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 2cmz_1_B DATA FIRST_RESID 1 DATA SEQUENCE KFTIVFPHNQ KGNWKNVPSN YHYcPSSSDL NWHNDLIGTA IQVKMPKSHK DATA SEQUENCE AIQADGWMcH ASKWVTTcDF RWYGPKYITQ SIRSFTPSVE QcKESIEQTK DATA SEQUENCE QGTWLNPGFP PQScGYATVT DAEAVIVQVT PHHVLVDEYT GEWVDSQFIN DATA SEQUENCE GKcSNYIcPT VHNSTTWHSD YKVKGLcDSN LISMDITFFS EDGELSSLGK DATA SEQUENCE EGTGFRSNYF AYETGGKAcK MQYcKHWGVR LPSGVWFEMA DKDLFAAARF DATA SEQUENCE PEcPEGSSIS APSQTSVDVS LIQDVERILD YSLcQETWSK IRAGLPISPV DATA SEQUENCE DLSYLAPKNP GTGPAFTIIN GTLKYFETRY IRVDIAAPIL SRMVGMISGT DATA SEQUENCE TTERELWDDW APYEDVEIGP NGVLRTSSGY KFPLYMIGHG MLDSDLHLSS DATA SEQUENCE KAQVFEHPHI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.356 176.600 -0.406 0.000 0.988 1 K CA 0.000 56.150 56.287 -0.228 0.000 0.838 1 K CB 0.000 32.334 32.500 -0.276 0.000 1.064 2 F N 1.937 121.854 119.950 -0.056 0.000 2.449 2 F HA 0.394 4.922 4.527 0.001 0.000 0.342 2 F C -0.151 175.612 175.800 -0.062 0.000 1.127 2 F CA -0.647 57.319 58.000 -0.058 0.000 0.975 2 F CB 2.178 41.129 39.000 -0.081 0.000 1.146 2 F HN -0.274 nan 8.300 nan 0.000 0.444 3 T N 5.590 120.218 114.554 0.124 0.000 2.799 3 T HA 0.713 5.064 4.350 0.002 0.000 0.286 3 T C -0.140 174.621 174.700 0.103 0.000 0.973 3 T CA -0.341 61.806 62.100 0.078 0.000 1.035 3 T CB 0.503 69.395 68.868 0.039 0.000 0.932 3 T HN 0.522 nan 8.240 nan 0.000 0.469 4 I N 0.052 120.684 120.570 0.103 0.000 3.174 4 I HA 0.870 5.041 4.170 0.002 0.000 0.313 4 I C -0.458 175.773 176.117 0.190 0.000 1.155 4 I CA -1.688 59.700 61.300 0.148 0.000 0.977 4 I CB 1.950 40.046 38.000 0.159 0.000 1.248 4 I HN 0.378 nan 8.210 nan 0.000 0.453 5 V N 0.123 120.178 119.914 0.235 0.000 2.713 5 V HA 0.701 4.822 4.120 0.002 0.000 0.307 5 V C -0.986 175.416 176.094 0.513 0.000 1.052 5 V CA -0.502 61.989 62.300 0.319 0.000 0.967 5 V CB 1.555 33.529 31.823 0.252 0.000 1.019 5 V HN 0.787 nan 8.190 nan 0.000 0.459 6 F N 2.514 122.666 119.950 0.337 0.000 2.641 6 F HA 0.719 5.247 4.527 0.001 0.000 0.308 6 F C -2.753 173.057 175.800 0.017 0.000 1.105 6 F CA -2.167 55.982 58.000 0.249 0.000 0.964 6 F CB 2.767 41.899 39.000 0.220 0.000 1.294 6 F HN 0.410 nan 8.300 nan 0.000 0.442 7 P HA -0.025 nan 4.420 nan 0.000 0.261 7 P C -0.065 177.258 177.300 0.039 0.000 1.173 7 P CA 0.646 63.379 63.100 -0.612 0.000 0.760 7 P CB 0.020 31.357 31.700 -0.604 0.000 0.783 8 H N 0.862 119.885 119.070 -0.078 0.000 2.563 8 H HA 0.103 4.660 4.556 0.001 0.000 0.272 8 H C 0.065 175.436 175.328 0.072 0.000 1.005 8 H CA -0.310 55.766 56.048 0.047 0.000 1.171 8 H CB -0.016 29.756 29.762 0.017 0.000 1.351 8 H HN 0.249 nan 8.280 nan 0.000 0.602 9 N N 1.411 120.279 118.700 0.281 0.000 2.487 9 N HA 0.035 4.776 4.740 0.002 0.000 0.292 9 N C 0.405 175.994 175.510 0.132 0.000 1.108 9 N CA -0.267 52.851 53.050 0.114 0.000 0.956 9 N CB 1.974 40.573 38.487 0.187 0.000 1.176 9 N HN 0.418 nan 8.380 nan 0.000 0.484 10 Q N 0.248 119.952 119.800 -0.161 0.000 2.354 10 Q HA 0.011 4.351 4.340 0.002 0.000 0.203 10 Q C -0.084 175.110 176.000 -1.344 0.000 0.933 10 Q CA 0.941 56.493 55.803 -0.418 0.000 0.901 10 Q CB 0.418 28.980 28.738 -0.292 0.000 1.007 10 Q HN 0.539 nan 8.270 nan 0.000 0.495 11 K N -1.519 118.197 120.400 -1.140 0.000 2.480 11 K HA 0.668 4.989 4.320 0.002 0.000 0.258 11 K C -0.738 175.299 176.600 -0.938 0.000 0.990 11 K CA -0.941 54.608 56.287 -1.232 0.000 0.857 11 K CB 1.755 33.831 32.500 -0.706 0.000 1.384 11 K HN -0.053 nan 8.250 nan 0.000 0.446 12 G N 0.240 108.472 108.800 -0.947 0.000 2.498 12 G HA2 0.239 4.200 3.960 0.002 0.000 0.312 12 G HA3 0.239 4.200 3.960 0.002 0.000 0.312 12 G C -1.183 172.804 174.900 -1.521 0.000 1.230 12 G CA -0.699 43.225 45.100 -1.960 0.000 0.968 12 G HN 0.567 nan 8.290 nan 0.000 0.481 13 N N 0.809 118.588 118.700 -1.534 0.000 3.234 13 N HA 0.132 4.873 4.740 0.002 0.000 0.272 13 N C -0.713 174.514 175.510 -0.472 0.000 1.254 13 N CA -0.677 51.946 53.050 -0.712 0.000 1.087 13 N CB 0.095 38.317 38.487 -0.443 0.000 1.356 13 N HN 0.446 nan 8.380 nan 0.000 0.511 14 W N 2.132 123.321 121.300 -0.186 0.000 2.210 14 W HA 0.172 4.833 4.660 0.001 0.000 0.330 14 W C 0.598 177.099 176.519 -0.031 0.000 1.334 14 W CA -0.435 56.874 57.345 -0.060 0.000 1.227 14 W CB 0.686 30.148 29.460 0.004 0.000 1.178 14 W HN 0.042 nan 8.180 nan 0.000 0.560 15 K N 2.212 122.765 120.400 0.255 0.000 2.482 15 K HA 0.278 4.599 4.320 0.002 0.000 0.257 15 K C -0.444 176.374 176.600 0.363 0.000 0.969 15 K CA -1.230 55.184 56.287 0.211 0.000 0.842 15 K CB 1.178 33.739 32.500 0.102 0.000 1.359 15 K HN 0.246 nan 8.250 nan 0.000 0.441 16 N N 0.616 119.498 118.700 0.304 0.000 2.441 16 N HA 0.020 4.760 4.740 0.002 0.000 0.251 16 N C -0.577 175.189 175.510 0.425 0.000 1.242 16 N CA -0.025 53.216 53.050 0.317 0.000 0.898 16 N CB 0.575 39.188 38.487 0.210 0.000 1.100 16 N HN 0.193 nan 8.380 nan 0.000 0.443 17 V N 4.113 124.255 119.914 0.381 0.000 2.455 17 V HA 0.158 4.279 4.120 0.002 0.000 0.273 17 V C -1.733 174.463 176.094 0.171 0.000 1.045 17 V CA -1.251 61.214 62.300 0.274 0.000 0.976 17 V CB 0.581 32.593 31.823 0.314 0.000 0.993 17 V HN 0.578 nan 8.190 nan 0.000 0.475 18 P HA 0.145 nan 4.420 nan 0.000 0.268 18 P C 0.899 178.175 177.300 -0.039 0.000 1.204 18 P CA 0.130 63.256 63.100 0.043 0.000 0.768 18 P CB 0.638 32.342 31.700 0.007 0.000 0.842 19 S N 1.665 117.349 115.700 -0.028 0.000 2.419 19 S HA -0.149 4.322 4.470 0.002 0.000 0.235 19 S C 1.340 175.801 174.600 -0.231 0.000 1.019 19 S CA 1.476 59.645 58.200 -0.052 0.000 0.982 19 S CB -0.669 62.543 63.200 0.021 0.000 0.789 19 S HN 0.689 nan 8.310 nan 0.000 0.490 20 N N -0.151 118.418 118.700 -0.218 0.000 2.313 20 N HA -0.038 4.702 4.740 0.002 0.000 0.207 20 N C -0.547 174.742 175.510 -0.368 0.000 1.141 20 N CA -0.081 52.806 53.050 -0.270 0.000 0.830 20 N CB -0.347 38.070 38.487 -0.117 0.000 1.008 20 N HN 0.337 nan 8.380 nan 0.000 0.481 21 Y N 1.164 121.028 120.300 -0.728 0.000 2.464 21 Y HA 0.348 4.899 4.550 0.002 0.000 0.326 21 Y C -1.141 174.166 175.900 -0.988 0.000 0.969 21 Y CA -1.802 55.923 58.100 -0.626 0.000 1.270 21 Y CB 0.247 38.478 38.460 -0.382 0.000 1.103 21 Y HN 0.133 nan 8.280 nan 0.000 0.491 22 H N 5.446 124.042 119.070 -0.791 0.000 2.348 22 H HA 0.147 4.704 4.556 0.002 0.000 0.232 22 H C -1.213 173.674 175.328 -0.735 0.000 1.419 22 H CA -0.737 54.410 56.048 -1.502 0.000 1.416 22 H CB 0.188 29.038 29.762 -1.520 0.000 1.510 22 H HN 0.630 nan 8.280 nan 0.000 0.507 23 Y N 1.353 121.345 120.300 -0.514 0.000 2.620 23 Y HA 0.118 4.669 4.550 0.001 0.000 0.330 23 Y C -0.414 175.616 175.900 0.216 0.000 1.186 23 Y CA -0.226 57.806 58.100 -0.114 0.000 1.467 23 Y CB 0.356 38.749 38.460 -0.113 0.000 1.262 23 Y HN 0.501 nan 8.280 nan 0.000 0.550 24 c N 9.541 127.762 118.600 -0.632 0.000 2.441 24 c HA 0.290 4.860 4.570 0.002 0.000 0.318 24 c C -1.051 172.569 174.090 -0.783 0.000 1.222 24 c CA -1.197 54.876 56.329 -0.426 0.000 1.474 24 c CB 1.809 44.315 42.510 -0.008 0.000 2.125 24 c HN 0.749 nan 8.230 nan 0.000 0.479 25 P HA -0.150 nan 4.420 nan 0.000 0.217 25 P C 1.368 178.687 177.300 0.032 0.000 1.151 25 P CA 1.738 64.796 63.100 -0.070 0.000 0.849 25 P CB -0.047 31.702 31.700 0.083 0.000 0.787 26 S N -0.977 114.813 115.700 0.150 0.000 2.603 26 S HA -0.053 4.418 4.470 0.002 0.000 0.229 26 S C 1.782 176.675 174.600 0.489 0.000 0.972 26 S CA 0.807 59.218 58.200 0.351 0.000 0.935 26 S CB -1.401 62.136 63.200 0.560 0.000 0.769 26 S HN 0.279 nan 8.310 nan 0.000 0.536 27 S N 1.885 117.692 115.700 0.179 0.000 2.481 27 S HA -0.056 4.415 4.470 0.002 0.000 0.231 27 S C 1.698 176.356 174.600 0.097 0.000 0.996 27 S CA 0.694 58.883 58.200 -0.018 0.000 0.942 27 S CB -0.720 62.335 63.200 -0.242 0.000 0.768 27 S HN 0.734 nan 8.310 nan 0.000 0.520 28 S N 0.175 115.980 115.700 0.175 0.000 2.556 28 S HA 0.167 4.638 4.470 0.002 0.000 0.216 28 S C 0.158 174.855 174.600 0.162 0.000 0.970 28 S CA -0.347 57.944 58.200 0.152 0.000 0.912 28 S CB -0.346 62.934 63.200 0.133 0.000 0.790 28 S HN 0.400 nan 8.310 nan 0.000 0.504 29 D N 1.935 122.492 120.400 0.261 0.000 2.344 29 D HA 0.164 4.805 4.640 0.002 0.000 0.253 29 D C 0.909 177.218 176.300 0.016 0.000 1.255 29 D CA -0.159 53.897 54.000 0.094 0.000 0.894 29 D CB 0.499 41.287 40.800 -0.020 0.000 1.067 29 D HN 0.249 nan 8.370 nan 0.000 0.492 30 L N 3.718 124.837 121.223 -0.174 0.000 2.456 30 L HA -0.113 4.228 4.340 0.002 0.000 0.224 30 L C 2.004 178.527 176.870 -0.579 0.000 1.148 30 L CA 0.347 54.919 54.840 -0.447 0.000 0.825 30 L CB -0.201 41.383 42.059 -0.791 0.000 0.937 30 L HN 0.402 nan 8.230 nan 0.000 0.450 31 N N -0.273 118.194 118.700 -0.389 0.000 2.331 31 N HA -0.153 4.588 4.740 0.002 0.000 0.180 31 N C 1.247 176.693 175.510 -0.105 0.000 1.019 31 N CA 1.494 54.374 53.050 -0.284 0.000 0.881 31 N CB 0.081 38.403 38.487 -0.275 0.000 0.972 31 N HN 0.614 nan 8.380 nan 0.000 0.435 32 W N -0.582 120.531 121.300 -0.310 0.000 2.355 32 W HA 0.342 5.003 4.660 0.002 0.000 0.303 32 W C -0.475 175.740 176.519 -0.507 0.000 0.939 32 W CA -0.351 56.762 57.345 -0.388 0.000 1.377 32 W CB -0.939 28.255 29.460 -0.443 0.000 1.048 32 W HN -0.110 nan 8.180 nan 0.000 0.542 33 H N 2.755 121.947 119.070 0.205 0.000 2.645 33 H HA 0.361 4.918 4.556 0.002 0.000 0.257 33 H C -0.773 174.526 175.328 -0.048 0.000 1.269 33 H CA -0.308 55.754 56.048 0.024 0.000 1.409 33 H CB 0.131 29.900 29.762 0.013 0.000 1.434 33 H HN 0.078 nan 8.280 nan 0.000 0.505 34 N N 0.081 118.795 118.700 0.024 0.000 2.284 34 N HA 0.062 4.803 4.740 0.002 0.000 0.289 34 N C 0.077 175.601 175.510 0.023 0.000 1.179 34 N CA -0.705 52.336 53.050 -0.015 0.000 0.774 34 N CB 1.014 39.421 38.487 -0.133 0.000 1.548 34 N HN -0.118 nan 8.380 nan 0.000 0.473 35 D N -0.139 120.274 120.400 0.021 0.000 2.271 35 D HA -0.015 4.626 4.640 0.002 0.000 0.207 35 D C 0.056 176.380 176.300 0.041 0.000 0.983 35 D CA 1.188 55.205 54.000 0.028 0.000 0.878 35 D CB -0.022 40.792 40.800 0.025 0.000 0.920 35 D HN 0.469 nan 8.370 nan 0.000 0.479 36 L N 0.630 121.889 121.223 0.060 0.000 2.334 36 L HA 0.375 4.716 4.340 0.002 0.000 0.277 36 L C 0.105 177.077 176.870 0.169 0.000 1.075 36 L CA -0.701 54.197 54.840 0.097 0.000 0.804 36 L CB 1.520 43.654 42.059 0.125 0.000 1.174 36 L HN -0.217 nan 8.230 nan 0.000 0.438 37 I N 1.396 122.018 120.570 0.085 0.000 2.359 37 I HA 0.381 4.552 4.170 0.002 0.000 0.294 37 I C 0.780 176.820 176.117 -0.128 0.000 0.987 37 I CA -0.089 61.230 61.300 0.030 0.000 1.225 37 I CB 1.551 39.541 38.000 -0.016 0.000 1.366 37 I HN 0.609 nan 8.210 nan 0.000 0.466 38 G N 2.943 111.559 108.800 -0.306 0.000 2.425 38 G HA2 0.576 4.537 3.960 0.002 0.000 0.302 38 G HA3 0.576 4.537 3.960 0.002 0.000 0.302 38 G C -0.744 173.887 174.900 -0.448 0.000 1.159 38 G CA -0.207 44.362 45.100 -0.885 0.000 0.865 38 G HN 0.513 nan 8.290 nan 0.000 0.515 39 T N -0.805 113.518 114.554 -0.386 0.000 2.982 39 T HA 0.589 4.940 4.350 0.002 0.000 0.321 39 T C 0.109 174.753 174.700 -0.094 0.000 1.229 39 T CA 0.169 62.173 62.100 -0.160 0.000 1.044 39 T CB 1.119 69.956 68.868 -0.051 0.000 1.184 39 T HN 1.244 nan 8.240 nan 0.000 0.477 40 A N 3.899 126.678 122.820 -0.068 0.000 2.531 40 A HA 0.578 4.899 4.320 0.002 0.000 0.236 40 A C 0.175 177.756 177.584 -0.006 0.000 1.062 40 A CA -0.230 51.780 52.037 -0.044 0.000 0.760 40 A CB -0.210 18.765 19.000 -0.042 0.000 0.995 40 A HN 0.995 nan 8.150 nan 0.000 0.501 41 I N 1.664 122.225 120.570 -0.015 0.000 2.534 41 I HA 0.197 4.368 4.170 0.002 0.000 0.286 41 I C -0.589 175.490 176.117 -0.063 0.000 1.094 41 I CA -0.570 60.719 61.300 -0.018 0.000 1.055 41 I CB 1.464 39.473 38.000 0.015 0.000 1.225 41 I HN 0.678 nan 8.210 nan 0.000 0.435 42 Q N 4.783 124.553 119.800 -0.049 0.000 2.330 42 Q HA 0.366 4.707 4.340 0.002 0.000 0.279 42 Q C -1.045 174.906 176.000 -0.082 0.000 1.024 42 Q CA 0.292 56.060 55.803 -0.058 0.000 0.900 42 Q CB 2.023 30.741 28.738 -0.034 0.000 1.221 42 Q HN 0.581 nan 8.270 nan 0.000 0.396 43 V N 2.598 122.452 119.914 -0.101 0.000 3.167 43 V HA 0.335 4.456 4.120 0.002 0.000 0.293 43 V C -1.268 174.767 176.094 -0.098 0.000 1.379 43 V CA -0.931 61.295 62.300 -0.124 0.000 1.019 43 V CB 2.800 34.451 31.823 -0.288 0.000 1.115 43 V HN 0.655 nan 8.190 nan 0.000 0.442 44 K N 3.267 123.616 120.400 -0.084 0.000 2.318 44 K HA 0.776 5.097 4.320 0.002 0.000 0.249 44 K C -1.022 175.564 176.600 -0.022 0.000 0.942 44 K CA -0.658 55.592 56.287 -0.062 0.000 0.808 44 K CB 2.759 35.223 32.500 -0.059 0.000 1.189 44 K HN 0.645 nan 8.250 nan 0.000 0.428 45 M N 1.992 121.584 119.600 -0.014 0.000 2.457 45 M HA 0.318 4.799 4.480 0.002 0.000 0.300 45 M C -2.637 173.692 176.300 0.049 0.000 1.141 45 M CA -1.936 53.384 55.300 0.033 0.000 0.901 45 M CB 3.030 35.599 32.600 -0.052 0.000 1.687 45 M HN 0.158 nan 8.290 nan 0.000 0.449 46 P HA 0.085 nan 4.420 nan 0.000 0.270 46 P C -1.411 175.961 177.300 0.120 0.000 1.242 46 P CA -0.114 63.040 63.100 0.090 0.000 0.768 46 P CB 0.275 31.940 31.700 -0.059 0.000 0.820 47 K N 3.024 123.509 120.400 0.141 0.000 2.326 47 K HA 0.140 4.461 4.320 0.002 0.000 0.275 47 K C 0.175 176.971 176.600 0.327 0.000 1.018 47 K CA -0.155 56.230 56.287 0.162 0.000 0.962 47 K CB 0.429 32.999 32.500 0.116 0.000 0.953 47 K HN 0.267 nan 8.250 nan 0.000 0.475 48 S N 3.375 119.207 115.700 0.220 0.000 2.533 48 S HA 0.056 4.527 4.470 0.002 0.000 0.282 48 S C -0.686 174.060 174.600 0.244 0.000 1.304 48 S CA -0.327 57.988 58.200 0.191 0.000 1.063 48 S CB -0.049 63.190 63.200 0.065 0.000 0.881 48 S HN 0.788 nan 8.310 nan 0.000 0.493 49 H N 2.140 121.318 119.070 0.180 0.000 3.064 49 H HA 0.434 4.991 4.556 0.001 0.000 0.352 49 H C -1.339 174.042 175.328 0.088 0.000 1.260 49 H CA -1.060 55.047 56.048 0.099 0.000 1.160 49 H CB 0.447 30.242 29.762 0.056 0.000 1.879 49 H HN 0.443 nan 8.280 nan 0.000 0.544 50 K N 0.959 121.421 120.400 0.103 0.000 2.168 50 K HA 0.450 4.771 4.320 0.002 0.000 0.258 50 K C 0.489 177.158 176.600 0.115 0.000 1.010 50 K CA -0.076 56.241 56.287 0.050 0.000 0.929 50 K CB 0.896 33.418 32.500 0.037 0.000 0.998 50 K HN 0.709 nan 8.250 nan 0.000 0.479 51 A N 2.500 125.346 122.820 0.043 0.000 2.613 51 A HA -0.045 4.276 4.320 0.002 0.000 0.230 51 A C 0.274 177.880 177.584 0.037 0.000 1.051 51 A CA 0.381 52.438 52.037 0.034 0.000 0.754 51 A CB -0.325 18.665 19.000 -0.016 0.000 0.979 51 A HN 0.606 nan 8.150 nan 0.000 0.510 52 I N 1.519 122.098 120.570 0.014 0.000 2.342 52 I HA 0.174 4.345 4.170 0.002 0.000 0.291 52 I C 0.644 176.756 176.117 -0.009 0.000 1.010 52 I CA -0.022 61.271 61.300 -0.010 0.000 1.308 52 I CB 1.001 38.980 38.000 -0.034 0.000 1.400 52 I HN 0.786 nan 8.210 nan 0.000 0.488 53 Q N 5.949 125.726 119.800 -0.040 0.000 2.303 53 Q HA 0.558 4.899 4.340 0.002 0.000 0.257 53 Q C -0.985 175.027 176.000 0.020 0.000 0.941 53 Q CA -0.682 55.077 55.803 -0.073 0.000 0.931 53 Q CB 1.562 30.164 28.738 -0.227 0.000 1.215 53 Q HN 0.819 nan 8.270 nan 0.000 0.437 54 A N 5.023 127.920 122.820 0.129 0.000 2.260 54 A HA 0.300 4.621 4.320 0.002 0.000 0.314 54 A C -0.625 177.107 177.584 0.247 0.000 1.257 54 A CA -0.721 51.460 52.037 0.239 0.000 0.871 54 A CB 0.616 19.874 19.000 0.430 0.000 1.166 54 A HN 0.834 nan 8.150 nan 0.000 0.522 55 D N 1.618 122.136 120.400 0.195 0.000 2.389 55 D HA 0.473 5.114 4.640 0.002 0.000 0.247 55 D C 0.517 176.806 176.300 -0.019 0.000 1.128 55 D CA 1.138 55.194 54.000 0.092 0.000 0.884 55 D CB 1.738 42.571 40.800 0.055 0.000 1.194 55 D HN 0.743 nan 8.370 nan 0.000 0.441 56 G N 1.101 109.787 108.800 -0.190 0.000 2.682 56 G HA2 0.503 4.464 3.960 0.002 0.000 0.303 56 G HA3 0.503 4.464 3.960 0.002 0.000 0.303 56 G C -2.126 172.306 174.900 -0.779 0.000 1.341 56 G CA -0.914 43.828 45.100 -0.595 0.000 0.784 56 G HN 0.421 nan 8.290 nan 0.000 0.497 57 W N 0.219 121.133 121.300 -0.644 0.000 2.756 57 W HA 0.589 5.250 4.660 0.002 0.000 0.333 57 W C -0.178 176.159 176.519 -0.303 0.000 1.025 57 W CA -0.853 56.270 57.345 -0.370 0.000 1.246 57 W CB 2.006 31.225 29.460 -0.401 0.000 1.358 57 W HN 0.109 nan 8.180 nan 0.000 0.444 58 M N 3.678 123.357 119.600 0.131 0.000 2.227 58 M HA 0.118 4.599 4.480 0.002 0.000 0.349 58 M C -0.045 176.286 176.300 0.051 0.000 1.443 58 M CA -0.093 55.260 55.300 0.090 0.000 1.110 58 M CB 0.349 32.937 32.600 -0.019 0.000 1.773 58 M HN 0.568 nan 8.290 nan 0.000 0.463 59 c N 6.700 125.330 118.600 0.050 0.000 2.351 59 c HA 0.632 5.203 4.570 0.002 0.000 0.326 59 c C -0.509 173.607 174.090 0.043 0.000 1.272 59 c CA -0.294 56.015 56.329 -0.033 0.000 1.650 59 c CB 0.495 42.904 42.510 -0.168 0.000 2.257 59 c HN 0.881 nan 8.230 nan 0.000 0.505 60 H N 3.816 122.822 119.070 -0.106 0.000 2.966 60 H HA 0.602 5.159 4.556 0.002 0.000 0.347 60 H C -1.105 174.152 175.328 -0.118 0.000 1.048 60 H CA 0.067 56.056 56.048 -0.099 0.000 1.295 60 H CB 1.804 31.528 29.762 -0.064 0.000 1.744 60 H HN 0.933 nan 8.280 nan 0.000 0.513 61 A N 3.562 125.965 122.820 -0.695 0.000 2.337 61 A HA 0.662 4.983 4.320 0.002 0.000 0.329 61 A C -0.733 176.498 177.584 -0.588 0.000 1.146 61 A CA -0.551 51.117 52.037 -0.614 0.000 0.800 61 A CB 1.436 19.877 19.000 -0.932 0.000 1.220 61 A HN 0.557 nan 8.150 nan 0.000 0.472 62 S N 0.416 116.137 115.700 0.035 0.000 2.548 62 S HA 0.465 4.936 4.470 0.002 0.000 0.286 62 S C -0.671 174.326 174.600 0.660 0.000 1.098 62 S CA -0.657 57.759 58.200 0.360 0.000 0.930 62 S CB 1.621 65.043 63.200 0.369 0.000 1.070 62 S HN 0.659 nan 8.310 nan 0.000 0.480 63 K N 1.930 122.649 120.400 0.532 0.000 2.253 63 K HA 0.278 4.599 4.320 0.002 0.000 0.277 63 K C -1.648 175.146 176.600 0.323 0.000 1.053 63 K CA -0.406 56.084 56.287 0.338 0.000 0.892 63 K CB 0.487 33.027 32.500 0.067 0.000 1.102 63 K HN 0.493 nan 8.250 nan 0.000 0.469 64 W N 3.879 125.190 121.300 0.019 0.000 2.361 64 W HA 0.325 4.985 4.660 0.001 0.000 0.309 64 W C -0.635 175.969 176.519 0.141 0.000 1.122 64 W CA -0.575 56.758 57.345 -0.021 0.000 1.208 64 W CB 1.316 30.551 29.460 -0.375 0.000 1.246 64 W HN 0.073 nan 8.180 nan 0.000 0.490 65 V N 3.476 123.674 119.914 0.473 0.000 2.444 65 V HA 0.410 4.531 4.120 0.002 0.000 0.294 65 V C -0.096 176.197 176.094 0.332 0.000 1.022 65 V CA -0.932 61.565 62.300 0.328 0.000 0.850 65 V CB 1.656 33.586 31.823 0.179 0.000 0.992 65 V HN 0.441 nan 8.190 nan 0.000 0.426 66 T N 3.423 118.133 114.554 0.259 0.000 2.743 66 T HA 0.404 4.755 4.350 0.002 0.000 0.293 66 T C 0.135 174.878 174.700 0.072 0.000 0.945 66 T CA -0.140 62.036 62.100 0.128 0.000 1.030 66 T CB 0.800 69.750 68.868 0.136 0.000 0.912 66 T HN 0.682 nan 8.240 nan 0.000 0.483 67 T N 2.651 117.224 114.554 0.031 0.000 2.786 67 T HA 0.356 4.707 4.350 0.002 0.000 0.283 67 T C -0.424 174.293 174.700 0.028 0.000 0.992 67 T CA -0.482 61.639 62.100 0.034 0.000 0.954 67 T CB 0.600 69.487 68.868 0.032 0.000 0.934 67 T HN 0.730 nan 8.240 nan 0.000 0.440 68 c N 4.607 123.230 118.600 0.038 0.000 2.251 68 c HA 0.466 5.037 4.570 0.002 0.000 0.323 68 c C -0.092 174.043 174.090 0.075 0.000 1.241 68 c CA -0.832 55.517 56.329 0.033 0.000 1.601 68 c CB -0.643 41.875 42.510 0.014 0.000 2.251 68 c HN 0.873 nan 8.230 nan 0.000 0.488 69 D N 4.580 125.035 120.400 0.093 0.000 2.479 69 D HA 0.159 4.800 4.640 0.002 0.000 0.218 69 D C -0.511 175.880 176.300 0.151 0.000 1.131 69 D CA -0.305 53.775 54.000 0.134 0.000 0.916 69 D CB 0.060 40.959 40.800 0.165 0.000 1.022 69 D HN 0.641 nan 8.370 nan 0.000 0.515 70 F N 5.062 124.996 119.950 -0.027 0.000 2.462 70 F HA 0.245 4.773 4.527 0.002 0.000 0.354 70 F C 0.710 176.441 175.800 -0.114 0.000 1.192 70 F CA -1.226 56.733 58.000 -0.067 0.000 1.173 70 F CB 0.246 39.243 39.000 -0.005 0.000 1.402 70 F HN -0.001 nan 8.300 nan 0.000 0.595 71 R N 5.706 126.274 120.500 0.114 0.000 2.640 71 R HA -0.176 4.165 4.340 0.002 0.000 0.270 71 R C 1.335 177.460 176.300 -0.291 0.000 1.024 71 R CA 0.021 55.978 56.100 -0.238 0.000 1.085 71 R CB 0.166 29.988 30.300 -0.797 0.000 0.963 71 R HN 0.835 nan 8.270 nan 0.000 0.426 72 W N 4.235 125.375 121.300 -0.267 0.000 2.350 72 W HA -0.239 4.422 4.660 0.002 0.000 0.289 72 W C 0.895 177.475 176.519 0.103 0.000 1.215 72 W CA 0.840 58.034 57.345 -0.252 0.000 1.236 72 W CB -0.746 28.617 29.460 -0.161 0.000 1.130 72 W HN 0.696 nan 8.180 nan 0.000 0.541 73 Y N 0.402 120.297 120.300 -0.674 0.000 2.470 73 Y HA 0.576 5.127 4.550 0.002 0.000 0.284 73 Y C 1.540 177.325 175.900 -0.193 0.000 1.188 73 Y CA -0.098 57.638 58.100 -0.607 0.000 1.269 73 Y CB -0.642 37.101 38.460 -1.195 0.000 1.094 73 Y HN 0.110 nan 8.280 nan 0.000 0.518 74 G N -0.535 108.121 108.800 -0.240 0.000 3.246 74 G HA2 -0.171 3.790 3.960 0.002 0.000 0.196 74 G HA3 -0.171 3.790 3.960 0.002 0.000 0.196 74 G C -2.345 172.519 174.900 -0.060 0.000 2.019 74 G CA -0.511 44.568 45.100 -0.035 0.000 1.385 74 G HN 0.258 nan 8.290 nan 0.000 0.484 75 P HA 0.349 nan 4.420 nan 0.000 0.265 75 P C -0.573 176.436 177.300 -0.485 0.000 1.187 75 P CA 0.606 63.435 63.100 -0.451 0.000 0.766 75 P CB 0.505 31.852 31.700 -0.588 0.000 0.820 76 K N 2.786 122.841 120.400 -0.574 0.000 2.235 76 K HA 0.362 4.683 4.320 0.002 0.000 0.266 76 K C -0.872 175.381 176.600 -0.580 0.000 0.980 76 K CA -0.479 55.506 56.287 -0.503 0.000 0.849 76 K CB 0.914 33.097 32.500 -0.528 0.000 1.098 76 K HN 0.378 nan 8.250 nan 0.000 0.445 77 Y N 2.687 122.937 120.300 -0.084 0.000 2.342 77 Y HA 0.361 4.912 4.550 0.001 0.000 0.338 77 Y C 0.070 175.933 175.900 -0.062 0.000 0.965 77 Y CA -0.756 57.305 58.100 -0.065 0.000 1.159 77 Y CB 0.780 39.215 38.460 -0.042 0.000 1.157 77 Y HN 0.348 nan 8.280 nan 0.000 0.486 78 I N 4.255 124.861 120.570 0.059 0.000 2.339 78 I HA 0.420 4.591 4.170 0.002 0.000 0.290 78 I C -0.071 176.036 176.117 -0.017 0.000 0.994 78 I CA -0.404 60.895 61.300 -0.001 0.000 1.191 78 I CB 1.410 39.382 38.000 -0.046 0.000 1.343 78 I HN 0.622 nan 8.210 nan 0.000 0.458 79 T N 2.004 116.537 114.554 -0.036 0.000 2.930 79 T HA 0.650 5.001 4.350 0.002 0.000 0.290 79 T C -0.665 173.941 174.700 -0.157 0.000 1.052 79 T CA -0.931 61.119 62.100 -0.083 0.000 1.017 79 T CB 2.050 70.889 68.868 -0.048 0.000 1.137 79 T HN 0.501 nan 8.240 nan 0.000 0.511 80 Q N 0.673 120.317 119.800 -0.261 0.000 2.323 80 Q HA 0.638 4.979 4.340 0.002 0.000 0.271 80 Q C -1.056 174.807 176.000 -0.228 0.000 1.048 80 Q CA -0.811 54.708 55.803 -0.474 0.000 0.792 80 Q CB 2.333 30.305 28.738 -1.277 0.000 1.280 80 Q HN 0.980 nan 8.270 nan 0.000 0.441 81 S N 1.824 117.534 115.700 0.017 0.000 2.570 81 S HA 0.787 5.258 4.470 0.002 0.000 0.286 81 S C -0.794 173.900 174.600 0.158 0.000 1.099 81 S CA -0.723 57.523 58.200 0.076 0.000 0.913 81 S CB 1.189 64.414 63.200 0.042 0.000 1.085 81 S HN 0.535 nan 8.310 nan 0.000 0.480 82 I N 1.862 122.437 120.570 0.008 0.000 2.439 82 I HA 0.428 4.599 4.170 0.002 0.000 0.285 82 I C -0.292 175.803 176.117 -0.036 0.000 1.021 82 I CA -0.630 60.589 61.300 -0.134 0.000 1.091 82 I CB 1.733 39.488 38.000 -0.408 0.000 1.242 82 I HN 0.557 nan 8.210 nan 0.000 0.439 83 R N 4.264 124.780 120.500 0.027 0.000 2.265 83 R HA 0.419 4.760 4.340 0.002 0.000 0.328 83 R C -0.221 176.172 176.300 0.155 0.000 0.969 83 R CA -0.520 55.627 56.100 0.078 0.000 0.832 83 R CB 1.850 32.193 30.300 0.072 0.000 1.139 83 R HN 0.551 nan 8.270 nan 0.000 0.457 84 S N 3.264 119.049 115.700 0.142 0.000 2.585 84 S HA 0.498 4.969 4.470 0.002 0.000 0.273 84 S C -0.362 174.377 174.600 0.232 0.000 1.339 84 S CA -0.352 57.940 58.200 0.154 0.000 1.028 84 S CB 0.323 63.612 63.200 0.148 0.000 0.906 84 S HN 0.490 nan 8.310 nan 0.000 0.528 85 F N 0.254 120.168 119.950 -0.060 0.000 3.052 85 F HA 0.563 5.091 4.527 0.002 0.000 0.323 85 F C -0.846 174.913 175.800 -0.068 0.000 1.178 85 F CA -0.867 57.109 58.000 -0.039 0.000 0.892 85 F CB 1.302 40.295 39.000 -0.012 0.000 1.416 85 F HN 0.424 nan 8.300 nan 0.000 0.488 86 T N 3.818 118.345 114.554 -0.045 0.000 2.743 86 T HA 0.621 4.972 4.350 0.002 0.000 0.292 86 T C -2.607 171.996 174.700 -0.162 0.000 0.972 86 T CA -1.672 60.342 62.100 -0.142 0.000 0.967 86 T CB 0.610 69.502 68.868 0.039 0.000 0.926 86 T HN 0.610 nan 8.240 nan 0.000 0.459 87 P HA 0.317 nan 4.420 nan 0.000 0.276 87 P C -0.470 176.831 177.300 0.002 0.000 1.261 87 P CA -0.530 62.486 63.100 -0.140 0.000 0.800 87 P CB 0.690 32.264 31.700 -0.210 0.000 1.066 88 S N -0.804 114.921 115.700 0.042 0.000 2.632 88 S HA 0.188 4.659 4.470 0.002 0.000 0.271 88 S C 1.479 176.104 174.600 0.043 0.000 1.260 88 S CA -0.287 57.942 58.200 0.049 0.000 1.010 88 S CB 0.344 63.577 63.200 0.055 0.000 0.965 88 S HN 0.337 nan 8.310 nan 0.000 0.534 89 V N -0.743 119.209 119.914 0.063 0.000 2.324 89 V HA -0.144 3.977 4.120 0.002 0.000 0.250 89 V C 2.505 178.636 176.094 0.060 0.000 1.060 89 V CA 2.271 64.633 62.300 0.103 0.000 1.042 89 V CB -1.599 30.283 31.823 0.098 0.000 0.650 89 V HN 0.948 nan 8.190 nan 0.000 0.450 90 E N 0.744 120.965 120.200 0.035 0.000 2.153 90 E HA -0.215 4.136 4.350 0.002 0.000 0.194 90 E C 2.242 178.832 176.600 -0.017 0.000 0.988 90 E CA 1.756 58.162 56.400 0.010 0.000 0.811 90 E CB -0.452 29.257 29.700 0.015 0.000 0.746 90 E HN 0.790 nan 8.360 nan 0.000 0.466 91 Q N -0.996 118.797 119.800 -0.012 0.000 2.083 91 Q HA -0.080 4.261 4.340 0.002 0.000 0.198 91 Q C 2.455 178.403 176.000 -0.087 0.000 0.969 91 Q CA 1.414 57.201 55.803 -0.027 0.000 0.838 91 Q CB -0.216 28.524 28.738 0.005 0.000 0.900 91 Q HN 0.369 nan 8.270 nan 0.000 0.436 92 c N 1.042 119.569 118.600 -0.123 0.000 2.425 92 c HA -0.116 4.455 4.570 0.002 0.000 0.277 92 c C 2.442 176.299 174.090 -0.388 0.000 1.280 92 c CA 0.755 56.912 56.329 -0.288 0.000 1.744 92 c CB -0.569 41.734 42.510 -0.345 0.000 1.989 92 c HN 0.436 nan 8.230 nan 0.000 0.491 93 K N 0.528 120.781 120.400 -0.245 0.000 2.057 93 K HA -0.178 4.143 4.320 0.002 0.000 0.206 93 K C 1.971 178.446 176.600 -0.209 0.000 1.050 93 K CA 1.518 57.672 56.287 -0.221 0.000 0.935 93 K CB -0.289 32.159 32.500 -0.086 0.000 0.715 93 K HN 0.547 nan 8.250 nan 0.000 0.439 94 E N 1.015 121.131 120.200 -0.139 0.000 2.070 94 E HA -0.183 4.168 4.350 0.002 0.000 0.197 94 E C 1.852 178.383 176.600 -0.116 0.000 1.004 94 E CA 1.857 58.196 56.400 -0.101 0.000 0.805 94 E CB 0.005 29.673 29.700 -0.053 0.000 0.744 94 E HN 0.044 nan 8.360 nan 0.000 0.451 95 S N -0.388 115.224 115.700 -0.146 0.000 2.387 95 S HA -0.034 4.437 4.470 0.002 0.000 0.226 95 S C 1.865 176.213 174.600 -0.419 0.000 1.026 95 S CA 0.974 59.086 58.200 -0.147 0.000 0.972 95 S CB -0.207 62.888 63.200 -0.175 0.000 0.814 95 S HN 0.293 nan 8.310 nan 0.000 0.477 96 I N 1.155 121.372 120.570 -0.588 0.000 2.252 96 I HA -0.176 3.995 4.170 0.002 0.000 0.245 96 I C 2.586 178.330 176.117 -0.622 0.000 1.102 96 I CA 1.239 61.979 61.300 -0.933 0.000 1.385 96 I CB -0.238 37.151 38.000 -1.018 0.000 1.064 96 I HN 0.297 nan 8.210 nan 0.000 0.414 97 E N 0.514 120.497 120.200 -0.361 0.000 2.072 97 E HA -0.244 4.107 4.350 0.002 0.000 0.191 97 E C 2.242 178.753 176.600 -0.149 0.000 0.985 97 E CA 1.082 57.353 56.400 -0.215 0.000 0.801 97 E CB 0.102 29.718 29.700 -0.140 0.000 0.750 97 E HN 0.465 nan 8.360 nan 0.000 0.452 98 Q N -0.579 119.155 119.800 -0.111 0.000 2.119 98 Q HA -0.122 4.219 4.340 0.002 0.000 0.201 98 Q C 2.184 178.184 176.000 -0.001 0.000 0.972 98 Q CA 1.780 57.574 55.803 -0.016 0.000 0.847 98 Q CB 0.027 28.815 28.738 0.084 0.000 0.903 98 Q HN 0.253 nan 8.270 nan 0.000 0.433 99 T N 1.223 115.719 114.554 -0.097 0.000 2.720 99 T HA -0.147 4.204 4.350 0.002 0.000 0.268 99 T C 1.570 176.234 174.700 -0.059 0.000 1.037 99 T CA 1.268 63.300 62.100 -0.113 0.000 1.144 99 T CB -0.096 68.539 68.868 -0.389 0.000 0.864 99 T HN 0.222 nan 8.240 nan 0.000 0.444 100 K N 0.807 121.139 120.400 -0.112 0.000 2.283 100 K HA -0.019 4.302 4.320 0.002 0.000 0.202 100 K C 2.306 178.907 176.600 0.001 0.000 1.048 100 K CA 0.892 57.168 56.287 -0.018 0.000 0.948 100 K CB -0.045 32.433 32.500 -0.037 0.000 0.742 100 K HN 0.435 nan 8.250 nan 0.000 0.458 101 Q N -0.591 119.201 119.800 -0.014 0.000 2.425 101 Q HA 0.060 4.401 4.340 0.002 0.000 0.204 101 Q C 0.701 176.710 176.000 0.016 0.000 0.933 101 Q CA 0.433 56.236 55.803 0.000 0.000 0.939 101 Q CB 0.736 29.467 28.738 -0.011 0.000 1.044 101 Q HN 0.464 nan 8.270 nan 0.000 0.513 102 G N 0.338 109.156 108.800 0.030 0.000 2.147 102 G HA2 -0.282 3.678 3.960 0.002 0.000 0.244 102 G HA3 -0.282 3.678 3.960 0.002 0.000 0.244 102 G C 0.681 175.611 174.900 0.050 0.000 1.005 102 G CA 0.768 45.896 45.100 0.047 0.000 0.713 102 G HN 0.356 nan 8.290 nan 0.000 0.515 103 T N -1.571 113.015 114.554 0.053 0.000 3.038 103 T HA 0.136 4.487 4.350 0.002 0.000 0.244 103 T C 1.015 175.741 174.700 0.043 0.000 1.016 103 T CA 0.268 62.384 62.100 0.027 0.000 1.098 103 T CB 0.086 68.953 68.868 -0.002 0.000 0.954 103 T HN 0.467 nan 8.240 nan 0.000 0.469 104 W N 4.061 125.309 121.300 -0.086 0.000 2.493 104 W HA 0.241 4.902 4.660 0.001 0.000 0.337 104 W C -0.908 175.560 176.519 -0.085 0.000 1.234 104 W CA -0.185 57.100 57.345 -0.099 0.000 1.286 104 W CB 0.084 29.471 29.460 -0.122 0.000 1.188 104 W HN 0.109 nan 8.180 nan 0.000 0.564 105 L N 4.833 125.538 121.223 -0.862 0.000 2.409 105 L HA 0.470 4.811 4.340 0.002 0.000 0.262 105 L C -0.745 175.259 176.870 -1.442 0.000 0.992 105 L CA -1.356 53.011 54.840 -0.789 0.000 0.817 105 L CB 1.429 43.245 42.059 -0.405 0.000 1.350 105 L HN 0.428 nan 8.230 nan 0.000 0.411 106 N N 2.047 120.182 118.700 -0.942 0.000 2.420 106 N HA 0.466 5.207 4.740 0.002 0.000 0.249 106 N C -1.772 173.429 175.510 -0.515 0.000 1.033 106 N CA -1.767 50.853 53.050 -0.717 0.000 0.944 106 N CB 1.162 39.492 38.487 -0.261 0.000 1.113 106 N HN 0.576 nan 8.380 nan 0.000 0.502 107 P HA 0.199 nan 4.420 nan 0.000 0.236 107 P C 0.615 177.699 177.300 -0.359 0.000 1.177 107 P CA 0.278 63.148 63.100 -0.383 0.000 0.773 107 P CB -0.062 31.428 31.700 -0.350 0.000 0.878 108 G N 0.021 108.462 108.800 -0.598 0.000 2.562 108 G HA2 -0.258 3.703 3.960 0.002 0.000 0.250 108 G HA3 -0.258 3.703 3.960 0.002 0.000 0.250 108 G C -0.486 174.186 174.900 -0.380 0.000 1.269 108 G CA -0.608 44.143 45.100 -0.583 0.000 0.919 108 G HN 0.150 nan 8.290 nan 0.000 0.574 109 F N 2.593 122.623 119.950 0.134 0.000 2.471 109 F HA 0.452 4.980 4.527 0.002 0.000 0.353 109 F C -1.058 174.785 175.800 0.071 0.000 1.113 109 F CA -0.700 57.427 58.000 0.212 0.000 1.262 109 F CB 0.568 39.718 39.000 0.251 0.000 1.146 109 F HN 0.228 nan 8.300 nan 0.000 0.578 110 P HA 0.023 nan 4.420 nan 0.000 0.268 110 P C -2.463 174.909 177.300 0.121 0.000 1.208 110 P CA -0.807 62.370 63.100 0.127 0.000 0.777 110 P CB -0.255 31.519 31.700 0.124 0.000 0.875 111 P HA 0.004 nan 4.420 nan 0.000 0.268 111 P C -0.320 177.008 177.300 0.046 0.000 1.205 111 P CA -0.056 63.072 63.100 0.046 0.000 0.771 111 P CB 0.232 31.945 31.700 0.021 0.000 0.858 112 Q N 1.064 120.882 119.800 0.030 0.000 2.304 112 Q HA 0.082 4.423 4.340 0.002 0.000 0.301 112 Q C -0.531 175.480 176.000 0.018 0.000 1.063 112 Q CA 0.184 55.997 55.803 0.017 0.000 0.947 112 Q CB 0.016 28.744 28.738 -0.016 0.000 1.201 112 Q HN 0.242 nan 8.270 nan 0.000 0.389 113 S N 2.720 118.438 115.700 0.029 0.000 2.530 113 S HA 0.420 4.891 4.470 0.002 0.000 0.322 113 S C -1.205 173.427 174.600 0.052 0.000 1.085 113 S CA -0.737 57.486 58.200 0.038 0.000 1.096 113 S CB 0.525 63.752 63.200 0.044 0.000 0.988 113 S HN 0.697 nan 8.310 nan 0.000 0.466 114 c N 4.549 123.187 118.600 0.064 0.000 2.301 114 c HA 0.771 5.342 4.570 0.002 0.000 0.323 114 c C 0.943 175.185 174.090 0.253 0.000 1.265 114 c CA -0.877 55.530 56.329 0.129 0.000 1.503 114 c CB -0.009 42.496 42.510 -0.009 0.000 2.195 114 c HN 0.955 nan 8.230 nan 0.000 0.477 115 G N 1.701 110.657 108.800 0.261 0.000 2.343 115 G HA2 0.458 4.419 3.960 0.002 0.000 0.319 115 G HA3 0.458 4.419 3.960 0.002 0.000 0.319 115 G C -0.757 174.276 174.900 0.222 0.000 1.126 115 G CA -0.249 44.988 45.100 0.229 0.000 0.889 115 G HN 0.800 nan 8.290 nan 0.000 0.457 116 Y N 2.568 122.817 120.300 -0.086 0.000 2.810 116 Y HA 0.168 4.719 4.550 0.001 0.000 0.332 116 Y C 1.195 176.887 175.900 -0.346 0.000 1.243 116 Y CA 1.036 58.743 58.100 -0.656 0.000 1.537 116 Y CB 0.517 38.641 38.460 -0.560 0.000 1.265 116 Y HN 1.324 nan 8.280 nan 0.000 0.572 117 A N 3.001 125.225 122.820 -0.994 0.000 2.847 117 A HA -0.227 4.094 4.320 0.002 0.000 0.263 117 A C 0.377 177.825 177.584 -0.226 0.000 1.391 117 A CA 1.398 53.053 52.037 -0.636 0.000 0.866 117 A CB -2.556 15.950 19.000 -0.822 0.000 1.057 117 A HN 1.300 nan 8.150 nan 0.000 0.673 118 T N -3.295 111.200 114.554 -0.098 0.000 2.909 118 T HA 0.654 5.005 4.350 0.002 0.000 0.299 118 T C -0.497 174.240 174.700 0.063 0.000 1.073 118 T CA -0.258 61.840 62.100 -0.004 0.000 0.999 118 T CB 2.104 70.976 68.868 0.006 0.000 1.098 118 T HN 1.116 nan 8.240 nan 0.000 0.477 119 V N 3.280 123.228 119.914 0.057 0.000 2.385 119 V HA 0.625 4.745 4.120 0.002 0.000 0.269 119 V C 0.596 176.724 176.094 0.057 0.000 1.043 119 V CA -0.398 61.942 62.300 0.067 0.000 0.906 119 V CB 0.591 32.450 31.823 0.059 0.000 0.995 119 V HN 1.221 nan 8.190 nan 0.000 0.467 120 T N 0.482 115.075 114.554 0.064 0.000 2.881 120 T HA 0.560 4.911 4.350 0.002 0.000 0.290 120 T C -0.974 173.758 174.700 0.053 0.000 1.000 120 T CA -0.935 61.199 62.100 0.056 0.000 0.978 120 T CB 1.972 70.877 68.868 0.062 0.000 0.997 120 T HN 0.419 nan 8.240 nan 0.000 0.443 121 D N 1.622 122.050 120.400 0.048 0.000 2.225 121 D HA 0.648 5.289 4.640 0.002 0.000 0.249 121 D C -0.434 175.899 176.300 0.055 0.000 1.052 121 D CA -0.218 53.814 54.000 0.053 0.000 0.909 121 D CB 1.756 42.584 40.800 0.048 0.000 1.186 121 D HN 0.936 nan 8.370 nan 0.000 0.431 122 A N 1.888 124.751 122.820 0.071 0.000 2.356 122 A HA 0.572 4.893 4.320 0.002 0.000 0.310 122 A C -0.523 177.121 177.584 0.100 0.000 1.075 122 A CA -0.667 51.414 52.037 0.073 0.000 0.746 122 A CB 1.131 20.174 19.000 0.072 0.000 1.221 122 A HN 0.470 nan 8.150 nan 0.000 0.443 123 E N 0.570 120.815 120.200 0.075 0.000 2.222 123 E HA 0.659 5.010 4.350 0.002 0.000 0.267 123 E C -0.577 176.060 176.600 0.061 0.000 0.884 123 E CA -0.604 55.846 56.400 0.083 0.000 0.764 123 E CB 2.312 32.039 29.700 0.044 0.000 1.169 123 E HN 0.868 nan 8.360 nan 0.000 0.413 124 A N 2.243 125.113 122.820 0.084 0.000 2.356 124 A HA 0.552 4.873 4.320 0.002 0.000 0.310 124 A C -0.908 176.712 177.584 0.060 0.000 1.075 124 A CA -0.656 51.391 52.037 0.016 0.000 0.746 124 A CB 1.209 20.163 19.000 -0.077 0.000 1.221 124 A HN 0.400 nan 8.150 nan 0.000 0.443 125 V N 3.511 123.449 119.914 0.040 0.000 2.406 125 V HA 0.348 4.469 4.120 0.002 0.000 0.272 125 V C -0.262 175.876 176.094 0.073 0.000 1.043 125 V CA 0.133 62.515 62.300 0.137 0.000 0.915 125 V CB 0.771 32.681 31.823 0.145 0.000 0.988 125 V HN 0.676 nan 8.190 nan 0.000 0.466 126 I N 5.607 126.256 120.570 0.133 0.000 2.411 126 I HA 0.356 4.527 4.170 0.002 0.000 0.284 126 I C -0.592 175.629 176.117 0.173 0.000 1.012 126 I CA -0.596 60.724 61.300 0.034 0.000 1.119 126 I CB 1.994 39.837 38.000 -0.261 0.000 1.261 126 I HN 0.264 nan 8.210 nan 0.000 0.448 127 V N 6.969 126.997 119.914 0.190 0.000 2.318 127 V HA 0.253 4.374 4.120 0.002 0.000 0.271 127 V C 0.132 176.341 176.094 0.193 0.000 1.030 127 V CA -0.526 61.849 62.300 0.125 0.000 0.844 127 V CB 0.977 32.830 31.823 0.050 0.000 1.015 127 V HN 0.784 nan 8.190 nan 0.000 0.460 128 Q N 3.989 123.829 119.800 0.067 0.000 2.215 128 Q HA 0.876 5.216 4.340 0.002 0.000 0.256 128 Q C -1.374 174.448 176.000 -0.297 0.000 0.972 128 Q CA -0.811 54.876 55.803 -0.192 0.000 0.889 128 Q CB 2.701 31.412 28.738 -0.045 0.000 1.281 128 Q HN 0.395 nan 8.270 nan 0.000 0.456 129 V N 0.983 120.600 119.914 -0.495 0.000 2.851 129 V HA 0.554 4.675 4.120 0.002 0.000 0.307 129 V C -1.467 174.560 176.094 -0.112 0.000 1.129 129 V CA -0.250 61.872 62.300 -0.297 0.000 0.932 129 V CB 2.808 34.342 31.823 -0.482 0.000 1.024 129 V HN 1.029 nan 8.190 nan 0.000 0.426 130 T N 7.467 122.080 114.554 0.098 0.000 2.881 130 T HA 0.480 4.831 4.350 0.002 0.000 0.291 130 T C -2.952 171.801 174.700 0.088 0.000 0.990 130 T CA -1.245 60.908 62.100 0.089 0.000 0.976 130 T CB 1.921 70.788 68.868 -0.002 0.000 0.970 130 T HN 0.444 nan 8.240 nan 0.000 0.438 131 P HA 0.159 nan 4.420 nan 0.000 0.264 131 P C -0.749 176.410 177.300 -0.235 0.000 1.183 131 P CA 0.151 62.914 63.100 -0.562 0.000 0.763 131 P CB 0.165 31.527 31.700 -0.564 0.000 0.807 132 H N 1.825 120.713 119.070 -0.304 0.000 3.275 132 H HA 0.195 4.752 4.556 0.002 0.000 0.326 132 H C -0.172 175.177 175.328 0.034 0.000 1.096 132 H CA -0.576 55.388 56.048 -0.139 0.000 1.579 132 H CB 0.466 30.262 29.762 0.056 0.000 1.834 132 H HN 0.502 nan 8.280 nan 0.000 0.510 133 H N 3.366 122.322 119.070 -0.191 0.000 2.505 133 H HA 0.567 5.124 4.556 0.002 0.000 0.351 133 H C -0.256 174.955 175.328 -0.195 0.000 1.151 133 H CA -0.417 55.582 56.048 -0.082 0.000 1.339 133 H CB 1.659 31.359 29.762 -0.103 0.000 1.483 133 H HN 0.307 nan 8.280 nan 0.000 0.558 134 V N 0.754 120.733 119.914 0.109 0.000 3.156 134 V HA 0.551 4.672 4.120 0.002 0.000 0.311 134 V C -0.442 175.704 176.094 0.087 0.000 1.208 134 V CA -1.293 60.988 62.300 -0.032 0.000 1.063 134 V CB 1.691 33.344 31.823 -0.284 0.000 1.098 134 V HN 0.700 nan 8.190 nan 0.000 0.452 135 L N 0.446 121.721 121.223 0.085 0.000 2.400 135 L HA 0.760 5.101 4.340 0.002 0.000 0.264 135 L C -0.691 176.275 176.870 0.160 0.000 1.061 135 L CA -1.004 53.889 54.840 0.090 0.000 0.799 135 L CB 1.865 43.942 42.059 0.031 0.000 1.240 135 L HN 0.538 nan 8.230 nan 0.000 0.461 136 V N -0.244 119.714 119.914 0.072 0.000 2.495 136 V HA 0.225 4.346 4.120 0.002 0.000 0.298 136 V C -0.609 175.427 176.094 -0.097 0.000 1.031 136 V CA -0.652 61.642 62.300 -0.010 0.000 0.871 136 V CB 1.759 33.538 31.823 -0.073 0.000 0.988 136 V HN 0.615 nan 8.190 nan 0.000 0.432 137 D N 3.277 123.598 120.400 -0.131 0.000 2.411 137 D HA 0.185 4.825 4.640 0.002 0.000 0.225 137 D C 0.999 177.129 176.300 -0.283 0.000 1.156 137 D CA -0.113 53.793 54.000 -0.158 0.000 0.874 137 D CB 1.236 41.993 40.800 -0.072 0.000 1.034 137 D HN 0.666 nan 8.370 nan 0.000 0.502 138 E N 2.358 122.332 120.200 -0.377 0.000 2.268 138 E HA -0.180 4.171 4.350 0.002 0.000 0.195 138 E C 0.837 176.994 176.600 -0.738 0.000 0.995 138 E CA 0.718 56.732 56.400 -0.642 0.000 0.836 138 E CB 0.122 29.377 29.700 -0.742 0.000 0.763 138 E HN 0.614 nan 8.360 nan 0.000 0.491 139 Y N 0.442 120.456 120.300 -0.476 0.000 2.373 139 Y HA -0.141 4.410 4.550 0.002 0.000 0.293 139 Y C 2.706 178.394 175.900 -0.353 0.000 1.129 139 Y CA 1.554 59.417 58.100 -0.395 0.000 1.226 139 Y CB 0.127 38.333 38.460 -0.423 0.000 1.000 139 Y HN 0.128 nan 8.280 nan 0.000 0.549 140 T N -6.024 108.418 114.554 -0.188 0.000 2.975 140 T HA 0.411 4.762 4.350 0.002 0.000 0.257 140 T C 1.812 176.346 174.700 -0.277 0.000 1.003 140 T CA 0.473 62.465 62.100 -0.180 0.000 0.932 140 T CB 0.343 69.166 68.868 -0.076 0.000 1.087 140 T HN 0.344 nan 8.240 nan 0.000 0.512 141 G N 1.602 110.180 108.800 -0.371 0.000 2.234 141 G HA2 -0.264 3.697 3.960 0.002 0.000 0.260 141 G HA3 -0.264 3.697 3.960 0.002 0.000 0.260 141 G C -0.112 174.476 174.900 -0.519 0.000 0.987 141 G CA 0.261 45.093 45.100 -0.446 0.000 0.625 141 G HN 0.686 nan 8.290 nan 0.000 0.532 142 E N -0.301 119.672 120.200 -0.378 0.000 2.398 142 E HA 0.318 4.669 4.350 0.002 0.000 0.263 142 E C 0.044 176.458 176.600 -0.311 0.000 1.046 142 E CA -0.486 55.702 56.400 -0.354 0.000 0.908 142 E CB 0.381 29.979 29.700 -0.169 0.000 0.963 142 E HN 0.463 nan 8.360 nan 0.000 0.431 143 W N 1.660 122.899 121.300 -0.102 0.000 2.218 143 W HA 0.304 4.965 4.660 0.001 0.000 0.326 143 W C -0.492 176.048 176.519 0.034 0.000 1.276 143 W CA -0.805 56.509 57.345 -0.051 0.000 1.210 143 W CB 0.537 29.920 29.460 -0.129 0.000 1.143 143 W HN 0.135 nan 8.180 nan 0.000 0.563 144 V N 2.717 122.825 119.914 0.324 0.000 2.409 144 V HA 0.450 4.571 4.120 0.002 0.000 0.291 144 V C -0.852 175.338 176.094 0.160 0.000 1.020 144 V CA -0.622 61.813 62.300 0.225 0.000 0.848 144 V CB 1.320 33.204 31.823 0.101 0.000 0.990 144 V HN 0.566 nan 8.190 nan 0.000 0.430 145 D N 1.752 122.231 120.400 0.133 0.000 2.787 145 D HA 0.226 4.867 4.640 0.002 0.000 0.215 145 D C 0.835 177.058 176.300 -0.128 0.000 1.246 145 D CA 0.211 54.112 54.000 -0.165 0.000 0.798 145 D CB 2.002 42.377 40.800 -0.709 0.000 1.649 145 D HN 0.492 nan 8.370 nan 0.000 0.507 146 S N 2.270 117.911 115.700 -0.099 0.000 2.469 146 S HA -0.180 4.291 4.470 0.002 0.000 0.238 146 S C 1.295 175.856 174.600 -0.066 0.000 0.998 146 S CA 0.753 58.925 58.200 -0.047 0.000 0.957 146 S CB 0.002 63.186 63.200 -0.026 0.000 0.764 146 S HN 0.516 nan 8.310 nan 0.000 0.514 147 Q N -0.104 119.584 119.800 -0.187 0.000 2.451 147 Q HA 0.310 4.650 4.340 0.002 0.000 0.206 147 Q C -0.380 175.541 176.000 -0.132 0.000 0.947 147 Q CA 0.171 55.864 55.803 -0.183 0.000 0.937 147 Q CB -0.142 28.413 28.738 -0.305 0.000 1.025 147 Q HN 0.543 nan 8.270 nan 0.000 0.511 148 F N 0.337 120.259 119.950 -0.047 0.000 2.378 148 F HA 0.038 4.566 4.527 0.001 0.000 0.319 148 F C 1.930 177.725 175.800 -0.008 0.000 1.155 148 F CA -1.281 56.697 58.000 -0.036 0.000 1.157 148 F CB 0.036 39.007 39.000 -0.048 0.000 1.252 148 F HN -0.164 nan 8.300 nan 0.000 0.550 149 I N -0.110 120.600 120.570 0.233 0.000 2.091 149 I HA -0.274 3.897 4.170 0.002 0.000 0.239 149 I C 1.286 177.451 176.117 0.079 0.000 1.061 149 I CA 1.830 63.197 61.300 0.111 0.000 1.317 149 I CB -0.703 37.338 38.000 0.069 0.000 1.031 149 I HN 0.433 nan 8.210 nan 0.000 0.401 150 N N 0.553 119.299 118.700 0.075 0.000 2.273 150 N HA 0.228 4.969 4.740 0.002 0.000 0.231 150 N C 1.157 176.710 175.510 0.072 0.000 1.134 150 N CA 0.821 53.903 53.050 0.054 0.000 0.856 150 N CB 1.113 39.618 38.487 0.031 0.000 1.068 150 N HN 0.722 nan 8.380 nan 0.000 0.510 151 G N 0.723 109.592 108.800 0.116 0.000 2.176 151 G HA2 -0.260 3.701 3.960 0.002 0.000 0.253 151 G HA3 -0.260 3.701 3.960 0.002 0.000 0.253 151 G C 0.079 175.102 174.900 0.206 0.000 0.979 151 G CA 0.075 45.255 45.100 0.134 0.000 0.641 151 G HN 0.348 nan 8.290 nan 0.000 0.530 152 K N -1.032 119.480 120.400 0.187 0.000 2.527 152 K HA 0.651 4.972 4.320 0.002 0.000 0.260 152 K C -1.055 175.494 176.600 -0.084 0.000 0.937 152 K CA -0.273 56.077 56.287 0.105 0.000 0.826 152 K CB 2.634 35.160 32.500 0.043 0.000 1.359 152 K HN 0.552 nan 8.250 nan 0.000 0.434 153 c N 0.719 119.160 118.600 -0.266 0.000 3.086 153 c HA 0.587 5.158 4.570 0.002 0.000 0.311 153 c C 0.033 174.026 174.090 -0.162 0.000 1.260 153 c CA -0.287 55.855 56.329 -0.311 0.000 1.426 153 c CB 1.398 43.494 42.510 -0.690 0.000 1.826 153 c HN 0.950 nan 8.230 nan 0.000 0.474 154 S N 2.461 118.095 115.700 -0.109 0.000 2.855 154 S HA 0.374 4.845 4.470 0.002 0.000 0.249 154 S C -0.324 174.265 174.600 -0.018 0.000 1.033 154 S CA -0.445 57.670 58.200 -0.142 0.000 1.038 154 S CB -0.514 62.599 63.200 -0.145 0.000 0.960 154 S HN 0.796 nan 8.310 nan 0.000 0.548 155 N N 0.874 119.647 118.700 0.122 0.000 2.483 155 N HA 0.304 5.045 4.740 0.002 0.000 0.285 155 N C 0.032 175.814 175.510 0.453 0.000 1.210 155 N CA -0.684 52.488 53.050 0.204 0.000 0.931 155 N CB 0.418 38.979 38.487 0.123 0.000 1.220 155 N HN 0.103 nan 8.380 nan 0.000 0.542 156 Y N 0.661 121.102 120.300 0.235 0.000 2.242 156 Y HA 0.185 4.736 4.550 0.001 0.000 0.291 156 Y C 0.295 176.254 175.900 0.097 0.000 1.137 156 Y CA 1.213 59.458 58.100 0.242 0.000 1.181 156 Y CB 0.192 38.727 38.460 0.125 0.000 0.989 156 Y HN 0.400 nan 8.280 nan 0.000 0.527 157 I N 0.338 120.899 120.570 -0.014 0.000 2.406 157 I HA 0.250 4.421 4.170 0.002 0.000 0.290 157 I C -1.005 175.077 176.117 -0.059 0.000 0.999 157 I CA -0.588 60.563 61.300 -0.248 0.000 1.124 157 I CB 1.415 39.164 38.000 -0.419 0.000 1.289 157 I HN -0.144 nan 8.210 nan 0.000 0.441 158 c N 6.710 125.322 118.600 0.020 0.000 2.456 158 c HA 0.590 5.161 4.570 0.002 0.000 0.325 158 c C -2.388 171.782 174.090 0.132 0.000 1.217 158 c CA -1.319 55.052 56.329 0.070 0.000 1.687 158 c CB 1.694 44.194 42.510 -0.016 0.000 2.270 158 c HN 0.438 nan 8.230 nan 0.000 0.499 159 P HA 0.408 nan 4.420 nan 0.000 0.281 159 P C -0.260 177.160 177.300 0.200 0.000 1.249 159 P CA 0.098 63.270 63.100 0.121 0.000 0.810 159 P CB 0.870 32.613 31.700 0.071 0.000 1.008 160 T N -2.416 112.250 114.554 0.186 0.000 2.841 160 T HA 0.295 4.646 4.350 0.002 0.000 0.276 160 T C 1.099 175.879 174.700 0.133 0.000 1.003 160 T CA -0.632 61.586 62.100 0.197 0.000 0.995 160 T CB 0.192 69.148 68.868 0.147 0.000 1.260 160 T HN -0.032 nan 8.240 nan 0.000 0.581 161 V N 0.505 120.489 119.914 0.118 0.000 2.407 161 V HA -0.032 4.089 4.120 0.002 0.000 0.248 161 V C 0.801 176.852 176.094 -0.072 0.000 1.055 161 V CA 1.639 63.952 62.300 0.021 0.000 1.049 161 V CB -1.205 30.614 31.823 -0.006 0.000 0.662 161 V HN 0.818 nan 8.190 nan 0.000 0.455 162 H N -0.728 118.354 119.070 0.019 0.000 2.487 162 H HA 0.229 4.786 4.556 0.002 0.000 0.333 162 H C 1.166 176.522 175.328 0.046 0.000 1.114 162 H CA 0.153 56.216 56.048 0.025 0.000 1.310 162 H CB 0.286 30.053 29.762 0.008 0.000 1.462 162 H HN 0.057 nan 8.280 nan 0.000 0.516 163 N N 0.897 119.681 118.700 0.140 0.000 2.058 163 N HA -0.290 4.451 4.740 0.002 0.000 0.200 163 N C 1.513 177.081 175.510 0.097 0.000 1.033 163 N CA 2.025 55.133 53.050 0.097 0.000 0.880 163 N CB 0.075 38.615 38.487 0.088 0.000 1.069 163 N HN 0.619 nan 8.380 nan 0.000 0.461 164 S N -1.325 114.446 115.700 0.118 0.000 2.502 164 S HA 0.029 4.500 4.470 0.002 0.000 0.215 164 S C 0.706 175.342 174.600 0.060 0.000 1.009 164 S CA -0.208 58.021 58.200 0.049 0.000 0.908 164 S CB 0.369 63.550 63.200 -0.032 0.000 0.801 164 S HN 0.264 nan 8.310 nan 0.000 0.505 165 T N 2.895 117.551 114.554 0.169 0.000 2.845 165 T HA 0.543 4.894 4.350 0.002 0.000 0.288 165 T C -0.044 174.735 174.700 0.131 0.000 0.980 165 T CA -0.003 62.198 62.100 0.168 0.000 1.071 165 T CB 0.930 69.905 68.868 0.179 0.000 0.941 165 T HN 0.542 nan 8.240 nan 0.000 0.487 166 T N 2.134 116.772 114.554 0.139 0.000 2.940 166 T HA 0.621 4.972 4.350 0.002 0.000 0.288 166 T C -1.280 173.584 174.700 0.274 0.000 1.045 166 T CA -1.028 61.180 62.100 0.179 0.000 1.018 166 T CB 1.287 70.232 68.868 0.128 0.000 1.151 166 T HN 0.779 nan 8.240 nan 0.000 0.529 167 W N 1.715 123.065 121.300 0.083 0.000 2.532 167 W HA 0.528 5.189 4.660 0.001 0.000 0.321 167 W C -0.803 175.708 176.519 -0.015 0.000 1.037 167 W CA -0.587 56.811 57.345 0.088 0.000 1.220 167 W CB 0.996 30.534 29.460 0.129 0.000 1.361 167 W HN 0.760 nan 8.180 nan 0.000 0.468 168 H N 3.649 122.269 119.070 -0.751 0.000 2.495 168 H HA 0.365 4.922 4.556 0.001 0.000 0.348 168 H C 0.035 174.454 175.328 -1.514 0.000 1.113 168 H CA -0.820 54.695 56.048 -0.888 0.000 1.195 168 H CB 1.828 31.276 29.762 -0.523 0.000 1.521 168 H HN 0.384 nan 8.280 nan 0.000 0.509 169 S N 1.812 116.686 115.700 -1.376 0.000 2.610 169 S HA 0.061 4.532 4.470 0.002 0.000 0.273 169 S C 0.623 174.920 174.600 -0.505 0.000 1.274 169 S CA -0.829 56.718 58.200 -1.090 0.000 1.023 169 S CB 1.650 64.411 63.200 -0.731 0.000 0.962 169 S HN 0.575 nan 8.310 nan 0.000 0.523 170 D N 0.120 120.356 120.400 -0.273 0.000 2.149 170 D HA 0.043 4.684 4.640 0.002 0.000 0.201 170 D C -0.366 175.720 176.300 -0.357 0.000 0.972 170 D CA 1.507 55.330 54.000 -0.295 0.000 0.835 170 D CB -0.018 40.532 40.800 -0.417 0.000 0.966 170 D HN 0.641 nan 8.370 nan 0.000 0.476 171 Y N 0.328 120.751 120.300 0.204 0.000 2.409 171 Y HA 0.310 4.861 4.550 0.002 0.000 0.343 171 Y C 0.557 176.736 175.900 0.465 0.000 0.973 171 Y CA -0.991 57.285 58.100 0.294 0.000 1.064 171 Y CB 1.493 40.079 38.460 0.211 0.000 1.207 171 Y HN -0.469 nan 8.280 nan 0.000 0.452 172 K N 1.259 121.970 120.400 0.519 0.000 2.382 172 K HA 0.067 4.388 4.320 0.002 0.000 0.275 172 K C 0.837 177.636 176.600 0.332 0.000 1.009 172 K CA -0.046 56.496 56.287 0.425 0.000 0.970 172 K CB 1.489 34.083 32.500 0.156 0.000 0.934 172 K HN 0.635 nan 8.250 nan 0.000 0.479 173 V N 3.918 123.951 119.914 0.199 0.000 2.626 173 V HA -0.233 3.888 4.120 0.002 0.000 0.252 173 V C 1.507 177.543 176.094 -0.096 0.000 1.067 173 V CA 1.897 64.158 62.300 -0.065 0.000 1.081 173 V CB -0.216 31.259 31.823 -0.581 0.000 0.686 173 V HN 0.701 nan 8.190 nan 0.000 0.468 174 K N 0.461 120.820 120.400 -0.068 0.000 2.057 174 K HA 0.016 4.337 4.320 0.002 0.000 0.206 174 K C 2.168 178.777 176.600 0.015 0.000 1.050 174 K CA 1.318 57.570 56.287 -0.058 0.000 0.935 174 K CB -1.020 31.451 32.500 -0.049 0.000 0.715 174 K HN 0.522 nan 8.250 nan 0.000 0.439 175 G N 1.270 110.103 108.800 0.055 0.000 2.505 175 G HA2 -0.271 3.690 3.960 0.002 0.000 0.220 175 G HA3 -0.271 3.690 3.960 0.002 0.000 0.220 175 G C 1.439 176.345 174.900 0.011 0.000 1.145 175 G CA 1.022 46.159 45.100 0.063 0.000 0.761 175 G HN 0.144 nan 8.290 nan 0.000 0.571 176 L N -0.039 121.188 121.223 0.006 0.000 2.093 176 L HA -0.097 4.244 4.340 0.002 0.000 0.208 176 L C 3.127 179.930 176.870 -0.111 0.000 1.085 176 L CA 0.825 55.633 54.840 -0.053 0.000 0.755 176 L CB -0.563 41.498 42.059 0.003 0.000 0.904 176 L HN 0.300 nan 8.230 nan 0.000 0.435 177 c N 0.121 118.649 118.600 -0.119 0.000 2.436 177 c HA -0.155 4.416 4.570 0.002 0.000 0.277 177 c C 2.296 176.353 174.090 -0.054 0.000 1.241 177 c CA 0.496 56.737 56.329 -0.146 0.000 1.721 177 c CB -0.917 41.497 42.510 -0.160 0.000 2.043 177 c HN 0.534 nan 8.230 nan 0.000 0.472 178 D N 1.297 121.700 120.400 0.004 0.000 2.311 178 D HA -0.088 4.553 4.640 0.002 0.000 0.212 178 D C 2.157 178.450 176.300 -0.011 0.000 0.972 178 D CA 1.037 55.051 54.000 0.023 0.000 0.887 178 D CB -0.472 40.356 40.800 0.048 0.000 0.915 178 D HN 0.429 nan 8.370 nan 0.000 0.497 179 S N 0.591 116.265 115.700 -0.044 0.000 2.374 179 S HA -0.136 4.335 4.470 0.002 0.000 0.227 179 S C 1.313 175.879 174.600 -0.056 0.000 1.037 179 S CA 0.882 59.046 58.200 -0.060 0.000 1.024 179 S CB -0.135 63.007 63.200 -0.098 0.000 0.861 179 S HN 0.357 nan 8.310 nan 0.000 0.456 180 N N 0.868 119.524 118.700 -0.074 0.000 2.327 180 N HA 0.213 4.954 4.740 0.002 0.000 0.231 180 N C -1.137 174.388 175.510 0.026 0.000 1.130 180 N CA 0.124 53.146 53.050 -0.047 0.000 0.845 180 N CB 0.463 38.852 38.487 -0.163 0.000 1.073 180 N HN 0.177 nan 8.380 nan 0.000 0.496 181 L N 1.967 123.202 121.223 0.020 0.000 2.388 181 L HA 0.480 4.821 4.340 0.002 0.000 0.267 181 L C -0.197 176.669 176.870 -0.006 0.000 0.995 181 L CA -0.811 54.048 54.840 0.032 0.000 0.864 181 L CB 0.956 43.042 42.059 0.045 0.000 1.216 181 L HN 0.042 nan 8.230 nan 0.000 0.430 182 I N -0.847 119.707 120.570 -0.026 0.000 2.359 182 I HA 0.583 4.754 4.170 0.002 0.000 0.294 182 I C 0.508 176.589 176.117 -0.060 0.000 0.987 182 I CA -0.401 60.873 61.300 -0.043 0.000 1.225 182 I CB 1.807 39.779 38.000 -0.048 0.000 1.366 182 I HN 0.451 nan 8.210 nan 0.000 0.466 183 S N 7.822 123.494 115.700 -0.046 0.000 2.549 183 S HA 0.689 5.160 4.470 0.002 0.000 0.279 183 S C -0.279 174.288 174.600 -0.055 0.000 1.321 183 S CA -0.426 57.744 58.200 -0.050 0.000 1.054 183 S CB 0.220 63.399 63.200 -0.034 0.000 0.899 183 S HN 0.798 nan 8.310 nan 0.000 0.497 184 M N 2.393 121.953 119.600 -0.066 0.000 2.956 184 M HA 0.502 4.983 4.480 0.002 0.000 0.272 184 M C -2.326 173.929 176.300 -0.076 0.000 1.132 184 M CA -0.963 54.299 55.300 -0.063 0.000 0.805 184 M CB 1.101 33.655 32.600 -0.077 0.000 1.639 184 M HN 0.277 nan 8.290 nan 0.000 0.520 185 D N 2.741 123.103 120.400 -0.063 0.000 2.193 185 D HA 0.727 5.368 4.640 0.002 0.000 0.244 185 D C -0.522 175.728 176.300 -0.084 0.000 1.064 185 D CA -0.146 53.811 54.000 -0.071 0.000 0.845 185 D CB 1.770 42.540 40.800 -0.050 0.000 1.148 185 D HN 0.698 nan 8.370 nan 0.000 0.464 186 I N -1.908 118.597 120.570 -0.110 0.000 2.822 186 I HA 0.563 4.734 4.170 0.002 0.000 0.312 186 I C -0.193 175.896 176.117 -0.046 0.000 1.011 186 I CA -0.661 60.578 61.300 -0.102 0.000 1.105 186 I CB 1.904 39.826 38.000 -0.130 0.000 1.291 186 I HN -0.036 nan 8.210 nan 0.000 0.474 187 T N 3.777 118.316 114.554 -0.024 0.000 2.767 187 T HA 0.363 4.714 4.350 0.002 0.000 0.288 187 T C -0.822 173.838 174.700 -0.066 0.000 0.963 187 T CA 0.004 62.034 62.100 -0.115 0.000 1.019 187 T CB 0.449 69.171 68.868 -0.245 0.000 0.923 187 T HN 0.442 nan 8.240 nan 0.000 0.468 188 F N 4.665 124.433 119.950 -0.304 0.000 2.411 188 F HA 0.641 5.169 4.527 0.001 0.000 0.352 188 F C -1.415 174.155 175.800 -0.383 0.000 1.123 188 F CA -1.378 56.437 58.000 -0.308 0.000 1.044 188 F CB 0.386 39.275 39.000 -0.185 0.000 1.135 188 F HN 0.407 nan 8.300 nan 0.000 0.461 189 F N 4.241 123.611 119.950 -0.967 0.000 2.421 189 F HA 0.628 5.156 4.527 0.001 0.000 0.337 189 F C 0.131 175.344 175.800 -0.979 0.000 1.105 189 F CA -0.416 57.163 58.000 -0.703 0.000 1.049 189 F CB 1.777 40.637 39.000 -0.234 0.000 1.139 189 F HN 0.541 nan 8.300 nan 0.000 0.479 190 S N 0.549 115.980 115.700 -0.448 0.000 2.625 190 S HA 0.365 4.836 4.470 0.002 0.000 0.271 190 S C 0.270 174.820 174.600 -0.083 0.000 1.161 190 S CA -0.960 57.075 58.200 -0.275 0.000 0.820 190 S CB 1.579 64.625 63.200 -0.257 0.000 1.137 190 S HN 0.619 nan 8.310 nan 0.000 0.470 191 E N 0.765 120.951 120.200 -0.022 0.000 2.097 191 E HA -0.207 4.143 4.350 0.002 0.000 0.196 191 E C 0.850 177.453 176.600 0.005 0.000 1.000 191 E CA 1.995 58.398 56.400 0.005 0.000 0.804 191 E CB -0.158 29.553 29.700 0.019 0.000 0.740 191 E HN 0.806 nan 8.360 nan 0.000 0.454 192 D N -1.717 118.688 120.400 0.008 0.000 2.379 192 D HA 0.069 4.710 4.640 0.002 0.000 0.208 192 D C 1.183 177.486 176.300 0.006 0.000 1.065 192 D CA 0.634 54.642 54.000 0.013 0.000 0.848 192 D CB 0.263 41.078 40.800 0.027 0.000 0.949 192 D HN 0.171 nan 8.370 nan 0.000 0.509 193 G N 0.212 109.002 108.800 -0.017 0.000 2.179 193 G HA2 -0.269 3.692 3.960 0.002 0.000 0.257 193 G HA3 -0.269 3.692 3.960 0.002 0.000 0.257 193 G C -0.214 174.706 174.900 0.033 0.000 1.010 193 G CA 0.132 45.211 45.100 -0.035 0.000 0.736 193 G HN 0.365 nan 8.290 nan 0.000 0.513 194 E N -0.413 119.840 120.200 0.087 0.000 2.197 194 E HA 0.430 4.781 4.350 0.002 0.000 0.281 194 E C 1.654 178.396 176.600 0.236 0.000 0.995 194 E CA -0.775 55.697 56.400 0.119 0.000 0.808 194 E CB 1.226 30.977 29.700 0.084 0.000 1.093 194 E HN 0.189 nan 8.360 nan 0.000 0.394 195 L N 1.635 122.964 121.223 0.176 0.000 2.127 195 L HA -0.236 4.105 4.340 0.002 0.000 0.211 195 L C 2.250 179.138 176.870 0.030 0.000 1.089 195 L CA 1.555 56.465 54.840 0.117 0.000 0.757 195 L CB -0.422 41.657 42.059 0.032 0.000 0.899 195 L HN 0.483 nan 8.230 nan 0.000 0.434 196 S N -1.875 113.858 115.700 0.055 0.000 2.528 196 S HA -0.135 4.336 4.470 0.002 0.000 0.244 196 S C 1.812 176.444 174.600 0.052 0.000 0.982 196 S CA 1.221 59.438 58.200 0.028 0.000 0.953 196 S CB -0.287 62.929 63.200 0.028 0.000 0.754 196 S HN 0.321 nan 8.310 nan 0.000 0.529 197 S N 1.161 116.954 115.700 0.154 0.000 2.561 197 S HA 0.266 4.737 4.470 0.002 0.000 0.225 197 S C 0.541 175.294 174.600 0.255 0.000 0.977 197 S CA -0.232 58.105 58.200 0.227 0.000 0.926 197 S CB -0.406 62.979 63.200 0.307 0.000 0.769 197 S HN 0.397 nan 8.310 nan 0.000 0.533 198 L N 2.004 123.218 121.223 -0.015 0.000 2.678 198 L HA 0.038 4.379 4.340 0.002 0.000 0.285 198 L C 1.566 178.380 176.870 -0.094 0.000 1.233 198 L CA 1.726 56.460 54.840 -0.177 0.000 0.920 198 L CB -0.873 41.027 42.059 -0.265 0.000 1.176 198 L HN 0.481 nan 8.230 nan 0.000 0.495 199 G N 3.385 112.184 108.800 -0.002 0.000 2.232 199 G HA2 -0.224 3.737 3.960 0.002 0.000 0.226 199 G HA3 -0.224 3.737 3.960 0.002 0.000 0.226 199 G C 0.669 175.577 174.900 0.014 0.000 0.996 199 G CA -0.026 44.938 45.100 -0.226 0.000 0.626 199 G HN 0.517 nan 8.290 nan 0.000 0.509 200 K N 0.410 120.873 120.400 0.105 0.000 2.180 200 K HA 0.355 4.676 4.320 0.002 0.000 0.251 200 K C 1.237 177.926 176.600 0.147 0.000 1.014 200 K CA -0.370 55.982 56.287 0.108 0.000 0.913 200 K CB 0.606 33.175 32.500 0.114 0.000 1.008 200 K HN 0.033 nan 8.250 nan 0.000 0.490 201 E N 1.010 121.276 120.200 0.111 0.000 2.007 201 E HA -0.101 4.250 4.350 0.002 0.000 0.194 201 E C 0.864 177.537 176.600 0.122 0.000 0.999 201 E CA 1.214 57.683 56.400 0.115 0.000 0.811 201 E CB -0.461 29.290 29.700 0.084 0.000 0.762 201 E HN 0.791 nan 8.360 nan 0.000 0.450 202 G N 1.940 110.797 108.800 0.095 0.000 2.985 202 G HA2 0.248 4.209 3.960 0.002 0.000 0.282 202 G HA3 0.248 4.209 3.960 0.002 0.000 0.282 202 G C -0.132 174.808 174.900 0.066 0.000 0.791 202 G CA 0.323 45.472 45.100 0.081 0.000 1.934 202 G HN 0.188 nan 8.290 nan 0.000 0.563 203 T N -1.413 113.192 114.554 0.085 0.000 2.887 203 T HA 0.875 5.226 4.350 0.002 0.000 0.292 203 T C -0.022 174.660 174.700 -0.029 0.000 1.087 203 T CA -0.505 61.591 62.100 -0.005 0.000 1.009 203 T CB 2.658 71.602 68.868 0.126 0.000 1.203 203 T HN 0.722 nan 8.240 nan 0.000 0.518 204 G N -0.287 108.379 108.800 -0.224 0.000 2.692 204 G HA2 0.688 4.648 3.960 0.002 0.000 0.291 204 G HA3 0.688 4.648 3.960 0.002 0.000 0.291 204 G C -2.108 172.595 174.900 -0.328 0.000 1.423 204 G CA -0.943 43.995 45.100 -0.270 0.000 0.843 204 G HN 0.594 nan 8.290 nan 0.000 0.486 205 F N -0.102 119.863 119.950 0.025 0.000 2.588 205 F HA 0.853 5.381 4.527 0.001 0.000 0.310 205 F C 0.154 176.091 175.800 0.228 0.000 1.082 205 F CA -1.002 57.191 58.000 0.320 0.000 0.929 205 F CB 2.824 42.095 39.000 0.452 0.000 1.254 205 F HN 0.473 nan 8.300 nan 0.000 0.455 206 R N 1.267 122.020 120.500 0.422 0.000 2.680 206 R HA 0.724 5.065 4.340 0.002 0.000 0.269 206 R C -1.831 174.267 176.300 -0.337 0.000 1.026 206 R CA -0.389 55.751 56.100 0.066 0.000 0.889 206 R CB 2.205 32.694 30.300 0.315 0.000 1.241 206 R HN 0.777 nan 8.270 nan 0.000 0.463 207 S N 0.664 115.900 115.700 -0.773 0.000 2.579 207 S HA 0.261 4.732 4.470 0.002 0.000 0.272 207 S C 0.597 174.995 174.600 -0.336 0.000 1.141 207 S CA -0.605 57.225 58.200 -0.617 0.000 0.843 207 S CB 1.123 63.703 63.200 -1.034 0.000 1.122 207 S HN 0.704 nan 8.310 nan 0.000 0.468 208 N N 1.810 120.418 118.700 -0.154 0.000 2.443 208 N HA -0.138 4.603 4.740 0.002 0.000 0.184 208 N C 0.922 176.287 175.510 -0.242 0.000 1.037 208 N CA 1.374 54.326 53.050 -0.164 0.000 0.896 208 N CB -0.448 37.950 38.487 -0.148 0.000 0.959 208 N HN 0.672 nan 8.380 nan 0.000 0.442 209 Y N 0.345 120.553 120.300 -0.154 0.000 2.475 209 Y HA 0.171 4.722 4.550 0.002 0.000 0.289 209 Y C 0.408 176.385 175.900 0.128 0.000 1.121 209 Y CA 0.231 58.328 58.100 -0.005 0.000 1.257 209 Y CB 0.141 38.654 38.460 0.088 0.000 1.026 209 Y HN 0.056 nan 8.280 nan 0.000 0.555 210 F N -2.677 117.350 119.950 0.128 0.000 2.628 210 F HA 0.806 5.334 4.527 0.001 0.000 0.309 210 F C -0.396 175.454 175.800 0.083 0.000 1.108 210 F CA -2.521 55.530 58.000 0.086 0.000 0.971 210 F CB 0.341 39.393 39.000 0.088 0.000 1.279 210 F HN -0.244 nan 8.300 nan 0.000 0.441 211 A N 2.101 125.077 122.820 0.260 0.000 2.555 211 A HA 0.136 4.457 4.320 0.002 0.000 0.233 211 A C -0.551 177.210 177.584 0.294 0.000 1.060 211 A CA -0.131 52.027 52.037 0.201 0.000 0.759 211 A CB -0.268 18.832 19.000 0.168 0.000 0.995 211 A HN 0.974 nan 8.150 nan 0.000 0.506 212 Y N 1.323 121.687 120.300 0.106 0.000 2.969 212 Y HA 0.103 4.654 4.550 0.001 0.000 0.339 212 Y C 0.850 176.846 175.900 0.161 0.000 1.272 212 Y CA 1.823 59.979 58.100 0.094 0.000 1.577 212 Y CB 0.247 38.667 38.460 -0.068 0.000 1.234 212 Y HN 0.769 nan 8.280 nan 0.000 0.590 213 E N 2.737 122.748 120.200 -0.315 0.000 2.408 213 E HA 0.423 4.773 4.350 0.002 0.000 0.275 213 E C -1.099 175.333 176.600 -0.281 0.000 0.935 213 E CA -0.971 55.337 56.400 -0.153 0.000 0.775 213 E CB 1.209 30.947 29.700 0.064 0.000 1.277 213 E HN 0.528 nan 8.360 nan 0.000 0.455 214 T N -1.321 113.210 114.554 -0.039 0.000 2.898 214 T HA 0.342 4.693 4.350 0.002 0.000 0.301 214 T C 0.963 175.788 174.700 0.209 0.000 1.049 214 T CA -0.039 62.099 62.100 0.063 0.000 1.095 214 T CB 1.193 70.136 68.868 0.125 0.000 0.976 214 T HN 0.687 nan 8.240 nan 0.000 0.539 215 G N -0.211 108.767 108.800 0.296 0.000 3.020 215 G HA2 0.334 4.295 3.960 0.002 0.000 0.217 215 G HA3 0.334 4.295 3.960 0.002 0.000 0.217 215 G C 1.418 176.547 174.900 0.381 0.000 1.144 215 G CA 0.152 45.573 45.100 0.536 0.000 0.760 215 G HN 0.993 nan 8.290 nan 0.000 0.548 216 G N 1.286 110.237 108.800 0.252 0.000 2.503 216 G HA2 -0.221 3.740 3.960 0.002 0.000 0.221 216 G HA3 -0.221 3.740 3.960 0.002 0.000 0.221 216 G C 1.531 176.548 174.900 0.195 0.000 1.131 216 G CA 0.931 46.153 45.100 0.203 0.000 0.756 216 G HN 0.384 nan 8.290 nan 0.000 0.572 217 K N 0.544 121.045 120.400 0.168 0.000 2.397 217 K HA 0.534 4.855 4.320 0.002 0.000 0.202 217 K C 0.832 177.501 176.600 0.115 0.000 1.022 217 K CA 0.040 56.405 56.287 0.130 0.000 1.141 217 K CB 0.482 33.038 32.500 0.092 0.000 0.857 217 K HN 0.322 nan 8.250 nan 0.000 0.514 218 A N 0.739 123.650 122.820 0.152 0.000 2.540 218 A HA 0.227 4.548 4.320 0.002 0.000 0.239 218 A C 0.520 178.136 177.584 0.054 0.000 1.061 218 A CA -0.155 51.894 52.037 0.019 0.000 0.758 218 A CB -0.449 18.549 19.000 -0.005 0.000 0.991 218 A HN 0.553 nan 8.150 nan 0.000 0.502 219 c N 1.535 120.089 118.600 -0.077 0.000 2.889 219 c HA 0.874 5.445 4.570 0.002 0.000 0.307 219 c C -0.313 173.762 174.090 -0.026 0.000 1.251 219 c CA -1.181 55.168 56.329 0.033 0.000 1.593 219 c CB 1.173 43.730 42.510 0.079 0.000 2.104 219 c HN 1.044 nan 8.230 nan 0.000 0.476 220 K N 2.338 122.833 120.400 0.159 0.000 2.172 220 K HA 0.800 5.121 4.320 0.002 0.000 0.276 220 K C -0.560 176.327 176.600 0.479 0.000 1.013 220 K CA -0.288 56.198 56.287 0.333 0.000 0.913 220 K CB 1.126 33.909 32.500 0.472 0.000 1.055 220 K HN 1.049 nan 8.250 nan 0.000 0.461 221 M N -0.178 119.735 119.600 0.521 0.000 2.644 221 M HA 0.281 4.762 4.480 0.002 0.000 0.273 221 M C -1.525 174.798 176.300 0.038 0.000 1.253 221 M CA -1.065 54.411 55.300 0.293 0.000 0.852 221 M CB 2.143 34.854 32.600 0.185 0.000 1.708 221 M HN 0.502 nan 8.290 nan 0.000 0.471 222 Q N 1.302 120.790 119.800 -0.520 0.000 2.267 222 Q HA 0.401 4.741 4.340 0.002 0.000 0.255 222 Q C -1.975 173.744 176.000 -0.468 0.000 0.923 222 Q CA -0.286 55.140 55.803 -0.629 0.000 0.925 222 Q CB 1.642 29.849 28.738 -0.884 0.000 1.195 222 Q HN 0.641 nan 8.270 nan 0.000 0.417 223 Y N 1.297 121.134 120.300 -0.771 0.000 2.338 223 Y HA 0.192 4.743 4.550 0.001 0.000 0.333 223 Y C -0.397 175.126 175.900 -0.629 0.000 0.968 223 Y CA -0.940 56.574 58.100 -0.976 0.000 1.123 223 Y CB 1.065 38.451 38.460 -1.791 0.000 1.165 223 Y HN 0.888 nan 8.280 nan 0.000 0.452 224 c N 6.770 124.672 118.600 -1.164 0.000 4.056 224 c HA -0.255 4.315 4.570 0.002 0.000 0.302 224 c C 0.968 174.696 174.090 -0.603 0.000 1.356 224 c CA 1.393 57.165 56.329 -0.929 0.000 2.074 224 c CB -2.341 39.479 42.510 -1.151 0.000 1.328 224 c HN 1.084 nan 8.230 nan 0.000 0.684 225 K N -0.975 119.102 120.400 -0.539 0.000 3.160 225 K HA -0.202 4.119 4.320 0.002 0.000 0.280 225 K C -0.063 176.231 176.600 -0.510 0.000 1.154 225 K CA 1.413 57.411 56.287 -0.480 0.000 0.822 225 K CB -0.961 31.279 32.500 -0.433 0.000 1.239 225 K HN 0.836 nan 8.250 nan 0.000 0.489 226 H N -1.007 117.956 119.070 -0.178 0.000 2.547 226 H HA 0.180 4.737 4.556 0.002 0.000 0.342 226 H C -0.346 175.047 175.328 0.108 0.000 1.048 226 H CA -0.704 55.377 56.048 0.056 0.000 1.204 226 H CB 0.627 30.537 29.762 0.246 0.000 1.493 226 H HN 0.085 nan 8.280 nan 0.000 0.511 227 W N 2.325 123.828 121.300 0.338 0.000 2.304 227 W HA 0.427 5.088 4.660 0.002 0.000 0.313 227 W C 0.852 177.400 176.519 0.048 0.000 1.323 227 W CA 0.358 57.899 57.345 0.327 0.000 1.223 227 W CB 1.033 30.735 29.460 0.403 0.000 1.237 227 W HN 0.717 nan 8.180 nan 0.000 0.535 228 G N 0.646 109.612 108.800 0.277 0.000 2.815 228 G HA2 0.593 4.554 3.960 0.002 0.000 0.305 228 G HA3 0.593 4.554 3.960 0.002 0.000 0.305 228 G C -1.912 172.614 174.900 -0.623 0.000 1.277 228 G CA -0.863 43.816 45.100 -0.703 0.000 0.795 228 G HN 0.156 nan 8.290 nan 0.000 0.528 229 V N 0.906 119.983 119.914 -1.395 0.000 2.384 229 V HA 0.552 4.673 4.120 0.002 0.000 0.287 229 V C 0.196 175.618 176.094 -1.120 0.000 1.020 229 V CA -0.707 60.839 62.300 -1.257 0.000 0.850 229 V CB 1.274 32.050 31.823 -1.745 0.000 0.987 229 V HN 0.636 nan 8.190 nan 0.000 0.436 230 R N 3.976 124.185 120.500 -0.485 0.000 2.229 230 R HA 0.492 4.833 4.340 0.002 0.000 0.328 230 R C -1.124 174.976 176.300 -0.334 0.000 1.009 230 R CA -0.756 55.203 56.100 -0.235 0.000 0.864 230 R CB 0.946 31.266 30.300 0.033 0.000 1.085 230 R HN 0.458 nan 8.270 nan 0.000 0.453 231 L N 6.816 127.824 121.223 -0.359 0.000 2.418 231 L HA 0.320 4.661 4.340 0.002 0.000 0.265 231 L C -1.435 175.341 176.870 -0.157 0.000 1.143 231 L CA -2.419 52.244 54.840 -0.294 0.000 0.809 231 L CB 0.947 42.773 42.059 -0.388 0.000 1.124 231 L HN 0.543 nan 8.230 nan 0.000 0.456 232 P HA -0.148 nan 4.420 nan 0.000 0.218 232 P C 1.377 178.656 177.300 -0.036 0.000 1.146 232 P CA 1.275 64.358 63.100 -0.029 0.000 0.813 232 P CB 0.208 31.915 31.700 0.012 0.000 0.778 233 S N -2.129 113.531 115.700 -0.066 0.000 2.507 233 S HA 0.099 4.570 4.470 0.002 0.000 0.235 233 S C 1.807 176.359 174.600 -0.080 0.000 0.988 233 S CA 0.992 59.155 58.200 -0.061 0.000 0.944 233 S CB -1.195 61.960 63.200 -0.075 0.000 0.762 233 S HN 0.306 nan 8.310 nan 0.000 0.526 234 G N 0.009 108.750 108.800 -0.098 0.000 2.232 234 G HA2 -0.238 3.723 3.960 0.002 0.000 0.226 234 G HA3 -0.238 3.723 3.960 0.002 0.000 0.226 234 G C 0.129 174.957 174.900 -0.120 0.000 0.996 234 G CA -0.135 44.913 45.100 -0.086 0.000 0.626 234 G HN 0.631 nan 8.290 nan 0.000 0.509 235 V N 0.349 120.147 119.914 -0.193 0.000 2.788 235 V HA 0.394 4.515 4.120 0.002 0.000 0.307 235 V C 0.296 176.289 176.094 -0.168 0.000 1.069 235 V CA 1.159 63.319 62.300 -0.233 0.000 1.173 235 V CB 1.059 32.573 31.823 -0.515 0.000 0.925 235 V HN 0.477 nan 8.190 nan 0.000 0.492 236 W N 7.654 128.777 121.300 -0.296 0.000 2.839 236 W HA 0.685 5.346 4.660 0.001 0.000 0.334 236 W C -1.195 175.201 176.519 -0.206 0.000 1.064 236 W CA -1.146 56.001 57.345 -0.330 0.000 1.236 236 W CB 1.657 30.936 29.460 -0.302 0.000 1.405 236 W HN 0.507 nan 8.180 nan 0.000 0.478 237 F N 2.982 122.336 119.950 -0.994 0.000 2.613 237 F HA 0.607 5.135 4.527 0.001 0.000 0.310 237 F C -1.065 173.862 175.800 -1.455 0.000 1.085 237 F CA -1.453 55.974 58.000 -0.955 0.000 0.945 237 F CB 1.719 40.434 39.000 -0.474 0.000 1.298 237 F HN 0.382 nan 8.300 nan 0.000 0.455 238 E N 3.941 123.656 120.200 -0.808 0.000 2.151 238 E HA 0.432 4.783 4.350 0.002 0.000 0.275 238 E C -1.115 175.350 176.600 -0.225 0.000 0.936 238 E CA -0.829 55.193 56.400 -0.630 0.000 0.777 238 E CB 1.384 30.843 29.700 -0.402 0.000 1.108 238 E HN 0.807 nan 8.360 nan 0.000 0.401 239 M N 3.221 122.690 119.600 -0.218 0.000 2.242 239 M HA 0.200 4.681 4.480 0.002 0.000 0.344 239 M C 1.074 177.332 176.300 -0.071 0.000 1.140 239 M CA -0.035 55.225 55.300 -0.067 0.000 1.160 239 M CB 1.359 33.956 32.600 -0.004 0.000 1.491 239 M HN 0.800 nan 8.290 nan 0.000 0.459 240 A N 1.017 123.817 122.820 -0.033 0.000 1.898 240 A HA -0.092 4.229 4.320 0.002 0.000 0.216 240 A C 0.851 178.443 177.584 0.013 0.000 1.181 240 A CA 1.254 53.281 52.037 -0.017 0.000 0.620 240 A CB -0.214 18.778 19.000 -0.015 0.000 0.819 240 A HN 0.812 nan 8.150 nan 0.000 0.442 241 D N -0.609 119.811 120.400 0.033 0.000 2.393 241 D HA 0.319 4.960 4.640 0.002 0.000 0.232 241 D C 0.694 177.068 176.300 0.123 0.000 1.192 241 D CA -0.073 53.966 54.000 0.065 0.000 0.882 241 D CB 1.114 41.949 40.800 0.058 0.000 1.038 241 D HN -0.076 nan 8.370 nan 0.000 0.499 242 K N 2.108 122.586 120.400 0.129 0.000 2.167 242 K HA -0.029 4.292 4.320 0.002 0.000 0.203 242 K C 1.043 177.760 176.600 0.195 0.000 1.052 242 K CA 0.710 57.124 56.287 0.212 0.000 0.956 242 K CB 0.075 32.679 32.500 0.175 0.000 0.735 242 K HN 0.339 nan 8.250 nan 0.000 0.451 243 D N 0.282 120.749 120.400 0.112 0.000 2.092 243 D HA -0.155 4.486 4.640 0.002 0.000 0.193 243 D C 1.778 178.117 176.300 0.064 0.000 0.994 243 D CA 0.977 55.018 54.000 0.067 0.000 0.828 243 D CB -0.122 40.703 40.800 0.042 0.000 0.963 243 D HN 0.042 nan 8.370 nan 0.000 0.450 244 L N -0.398 120.876 121.223 0.085 0.000 2.046 244 L HA -0.144 4.197 4.340 0.002 0.000 0.208 244 L C 2.235 179.179 176.870 0.124 0.000 1.077 244 L CA 0.817 55.700 54.840 0.071 0.000 0.747 244 L CB -0.275 41.823 42.059 0.065 0.000 0.896 244 L HN 0.078 nan 8.230 nan 0.000 0.432 245 F N 0.245 120.225 119.950 0.050 0.000 2.126 245 F HA -0.310 4.218 4.527 0.002 0.000 0.299 245 F C 2.381 178.216 175.800 0.059 0.000 1.096 245 F CA 1.450 59.519 58.000 0.115 0.000 1.255 245 F CB -0.034 39.038 39.000 0.121 0.000 0.997 245 F HN 0.056 nan 8.300 nan 0.000 0.479 246 A N 0.457 123.205 122.820 -0.121 0.000 1.898 246 A HA -0.053 4.268 4.320 0.002 0.000 0.216 246 A C 2.328 179.779 177.584 -0.222 0.000 1.181 246 A CA 1.416 53.303 52.037 -0.249 0.000 0.620 246 A CB -1.508 17.423 19.000 -0.115 0.000 0.819 246 A HN 0.501 nan 8.150 nan 0.000 0.442 247 A N -0.158 122.579 122.820 -0.138 0.000 2.024 247 A HA 0.128 4.449 4.320 0.002 0.000 0.220 247 A C 2.357 179.813 177.584 -0.214 0.000 1.164 247 A CA 1.979 53.935 52.037 -0.135 0.000 0.643 247 A CB -0.787 18.165 19.000 -0.079 0.000 0.806 247 A HN 1.056 nan 8.150 nan 0.000 0.451 248 A N -1.166 121.466 122.820 -0.314 0.000 2.066 248 A HA 0.043 4.364 4.320 0.002 0.000 0.218 248 A C 1.226 178.435 177.584 -0.625 0.000 1.157 248 A CA 0.668 52.371 52.037 -0.556 0.000 0.670 248 A CB -0.254 18.203 19.000 -0.906 0.000 0.804 248 A HN 0.450 nan 8.150 nan 0.000 0.453 249 R N -1.434 118.787 120.500 -0.466 0.000 3.301 249 R HA -0.188 4.153 4.340 0.002 0.000 0.249 249 R C -1.093 175.042 176.300 -0.275 0.000 0.964 249 R CA 0.683 56.589 56.100 -0.324 0.000 0.653 249 R CB -2.832 27.340 30.300 -0.213 0.000 1.043 249 R HN 0.527 nan 8.270 nan 0.000 0.454 250 F N 1.953 121.819 119.950 -0.139 0.000 2.629 250 F HA 0.026 4.554 4.527 0.002 0.000 0.369 250 F C -0.532 175.237 175.800 -0.051 0.000 1.125 250 F CA -0.875 57.090 58.000 -0.059 0.000 1.330 250 F CB -0.026 38.958 39.000 -0.027 0.000 1.071 250 F HN 0.085 nan 8.300 nan 0.000 0.595 251 P HA 0.078 nan 4.420 nan 0.000 0.276 251 P C -0.884 176.510 177.300 0.156 0.000 1.252 251 P CA -0.488 62.688 63.100 0.126 0.000 0.802 251 P CB 0.604 32.370 31.700 0.109 0.000 1.035 252 E N -0.006 120.274 120.200 0.133 0.000 2.384 252 E HA 0.086 4.437 4.350 0.002 0.000 0.266 252 E C -0.046 176.649 176.600 0.158 0.000 1.012 252 E CA -0.149 56.363 56.400 0.187 0.000 0.901 252 E CB 0.306 30.112 29.700 0.176 0.000 0.967 252 E HN 0.434 nan 8.360 nan 0.000 0.435 253 c N 4.719 123.424 118.600 0.174 0.000 2.702 253 c HA 0.070 4.641 4.570 0.002 0.000 0.411 253 c C -1.647 172.505 174.090 0.103 0.000 1.286 253 c CA -1.184 55.219 56.329 0.124 0.000 1.979 253 c CB -1.076 41.509 42.510 0.124 0.000 2.728 253 c HN 0.598 nan 8.230 nan 0.000 0.652 254 P HA 0.028 nan 4.420 nan 0.000 0.269 254 P C 0.920 178.251 177.300 0.051 0.000 1.217 254 P CA 0.115 63.249 63.100 0.057 0.000 0.783 254 P CB 0.349 32.074 31.700 0.042 0.000 0.898 255 E N 1.551 121.774 120.200 0.038 0.000 2.033 255 E HA -0.165 4.186 4.350 0.002 0.000 0.199 255 E C 1.444 178.048 176.600 0.006 0.000 1.011 255 E CA 1.760 58.176 56.400 0.027 0.000 0.815 255 E CB -0.657 29.050 29.700 0.012 0.000 0.755 255 E HN 0.659 nan 8.360 nan 0.000 0.451 256 G N 0.967 109.761 108.800 -0.010 0.000 3.414 256 G HA2 0.065 4.026 3.960 0.002 0.000 0.258 256 G HA3 0.065 4.026 3.960 0.002 0.000 0.258 256 G C -0.252 174.631 174.900 -0.028 0.000 1.348 256 G CA -0.211 44.866 45.100 -0.039 0.000 1.319 256 G HN -0.030 nan 8.290 nan 0.000 0.555 257 S N 0.516 116.218 115.700 0.004 0.000 2.505 257 S HA 0.427 4.898 4.470 0.002 0.000 0.276 257 S C 0.679 175.311 174.600 0.054 0.000 1.274 257 S CA -0.443 57.778 58.200 0.035 0.000 1.053 257 S CB 1.149 64.390 63.200 0.068 0.000 0.919 257 S HN 0.611 nan 8.310 nan 0.000 0.490 258 S N 2.762 118.504 115.700 0.071 0.000 2.608 258 S HA 0.748 5.219 4.470 0.002 0.000 0.291 258 S C -0.310 174.406 174.600 0.195 0.000 1.146 258 S CA -0.954 57.350 58.200 0.173 0.000 1.043 258 S CB 0.757 64.017 63.200 0.100 0.000 1.037 258 S HN 0.656 nan 8.310 nan 0.000 0.520 259 I N -0.103 120.622 120.570 0.258 0.000 2.750 259 I HA 0.815 4.986 4.170 0.002 0.000 0.308 259 I C -0.414 175.588 176.117 -0.193 0.000 1.016 259 I CA -0.373 60.929 61.300 0.002 0.000 1.098 259 I CB 2.122 40.063 38.000 -0.099 0.000 1.279 259 I HN 0.565 nan 8.210 nan 0.000 0.454 260 S N 3.141 118.680 115.700 -0.268 0.000 2.532 260 S HA 0.871 5.342 4.470 0.002 0.000 0.301 260 S C -0.607 173.712 174.600 -0.468 0.000 1.083 260 S CA -0.586 57.385 58.200 -0.382 0.000 1.025 260 S CB 1.659 64.733 63.200 -0.210 0.000 1.056 260 S HN 0.959 nan 8.310 nan 0.000 0.494 261 A N 3.653 126.140 122.820 -0.555 0.000 2.310 261 A HA 0.735 5.056 4.320 0.002 0.000 0.304 261 A C -2.955 174.536 177.584 -0.154 0.000 1.231 261 A CA -1.810 49.996 52.037 -0.384 0.000 0.799 261 A CB 0.436 19.119 19.000 -0.528 0.000 1.162 261 A HN 0.459 nan 8.150 nan 0.000 0.486 262 P HA 0.309 nan 4.420 nan 0.000 0.279 262 P C 0.267 177.652 177.300 0.141 0.000 1.239 262 P CA -0.118 63.035 63.100 0.088 0.000 0.789 262 P CB 1.447 33.283 31.700 0.227 0.000 0.933 263 S N 2.025 117.777 115.700 0.086 0.000 2.671 263 S HA 0.158 4.629 4.470 0.002 0.000 0.272 263 S C 1.208 175.857 174.600 0.081 0.000 1.174 263 S CA -0.434 57.819 58.200 0.090 0.000 1.004 263 S CB 0.355 63.575 63.200 0.033 0.000 1.077 263 S HN 0.308 nan 8.310 nan 0.000 0.553 264 Q N 0.643 120.476 119.800 0.055 0.000 2.224 264 Q HA -0.067 4.274 4.340 0.002 0.000 0.203 264 Q C 2.276 178.229 176.000 -0.078 0.000 0.970 264 Q CA 1.819 57.608 55.803 -0.024 0.000 0.865 264 Q CB -1.172 27.570 28.738 0.007 0.000 0.922 264 Q HN 0.990 nan 8.270 nan 0.000 0.445 265 T N -1.136 113.391 114.554 -0.046 0.000 3.051 265 T HA -0.074 4.277 4.350 0.002 0.000 0.269 265 T C 1.892 176.546 174.700 -0.076 0.000 1.127 265 T CA 1.313 63.378 62.100 -0.057 0.000 1.107 265 T CB -0.045 68.800 68.868 -0.039 0.000 0.898 265 T HN 0.316 nan 8.240 nan 0.000 0.517 266 S N 0.405 116.054 115.700 -0.085 0.000 2.414 266 S HA -0.013 4.458 4.470 0.002 0.000 0.227 266 S C 1.968 176.453 174.600 -0.191 0.000 1.022 266 S CA 0.812 58.956 58.200 -0.094 0.000 0.958 266 S CB -0.766 62.423 63.200 -0.019 0.000 0.797 266 S HN 0.366 nan 8.310 nan 0.000 0.493 267 V N 3.150 122.863 119.914 -0.335 0.000 2.282 267 V HA -0.240 3.881 4.120 0.002 0.000 0.249 267 V C 2.541 178.523 176.094 -0.188 0.000 1.057 267 V CA 2.401 64.491 62.300 -0.349 0.000 1.032 267 V CB -1.028 30.545 31.823 -0.417 0.000 0.645 267 V HN 0.444 nan 8.190 nan 0.000 0.447 268 D N 0.071 120.388 120.400 -0.139 0.000 2.106 268 D HA -0.158 4.483 4.640 0.002 0.000 0.191 268 D C 2.188 178.437 176.300 -0.086 0.000 0.997 268 D CA 1.598 55.541 54.000 -0.095 0.000 0.834 268 D CB -0.554 40.202 40.800 -0.073 0.000 0.956 268 D HN 0.337 nan 8.370 nan 0.000 0.448 269 V N 0.785 120.649 119.914 -0.083 0.000 2.287 269 V HA -0.247 3.874 4.120 0.002 0.000 0.248 269 V C 2.591 178.641 176.094 -0.074 0.000 1.053 269 V CA 1.837 64.097 62.300 -0.067 0.000 1.027 269 V CB -0.626 31.167 31.823 -0.051 0.000 0.646 269 V HN 0.147 nan 8.190 nan 0.000 0.447 270 S N -0.180 115.467 115.700 -0.089 0.000 2.370 270 S HA -0.167 4.304 4.470 0.002 0.000 0.226 270 S C 1.890 176.433 174.600 -0.095 0.000 1.033 270 S CA 1.685 59.830 58.200 -0.093 0.000 1.011 270 S CB -0.395 62.735 63.200 -0.117 0.000 0.852 270 S HN 0.459 nan 8.310 nan 0.000 0.457 271 L N 0.541 121.707 121.223 -0.096 0.000 2.046 271 L HA -0.095 4.246 4.340 0.002 0.000 0.208 271 L C 2.222 179.045 176.870 -0.078 0.000 1.077 271 L CA 1.183 55.973 54.840 -0.084 0.000 0.747 271 L CB -0.461 41.551 42.059 -0.078 0.000 0.896 271 L HN 0.299 nan 8.230 nan 0.000 0.432 272 I N -0.700 119.824 120.570 -0.076 0.000 2.315 272 I HA -0.287 3.884 4.170 0.002 0.000 0.248 272 I C 2.589 178.653 176.117 -0.087 0.000 1.117 272 I CA 1.141 62.397 61.300 -0.074 0.000 1.404 272 I CB -0.101 37.857 38.000 -0.069 0.000 1.071 272 I HN 0.321 nan 8.210 nan 0.000 0.419 273 Q N 0.291 120.036 119.800 -0.093 0.000 2.124 273 Q HA -0.234 4.107 4.340 0.002 0.000 0.202 273 Q C 1.679 177.597 176.000 -0.138 0.000 0.977 273 Q CA 1.508 57.245 55.803 -0.109 0.000 0.850 273 Q CB -0.093 28.585 28.738 -0.099 0.000 0.901 273 Q HN 0.463 nan 8.270 nan 0.000 0.429 274 D N -0.229 120.093 120.400 -0.130 0.000 2.149 274 D HA -0.130 4.511 4.640 0.002 0.000 0.198 274 D C 1.885 178.115 176.300 -0.117 0.000 0.990 274 D CA 1.002 54.915 54.000 -0.145 0.000 0.839 274 D CB -0.033 40.702 40.800 -0.109 0.000 0.948 274 D HN 0.077 nan 8.370 nan 0.000 0.460 275 V N 0.747 120.613 119.914 -0.080 0.000 2.346 275 V HA -0.148 3.973 4.120 0.002 0.000 0.244 275 V C 2.434 178.507 176.094 -0.034 0.000 1.037 275 V CA 1.321 63.593 62.300 -0.047 0.000 1.029 275 V CB -0.396 31.406 31.823 -0.036 0.000 0.663 275 V HN 0.180 nan 8.190 nan 0.000 0.454 276 E N 0.599 120.767 120.200 -0.054 0.000 2.070 276 E HA -0.322 4.029 4.350 0.002 0.000 0.197 276 E C 2.439 179.047 176.600 0.013 0.000 1.004 276 E CA 1.900 58.280 56.400 -0.034 0.000 0.805 276 E CB -0.129 29.510 29.700 -0.101 0.000 0.744 276 E HN 0.468 nan 8.360 nan 0.000 0.451 277 R N 0.728 121.180 120.500 -0.080 0.000 2.083 277 R HA -0.163 4.178 4.340 0.002 0.000 0.237 277 R C 2.668 178.972 176.300 0.008 0.000 1.137 277 R CA 2.021 58.029 56.100 -0.154 0.000 0.951 277 R CB -0.513 29.486 30.300 -0.502 0.000 0.851 277 R HN 0.422 nan 8.270 nan 0.000 0.434 278 I N -1.103 119.480 120.570 0.022 0.000 2.617 278 I HA -0.081 4.090 4.170 0.002 0.000 0.256 278 I C 2.094 178.314 176.117 0.172 0.000 1.167 278 I CA 0.629 62.038 61.300 0.181 0.000 1.469 278 I CB -0.294 37.787 38.000 0.135 0.000 1.098 278 I HN 0.147 nan 8.210 nan 0.000 0.436 279 L N 1.967 123.255 121.223 0.108 0.000 2.044 279 L HA -0.095 4.246 4.340 0.002 0.000 0.205 279 L C 1.959 178.884 176.870 0.092 0.000 1.075 279 L CA 1.945 56.836 54.840 0.086 0.000 0.747 279 L CB -0.880 41.234 42.059 0.093 0.000 0.903 279 L HN 0.112 nan 8.230 nan 0.000 0.435 280 D N -1.089 119.424 120.400 0.189 0.000 2.106 280 D HA -0.292 4.349 4.640 0.002 0.000 0.191 280 D C 2.040 178.413 176.300 0.123 0.000 0.997 280 D CA 2.069 56.188 54.000 0.197 0.000 0.834 280 D CB -0.507 40.467 40.800 0.291 0.000 0.956 280 D HN 0.523 nan 8.370 nan 0.000 0.448 281 Y N 1.754 122.128 120.300 0.123 0.000 2.128 281 Y HA -0.302 4.249 4.550 0.001 0.000 0.284 281 Y C 2.604 178.520 175.900 0.027 0.000 1.154 281 Y CA 2.545 60.727 58.100 0.137 0.000 1.149 281 Y CB -0.232 38.414 38.460 0.309 0.000 0.976 281 Y HN 0.036 nan 8.280 nan 0.000 0.505 282 S N 0.024 115.710 115.700 -0.023 0.000 2.383 282 S HA -0.237 4.234 4.470 0.002 0.000 0.229 282 S C 1.909 176.345 174.600 -0.275 0.000 1.030 282 S CA 1.673 59.784 58.200 -0.149 0.000 1.002 282 S CB -1.053 62.122 63.200 -0.041 0.000 0.829 282 S HN 0.543 nan 8.310 nan 0.000 0.467 283 L N 0.626 121.636 121.223 -0.355 0.000 2.072 283 L HA -0.033 4.308 4.340 0.002 0.000 0.205 283 L C 3.080 179.693 176.870 -0.428 0.000 1.079 283 L CA 1.117 55.594 54.840 -0.604 0.000 0.752 283 L CB -0.857 40.475 42.059 -1.212 0.000 0.906 283 L HN 0.552 nan 8.230 nan 0.000 0.436 284 c N -0.036 118.376 118.600 -0.315 0.000 2.413 284 c HA -0.184 4.387 4.570 0.002 0.000 0.276 284 c C 2.993 176.941 174.090 -0.237 0.000 1.248 284 c CA 0.959 57.146 56.329 -0.236 0.000 1.742 284 c CB -0.606 41.832 42.510 -0.120 0.000 2.017 284 c HN 0.515 nan 8.230 nan 0.000 0.481 285 Q N 0.401 120.025 119.800 -0.293 0.000 2.167 285 Q HA -0.123 4.218 4.340 0.002 0.000 0.202 285 Q C 2.008 177.917 176.000 -0.151 0.000 0.970 285 Q CA 1.747 57.418 55.803 -0.219 0.000 0.855 285 Q CB -0.606 27.876 28.738 -0.428 0.000 0.911 285 Q HN 0.808 nan 8.270 nan 0.000 0.438 286 E N 0.371 120.457 120.200 -0.190 0.000 2.072 286 E HA -0.130 4.221 4.350 0.002 0.000 0.191 286 E C 1.942 178.459 176.600 -0.139 0.000 0.985 286 E CA 1.898 58.212 56.400 -0.143 0.000 0.801 286 E CB -0.398 29.213 29.700 -0.148 0.000 0.750 286 E HN 0.293 nan 8.360 nan 0.000 0.452 287 T N -1.629 112.802 114.554 -0.205 0.000 2.746 287 T HA -0.171 4.180 4.350 0.002 0.000 0.267 287 T C 1.691 176.177 174.700 -0.357 0.000 1.039 287 T CA 1.669 63.584 62.100 -0.308 0.000 1.142 287 T CB -0.646 67.987 68.868 -0.391 0.000 0.866 287 T HN 0.427 nan 8.240 nan 0.000 0.444 288 W N 1.638 122.833 121.300 -0.176 0.000 2.374 288 W HA -0.052 4.609 4.660 0.002 0.000 0.288 288 W C 3.204 179.606 176.519 -0.195 0.000 1.218 288 W CA 0.784 58.005 57.345 -0.208 0.000 1.245 288 W CB -0.345 28.929 29.460 -0.309 0.000 1.126 288 W HN 0.435 nan 8.180 nan 0.000 0.545 289 S N 0.651 116.368 115.700 0.028 0.000 2.383 289 S HA -0.178 4.293 4.470 0.002 0.000 0.227 289 S C 1.653 176.245 174.600 -0.013 0.000 1.026 289 S CA 1.326 59.518 58.200 -0.013 0.000 0.981 289 S CB -0.320 62.855 63.200 -0.041 0.000 0.818 289 S HN 0.278 nan 8.310 nan 0.000 0.472 290 K N 0.646 121.026 120.400 -0.033 0.000 2.057 290 K HA 0.126 4.446 4.320 0.002 0.000 0.206 290 K C 2.035 178.632 176.600 -0.005 0.000 1.050 290 K CA 1.588 57.856 56.287 -0.032 0.000 0.935 290 K CB -0.382 32.081 32.500 -0.062 0.000 0.715 290 K HN 0.428 nan 8.250 nan 0.000 0.439 291 I N 0.654 121.235 120.570 0.018 0.000 2.226 291 I HA -0.272 3.899 4.170 0.002 0.000 0.245 291 I C 2.637 178.808 176.117 0.089 0.000 1.100 291 I CA 1.029 62.376 61.300 0.079 0.000 1.374 291 I CB -0.176 37.931 38.000 0.179 0.000 1.057 291 I HN 0.144 nan 8.210 nan 0.000 0.413 292 R N 1.080 121.625 120.500 0.074 0.000 2.091 292 R HA -0.184 4.157 4.340 0.002 0.000 0.238 292 R C 2.117 178.432 176.300 0.027 0.000 1.136 292 R CA 1.795 57.919 56.100 0.041 0.000 0.959 292 R CB -0.219 30.081 30.300 -0.002 0.000 0.856 292 R HN 0.379 nan 8.270 nan 0.000 0.437 293 A N -0.464 122.365 122.820 0.015 0.000 2.208 293 A HA 0.172 4.493 4.320 0.002 0.000 0.209 293 A C 1.232 178.823 177.584 0.012 0.000 1.161 293 A CA 0.797 52.839 52.037 0.008 0.000 0.782 293 A CB -0.115 18.884 19.000 -0.003 0.000 0.816 293 A HN 0.572 nan 8.150 nan 0.000 0.477 294 G N -0.763 108.049 108.800 0.020 0.000 2.198 294 G HA2 -0.230 3.731 3.960 0.002 0.000 0.260 294 G HA3 -0.230 3.731 3.960 0.002 0.000 0.260 294 G C 0.037 174.943 174.900 0.009 0.000 1.025 294 G CA 0.479 45.591 45.100 0.020 0.000 0.769 294 G HN 0.459 nan 8.290 nan 0.000 0.507 295 L N 0.275 121.499 121.223 0.001 0.000 2.418 295 L HA 0.429 4.770 4.340 0.002 0.000 0.265 295 L C -1.358 175.506 176.870 -0.010 0.000 1.143 295 L CA -2.181 52.655 54.840 -0.007 0.000 0.809 295 L CB 0.553 42.603 42.059 -0.015 0.000 1.124 295 L HN -0.074 nan 8.230 nan 0.000 0.456 296 P HA 0.098 nan 4.420 nan 0.000 0.266 296 P C -0.739 176.549 177.300 -0.020 0.000 1.195 296 P CA 0.072 63.168 63.100 -0.006 0.000 0.768 296 P CB 0.321 32.018 31.700 -0.004 0.000 0.838 297 I N -1.105 119.453 120.570 -0.021 0.000 2.822 297 I HA 0.784 4.955 4.170 0.002 0.000 0.312 297 I C 0.005 176.108 176.117 -0.022 0.000 1.011 297 I CA -0.907 60.355 61.300 -0.062 0.000 1.105 297 I CB 2.219 40.149 38.000 -0.117 0.000 1.291 297 I HN 0.353 nan 8.210 nan 0.000 0.474 298 S N 1.243 116.894 115.700 -0.082 0.000 2.697 298 S HA 0.616 5.087 4.470 0.002 0.000 0.289 298 S C -2.401 172.070 174.600 -0.214 0.000 1.149 298 S CA -1.319 56.845 58.200 -0.060 0.000 0.850 298 S CB 1.566 64.743 63.200 -0.038 0.000 1.151 298 S HN 0.487 nan 8.310 nan 0.000 0.491 299 P HA -0.094 nan 4.420 nan 0.000 0.217 299 P C 1.488 178.616 177.300 -0.286 0.000 1.148 299 P CA 0.944 63.870 63.100 -0.292 0.000 0.834 299 P CB -0.144 31.407 31.700 -0.248 0.000 0.783 300 V N 0.352 120.092 119.914 -0.289 0.000 2.358 300 V HA -0.223 3.898 4.120 0.002 0.000 0.246 300 V C 1.965 177.555 176.094 -0.841 0.000 1.047 300 V CA 2.067 64.104 62.300 -0.439 0.000 1.035 300 V CB -1.153 30.502 31.823 -0.280 0.000 0.658 300 V HN 0.153 nan 8.190 nan 0.000 0.452 301 D N 0.055 120.095 120.400 -0.600 0.000 2.144 301 D HA -0.120 4.520 4.640 0.002 0.000 0.200 301 D C 2.095 178.043 176.300 -0.587 0.000 0.978 301 D CA 0.931 54.573 54.000 -0.597 0.000 0.833 301 D CB -0.109 40.489 40.800 -0.336 0.000 0.961 301 D HN 0.254 nan 8.370 nan 0.000 0.470 302 L N 1.588 122.536 121.223 -0.459 0.000 2.013 302 L HA -0.205 4.136 4.340 0.002 0.000 0.212 302 L C 2.656 179.349 176.870 -0.295 0.000 1.073 302 L CA 1.563 56.189 54.840 -0.357 0.000 0.753 302 L CB -1.233 40.683 42.059 -0.238 0.000 0.890 302 L HN 0.061 nan 8.230 nan 0.000 0.432 303 S N -1.845 113.656 115.700 -0.331 0.000 2.440 303 S HA -0.230 4.241 4.470 0.002 0.000 0.238 303 S C 2.032 176.572 174.600 -0.100 0.000 1.010 303 S CA 1.031 59.127 58.200 -0.174 0.000 0.972 303 S CB -0.971 62.161 63.200 -0.112 0.000 0.774 303 S HN 0.572 nan 8.310 nan 0.000 0.501 304 Y N 1.131 121.291 120.300 -0.235 0.000 2.457 304 Y HA 0.221 4.772 4.550 0.001 0.000 0.292 304 Y C 2.138 177.898 175.900 -0.234 0.000 1.125 304 Y CA 0.217 58.130 58.100 -0.311 0.000 1.254 304 Y CB -0.211 37.995 38.460 -0.424 0.000 1.012 304 Y HN 0.249 nan 8.280 nan 0.000 0.555 305 L N -0.516 120.606 121.223 -0.167 0.000 2.416 305 L HA 0.204 4.545 4.340 0.002 0.000 0.216 305 L C 1.282 178.240 176.870 0.146 0.000 1.098 305 L CA -0.371 54.343 54.840 -0.210 0.000 0.840 305 L CB -0.277 41.243 42.059 -0.898 0.000 0.981 305 L HN 0.006 nan 8.230 nan 0.000 0.462 306 A N 1.148 124.054 122.820 0.142 0.000 2.488 306 A HA 0.331 4.651 4.320 0.002 0.000 0.249 306 A C -2.180 175.454 177.584 0.083 0.000 1.083 306 A CA -1.109 51.052 52.037 0.206 0.000 0.768 306 A CB -0.510 18.577 19.000 0.145 0.000 1.017 306 A HN -0.059 nan 8.150 nan 0.000 0.496 307 P HA -0.013 nan 4.420 nan 0.000 0.264 307 P C 0.232 177.374 177.300 -0.265 0.000 1.179 307 P CA 0.308 63.276 63.100 -0.219 0.000 0.763 307 P CB 0.408 31.690 31.700 -0.697 0.000 0.806 308 K N 0.821 121.148 120.400 -0.121 0.000 2.360 308 K HA 0.210 4.531 4.320 0.002 0.000 0.196 308 K C 0.115 176.717 176.600 0.003 0.000 1.049 308 K CA 0.452 56.698 56.287 -0.068 0.000 1.049 308 K CB 0.193 32.619 32.500 -0.122 0.000 0.881 308 K HN 0.424 nan 8.250 nan 0.000 0.542 309 N N 1.535 120.224 118.700 -0.018 0.000 2.384 309 N HA 0.352 5.092 4.740 0.002 0.000 0.301 309 N C -2.687 172.841 175.510 0.029 0.000 1.133 309 N CA -1.732 51.335 53.050 0.028 0.000 0.853 309 N CB 1.376 39.893 38.487 0.051 0.000 1.241 309 N HN -0.152 nan 8.380 nan 0.000 0.502 310 P HA 0.306 nan 4.420 nan 0.000 0.270 310 P C 0.389 177.747 177.300 0.097 0.000 1.223 310 P CA 0.296 63.463 63.100 0.111 0.000 0.785 310 P CB 0.363 32.117 31.700 0.091 0.000 0.923 311 G N -0.365 108.500 108.800 0.109 0.000 2.384 311 G HA2 -0.059 3.902 3.960 0.002 0.000 0.668 311 G HA3 -0.059 3.902 3.960 0.002 0.000 0.668 311 G C -0.793 174.163 174.900 0.092 0.000 1.280 311 G CA -0.839 44.305 45.100 0.074 0.000 0.992 311 G HN 0.574 nan 8.290 nan 0.000 0.512 312 T N 0.846 115.427 114.554 0.045 0.000 2.902 312 T HA 0.561 4.911 4.350 0.002 0.000 0.301 312 T C 0.850 175.589 174.700 0.065 0.000 1.012 312 T CA 1.785 63.898 62.100 0.023 0.000 1.151 312 T CB 0.499 69.373 68.868 0.010 0.000 0.946 312 T HN 2.073 nan 8.240 nan 0.000 0.542 313 G N 4.427 113.254 108.800 0.045 0.000 2.368 313 G HA2 0.509 4.470 3.960 0.002 0.000 0.293 313 G HA3 0.509 4.470 3.960 0.002 0.000 0.293 313 G C -3.424 171.418 174.900 -0.096 0.000 1.467 313 G CA -1.006 44.075 45.100 -0.031 0.000 0.804 313 G HN 0.443 nan 8.290 nan 0.000 0.535 314 P HA 0.576 nan 4.420 nan 0.000 0.279 314 P C -0.372 176.672 177.300 -0.427 0.000 1.252 314 P CA -0.121 62.732 63.100 -0.412 0.000 0.811 314 P CB 1.880 33.288 31.700 -0.488 0.000 1.035 315 A N 1.320 123.724 122.820 -0.694 0.000 2.354 315 A HA 0.849 5.170 4.320 0.002 0.000 0.321 315 A C -1.295 176.071 177.584 -0.364 0.000 1.125 315 A CA -0.554 51.226 52.037 -0.428 0.000 0.799 315 A CB 0.802 19.442 19.000 -0.600 0.000 1.293 315 A HN 0.409 nan 8.150 nan 0.000 0.452 316 F N -0.644 119.493 119.950 0.312 0.000 2.588 316 F HA 0.742 5.270 4.527 0.002 0.000 0.310 316 F C 0.491 176.283 175.800 -0.014 0.000 1.082 316 F CA -0.228 57.934 58.000 0.269 0.000 0.929 316 F CB 2.869 41.917 39.000 0.080 0.000 1.254 316 F HN 0.660 nan 8.300 nan 0.000 0.455 317 T N 1.922 116.409 114.554 -0.112 0.000 2.754 317 T HA 0.716 5.067 4.350 0.002 0.000 0.296 317 T C -1.615 172.915 174.700 -0.283 0.000 1.205 317 T CA -0.522 61.314 62.100 -0.440 0.000 1.009 317 T CB 1.282 69.487 68.868 -1.105 0.000 1.368 317 T HN 0.414 nan 8.240 nan 0.000 0.509 318 I N 2.359 122.765 120.570 -0.273 0.000 2.389 318 I HA 0.537 4.708 4.170 0.002 0.000 0.288 318 I C -0.762 175.291 176.117 -0.107 0.000 0.999 318 I CA -0.632 60.590 61.300 -0.130 0.000 1.129 318 I CB 1.566 39.538 38.000 -0.046 0.000 1.288 318 I HN 0.432 nan 8.210 nan 0.000 0.444 319 I N 5.827 126.352 120.570 -0.074 0.000 2.436 319 I HA 0.300 4.471 4.170 0.002 0.000 0.289 319 I C -0.191 175.938 176.117 0.019 0.000 1.010 319 I CA -0.744 60.536 61.300 -0.034 0.000 1.098 319 I CB 1.598 39.550 38.000 -0.079 0.000 1.266 319 I HN 0.535 nan 8.210 nan 0.000 0.434 320 N N 5.146 123.866 118.700 0.035 0.000 2.700 320 N HA -0.224 4.517 4.740 0.002 0.000 0.265 320 N C 0.913 176.443 175.510 0.033 0.000 0.975 320 N CA 1.492 54.560 53.050 0.031 0.000 0.800 320 N CB -0.670 37.832 38.487 0.025 0.000 0.908 320 N HN 1.119 nan 8.380 nan 0.000 0.551 321 G N -2.236 106.593 108.800 0.048 0.000 2.253 321 G HA2 -0.317 3.644 3.960 0.002 0.000 0.251 321 G HA3 -0.317 3.644 3.960 0.002 0.000 0.251 321 G C 0.238 175.168 174.900 0.049 0.000 0.998 321 G CA 0.968 46.096 45.100 0.046 0.000 0.621 321 G HN 1.137 nan 8.290 nan 0.000 0.524 322 T N 0.052 114.636 114.554 0.049 0.000 2.859 322 T HA 0.648 4.998 4.350 0.002 0.000 0.281 322 T C 0.503 175.240 174.700 0.062 0.000 1.005 322 T CA -0.645 61.491 62.100 0.060 0.000 1.025 322 T CB 1.496 70.408 68.868 0.074 0.000 0.977 322 T HN 0.657 nan 8.240 nan 0.000 0.458 323 L N 3.986 125.263 121.223 0.090 0.000 2.490 323 L HA 0.312 4.653 4.340 0.002 0.000 0.274 323 L C 0.144 177.139 176.870 0.209 0.000 1.201 323 L CA 0.273 55.192 54.840 0.133 0.000 0.869 323 L CB 0.248 42.413 42.059 0.177 0.000 1.123 323 L HN 0.743 nan 8.230 nan 0.000 0.484 324 K N 4.670 125.206 120.400 0.227 0.000 2.444 324 K HA 0.520 4.841 4.320 0.002 0.000 0.252 324 K C -1.221 175.758 176.600 0.632 0.000 0.993 324 K CA -0.574 55.937 56.287 0.373 0.000 0.847 324 K CB 2.616 35.232 32.500 0.194 0.000 1.340 324 K HN 0.500 nan 8.250 nan 0.000 0.446 325 Y N -0.662 119.966 120.300 0.547 0.000 2.638 325 Y HA 0.763 5.313 4.550 0.001 0.000 0.335 325 Y C -1.509 174.630 175.900 0.398 0.000 1.155 325 Y CA -1.784 56.549 58.100 0.388 0.000 1.046 325 Y CB 1.169 39.639 38.460 0.018 0.000 1.303 325 Y HN 0.581 nan 8.280 nan 0.000 0.460 326 F N -0.466 119.163 119.950 -0.536 0.000 2.711 326 F HA 0.759 5.286 4.527 0.001 0.000 0.313 326 F C -1.578 173.945 175.800 -0.461 0.000 1.141 326 F CA -1.325 56.220 58.000 -0.759 0.000 0.941 326 F CB 1.677 40.262 39.000 -0.691 0.000 1.349 326 F HN 0.517 nan 8.300 nan 0.000 0.464 327 E N 1.354 121.286 120.200 -0.447 0.000 2.174 327 E HA 0.546 4.896 4.350 0.002 0.000 0.282 327 E C -0.634 175.701 176.600 -0.441 0.000 0.992 327 E CA -0.009 56.166 56.400 -0.375 0.000 0.803 327 E CB 1.480 31.093 29.700 -0.145 0.000 1.090 327 E HN 0.886 nan 8.360 nan 0.000 0.396 328 T N 2.869 117.089 114.554 -0.557 0.000 2.604 328 T HA 0.583 4.934 4.350 0.002 0.000 0.267 328 T C -1.325 173.144 174.700 -0.385 0.000 0.923 328 T CA -0.793 61.034 62.100 -0.454 0.000 1.077 328 T CB 0.776 69.220 68.868 -0.706 0.000 1.392 328 T HN 0.414 nan 8.240 nan 0.000 0.531 329 R N 0.836 120.991 120.500 -0.575 0.000 2.514 329 R HA 0.478 4.819 4.340 0.002 0.000 0.296 329 R C -1.794 174.167 176.300 -0.564 0.000 1.012 329 R CA -0.547 55.219 56.100 -0.557 0.000 0.897 329 R CB 0.851 30.645 30.300 -0.843 0.000 1.184 329 R HN 0.619 nan 8.270 nan 0.000 0.440 330 Y N 4.753 124.923 120.300 -0.215 0.000 2.299 330 Y HA 0.358 4.909 4.550 0.002 0.000 0.326 330 Y C 0.671 176.561 175.900 -0.018 0.000 1.164 330 Y CA -0.335 57.713 58.100 -0.086 0.000 1.234 330 Y CB 1.154 39.588 38.460 -0.043 0.000 1.219 330 Y HN 0.444 nan 8.280 nan 0.000 0.497 331 I N 0.210 120.894 120.570 0.191 0.000 2.689 331 I HA 0.632 4.803 4.170 0.002 0.000 0.299 331 I C -0.625 175.611 176.117 0.199 0.000 1.059 331 I CA -1.401 60.003 61.300 0.173 0.000 1.055 331 I CB 1.936 40.036 38.000 0.166 0.000 1.243 331 I HN 0.389 nan 8.210 nan 0.000 0.425 332 R N 3.368 123.954 120.500 0.144 0.000 2.491 332 R HA 0.566 4.906 4.340 0.002 0.000 0.283 332 R C -1.049 175.321 176.300 0.117 0.000 1.072 332 R CA -0.352 55.822 56.100 0.123 0.000 1.048 332 R CB 1.336 31.678 30.300 0.071 0.000 0.983 332 R HN 0.547 nan 8.270 nan 0.000 0.450 333 V N 3.108 123.091 119.914 0.116 0.000 2.808 333 V HA 0.145 4.266 4.120 0.002 0.000 0.308 333 V C -0.900 175.221 176.094 0.045 0.000 1.099 333 V CA -1.004 61.347 62.300 0.085 0.000 0.920 333 V CB 2.536 34.425 31.823 0.110 0.000 1.014 333 V HN 0.672 nan 8.190 nan 0.000 0.425 334 D N 4.630 125.042 120.400 0.021 0.000 2.233 334 D HA 0.594 5.235 4.640 0.002 0.000 0.240 334 D C -0.137 176.150 176.300 -0.022 0.000 1.074 334 D CA 0.038 54.042 54.000 0.006 0.000 0.838 334 D CB 2.118 42.920 40.800 0.003 0.000 1.124 334 D HN 0.612 nan 8.370 nan 0.000 0.475 335 I N -2.218 118.327 120.570 -0.041 0.000 2.910 335 I HA 0.697 4.868 4.170 0.002 0.000 0.310 335 I C 0.823 176.956 176.117 0.027 0.000 1.043 335 I CA -1.060 60.187 61.300 -0.089 0.000 1.053 335 I CB 2.078 39.872 38.000 -0.344 0.000 1.242 335 I HN 0.226 nan 8.210 nan 0.000 0.452 336 A N 2.865 125.700 122.820 0.025 0.000 2.021 336 A HA 0.705 5.026 4.320 0.002 0.000 0.216 336 A C 1.064 178.775 177.584 0.212 0.000 1.163 336 A CA 1.065 53.154 52.037 0.086 0.000 0.676 336 A CB -0.364 18.668 19.000 0.052 0.000 0.818 336 A HN 1.222 nan 8.150 nan 0.000 0.453 337 A N -2.315 120.606 122.820 0.168 0.000 2.566 337 A HA 0.595 4.916 4.320 0.002 0.000 0.290 337 A C -2.694 174.780 177.584 -0.184 0.000 1.071 337 A CA -0.611 51.504 52.037 0.130 0.000 0.658 337 A CB -0.248 18.824 19.000 0.121 0.000 1.285 337 A HN -0.106 nan 8.150 nan 0.000 0.427 338 P HA 0.150 nan 4.420 nan 0.000 0.226 338 P C -0.228 177.108 177.300 0.060 0.000 1.153 338 P CA 1.035 63.979 63.100 -0.259 0.000 0.777 338 P CB 0.048 31.577 31.700 -0.286 0.000 0.794 339 I N -0.509 120.106 120.570 0.076 0.000 2.478 339 I HA 0.244 4.415 4.170 0.002 0.000 0.287 339 I C -0.372 175.847 176.117 0.170 0.000 1.042 339 I CA -0.829 60.568 61.300 0.163 0.000 1.067 339 I CB 2.114 40.167 38.000 0.089 0.000 1.233 339 I HN -0.292 nan 8.210 nan 0.000 0.431 340 L N 4.194 125.579 121.223 0.269 0.000 2.334 340 L HA 0.463 4.804 4.340 0.002 0.000 0.270 340 L C 1.240 178.271 176.870 0.268 0.000 1.018 340 L CA -0.468 54.516 54.840 0.240 0.000 0.811 340 L CB 1.989 44.202 42.059 0.256 0.000 1.271 340 L HN 0.689 nan 8.230 nan 0.000 0.443 341 S N 0.259 116.076 115.700 0.196 0.000 2.446 341 S HA 0.121 4.592 4.470 0.002 0.000 0.225 341 S C 0.751 175.521 174.600 0.284 0.000 1.016 341 S CA 0.106 58.427 58.200 0.200 0.000 0.943 341 S CB 0.063 63.331 63.200 0.114 0.000 0.786 341 S HN 0.618 nan 8.310 nan 0.000 0.508 342 R N -0.101 120.503 120.500 0.173 0.000 2.686 342 R HA 0.468 4.808 4.340 0.002 0.000 0.283 342 R C -1.216 174.953 176.300 -0.217 0.000 0.978 342 R CA -0.790 55.317 56.100 0.013 0.000 0.897 342 R CB 1.183 31.497 30.300 0.024 0.000 1.192 342 R HN 0.128 nan 8.270 nan 0.000 0.457 343 M N 3.344 122.578 119.600 -0.611 0.000 3.442 343 M HA 0.187 4.668 4.480 0.002 0.000 0.232 343 M C -1.457 174.765 176.300 -0.130 0.000 1.508 343 M CA -0.008 55.002 55.300 -0.482 0.000 1.647 343 M CB -0.246 31.987 32.600 -0.612 0.000 1.126 343 M HN 0.311 nan 8.290 nan 0.000 0.557 344 V N 1.912 121.791 119.914 -0.059 0.000 2.925 344 V HA 0.991 5.112 4.120 0.002 0.000 0.311 344 V C -0.064 176.013 176.094 -0.028 0.000 1.104 344 V CA -0.231 62.051 62.300 -0.030 0.000 0.954 344 V CB 2.324 34.137 31.823 -0.017 0.000 1.022 344 V HN 0.688 nan 8.190 nan 0.000 0.427 345 G N 3.800 112.583 108.800 -0.029 0.000 2.684 345 G HA2 0.649 4.610 3.960 0.002 0.000 0.290 345 G HA3 0.649 4.610 3.960 0.002 0.000 0.290 345 G C -1.614 173.284 174.900 -0.004 0.000 1.425 345 G CA -0.853 44.228 45.100 -0.033 0.000 0.822 345 G HN 0.592 nan 8.290 nan 0.000 0.482 346 M N 0.747 120.348 119.600 0.001 0.000 2.363 346 M HA 0.426 4.907 4.480 0.002 0.000 0.343 346 M C 0.066 176.382 176.300 0.027 0.000 1.165 346 M CA -0.600 54.708 55.300 0.014 0.000 1.046 346 M CB 2.062 34.668 32.600 0.010 0.000 1.648 346 M HN 0.283 nan 8.290 nan 0.000 0.452 347 I N 1.713 122.304 120.570 0.035 0.000 2.662 347 I HA -0.058 4.113 4.170 0.002 0.000 0.285 347 I C 0.779 176.918 176.117 0.038 0.000 1.161 347 I CA 0.228 61.556 61.300 0.047 0.000 1.415 347 I CB 0.537 38.566 38.000 0.049 0.000 1.385 347 I HN 0.666 nan 8.210 nan 0.000 0.552 348 S N 5.047 120.773 115.700 0.042 0.000 2.626 348 S HA 0.125 4.596 4.470 0.002 0.000 0.303 348 S C 1.126 175.738 174.600 0.020 0.000 1.256 348 S CA 0.926 59.143 58.200 0.028 0.000 1.069 348 S CB -0.029 63.188 63.200 0.029 0.000 0.807 348 S HN 1.085 nan 8.310 nan 0.000 0.500 349 G N 2.947 111.754 108.800 0.013 0.000 2.159 349 G HA2 -0.233 3.728 3.960 0.002 0.000 0.256 349 G HA3 -0.233 3.728 3.960 0.002 0.000 0.256 349 G C 0.189 175.098 174.900 0.015 0.000 0.977 349 G CA 0.618 45.725 45.100 0.012 0.000 0.652 349 G HN 1.348 nan 8.290 nan 0.000 0.531 350 T N -3.695 110.868 114.554 0.016 0.000 2.907 350 T HA 0.676 5.027 4.350 0.002 0.000 0.290 350 T C 0.920 175.628 174.700 0.013 0.000 1.066 350 T CA 0.734 62.843 62.100 0.016 0.000 1.012 350 T CB 1.714 70.594 68.868 0.020 0.000 1.184 350 T HN 1.016 nan 8.240 nan 0.000 0.522 351 T N -1.666 112.895 114.554 0.012 0.000 3.244 351 T HA 0.253 4.604 4.350 0.002 0.000 0.254 351 T C 0.296 175.003 174.700 0.012 0.000 1.024 351 T CA -0.374 61.732 62.100 0.010 0.000 0.920 351 T CB -0.774 68.099 68.868 0.008 0.000 1.042 351 T HN 0.611 nan 8.240 nan 0.000 0.572 352 T N 3.026 117.589 114.554 0.015 0.000 2.723 352 T HA 0.240 4.591 4.350 0.002 0.000 0.297 352 T C -0.101 174.609 174.700 0.017 0.000 0.925 352 T CA -0.297 61.812 62.100 0.016 0.000 1.030 352 T CB 0.839 69.719 68.868 0.019 0.000 0.905 352 T HN 0.473 nan 8.240 nan 0.000 0.502 353 E N 2.724 122.932 120.200 0.014 0.000 2.338 353 E HA 0.319 4.670 4.350 0.002 0.000 0.272 353 E C 0.190 176.800 176.600 0.017 0.000 1.029 353 E CA -0.620 55.788 56.400 0.013 0.000 0.872 353 E CB 0.693 30.399 29.700 0.010 0.000 1.015 353 E HN 0.486 nan 8.360 nan 0.000 0.417 354 R N 3.284 123.795 120.500 0.019 0.000 2.561 354 R HA 0.192 4.533 4.340 0.002 0.000 0.297 354 R C -0.890 175.422 176.300 0.020 0.000 0.969 354 R CA -0.652 55.463 56.100 0.026 0.000 0.879 354 R CB 1.350 31.678 30.300 0.046 0.000 1.178 354 R HN 0.446 nan 8.270 nan 0.000 0.445 355 E N 4.835 125.047 120.200 0.020 0.000 2.292 355 E HA -0.003 4.348 4.350 0.002 0.000 0.265 355 E C 0.341 176.975 176.600 0.057 0.000 1.093 355 E CA -0.041 56.373 56.400 0.022 0.000 0.922 355 E CB 0.655 30.364 29.700 0.016 0.000 1.001 355 E HN 0.695 nan 8.360 nan 0.000 0.444 356 L N 5.030 126.289 121.223 0.060 0.000 2.109 356 L HA 0.066 4.407 4.340 0.002 0.000 0.207 356 L C 0.875 178.000 176.870 0.424 0.000 1.086 356 L CA 0.607 55.518 54.840 0.120 0.000 0.760 356 L CB 0.067 41.976 42.059 -0.250 0.000 0.910 356 L HN 0.584 nan 8.230 nan 0.000 0.437 357 W N -1.199 120.144 121.300 0.072 0.000 3.571 357 W HA 0.128 4.789 4.660 0.002 0.000 0.294 357 W C -1.220 175.284 176.519 -0.026 0.000 1.257 357 W CA -0.449 56.919 57.345 0.039 0.000 1.206 357 W CB 1.822 31.311 29.460 0.048 0.000 1.325 357 W HN -0.244 nan 8.180 nan 0.000 0.546 358 D N 1.859 121.783 120.400 -0.794 0.000 2.539 358 D HA 0.065 4.706 4.640 0.002 0.000 0.232 358 D C -0.835 175.117 176.300 -0.581 0.000 1.256 358 D CA 0.338 54.088 54.000 -0.417 0.000 0.810 358 D CB 0.427 41.066 40.800 -0.267 0.000 1.090 358 D HN 0.254 nan 8.370 nan 0.000 0.519 359 D N 0.311 120.045 120.400 -1.109 0.000 2.432 359 D HA 0.194 4.835 4.640 0.002 0.000 0.265 359 D C -1.183 175.063 176.300 -0.090 0.000 1.160 359 D CA -0.389 53.333 54.000 -0.463 0.000 0.911 359 D CB 0.029 40.542 40.800 -0.479 0.000 1.052 359 D HN -0.048 nan 8.370 nan 0.000 0.508 360 W N 2.845 124.323 121.300 0.296 0.000 2.496 360 W HA 0.730 5.391 4.660 0.002 0.000 0.327 360 W C 0.144 176.767 176.519 0.174 0.000 1.086 360 W CA -1.111 56.400 57.345 0.277 0.000 1.222 360 W CB 1.727 31.320 29.460 0.222 0.000 1.304 360 W HN 0.331 nan 8.180 nan 0.000 0.547 361 A N 3.865 126.908 122.820 0.372 0.000 2.355 361 A HA 0.790 5.111 4.320 0.002 0.000 0.324 361 A C -2.646 175.064 177.584 0.209 0.000 1.117 361 A CA -2.033 50.131 52.037 0.212 0.000 0.785 361 A CB 0.800 19.858 19.000 0.096 0.000 1.254 361 A HN 0.374 nan 8.150 nan 0.000 0.453 362 P HA 0.162 nan 4.420 nan 0.000 0.265 362 P C -1.330 176.073 177.300 0.171 0.000 1.193 362 P CA 0.868 64.043 63.100 0.124 0.000 0.765 362 P CB 0.004 31.746 31.700 0.070 0.000 0.823 363 Y N 3.109 123.415 120.300 0.011 0.000 2.317 363 Y HA 0.147 4.698 4.550 0.001 0.000 0.329 363 Y C 0.704 176.593 175.900 -0.019 0.000 1.101 363 Y CA -0.304 57.792 58.100 -0.007 0.000 1.228 363 Y CB 0.608 39.065 38.460 -0.006 0.000 1.123 363 Y HN 0.621 nan 8.280 nan 0.000 0.457 364 E N 1.151 121.079 120.200 -0.454 0.000 3.374 364 E HA -0.350 4.001 4.350 0.002 0.000 0.375 364 E C -0.009 176.506 176.600 -0.141 0.000 1.535 364 E CA 1.742 57.945 56.400 -0.329 0.000 1.664 364 E CB -0.704 28.737 29.700 -0.432 0.000 1.707 364 E HN 0.790 nan 8.360 nan 0.000 0.469 365 D N 1.892 122.232 120.400 -0.100 0.000 2.319 365 D HA 0.226 4.867 4.640 0.002 0.000 0.230 365 D C 0.563 176.842 176.300 -0.035 0.000 1.094 365 D CA 0.274 54.240 54.000 -0.057 0.000 0.856 365 D CB 0.382 41.151 40.800 -0.052 0.000 0.915 365 D HN 0.090 nan 8.370 nan 0.000 0.517 366 V N -0.852 119.057 119.914 -0.008 0.000 3.109 366 V HA 0.420 4.540 4.120 0.002 0.000 0.311 366 V C -1.074 175.051 176.094 0.053 0.000 1.389 366 V CA -0.944 61.358 62.300 0.003 0.000 1.034 366 V CB 2.423 34.254 31.823 0.013 0.000 1.105 366 V HN -0.048 nan 8.190 nan 0.000 0.477 367 E N 0.255 120.476 120.200 0.034 0.000 2.343 367 E HA 0.656 5.007 4.350 0.002 0.000 0.270 367 E C -1.432 175.278 176.600 0.183 0.000 0.895 367 E CA -0.537 55.939 56.400 0.125 0.000 0.767 367 E CB 3.180 32.934 29.700 0.090 0.000 1.248 367 E HN 0.513 nan 8.360 nan 0.000 0.440 368 I N 0.719 121.474 120.570 0.308 0.000 2.608 368 I HA 0.653 4.824 4.170 0.002 0.000 0.295 368 I C -0.270 176.062 176.117 0.359 0.000 1.049 368 I CA -0.275 61.154 61.300 0.214 0.000 1.063 368 I CB 1.581 39.505 38.000 -0.128 0.000 1.248 368 I HN 0.651 nan 8.210 nan 0.000 0.424 369 G N 5.439 114.372 108.800 0.221 0.000 3.257 369 G HA2 0.603 4.564 3.960 0.002 0.000 0.205 369 G HA3 0.603 4.564 3.960 0.002 0.000 0.205 369 G C -2.978 171.721 174.900 -0.336 0.000 1.234 369 G CA -0.952 44.018 45.100 -0.215 0.000 0.918 369 G HN 0.363 nan 8.290 nan 0.000 0.602 370 P HA 0.159 nan 4.420 nan 0.000 0.275 370 P C -0.623 176.565 177.300 -0.187 0.000 1.227 370 P CA -0.040 62.841 63.100 -0.364 0.000 0.781 370 P CB 0.758 31.995 31.700 -0.771 0.000 0.906 371 N N 1.620 120.302 118.700 -0.029 0.000 2.708 371 N HA -0.224 4.517 4.740 0.002 0.000 0.251 371 N C 0.992 176.473 175.510 -0.049 0.000 1.123 371 N CA 1.829 54.895 53.050 0.027 0.000 0.739 371 N CB -1.985 36.554 38.487 0.086 0.000 1.113 371 N HN 0.918 nan 8.380 nan 0.000 0.561 372 G N -2.663 106.067 108.800 -0.117 0.000 2.176 372 G HA2 -0.289 3.672 3.960 0.002 0.000 0.232 372 G HA3 -0.289 3.672 3.960 0.002 0.000 0.232 372 G C 0.020 174.847 174.900 -0.122 0.000 0.986 372 G CA 0.076 45.079 45.100 -0.161 0.000 0.643 372 G HN 0.464 nan 8.290 nan 0.000 0.522 373 V N 1.596 121.459 119.914 -0.085 0.000 2.655 373 V HA 0.460 4.581 4.120 0.002 0.000 0.300 373 V C 1.000 177.106 176.094 0.020 0.000 1.044 373 V CA 0.268 62.502 62.300 -0.111 0.000 1.095 373 V CB 1.316 33.048 31.823 -0.152 0.000 0.952 373 V HN 0.346 nan 8.190 nan 0.000 0.485 374 L N 5.249 126.443 121.223 -0.049 0.000 2.334 374 L HA 0.632 4.973 4.340 0.002 0.000 0.276 374 L C 0.158 176.883 176.870 -0.242 0.000 1.014 374 L CA -0.583 54.221 54.840 -0.061 0.000 0.815 374 L CB 1.626 43.637 42.059 -0.080 0.000 1.268 374 L HN 0.583 nan 8.230 nan 0.000 0.428 375 R N 1.700 121.918 120.500 -0.470 0.000 2.265 375 R HA 0.564 4.905 4.340 0.002 0.000 0.328 375 R C -0.730 175.228 176.300 -0.570 0.000 0.969 375 R CA -0.174 55.387 56.100 -0.899 0.000 0.832 375 R CB 1.308 30.688 30.300 -1.534 0.000 1.139 375 R HN 0.821 nan 8.270 nan 0.000 0.457 376 T N -0.253 113.977 114.554 -0.541 0.000 2.887 376 T HA 0.180 4.531 4.350 0.002 0.000 0.292 376 T C 1.046 175.560 174.700 -0.310 0.000 1.087 376 T CA -0.294 61.614 62.100 -0.319 0.000 1.009 376 T CB 1.577 70.327 68.868 -0.197 0.000 1.203 376 T HN 0.503 nan 8.240 nan 0.000 0.518 377 S N 0.439 116.022 115.700 -0.196 0.000 2.447 377 S HA -0.035 4.436 4.470 0.002 0.000 0.233 377 S C 1.705 176.231 174.600 -0.122 0.000 1.006 377 S CA 0.920 59.030 58.200 -0.150 0.000 0.957 377 S CB -0.784 62.358 63.200 -0.098 0.000 0.773 377 S HN 0.640 nan 8.310 nan 0.000 0.507 378 S N 0.972 116.602 115.700 -0.117 0.000 2.558 378 S HA 0.547 5.018 4.470 0.002 0.000 0.217 378 S C 0.978 175.529 174.600 -0.082 0.000 0.975 378 S CA 0.210 58.363 58.200 -0.077 0.000 0.912 378 S CB -0.060 63.106 63.200 -0.055 0.000 0.776 378 S HN 1.105 nan 8.310 nan 0.000 0.526 379 G N 0.376 109.076 108.800 -0.168 0.000 2.343 379 G HA2 0.045 4.006 3.960 0.002 0.000 0.465 379 G HA3 0.045 4.006 3.960 0.002 0.000 0.465 379 G C -1.686 173.035 174.900 -0.300 0.000 1.282 379 G CA -1.197 43.803 45.100 -0.166 0.000 0.996 379 G HN 0.139 nan 8.290 nan 0.000 0.521 380 Y N 1.371 121.645 120.300 -0.043 0.000 2.350 380 Y HA 0.555 5.106 4.550 0.001 0.000 0.340 380 Y C 0.952 176.850 175.900 -0.003 0.000 1.006 380 Y CA -0.074 57.980 58.100 -0.076 0.000 1.166 380 Y CB 1.380 39.835 38.460 -0.008 0.000 1.168 380 Y HN 0.298 nan 8.280 nan 0.000 0.502 381 K N 4.397 124.800 120.400 0.004 0.000 2.307 381 K HA 0.435 4.756 4.320 0.002 0.000 0.263 381 K C -1.489 175.078 176.600 -0.055 0.000 0.973 381 K CA -0.630 55.683 56.287 0.043 0.000 0.846 381 K CB 1.308 33.806 32.500 -0.002 0.000 1.100 381 K HN 0.367 nan 8.250 nan 0.000 0.438 382 F N 3.351 123.321 119.950 0.034 0.000 2.410 382 F HA 0.277 4.805 4.527 0.001 0.000 0.349 382 F C -1.812 173.994 175.800 0.010 0.000 1.117 382 F CA -2.450 55.573 58.000 0.039 0.000 1.104 382 F CB 0.781 39.789 39.000 0.014 0.000 1.122 382 F HN 0.306 nan 8.300 nan 0.000 0.483 383 P HA -0.022 nan 4.420 nan 0.000 0.261 383 P C 0.936 178.309 177.300 0.121 0.000 1.173 383 P CA 0.395 63.545 63.100 0.084 0.000 0.760 383 P CB 0.548 32.274 31.700 0.043 0.000 0.783 384 L N 2.051 123.332 121.223 0.096 0.000 2.275 384 L HA -0.180 4.161 4.340 0.002 0.000 0.215 384 L C 2.021 178.976 176.870 0.141 0.000 1.119 384 L CA 1.315 56.208 54.840 0.088 0.000 0.790 384 L CB -0.586 41.516 42.059 0.073 0.000 0.919 384 L HN 0.467 nan 8.230 nan 0.000 0.443 385 Y N 0.400 120.756 120.300 0.093 0.000 2.242 385 Y HA -0.304 4.247 4.550 0.001 0.000 0.291 385 Y C 2.742 178.740 175.900 0.163 0.000 1.137 385 Y CA 1.682 59.879 58.100 0.162 0.000 1.181 385 Y CB 0.073 38.680 38.460 0.245 0.000 0.989 385 Y HN 0.083 nan 8.280 nan 0.000 0.527 386 M N -0.710 119.009 119.600 0.200 0.000 2.132 386 M HA -0.192 4.289 4.480 0.002 0.000 0.263 386 M C 1.665 178.026 176.300 0.102 0.000 1.065 386 M CA 1.636 57.026 55.300 0.151 0.000 1.122 386 M CB -0.194 32.531 32.600 0.207 0.000 1.365 386 M HN 0.252 nan 8.290 nan 0.000 0.411 387 I N 0.625 121.236 120.570 0.067 0.000 2.142 387 I HA -0.170 4.000 4.170 0.002 0.000 0.240 387 I C 2.673 178.821 176.117 0.052 0.000 1.078 387 I CA 1.869 63.168 61.300 -0.002 0.000 1.343 387 I CB -2.169 35.737 38.000 -0.158 0.000 1.046 387 I HN 0.426 nan 8.210 nan 0.000 0.405 388 G N -0.629 108.181 108.800 0.016 0.000 2.408 388 G HA2 -0.256 3.705 3.960 0.002 0.000 0.217 388 G HA3 -0.256 3.705 3.960 0.002 0.000 0.217 388 G C 1.689 176.564 174.900 -0.042 0.000 1.150 388 G CA 0.470 45.571 45.100 0.001 0.000 0.776 388 G HN 0.414 nan 8.290 nan 0.000 0.542 389 H N 1.185 120.119 119.070 -0.228 0.000 2.423 389 H HA -0.038 4.519 4.556 0.002 0.000 0.297 389 H C 2.693 177.978 175.328 -0.071 0.000 1.075 389 H CA 1.467 57.378 56.048 -0.229 0.000 1.342 389 H CB -0.317 29.231 29.762 -0.357 0.000 1.395 389 H HN 0.315 nan 8.280 nan 0.000 0.530 390 G N 0.249 109.133 108.800 0.140 0.000 2.408 390 G HA2 -0.186 3.775 3.960 0.002 0.000 0.217 390 G HA3 -0.186 3.775 3.960 0.002 0.000 0.217 390 G C 1.900 176.853 174.900 0.088 0.000 1.150 390 G CA 0.490 45.666 45.100 0.127 0.000 0.776 390 G HN 0.316 nan 8.290 nan 0.000 0.542 391 M N -0.307 119.350 119.600 0.095 0.000 2.132 391 M HA 0.049 4.530 4.480 0.002 0.000 0.263 391 M C 2.435 178.741 176.300 0.010 0.000 1.065 391 M CA 0.940 56.285 55.300 0.075 0.000 1.122 391 M CB -0.360 32.304 32.600 0.107 0.000 1.365 391 M HN 0.278 nan 8.290 nan 0.000 0.411 392 L N 0.765 121.966 121.223 -0.036 0.000 2.083 392 L HA -0.177 4.164 4.340 0.002 0.000 0.209 392 L C 1.628 178.457 176.870 -0.069 0.000 1.083 392 L CA 2.022 56.812 54.840 -0.084 0.000 0.752 392 L CB -0.687 41.263 42.059 -0.180 0.000 0.899 392 L HN 0.164 nan 8.230 nan 0.000 0.433 393 D N -1.306 119.062 120.400 -0.053 0.000 2.183 393 D HA -0.129 4.512 4.640 0.002 0.000 0.203 393 D C 2.353 178.674 176.300 0.035 0.000 0.969 393 D CA 1.286 55.277 54.000 -0.014 0.000 0.842 393 D CB 0.060 40.876 40.800 0.026 0.000 0.957 393 D HN 0.450 nan 8.370 nan 0.000 0.484 394 S N 0.481 116.200 115.700 0.032 0.000 2.355 394 S HA -0.145 4.325 4.470 0.002 0.000 0.222 394 S C 1.478 176.116 174.600 0.063 0.000 1.031 394 S CA 1.200 59.428 58.200 0.048 0.000 0.993 394 S CB -0.100 63.113 63.200 0.022 0.000 0.859 394 S HN -0.012 nan 8.310 nan 0.000 0.453 395 D N 1.540 121.955 120.400 0.024 0.000 2.104 395 D HA -0.087 4.554 4.640 0.002 0.000 0.194 395 D C 2.003 178.312 176.300 0.014 0.000 0.994 395 D CA 1.186 55.192 54.000 0.010 0.000 0.830 395 D CB -0.562 40.232 40.800 -0.011 0.000 0.959 395 D HN 0.400 nan 8.370 nan 0.000 0.452 396 L N -0.115 121.117 121.223 0.015 0.000 2.012 396 L HA -0.226 4.115 4.340 0.002 0.000 0.210 396 L C 2.501 179.395 176.870 0.039 0.000 1.073 396 L CA 1.430 56.276 54.840 0.011 0.000 0.748 396 L CB -0.560 41.499 42.059 0.001 0.000 0.891 396 L HN 0.159 nan 8.230 nan 0.000 0.431 397 H N 0.245 119.308 119.070 -0.012 0.000 2.290 397 H HA -0.175 4.382 4.556 0.001 0.000 0.298 397 H C 2.184 177.509 175.328 -0.005 0.000 1.087 397 H CA 1.887 57.934 56.048 -0.001 0.000 1.291 397 H CB -0.121 29.645 29.762 0.007 0.000 1.369 397 H HN 0.135 nan 8.280 nan 0.000 0.492 398 L N -0.483 120.748 121.223 0.013 0.000 2.131 398 L HA -0.124 4.217 4.340 0.002 0.000 0.210 398 L C 2.437 179.255 176.870 -0.087 0.000 1.092 398 L CA 1.283 56.088 54.840 -0.059 0.000 0.759 398 L CB -0.274 41.802 42.059 0.029 0.000 0.903 398 L HN 0.265 nan 8.230 nan 0.000 0.435 399 S N -0.863 114.803 115.700 -0.057 0.000 2.527 399 S HA -0.047 4.424 4.470 0.002 0.000 0.222 399 S C 1.619 176.181 174.600 -0.063 0.000 0.985 399 S CA 0.916 59.085 58.200 -0.051 0.000 0.921 399 S CB -0.021 63.158 63.200 -0.036 0.000 0.772 399 S HN 0.537 nan 8.310 nan 0.000 0.529 400 S N 0.474 116.122 115.700 -0.086 0.000 2.573 400 S HA 0.358 4.829 4.470 0.002 0.000 0.244 400 S C -0.056 174.485 174.600 -0.100 0.000 0.984 400 S CA -0.570 57.584 58.200 -0.076 0.000 1.001 400 S CB -0.060 63.108 63.200 -0.053 0.000 0.788 400 S HN -0.041 nan 8.310 nan 0.000 0.456 401 K N 2.745 123.077 120.400 -0.114 0.000 2.451 401 K HA 0.515 4.836 4.320 0.002 0.000 0.280 401 K C 0.154 176.708 176.600 -0.077 0.000 1.020 401 K CA 0.338 56.562 56.287 -0.106 0.000 1.008 401 K CB 0.394 32.839 32.500 -0.092 0.000 0.917 401 K HN 0.508 nan 8.250 nan 0.000 0.478 402 A N 3.144 125.916 122.820 -0.081 0.000 2.306 402 A HA 0.380 4.701 4.320 0.002 0.000 0.330 402 A C -0.813 176.702 177.584 -0.115 0.000 1.146 402 A CA -0.769 51.214 52.037 -0.091 0.000 0.827 402 A CB 0.589 19.531 19.000 -0.098 0.000 1.178 402 A HN 0.765 nan 8.150 nan 0.000 0.490 403 Q N 1.068 120.778 119.800 -0.151 0.000 2.295 403 Q HA 0.476 4.817 4.340 0.002 0.000 0.259 403 Q C -1.256 174.568 176.000 -0.293 0.000 0.976 403 Q CA -0.409 55.288 55.803 -0.176 0.000 0.923 403 Q CB 0.815 29.462 28.738 -0.151 0.000 1.185 403 Q HN 0.327 nan 8.270 nan 0.000 0.410 404 V N 5.327 125.133 119.914 -0.180 0.000 2.408 404 V HA 0.138 4.259 4.120 0.002 0.000 0.267 404 V C -0.142 175.932 176.094 -0.033 0.000 1.047 404 V CA -0.514 61.696 62.300 -0.150 0.000 0.937 404 V CB -0.612 31.187 31.823 -0.039 0.000 0.999 404 V HN 0.664 nan 8.190 nan 0.000 0.472 405 F N 3.542 123.486 119.950 -0.010 0.000 2.608 405 F HA 0.167 4.695 4.527 0.001 0.000 0.380 405 F C 0.989 176.912 175.800 0.204 0.000 1.083 405 F CA -0.036 57.967 58.000 0.004 0.000 1.266 405 F CB -0.164 38.737 39.000 -0.165 0.000 1.076 405 F HN 0.524 nan 8.300 nan 0.000 0.574 406 E N 1.697 122.097 120.200 0.333 0.000 2.221 406 E HA 0.221 4.572 4.350 0.002 0.000 0.268 406 E C -0.591 176.092 176.600 0.139 0.000 0.933 406 E CA -0.968 55.564 56.400 0.220 0.000 0.809 406 E CB 1.252 31.032 29.700 0.133 0.000 1.190 406 E HN 0.448 nan 8.360 nan 0.000 0.406 407 H N 2.097 121.192 119.070 0.041 0.000 2.886 407 H HA 0.097 4.654 4.556 0.002 0.000 0.329 407 H C -1.943 173.256 175.328 -0.216 0.000 1.044 407 H CA -1.294 54.732 56.048 -0.035 0.000 1.456 407 H CB 0.377 30.095 29.762 -0.074 0.000 1.464 407 H HN 0.227 nan 8.280 nan 0.000 0.573 408 P HA 0.053 nan 4.420 nan 0.000 0.271 408 P C -0.722 176.351 177.300 -0.379 0.000 1.244 408 P CA 0.226 63.136 63.100 -0.317 0.000 0.793 408 P CB 0.707 32.338 31.700 -0.115 0.000 0.984 409 H N -0.702 118.396 119.070 0.047 0.000 2.797 409 H HA 0.662 5.219 4.556 0.001 0.000 0.372 409 H C 0.216 175.557 175.328 0.023 0.000 1.168 409 H CA -1.020 55.048 56.048 0.033 0.000 1.163 409 H CB 0.821 30.597 29.762 0.023 0.000 1.778 409 H HN 0.231 nan 8.280 nan 0.000 0.551 410 I N 0.000 120.655 120.570 0.142 0.000 2.984 410 I HA 0.000 4.171 4.170 0.002 0.000 0.288 410 I CA 0.000 61.344 61.300 0.073 0.000 1.566 410 I CB 0.000 38.034 38.000 0.057 0.000 1.214 410 I HN 0.000 nan 8.210 nan 0.000 0.494