.441 175.800 -0.219 0.000 1.084 322 F CA 2.283 60.241 58.000 -0.071 0.000 1.268 322 F CB -0.624 38.305 39.000 -0.118 0.000 1.009 322 F HN 0.725 nan 8.300 nan 0.000 0.486 323 Q N -0.893 118.675 119.800 -0.388 0.000 2.437 323 Q HA -0.188 4.152 4.340 0.000 0.000 0.210 323 Q C 1.397 177.017 176.000 -0.633 0.000 0.972 323 Q CA 1.437 56.871 55.803 -0.616 0.000 0.903 323 Q CB -1.139 27.238 28.738 -0.602 0.000 0.967 323 Q HN 0.475 nan 8.270 nan 0.000 0.486 324 F N 0.681 120.562 119.950 -0.116 0.000 2.721 324 F HA 0.299 4.826 4.527 0.000 0.000 0.301 324 F C 0.906 176.634 175.800 -0.121 0.000 1.096 324 F CA -0.672 57.273 58.000 -0.091 0.000 1.308 324 F CB 0.006 38.968 39.000 -0.064 0.000 1.086 324 F HN -0.026 nan 8.300 nan 0.000 0.587 325 Q N 0.906 120.666 119.800 -0.068 0.000 2.432 325 Q HA 0.147 4.487 4.340 0.000 0.000 0.264 325 Q C 0.084 176.029 176.000 -0.091 0.000 1.035 325 Q CA 0.338 56.094 55.803 -0.078 0.000 0.908 325 Q CB 0.489 29.141 28.738 -0.143 0.000 1.280 325 Q HN 0.014 nan 8.270 nan 0.000 0.455 326 L N 0.000 121.201 121.223 -0.038 0.000 2.949 326 L HA 0.000 4.340 4.340 0.000 0.000 0.249 326 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 326 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502