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 3jwn_1_H DATA FIRST_RESID 1 DATA SEQUENCE FAcKTANGTA IPIGGGSANV YVNLAPAVNV GQNLVVDLST QIFcHNDYPE DATA SEQUENCE TITDYVTLQR GSAYGGVLSS FSGTVKYNGS SYPFPTTSET PRVVYNSRTD DATA SEQUENCE KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRQTNNYNSD DFQFVWNIYA DATA SEQUENCE NNDVVVPTGG cDVSARDVTV TLPDYPGSVP IPLTVYcAKS QNLGYYLSGT DATA SEQUENCE TADAGNSIFT NTASFSPAQG VGVQLTRNGT IIPANNTVSL GAVGTSAVSL DATA SEQUENCE GLTANYARTG GQVTAGNVQS IIGVTFVYQ 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.668 175.800 -0.220 0.000 0.967 1 F CA 0.000 57.895 58.000 -0.176 0.000 1.383 1 F CB 0.000 38.949 39.000 -0.085 0.000 1.145 2 A N 3.864 126.268 122.820 -0.692 0.000 2.318 2 A HA 0.839 5.159 4.320 0.000 0.000 0.324 2 A C -0.998 176.198 177.584 -0.647 0.000 1.170 2 A CA -0.457 51.202 52.037 -0.630 0.000 0.810 2 A CB 0.978 19.653 19.000 -0.542 0.000 1.198 2 A HN 0.670 nan 8.150 nan 0.000 0.484 3 c N 1.597 119.915 118.600 -0.470 0.000 2.707 3 c HA 0.893 5.463 4.570 0.000 0.000 0.313 3 c C -0.211 173.760 174.090 -0.198 0.000 1.209 3 c CA -0.754 55.371 56.329 -0.339 0.000 1.635 3 c CB 1.731 43.976 42.510 -0.442 0.000 2.206 3 c HN 0.982 nan 8.230 nan 0.000 0.485 4 K N -0.282 120.065 120.400 -0.089 0.000 2.532 4 K HA 0.708 5.028 4.320 0.000 0.000 0.265 4 K C -0.546 176.069 176.600 0.024 0.000 0.948 4 K CA -0.301 55.953 56.287 -0.057 0.000 0.842 4 K CB 1.296 33.788 32.500 -0.012 0.000 1.392 4 K HN 0.712 nan 8.250 nan 0.000 0.436 5 T N -1.706 112.847 114.554 -0.000 0.000 2.754 5 T HA 0.313 4.663 4.350 0.000 0.000 0.286 5 T C 1.467 176.280 174.700 0.188 0.000 0.997 5 T CA -0.087 62.050 62.100 0.063 0.000 0.982 5 T CB 1.098 69.974 68.868 0.014 0.000 1.027 5 T HN 0.688 nan 8.240 nan 0.000 0.529 6 A N 1.178 124.145 122.820 0.245 0.000 1.940 6 A HA -0.120 4.200 4.320 0.000 0.000 0.219 6 A C 2.245 179.883 177.584 0.090 0.000 1.176 6 A CA 1.468 53.661 52.037 0.260 0.000 0.631 6 A CB -1.134 18.023 19.000 0.263 0.000 0.814 6 A HN 0.829 nan 8.150 nan 0.000 0.446 7 N N -0.775 117.963 118.700 0.062 0.000 2.443 7 N HA -0.005 4.735 4.740 0.000 0.000 0.184 7 N C 1.262 176.768 175.510 -0.007 0.000 1.037 7 N CA 1.396 54.456 53.050 0.017 0.000 0.896 7 N CB -0.112 38.381 38.487 0.009 0.000 0.959 7 N HN 0.771 nan 8.380 nan 0.000 0.442 8 G N -1.010 107.789 108.800 -0.002 0.000 2.179 8 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 8 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 8 G C 0.006 174.887 174.900 -0.031 0.000 0.990 8 G CA 0.192 45.277 45.100 -0.026 0.000 0.646 8 G HN 0.308 nan 8.290 nan 0.000 0.517 9 T N 1.886 116.423 114.554 -0.029 0.000 2.814 9 T HA 0.573 4.923 4.350 0.000 0.000 0.297 9 T C 0.778 175.440 174.700 -0.063 0.000 0.956 9 T CA 0.541 62.613 62.100 -0.046 0.000 1.123 9 T CB 1.552 70.394 68.868 -0.045 0.000 0.902 9 T HN 1.353 nan 8.240 nan 0.000 0.528 10 A N 4.510 127.289 122.820 -0.068 0.000 2.492 10 A HA 0.392 4.712 4.320 0.000 0.000 0.254 10 A C 0.430 177.941 177.584 -0.123 0.000 1.091 10 A CA -0.464 51.520 52.037 -0.087 0.000 0.768 10 A CB -0.329 18.630 19.000 -0.069 0.000 1.028 10 A HN 0.898 nan 8.150 nan 0.000 0.498 11 I N 5.240 125.698 120.570 -0.187 0.000 2.379 11 I HA 0.173 4.343 4.170 0.000 0.000 0.290 11 I C -1.622 174.392 176.117 -0.171 0.000 1.063 11 I CA -1.574 59.577 61.300 -0.248 0.000 1.351 11 I CB 0.873 38.590 38.000 -0.472 0.000 1.410 11 I HN 0.519 nan 8.210 nan 0.000 0.505 12 P HA 0.148 nan 4.420 nan 0.000 0.268 12 P C -0.285 176.965 177.300 -0.083 0.000 1.204 12 P CA 0.135 63.187 63.100 -0.079 0.000 0.768 12 P CB 0.828 32.501 31.700 -0.046 0.000 0.842 13 I N 1.794 122.305 120.570 -0.098 0.000 2.581 13 I HA 0.548 4.718 4.170 0.000 0.000 0.288 13 I C 1.276 177.326 176.117 -0.112 0.000 1.047 13 I CA 0.747 61.970 61.300 -0.128 0.000 1.374 13 I CB 0.843 38.785 38.000 -0.097 0.000 1.423 13 I HN 0.652 nan 8.210 nan 0.000 0.549 14 G N 3.016 111.727 108.800 -0.149 0.000 2.345 14 G HA2 0.290 4.250 3.960 0.000 0.000 0.285 14 G HA3 0.290 4.250 3.960 0.000 0.000 0.285 14 G C -0.290 174.634 174.900 0.039 0.000 1.297 14 G CA -0.187 44.858 45.100 -0.093 0.000 0.875 14 G HN 0.762 nan 8.290 nan 0.000 0.506 15 G N -0.501 108.353 108.800 0.090 0.000 3.899 15 G HA2 0.608 4.568 3.960 0.000 0.000 0.293 15 G HA3 0.608 4.568 3.960 0.000 0.000 0.293 15 G C 0.607 175.645 174.900 0.230 0.000 1.054 15 G CA 1.210 46.476 45.100 0.276 0.000 0.846 15 G HN 1.234 nan 8.290 nan 0.000 0.525 16 G N 0.582 109.502 108.800 0.200 0.000 3.345 16 G HA2 0.585 4.545 3.960 0.000 0.000 0.202 16 G HA3 0.585 4.545 3.960 0.000 0.000 0.202 16 G C 0.175 175.206 174.900 0.219 0.000 1.740 16 G CA 0.534 45.734 45.100 0.167 0.000 0.806 16 G HN 0.932 nan 8.290 nan 0.000 0.718 17 S N -1.965 113.851 115.700 0.194 0.000 2.651 17 S HA 0.805 5.276 4.470 0.000 0.000 0.279 17 S C -0.943 173.785 174.600 0.214 0.000 1.148 17 S CA 0.003 58.349 58.200 0.242 0.000 0.837 17 S CB 1.862 65.183 63.200 0.202 0.000 1.138 17 S HN 1.842 nan 8.310 nan 0.000 0.478 18 A N 1.389 124.362 122.820 0.255 0.000 2.459 18 A HA 0.718 5.038 4.320 0.000 0.000 0.296 18 A C -1.402 176.250 177.584 0.114 0.000 1.039 18 A CA -0.910 51.215 52.037 0.146 0.000 0.698 18 A CB 1.036 20.098 19.000 0.102 0.000 1.261 18 A HN 0.708 nan 8.150 nan 0.000 0.405 19 N N 1.120 119.852 118.700 0.054 0.000 2.422 19 N HA 0.426 5.166 4.740 0.000 0.000 0.264 19 N C -0.851 174.627 175.510 -0.054 0.000 1.063 19 N CA -0.058 53.002 53.050 0.017 0.000 0.959 19 N CB 1.692 40.072 38.487 -0.178 0.000 1.087 19 N HN 0.325 nan 8.380 nan 0.000 0.483 20 V N 3.734 123.602 119.914 -0.077 0.000 2.350 20 V HA 0.265 4.385 4.120 0.000 0.000 0.285 20 V C -0.685 175.358 176.094 -0.084 0.000 1.014 20 V CA -0.768 61.461 62.300 -0.120 0.000 0.831 20 V CB 0.065 31.717 31.823 -0.286 0.000 1.000 20 V HN 0.460 nan 8.190 nan 0.000 0.433 21 Y N 4.364 124.661 120.300 -0.006 0.000 2.336 21 Y HA 0.596 5.146 4.550 0.000 0.000 0.335 21 Y C 0.400 176.312 175.900 0.021 0.000 1.046 21 Y CA -0.379 57.745 58.100 0.039 0.000 1.198 21 Y CB 1.681 40.142 38.460 0.001 0.000 1.182 21 Y HN 0.568 nan 8.280 nan 0.000 0.502 22 V N 0.206 120.209 119.914 0.148 0.000 3.130 22 V HA 0.627 4.747 4.120 0.000 0.000 0.310 22 V C -1.035 175.113 176.094 0.091 0.000 1.158 22 V CA -1.337 61.020 62.300 0.095 0.000 1.029 22 V CB 2.247 34.105 31.823 0.058 0.000 1.057 22 V HN 0.637 nan 8.190 nan 0.000 0.436 23 N N 1.528 120.269 118.700 0.069 0.000 2.455 23 N HA 0.724 5.464 4.740 0.000 0.000 0.280 23 N C -1.077 174.453 175.510 0.033 0.000 1.055 23 N CA -0.293 52.789 53.050 0.053 0.000 0.961 23 N CB 1.204 39.720 38.487 0.048 0.000 1.121 23 N HN 0.662 nan 8.380 nan 0.000 0.476 24 L N 1.332 122.568 121.223 0.022 0.000 2.322 24 L HA 0.696 5.036 4.340 0.000 0.000 0.279 24 L C 0.181 177.046 176.870 -0.008 0.000 1.036 24 L CA -0.678 54.161 54.840 -0.002 0.000 0.807 24 L CB 1.437 43.489 42.059 -0.011 0.000 1.226 24 L HN 0.593 nan 8.230 nan 0.000 0.433 25 A N 3.028 125.836 122.820 -0.021 0.000 3.159 25 A HA 0.718 5.038 4.320 0.000 0.000 0.330 25 A C -2.380 175.182 177.584 -0.037 0.000 1.032 25 A CA -1.189 50.837 52.037 -0.020 0.000 0.841 25 A CB -0.571 18.424 19.000 -0.009 0.000 1.093 25 A HN 0.509 nan 8.150 nan 0.000 0.478 26 P HA 0.404 nan 4.420 nan 0.000 0.270 26 P C -0.030 177.247 177.300 -0.038 0.000 1.221 26 P CA 0.306 63.367 63.100 -0.066 0.000 0.788 26 P CB 0.772 32.426 31.700 -0.077 0.000 0.904 27 A N 0.543 123.342 122.820 -0.034 0.000 2.594 27 A HA 0.444 4.764 4.320 0.000 0.000 0.296 27 A C -1.294 176.301 177.584 0.017 0.000 1.056 27 A CA -0.571 51.471 52.037 0.008 0.000 0.693 27 A CB 0.839 19.854 19.000 0.025 0.000 1.278 27 A HN 0.252 nan 8.150 nan 0.000 0.408 28 V N 3.641 123.574 119.914 0.032 0.000 2.427 28 V HA 0.290 4.410 4.120 0.000 0.000 0.268 28 V C -0.205 175.931 176.094 0.070 0.000 1.046 28 V CA -0.292 62.023 62.300 0.025 0.000 0.970 28 V CB 0.564 32.360 31.823 -0.045 0.000 1.001 28 V HN 0.839 nan 8.190 nan 0.000 0.476 29 N N 3.124 121.873 118.700 0.082 0.000 2.531 29 N HA 0.502 5.242 4.740 0.000 0.000 0.290 29 N C -0.617 174.932 175.510 0.066 0.000 1.257 29 N CA -0.689 52.414 53.050 0.089 0.000 0.863 29 N CB 1.527 40.086 38.487 0.121 0.000 1.320 29 N HN 0.275 nan 8.380 nan 0.000 0.538 30 V N 1.024 120.968 119.914 0.050 0.000 2.485 30 V HA 0.302 4.422 4.120 0.000 0.000 0.287 30 V C 1.549 177.655 176.094 0.021 0.000 1.022 30 V CA 1.330 63.648 62.300 0.030 0.000 1.067 30 V CB -0.144 31.690 31.823 0.018 0.000 0.967 30 V HN 1.010 nan 8.190 nan 0.000 0.479 31 G N 4.057 112.871 108.800 0.022 0.000 2.498 31 G HA2 -0.202 3.758 3.960 0.000 0.000 0.229 31 G HA3 -0.202 3.758 3.960 0.000 0.000 0.229 31 G C 0.226 175.150 174.900 0.041 0.000 1.156 31 G CA 0.222 45.333 45.100 0.018 0.000 0.680 31 G HN 0.611 nan 8.290 nan 0.000 0.512 32 Q N 0.257 120.091 119.800 0.057 0.000 2.423 32 Q HA 0.547 4.887 4.340 0.000 0.000 0.278 32 Q C -1.352 174.752 176.000 0.174 0.000 1.097 32 Q CA -0.859 55.013 55.803 0.116 0.000 0.809 32 Q CB 1.826 30.612 28.738 0.080 0.000 1.391 32 Q HN 0.328 nan 8.270 nan 0.000 0.428 33 N N 1.333 120.146 118.700 0.189 0.000 2.372 33 N HA 0.348 5.088 4.740 0.000 0.000 0.291 33 N C -0.629 174.948 175.510 0.112 0.000 1.024 33 N CA -0.487 52.639 53.050 0.127 0.000 0.873 33 N CB 1.465 39.970 38.487 0.030 0.000 1.206 33 N HN 0.491 nan 8.380 nan 0.000 0.486 34 L N 2.751 123.980 121.223 0.011 0.000 2.462 34 L HA 0.070 4.410 4.340 0.000 0.000 0.272 34 L C 0.626 177.362 176.870 -0.224 0.000 1.166 34 L CA 0.047 54.703 54.840 -0.307 0.000 0.880 34 L CB 0.656 42.572 42.059 -0.237 0.000 1.142 34 L HN 0.312 nan 8.230 nan 0.000 0.473 35 V N 5.664 125.418 119.914 -0.266 0.000 2.599 35 V HA 0.105 4.225 4.120 0.000 0.000 0.237 35 V C 0.130 176.143 176.094 -0.135 0.000 1.081 35 V CA 0.389 62.593 62.300 -0.159 0.000 1.107 35 V CB 1.101 32.873 31.823 -0.086 0.000 0.808 35 V HN 0.618 nan 8.190 nan 0.000 0.486 36 V N 0.103 119.923 119.914 -0.156 0.000 2.888 36 V HA 0.547 4.667 4.120 0.000 0.000 0.309 36 V C -1.617 174.385 176.094 -0.153 0.000 1.114 36 V CA -0.690 61.547 62.300 -0.106 0.000 0.940 36 V CB 2.195 34.003 31.823 -0.026 0.000 1.021 36 V HN 0.306 nan 8.190 nan 0.000 0.426 37 D N 2.492 122.832 120.400 -0.099 0.000 2.462 37 D HA 0.426 5.066 4.640 0.000 0.000 0.249 37 D C 0.662 176.941 176.300 -0.036 0.000 1.117 37 D CA -0.267 53.684 54.000 -0.082 0.000 0.900 37 D CB 1.336 42.096 40.800 -0.066 0.000 1.039 37 D HN 0.489 nan 8.370 nan 0.000 0.516 38 L N 2.006 123.221 121.223 -0.013 0.000 2.465 38 L HA -0.077 4.263 4.340 0.000 0.000 0.224 38 L C 2.241 179.097 176.870 -0.023 0.000 1.145 38 L CA 0.624 55.490 54.840 0.043 0.000 0.834 38 L CB -0.256 41.925 42.059 0.203 0.000 0.944 38 L HN 0.334 nan 8.230 nan 0.000 0.451 39 S N -1.445 114.217 115.700 -0.062 0.000 2.474 39 S HA -0.132 4.338 4.470 0.000 0.000 0.235 39 S C 1.785 176.279 174.600 -0.178 0.000 0.997 39 S CA 1.213 59.348 58.200 -0.109 0.000 0.949 39 S CB -0.600 62.560 63.200 -0.066 0.000 0.766 39 S HN 0.554 nan 8.310 nan 0.000 0.517 40 T N -2.541 111.949 114.554 -0.106 0.000 3.069 40 T HA 0.300 4.650 4.350 0.000 0.000 0.252 40 T C 1.433 176.118 174.700 -0.025 0.000 1.053 40 T CA -0.297 61.798 62.100 -0.007 0.000 0.964 40 T CB 0.181 69.094 68.868 0.074 0.000 1.005 40 T HN 0.240 nan 8.240 nan 0.000 0.532 41 Q N 0.306 119.999 119.800 -0.179 0.000 2.391 41 Q HA 0.469 4.809 4.340 0.000 0.000 0.243 41 Q C 0.400 176.314 176.000 -0.144 0.000 0.874 41 Q CA 0.361 56.132 55.803 -0.054 0.000 0.950 41 Q CB 1.301 30.040 28.738 0.002 0.000 1.103 41 Q HN 0.543 nan 8.270 nan 0.000 0.544 42 I N 0.856 121.207 120.570 -0.365 0.000 2.465 42 I HA 0.393 4.563 4.170 0.000 0.000 0.291 42 I C -1.167 174.663 176.117 -0.477 0.000 1.014 42 I CA -0.748 60.397 61.300 -0.259 0.000 1.093 42 I CB 1.479 39.437 38.000 -0.069 0.000 1.267 42 I HN -0.191 nan 8.210 nan 0.000 0.431 43 F N 4.384 124.373 119.950 0.065 0.000 2.529 43 F HA 0.546 5.073 4.527 0.000 0.000 0.320 43 F C -0.215 175.617 175.800 0.052 0.000 1.118 43 F CA -0.600 57.465 58.000 0.107 0.000 0.915 43 F CB 1.786 40.830 39.000 0.074 0.000 1.161 43 F HN 0.318 nan 8.300 nan 0.000 0.445 44 c N 3.178 121.934 118.600 0.260 0.000 2.634 44 c HA 0.731 5.301 4.570 0.000 0.000 0.313 44 c C -0.660 173.531 174.090 0.170 0.000 1.198 44 c CA -0.558 55.756 56.329 -0.026 0.000 1.605 44 c CB 1.548 43.847 42.510 -0.350 0.000 2.196 44 c HN 0.954 nan 8.230 nan 0.000 0.486 45 H N 0.747 119.775 119.070 -0.071 0.000 2.977 45 H HA 0.515 5.071 4.556 0.000 0.000 0.350 45 H C -1.753 173.604 175.328 0.048 0.000 1.238 45 H CA -0.569 55.528 56.048 0.082 0.000 1.124 45 H CB 1.333 31.119 29.762 0.039 0.000 1.866 45 H HN 0.535 nan 8.280 nan 0.000 0.550 46 N N 0.677 119.454 118.700 0.128 0.000 2.446 46 N HA 0.104 4.844 4.740 0.000 0.000 0.265 46 N C -0.003 175.497 175.510 -0.015 0.000 0.975 46 N CA -0.235 52.838 53.050 0.038 0.000 0.928 46 N CB 1.160 39.738 38.487 0.152 0.000 1.160 46 N HN 0.520 nan 8.380 nan 0.000 0.495 47 D N 2.034 122.260 120.400 -0.290 0.000 2.178 47 D HA -0.120 4.520 4.640 0.000 0.000 0.202 47 D C -0.210 175.760 176.300 -0.550 0.000 0.974 47 D CA 1.502 55.189 54.000 -0.523 0.000 0.841 47 D CB 0.245 40.415 40.800 -1.051 0.000 0.953 47 D HN 0.628 nan 8.370 nan 0.000 0.478 48 Y N -0.866 119.471 120.300 0.061 0.000 2.495 48 Y HA 0.284 4.834 4.550 0.000 0.000 0.362 48 Y C -1.798 174.127 175.900 0.040 0.000 0.956 48 Y CA -1.845 56.278 58.100 0.040 0.000 1.127 48 Y CB 0.927 39.395 38.460 0.014 0.000 1.173 48 Y HN -0.097 nan 8.280 nan 0.000 0.639 49 P HA -0.151 nan 4.420 nan 0.000 0.221 49 P C 0.504 177.862 177.300 0.096 0.000 1.150 49 P CA 1.415 64.580 63.100 0.107 0.000 0.800 49 P CB 0.465 32.218 31.700 0.088 0.000 0.787 50 E N 0.382 120.641 120.200 0.097 0.000 2.204 50 E HA -0.112 4.238 4.350 0.000 0.000 0.194 50 E C 1.849 178.491 176.600 0.071 0.000 0.989 50 E CA 1.839 58.285 56.400 0.076 0.000 0.824 50 E CB -1.784 27.957 29.700 0.068 0.000 0.756 50 E HN 0.378 nan 8.360 nan 0.000 0.477 51 T N -2.577 112.025 114.554 0.079 0.000 2.990 51 T HA 0.317 4.667 4.350 0.000 0.000 0.249 51 T C 0.538 175.264 174.700 0.043 0.000 1.039 51 T CA -0.252 61.873 62.100 0.042 0.000 1.036 51 T CB 0.069 68.933 68.868 -0.008 0.000 0.994 51 T HN 0.160 nan 8.240 nan 0.000 0.489 52 I N 0.741 121.357 120.570 0.077 0.000 2.841 52 I HA 0.491 4.661 4.170 0.000 0.000 0.298 52 I C -1.775 174.387 176.117 0.075 0.000 1.304 52 I CA -0.605 60.744 61.300 0.081 0.000 1.019 52 I CB 2.391 40.428 38.000 0.061 0.000 1.282 52 I HN 0.002 nan 8.210 nan 0.000 0.432 53 T N 4.332 118.905 114.554 0.032 0.000 2.841 53 T HA 0.443 4.793 4.350 0.000 0.000 0.283 53 T C -1.267 173.269 174.700 -0.274 0.000 1.000 53 T CA -0.575 61.459 62.100 -0.111 0.000 0.977 53 T CB 1.347 70.115 68.868 -0.167 0.000 0.979 53 T HN 0.377 nan 8.240 nan 0.000 0.446 54 D N 1.539 121.773 120.400 -0.276 0.000 2.181 54 D HA 0.411 5.051 4.640 0.000 0.000 0.248 54 D C -0.905 175.103 176.300 -0.487 0.000 1.020 54 D CA -0.135 53.724 54.000 -0.235 0.000 0.891 54 D CB 1.612 42.425 40.800 0.022 0.000 1.187 54 D HN 0.473 nan 8.370 nan 0.000 0.443 55 Y N -0.241 120.067 120.300 0.013 0.000 2.425 55 Y HA 0.477 5.027 4.550 0.000 0.000 0.344 55 Y C -0.076 175.743 175.900 -0.135 0.000 0.969 55 Y CA -0.983 57.109 58.100 -0.013 0.000 1.052 55 Y CB 2.090 40.543 38.460 -0.012 0.000 1.215 55 Y HN -0.021 nan 8.280 nan 0.000 0.451 56 V N 2.130 122.071 119.914 0.045 0.000 2.656 56 V HA 0.597 4.717 4.120 0.000 0.000 0.307 56 V C -0.474 175.655 176.094 0.058 0.000 1.051 56 V CA -0.503 61.735 62.300 -0.103 0.000 0.893 56 V CB 2.335 33.967 31.823 -0.318 0.000 0.999 56 V HN 0.873 nan 8.190 nan 0.000 0.426 57 T N 4.075 118.587 114.554 -0.068 0.000 2.907 57 T HA 0.642 4.992 4.350 0.000 0.000 0.292 57 T C -1.367 173.212 174.700 -0.201 0.000 1.043 57 T CA -0.405 61.617 62.100 -0.130 0.000 1.003 57 T CB 1.464 70.224 68.868 -0.179 0.000 1.084 57 T HN 0.439 nan 8.240 nan 0.000 0.483 58 L N 3.806 124.797 121.223 -0.386 0.000 2.257 58 L HA 0.586 4.926 4.340 0.000 0.000 0.290 58 L C 0.049 176.736 176.870 -0.306 0.000 1.044 58 L CA -0.190 54.459 54.840 -0.318 0.000 0.810 58 L CB 1.181 42.961 42.059 -0.465 0.000 1.193 58 L HN 0.615 nan 8.230 nan 0.000 0.425 59 Q N 2.965 122.633 119.800 -0.219 0.000 2.318 59 Q HA 0.375 4.715 4.340 0.000 0.000 0.222 59 Q C -0.292 175.619 176.000 -0.148 0.000 1.003 59 Q CA -0.196 55.495 55.803 -0.188 0.000 0.936 59 Q CB 0.843 29.476 28.738 -0.174 0.000 1.204 59 Q HN 0.674 nan 8.270 nan 0.000 0.524 60 R N 0.042 120.465 120.500 -0.128 0.000 2.679 60 R HA 0.451 4.791 4.340 0.000 0.000 0.269 60 R C 0.404 176.647 176.300 -0.095 0.000 1.076 60 R CA 0.557 56.594 56.100 -0.105 0.000 1.160 60 R CB 0.204 30.450 30.300 -0.090 0.000 1.054 60 R HN 0.745 nan 8.270 nan 0.000 0.507 61 G N 0.927 109.665 108.800 -0.102 0.000 2.195 61 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 61 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 61 G C -0.314 174.513 174.900 -0.121 0.000 0.984 61 G CA 0.170 45.207 45.100 -0.104 0.000 0.633 61 G HN 0.653 nan 8.290 nan 0.000 0.525 62 S N 0.998 116.633 115.700 -0.109 0.000 2.516 62 S HA 0.659 5.129 4.470 0.000 0.000 0.282 62 S C 0.520 174.903 174.600 -0.362 0.000 1.286 62 S CA 0.743 58.906 58.200 -0.062 0.000 1.066 62 S CB 1.392 64.659 63.200 0.111 0.000 0.884 62 S HN 1.767 nan 8.310 nan 0.000 0.491 63 A N 3.070 125.677 122.820 -0.356 0.000 2.581 63 A HA 0.665 4.985 4.320 0.000 0.000 0.290 63 A C -1.499 175.956 177.584 -0.215 0.000 1.119 63 A CA -0.882 50.717 52.037 -0.729 0.000 0.670 63 A CB 0.557 19.304 19.000 -0.422 0.000 1.280 63 A HN 0.666 nan 8.150 nan 0.000 0.425 64 Y N 0.137 120.437 120.300 -0.000 0.000 2.457 64 Y HA 0.408 4.958 4.550 0.000 0.000 0.341 64 Y C 1.408 177.350 175.900 0.069 0.000 1.240 64 Y CA 1.223 59.422 58.100 0.166 0.000 1.437 64 Y CB 0.959 39.548 38.460 0.215 0.000 1.328 64 Y HN 0.873 nan 8.280 nan 0.000 0.588 65 G N -0.031 108.917 108.800 0.246 0.000 3.013 65 G HA2 0.514 4.474 3.960 0.000 0.000 0.278 65 G HA3 0.514 4.474 3.960 0.000 0.000 0.278 65 G C 0.212 175.162 174.900 0.084 0.000 1.353 65 G CA -0.339 44.828 45.100 0.112 0.000 1.043 65 G HN 1.031 nan 8.290 nan 0.000 0.523 66 G N -1.178 107.646 108.800 0.040 0.000 2.634 66 G HA2 -0.190 3.770 3.960 0.000 0.000 0.309 66 G HA3 -0.190 3.770 3.960 0.000 0.000 0.309 66 G C 1.543 176.478 174.900 0.057 0.000 1.265 66 G CA 2.382 47.499 45.100 0.029 0.000 0.998 66 G HN 1.977 nan 8.290 nan 0.000 0.551 67 V N -1.130 118.814 119.914 0.050 0.000 2.809 67 V HA 0.231 4.351 4.120 0.000 0.000 0.256 67 V C 2.650 178.830 176.094 0.143 0.000 1.080 67 V CA 2.434 64.781 62.300 0.079 0.000 1.102 67 V CB -0.465 31.390 31.823 0.052 0.000 0.705 67 V HN 0.576 nan 8.190 nan 0.000 0.475 68 L N 1.728 123.007 121.223 0.095 0.000 2.599 68 L HA 0.040 4.380 4.340 0.000 0.000 0.230 68 L C 2.714 179.765 176.870 0.301 0.000 1.141 68 L CA 0.929 55.837 54.840 0.113 0.000 0.877 68 L CB -0.338 41.587 42.059 -0.224 0.000 1.009 68 L HN 0.586 nan 8.230 nan 0.000 0.447 69 S N -0.759 115.075 115.700 0.223 0.000 2.442 69 S HA -0.173 4.297 4.470 0.000 0.000 0.236 69 S C 2.068 176.758 174.600 0.150 0.000 1.007 69 S CA 1.187 59.504 58.200 0.194 0.000 0.965 69 S CB -0.372 62.894 63.200 0.110 0.000 0.773 69 S HN 0.526 nan 8.310 nan 0.000 0.504 70 S N -0.137 115.618 115.700 0.092 0.000 2.562 70 S HA 0.274 4.744 4.470 0.000 0.000 0.221 70 S C 0.148 174.648 174.600 -0.168 0.000 0.975 70 S CA -0.629 57.518 58.200 -0.088 0.000 0.918 70 S CB -0.677 62.383 63.200 -0.233 0.000 0.772 70 S HN 0.421 nan 8.310 nan 0.000 0.531 71 F N 2.646 122.638 119.950 0.069 0.000 2.403 71 F HA 0.643 5.170 4.527 0.000 0.000 0.326 71 F C 0.883 176.817 175.800 0.223 0.000 1.081 71 F CA -0.470 57.587 58.000 0.094 0.000 1.041 71 F CB 1.615 40.612 39.000 -0.005 0.000 1.234 71 F HN 0.194 nan 8.300 nan 0.000 0.503 72 S N -0.038 115.909 115.700 0.412 0.000 2.632 72 S HA 0.995 5.465 4.470 0.000 0.000 0.289 72 S C -0.496 174.358 174.600 0.423 0.000 1.115 72 S CA -0.163 58.262 58.200 0.375 0.000 0.889 72 S CB 2.088 65.402 63.200 0.189 0.000 1.116 72 S HN 1.124 nan 8.310 nan 0.000 0.486 73 G N 0.348 109.403 108.800 0.425 0.000 2.562 73 G HA2 0.614 4.574 3.960 0.000 0.000 0.190 73 G HA3 0.614 4.574 3.960 0.000 0.000 0.190 73 G C -0.714 174.388 174.900 0.337 0.000 1.196 73 G CA 0.121 45.450 45.100 0.381 0.000 0.986 73 G HN 1.557 nan 8.290 nan 0.000 0.512 74 T N -2.627 112.106 114.554 0.299 0.000 2.916 74 T HA 0.729 5.079 4.350 0.000 0.000 0.292 74 T C -1.220 173.567 174.700 0.146 0.000 1.064 74 T CA -0.651 61.578 62.100 0.215 0.000 1.011 74 T CB 1.887 70.797 68.868 0.070 0.000 1.152 74 T HN 1.550 nan 8.240 nan 0.000 0.510 75 V N 0.998 120.975 119.914 0.105 0.000 2.487 75 V HA 0.650 4.770 4.120 0.000 0.000 0.298 75 V C -0.558 175.625 176.094 0.148 0.000 1.028 75 V CA -0.951 61.342 62.300 -0.012 0.000 0.860 75 V CB 1.500 33.236 31.823 -0.144 0.000 0.991 75 V HN 1.045 nan 8.190 nan 0.000 0.427 76 K N 6.055 126.546 120.400 0.151 0.000 2.257 76 K HA 0.317 4.637 4.320 0.000 0.000 0.270 76 K C -1.495 175.173 176.600 0.114 0.000 1.098 76 K CA -0.460 55.910 56.287 0.137 0.000 0.943 76 K CB 0.381 32.978 32.500 0.162 0.000 1.316 76 K HN 0.760 nan 8.250 nan 0.000 0.447 77 Y N 4.205 124.550 120.300 0.076 0.000 2.335 77 Y HA 0.133 4.683 4.550 0.000 0.000 0.339 77 Y C 0.228 176.139 175.900 0.019 0.000 0.987 77 Y CA -0.235 57.842 58.100 -0.039 0.000 1.140 77 Y CB 0.770 39.165 38.460 -0.108 0.000 1.173 77 Y HN 0.864 nan 8.280 nan 0.000 0.486 78 N N 4.376 122.864 118.700 -0.353 0.000 2.714 78 N HA -0.273 4.467 4.740 0.000 0.000 0.252 78 N C 0.848 176.340 175.510 -0.030 0.000 1.014 78 N CA 0.975 53.900 53.050 -0.207 0.000 0.735 78 N CB -0.958 37.421 38.487 -0.180 0.000 0.924 78 N HN 1.246 nan 8.380 nan 0.000 0.540 79 G N -2.305 106.481 108.800 -0.025 0.000 2.258 79 G HA2 -0.275 3.686 3.960 0.000 0.000 0.233 79 G HA3 -0.275 3.686 3.960 0.000 0.000 0.233 79 G C 0.043 174.938 174.900 -0.008 0.000 1.006 79 G CA 0.309 45.403 45.100 -0.011 0.000 0.620 79 G HN 0.541 nan 8.290 nan 0.000 0.511 80 S N 0.108 115.827 115.700 0.030 0.000 2.568 80 S HA 0.757 5.227 4.470 0.000 0.000 0.302 80 S C -0.019 174.516 174.600 -0.108 0.000 1.082 80 S CA -0.045 58.109 58.200 -0.075 0.000 1.009 80 S CB 1.933 65.052 63.200 -0.136 0.000 1.069 80 S HN 0.609 nan 8.310 nan 0.000 0.500 81 S N 1.530 117.066 115.700 -0.273 0.000 2.508 81 S HA 0.640 5.110 4.470 0.000 0.000 0.284 81 S C -1.295 173.044 174.600 -0.436 0.000 1.192 81 S CA -0.491 57.583 58.200 -0.211 0.000 1.070 81 S CB 0.252 63.339 63.200 -0.188 0.000 1.004 81 S HN 0.562 nan 8.310 nan 0.000 0.493 82 Y N 0.829 121.132 120.300 0.005 0.000 2.570 82 Y HA 0.496 5.046 4.550 0.000 0.000 0.345 82 Y C -2.549 173.384 175.900 0.055 0.000 1.014 82 Y CA -2.672 55.438 58.100 0.016 0.000 1.063 82 Y CB 0.717 39.179 38.460 0.003 0.000 1.272 82 Y HN 0.412 nan 8.280 nan 0.000 0.477 83 P HA 0.104 nan 4.420 nan 0.000 0.271 83 P C -1.211 176.240 177.300 0.250 0.000 1.218 83 P CA 0.202 63.407 63.100 0.175 0.000 0.780 83 P CB 0.468 32.231 31.700 0.106 0.000 0.901 84 F N 4.025 124.004 119.950 0.048 0.000 2.536 84 F HA 0.436 4.963 4.527 0.000 0.000 0.322 84 F C -2.488 173.325 175.800 0.022 0.000 1.144 84 F CA -2.865 55.135 58.000 0.001 0.000 0.924 84 F CB 1.732 40.713 39.000 -0.031 0.000 1.181 84 F HN 0.181 nan 8.300 nan 0.000 0.438 85 P HA 0.090 nan 4.420 nan 0.000 0.269 85 P C -0.527 176.620 177.300 -0.255 0.000 1.209 85 P CA -0.090 62.596 63.100 -0.690 0.000 0.776 85 P CB 0.528 31.955 31.700 -0.456 0.000 0.876 86 T N -1.432 113.011 114.554 -0.186 0.000 2.888 86 T HA 0.187 4.537 4.350 0.000 0.000 0.301 86 T C 1.120 175.779 174.700 -0.069 0.000 1.001 86 T CA -0.076 62.002 62.100 -0.037 0.000 1.147 86 T CB -0.475 68.379 68.868 -0.022 0.000 0.931 86 T HN 0.537 nan 8.240 nan 0.000 0.541 87 T N -1.055 113.478 114.554 -0.035 0.000 3.054 87 T HA 0.388 4.738 4.350 0.000 0.000 0.255 87 T C 0.588 175.263 174.700 -0.041 0.000 1.035 87 T CA 0.001 62.078 62.100 -0.038 0.000 0.941 87 T CB -0.269 68.589 68.868 -0.017 0.000 1.026 87 T HN 1.028 nan 8.240 nan 0.000 0.533 88 S N -0.429 115.237 115.700 -0.056 0.000 2.587 88 S HA 0.466 4.936 4.470 0.000 0.000 0.269 88 S C -1.217 173.302 174.600 -0.136 0.000 1.154 88 S CA -1.066 57.089 58.200 -0.075 0.000 0.824 88 S CB 1.726 64.901 63.200 -0.043 0.000 1.118 88 S HN 0.332 nan 8.310 nan 0.000 0.462 89 E N 0.428 120.539 120.200 -0.149 0.000 2.398 89 E HA 0.346 4.696 4.350 0.000 0.000 0.263 89 E C -0.397 176.029 176.600 -0.291 0.000 1.046 89 E CA -0.050 56.222 56.400 -0.213 0.000 0.908 89 E CB 0.756 30.353 29.700 -0.171 0.000 0.963 89 E HN 0.608 nan 8.360 nan 0.000 0.431 90 T N 3.796 118.084 114.554 -0.445 0.000 2.918 90 T HA 0.368 4.718 4.350 0.000 0.000 0.283 90 T C -2.378 172.088 174.700 -0.391 0.000 1.001 90 T CA -1.793 59.914 62.100 -0.656 0.000 1.041 90 T CB 1.089 69.255 68.868 -1.171 0.000 1.028 90 T HN 0.382 nan 8.240 nan 0.000 0.511 91 P HA 0.159 nan 4.420 nan 0.000 0.270 91 P C -0.498 176.788 177.300 -0.024 0.000 1.223 91 P CA -0.416 62.639 63.100 -0.076 0.000 0.785 91 P CB 0.386 32.110 31.700 0.040 0.000 0.923 92 R N 1.435 121.944 120.500 0.016 0.000 2.528 92 R HA 0.419 4.759 4.340 0.000 0.000 0.271 92 R C -1.216 175.188 176.300 0.172 0.000 1.056 92 R CA -0.440 55.716 56.100 0.093 0.000 1.117 92 R CB -0.017 30.319 30.300 0.059 0.000 1.085 92 R HN 0.217 nan 8.270 nan 0.000 0.530 93 V N 2.348 122.391 119.914 0.216 0.000 2.547 93 V HA 0.305 4.425 4.120 0.000 0.000 0.299 93 V C 0.189 176.325 176.094 0.070 0.000 1.040 93 V CA -0.907 61.451 62.300 0.098 0.000 0.913 93 V CB 1.693 33.551 31.823 0.058 0.000 0.992 93 V HN 0.673 nan 8.190 nan 0.000 0.449 94 V N 2.155 122.023 119.914 -0.076 0.000 2.472 94 V HA 0.626 4.746 4.120 0.000 0.000 0.290 94 V C -1.245 174.629 176.094 -0.366 0.000 1.037 94 V CA -0.552 61.697 62.300 -0.084 0.000 0.908 94 V CB 1.098 32.946 31.823 0.041 0.000 0.985 94 V HN 0.689 nan 8.190 nan 0.000 0.454 95 Y N 4.577 124.858 120.300 -0.032 0.000 2.447 95 Y HA 0.491 5.041 4.550 0.000 0.000 0.325 95 Y C 0.490 176.393 175.900 0.005 0.000 0.976 95 Y CA -0.699 57.438 58.100 0.060 0.000 1.280 95 Y CB 1.488 40.064 38.460 0.193 0.000 1.104 95 Y HN 0.915 nan 8.280 nan 0.000 0.486 96 N N 0.017 118.782 118.700 0.109 0.000 2.365 96 N HA 0.245 4.985 4.740 0.000 0.000 0.257 96 N C -0.794 174.771 175.510 0.092 0.000 1.287 96 N CA -0.282 52.809 53.050 0.069 0.000 0.882 96 N CB 1.226 39.730 38.487 0.027 0.000 1.250 96 N HN 0.237 nan 8.380 nan 0.000 0.507 97 S N -0.607 115.175 115.700 0.137 0.000 2.537 97 S HA 0.391 4.861 4.470 0.000 0.000 0.271 97 S C 0.187 174.880 174.600 0.156 0.000 1.148 97 S CA -0.740 57.534 58.200 0.123 0.000 0.868 97 S CB 1.114 64.379 63.200 0.108 0.000 1.115 97 S HN 0.187 nan 8.310 nan 0.000 0.461 98 R N 0.943 121.508 120.500 0.108 0.000 2.148 98 R HA 0.034 4.374 4.340 0.000 0.000 0.223 98 R C 0.383 176.715 176.300 0.053 0.000 1.088 98 R CA 0.764 56.921 56.100 0.095 0.000 0.985 98 R CB -0.495 29.817 30.300 0.020 0.000 0.880 98 R HN 0.565 nan 8.270 nan 0.000 0.451 99 T N 2.201 116.795 114.554 0.066 0.000 2.871 99 T HA -0.031 4.319 4.350 0.000 0.000 0.296 99 T C -0.243 174.537 174.700 0.134 0.000 0.998 99 T CA 0.217 62.350 62.100 0.055 0.000 1.162 99 T CB 0.360 69.265 68.868 0.062 0.000 0.947 99 T HN 0.047 nan 8.240 nan 0.000 0.536 100 D N 3.557 124.009 120.400 0.086 0.000 2.455 100 D HA 0.213 4.853 4.640 0.000 0.000 0.241 100 D C 0.448 176.910 176.300 0.269 0.000 1.138 100 D CA 0.320 54.438 54.000 0.197 0.000 0.877 100 D CB 0.571 41.431 40.800 0.099 0.000 1.187 100 D HN 0.558 nan 8.370 nan 0.000 0.451 101 K N 0.653 121.290 120.400 0.395 0.000 2.477 101 K HA 0.660 4.980 4.320 0.000 0.000 0.255 101 K C -3.107 173.763 176.600 0.450 0.000 0.952 101 K CA -2.065 54.454 56.287 0.386 0.000 0.826 101 K CB 1.871 34.536 32.500 0.275 0.000 1.331 101 K HN -0.073 nan 8.250 nan 0.000 0.437 102 P HA -0.116 nan 4.420 nan 0.000 0.266 102 P C -1.242 176.214 177.300 0.261 0.000 1.193 102 P CA 0.056 63.222 63.100 0.109 0.000 0.770 102 P CB 0.263 31.985 31.700 0.037 0.000 0.836 103 W N 6.393 127.701 121.300 0.012 0.000 2.481 103 W HA 0.268 4.928 4.660 0.000 0.000 0.320 103 W C -1.907 174.607 176.519 -0.007 0.000 1.209 103 W CA -2.433 54.988 57.345 0.128 0.000 1.400 103 W CB 0.136 29.733 29.460 0.228 0.000 1.361 103 W HN 0.293 nan 8.180 nan 0.000 0.456 104 P HA 0.063 nan 4.420 nan 0.000 0.225 104 P C -0.860 176.095 177.300 -0.574 0.000 1.813 104 P CA 0.348 63.222 63.100 -0.376 0.000 1.013 104 P CB 0.176 31.672 31.700 -0.341 0.000 1.961 105 V N 1.479 121.096 119.914 -0.495 0.000 2.680 105 V HA 0.834 4.954 4.120 0.000 0.000 0.309 105 V C -0.081 175.907 176.094 -0.177 0.000 1.052 105 V CA -0.915 61.124 62.300 -0.435 0.000 0.908 105 V CB 2.156 33.547 31.823 -0.719 0.000 1.001 105 V HN 0.437 nan 8.190 nan 0.000 0.431 106 A N 4.727 127.487 122.820 -0.100 0.000 2.456 106 A HA 0.788 5.108 4.320 0.000 0.000 0.288 106 A C -1.251 176.274 177.584 -0.099 0.000 1.042 106 A CA -0.486 51.502 52.037 -0.083 0.000 0.738 106 A CB 1.053 20.059 19.000 0.010 0.000 1.266 106 A HN 0.736 nan 8.150 nan 0.000 0.407 107 L N 2.124 123.204 121.223 -0.239 0.000 2.334 107 L HA 0.616 4.956 4.340 0.000 0.000 0.277 107 L C -0.775 175.951 176.870 -0.239 0.000 1.075 107 L CA -0.523 54.164 54.840 -0.255 0.000 0.804 107 L CB 0.764 42.666 42.059 -0.261 0.000 1.174 107 L HN 0.743 nan 8.230 nan 0.000 0.438 108 Y N 2.185 122.497 120.300 0.020 0.000 2.633 108 Y HA 0.683 5.233 4.550 0.000 0.000 0.339 108 Y C -0.377 175.663 175.900 0.233 0.000 1.045 108 Y CA -0.810 57.349 58.100 0.098 0.000 1.098 108 Y CB 2.253 40.744 38.460 0.051 0.000 1.296 108 Y HN 0.377 nan 8.280 nan 0.000 0.494 109 L N 0.335 121.749 121.223 0.318 0.000 2.401 109 L HA 0.669 5.009 4.340 0.000 0.000 0.266 109 L C -0.971 176.027 176.870 0.213 0.000 0.991 109 L CA -0.435 54.556 54.840 0.251 0.000 0.818 109 L CB 2.129 44.188 42.059 -0.000 0.000 1.321 109 L HN 0.626 nan 8.230 nan 0.000 0.413 110 T N 5.108 119.805 114.554 0.237 0.000 2.737 110 T HA 0.311 4.661 4.350 0.000 0.000 0.296 110 T C -2.474 172.335 174.700 0.181 0.000 0.922 110 T CA -0.736 61.476 62.100 0.187 0.000 1.079 110 T CB 0.595 69.570 68.868 0.178 0.000 0.892 110 T HN 0.431 nan 8.240 nan 0.000 0.514 111 P HA 0.061 nan 4.420 nan 0.000 0.265 111 P C 0.640 178.040 177.300 0.166 0.000 1.193 111 P CA -0.088 63.096 63.100 0.140 0.000 0.765 111 P CB 0.457 32.230 31.700 0.122 0.000 0.823 112 V N -0.089 119.937 119.914 0.186 0.000 3.398 112 V HA 0.281 4.401 4.120 0.000 0.000 0.298 112 V C 0.352 176.535 176.094 0.148 0.000 1.496 112 V CA 0.658 63.059 62.300 0.169 0.000 1.044 112 V CB -0.117 31.810 31.823 0.173 0.000 0.880 112 V HN 0.578 nan 8.190 nan 0.000 0.443 113 S N -0.402 115.379 115.700 0.135 0.000 2.998 113 S HA 0.649 5.119 4.470 0.000 0.000 0.323 113 S C 0.497 175.082 174.600 -0.026 0.000 1.141 113 S CA 0.291 58.528 58.200 0.062 0.000 0.873 113 S CB 1.412 64.641 63.200 0.049 0.000 1.315 113 S HN 0.157 nan 8.310 nan 0.000 0.637 114 S N 0.044 115.607 115.700 -0.229 0.000 2.748 114 S HA 0.550 5.020 4.470 0.000 0.000 0.241 114 S C 1.124 175.557 174.600 -0.279 0.000 1.064 114 S CA 0.293 58.169 58.200 -0.540 0.000 0.892 114 S CB 0.125 62.784 63.200 -0.901 0.000 0.810 114 S HN 1.198 nan 8.310 nan 0.000 0.555 115 A N 1.356 124.059 122.820 -0.194 0.000 2.592 115 A HA 0.640 4.960 4.320 0.000 0.000 0.290 115 A C 0.768 178.298 177.584 -0.090 0.000 0.998 115 A CA -0.064 51.837 52.037 -0.227 0.000 0.983 115 A CB -0.274 18.418 19.000 -0.513 0.000 1.240 115 A HN 0.385 nan 8.150 nan 0.000 0.535 116 G N -0.459 108.317 108.800 -0.040 0.000 2.699 116 G HA2 0.502 4.462 3.960 0.000 0.000 0.246 116 G HA3 0.502 4.462 3.960 0.000 0.000 0.246 116 G C 0.309 175.192 174.900 -0.029 0.000 1.219 116 G CA 0.405 45.504 45.100 -0.002 0.000 0.866 116 G HN 1.074 nan 8.290 nan 0.000 0.572 117 G N -2.363 106.427 108.800 -0.018 0.000 2.684 117 G HA2 0.572 4.532 3.960 0.000 0.000 0.290 117 G HA3 0.572 4.532 3.960 0.000 0.000 0.290 117 G C -1.924 172.953 174.900 -0.038 0.000 1.425 117 G CA -0.415 44.655 45.100 -0.050 0.000 0.822 117 G HN 0.991 nan 8.290 nan 0.000 0.482 118 V N 0.281 120.148 119.914 -0.079 0.000 2.623 118 V HA 0.678 4.798 4.120 0.000 0.000 0.304 118 V C 0.302 176.359 176.094 -0.061 0.000 1.054 118 V CA -0.643 61.621 62.300 -0.060 0.000 0.882 118 V CB 1.520 33.278 31.823 -0.108 0.000 1.002 118 V HN 1.341 nan 8.190 nan 0.000 0.424 119 A N 6.596 129.399 122.820 -0.028 0.000 2.362 119 A HA 0.723 5.043 4.320 0.000 0.000 0.276 119 A C -0.401 177.171 177.584 -0.019 0.000 1.153 119 A CA -0.181 51.843 52.037 -0.022 0.000 0.813 119 A CB -0.011 18.985 19.000 -0.006 0.000 1.081 119 A HN 0.600 nan 8.150 nan 0.000 0.507 120 I N 3.794 124.350 120.570 -0.023 0.000 2.354 120 I HA 0.217 4.387 4.170 0.000 0.000 0.286 120 I C 0.454 176.577 176.117 0.010 0.000 1.007 120 I CA -0.436 60.857 61.300 -0.012 0.000 1.167 120 I CB 1.069 39.053 38.000 -0.027 0.000 1.320 120 I HN 0.814 nan 8.210 nan 0.000 0.458 121 K N 5.042 125.457 120.400 0.025 0.000 2.185 121 K HA 0.705 5.025 4.320 0.000 0.000 0.271 121 K C 0.041 176.680 176.600 0.065 0.000 1.013 121 K CA -0.547 55.763 56.287 0.039 0.000 0.943 121 K CB 1.516 34.039 32.500 0.040 0.000 0.998 121 K HN 0.524 nan 8.250 nan 0.000 0.468 122 A N 1.573 124.437 122.820 0.073 0.000 2.547 122 A HA 0.346 4.666 4.320 0.000 0.000 0.233 122 A C 1.308 178.987 177.584 0.158 0.000 1.067 122 A CA 0.765 52.869 52.037 0.112 0.000 0.763 122 A CB -0.935 18.120 19.000 0.092 0.000 1.007 122 A HN 1.360 nan 8.150 nan 0.000 0.506 123 G N 0.060 109.017 108.800 0.263 0.000 2.176 123 G HA2 -0.124 3.836 3.960 0.000 0.000 0.253 123 G HA3 -0.124 3.836 3.960 0.000 0.000 0.253 123 G C 0.476 175.628 174.900 0.420 0.000 0.979 123 G CA 1.029 46.345 45.100 0.360 0.000 0.641 123 G HN 2.235 nan 8.290 nan 0.000 0.530 124 S N -0.668 115.212 115.700 0.300 0.000 2.704 124 S HA 0.828 5.298 4.470 0.000 0.000 0.305 124 S C -0.213 174.318 174.600 -0.115 0.000 1.107 124 S CA -0.820 57.489 58.200 0.182 0.000 0.993 124 S CB 2.524 65.774 63.200 0.084 0.000 1.110 124 S HN 1.165 nan 8.310 nan 0.000 0.534 125 L N 1.323 122.327 121.223 -0.364 0.000 2.349 125 L HA 0.485 4.825 4.340 0.000 0.000 0.275 125 L C 0.318 177.032 176.870 -0.260 0.000 1.115 125 L CA 0.083 54.534 54.840 -0.647 0.000 0.820 125 L CB 0.086 41.841 42.059 -0.507 0.000 1.135 125 L HN 0.901 nan 8.230 nan 0.000 0.445 126 I N 3.234 123.684 120.570 -0.201 0.000 3.194 126 I HA 0.373 4.543 4.170 0.000 0.000 0.271 126 I C 0.493 176.702 176.117 0.153 0.000 1.150 126 I CA 0.470 61.768 61.300 -0.003 0.000 1.440 126 I CB 0.182 38.200 38.000 0.031 0.000 1.276 126 I HN 0.692 nan 8.210 nan 0.000 0.457 127 A N 0.186 123.073 122.820 0.113 0.000 2.594 127 A HA 0.689 5.009 4.320 0.000 0.000 0.295 127 A C -1.412 176.253 177.584 0.135 0.000 1.071 127 A CA -0.353 51.808 52.037 0.206 0.000 0.685 127 A CB 1.562 20.738 19.000 0.293 0.000 1.285 127 A HN -0.152 nan 8.150 nan 0.000 0.405 128 V N 1.997 121.996 119.914 0.142 0.000 2.357 128 V HA 0.464 4.585 4.120 0.000 0.000 0.284 128 V C -0.557 175.633 176.094 0.160 0.000 1.018 128 V CA -0.188 62.190 62.300 0.130 0.000 0.841 128 V CB 0.944 32.813 31.823 0.078 0.000 0.991 128 V HN 0.656 nan 8.190 nan 0.000 0.437 129 L N 6.238 127.584 121.223 0.205 0.000 2.319 129 L HA 0.597 4.937 4.340 0.000 0.000 0.281 129 L C -0.452 176.460 176.870 0.071 0.000 1.005 129 L CA -0.443 54.523 54.840 0.211 0.000 0.828 129 L CB 1.776 44.060 42.059 0.376 0.000 1.227 129 L HN 0.484 nan 8.230 nan 0.000 0.415 130 I N 4.419 124.982 120.570 -0.011 0.000 2.352 130 I HA 0.265 4.435 4.170 0.000 0.000 0.290 130 I C -0.472 175.483 176.117 -0.271 0.000 1.036 130 I CA -0.384 60.832 61.300 -0.140 0.000 1.336 130 I CB 1.130 39.062 38.000 -0.113 0.000 1.407 130 I HN 0.356 nan 8.210 nan 0.000 0.497 131 L N 7.063 127.945 121.223 -0.568 0.000 2.334 131 L HA 0.560 4.900 4.340 0.000 0.000 0.276 131 L C -0.052 176.308 176.870 -0.851 0.000 1.014 131 L CA -0.328 54.048 54.840 -0.772 0.000 0.815 131 L CB 1.671 42.972 42.059 -1.263 0.000 1.268 131 L HN 0.505 nan 8.230 nan 0.000 0.428 132 R N 1.999 122.148 120.500 -0.585 0.000 2.534 132 R HA 0.525 4.865 4.340 0.000 0.000 0.301 132 R C -1.180 174.843 176.300 -0.462 0.000 0.961 132 R CA -0.542 55.265 56.100 -0.488 0.000 0.871 132 R CB 1.440 31.562 30.300 -0.297 0.000 1.170 132 R HN 0.715 nan 8.270 nan 0.000 0.446 133 Q N 2.607 122.072 119.800 -0.558 0.000 2.333 133 Q HA 0.430 4.770 4.340 0.000 0.000 0.267 133 Q C -1.410 174.408 176.000 -0.302 0.000 1.012 133 Q CA -0.591 54.918 55.803 -0.491 0.000 0.824 133 Q CB 2.037 30.359 28.738 -0.692 0.000 1.290 133 Q HN 0.799 nan 8.270 nan 0.000 0.449 134 T N 0.379 114.891 114.554 -0.070 0.000 2.883 134 T HA 0.685 5.035 4.350 0.000 0.000 0.296 134 T C -0.771 174.072 174.700 0.237 0.000 1.117 134 T CA -0.940 61.214 62.100 0.089 0.000 1.006 134 T CB 1.388 70.305 68.868 0.081 0.000 1.191 134 T HN 0.802 nan 8.240 nan 0.000 0.508 135 N N -0.650 118.219 118.700 0.281 0.000 2.629 135 N HA 0.449 5.189 4.740 0.000 0.000 0.279 135 N C -0.156 175.584 175.510 0.383 0.000 1.344 135 N CA -0.981 52.251 53.050 0.302 0.000 0.789 135 N CB 0.886 39.514 38.487 0.234 0.000 1.508 135 N HN 0.637 nan 8.380 nan 0.000 0.516 136 N N -0.997 117.922 118.700 0.365 0.000 2.295 136 N HA 0.010 4.750 4.740 0.000 0.000 0.221 136 N C -0.361 175.304 175.510 0.259 0.000 1.129 136 N CA -0.214 53.039 53.050 0.338 0.000 0.836 136 N CB -0.411 38.287 38.487 0.352 0.000 1.040 136 N HN 0.737 nan 8.380 nan 0.000 0.494 137 Y N 0.816 121.186 120.300 0.116 0.000 2.664 137 Y HA 0.304 4.854 4.550 0.000 0.000 0.278 137 Y C -0.071 175.869 175.900 0.068 0.000 1.130 137 Y CA 0.114 58.262 58.100 0.080 0.000 1.260 137 Y CB 0.215 38.715 38.460 0.068 0.000 1.369 137 Y HN 0.162 nan 8.280 nan 0.000 0.499 138 N N -0.753 117.959 118.700 0.020 0.000 2.966 138 N HA 0.240 4.980 4.740 0.000 0.000 0.314 138 N C -0.341 175.187 175.510 0.030 0.000 1.397 138 N CA -0.115 52.889 53.050 -0.077 0.000 0.776 138 N CB 0.934 39.417 38.487 -0.008 0.000 1.576 138 N HN -0.014 nan 8.380 nan 0.000 0.592 139 S N -2.448 113.261 115.700 0.016 0.000 2.574 139 S HA 0.220 4.690 4.470 0.000 0.000 0.242 139 S C -0.617 174.017 174.600 0.057 0.000 0.982 139 S CA -0.682 57.535 58.200 0.029 0.000 0.977 139 S CB -0.759 62.441 63.200 0.001 0.000 0.814 139 S HN 0.471 nan 8.310 nan 0.000 0.464 140 D N 3.980 124.438 120.400 0.096 0.000 2.399 140 D HA 0.287 4.927 4.640 0.000 0.000 0.241 140 D C -0.236 176.152 176.300 0.147 0.000 1.133 140 D CA 0.569 54.648 54.000 0.132 0.000 0.890 140 D CB 0.714 41.620 40.800 0.177 0.000 1.201 140 D HN 0.606 nan 8.370 nan 0.000 0.432 141 D N 0.394 120.883 120.400 0.149 0.000 2.990 141 D HA 0.388 5.028 4.640 0.000 0.000 0.227 141 D C -1.038 175.374 176.300 0.188 0.000 1.249 141 D CA -0.715 53.347 54.000 0.104 0.000 0.891 141 D CB 0.831 41.639 40.800 0.013 0.000 1.647 141 D HN 0.279 nan 8.370 nan 0.000 0.530 142 F N -1.026 118.961 119.950 0.063 0.000 2.603 142 F HA 0.661 5.188 4.527 0.000 0.000 0.317 142 F C -0.808 175.024 175.800 0.053 0.000 1.066 142 F CA -0.956 57.090 58.000 0.078 0.000 0.941 142 F CB 1.829 40.905 39.000 0.126 0.000 1.291 142 F HN 0.163 nan 8.300 nan 0.000 0.472 143 Q N 1.780 121.685 119.800 0.175 0.000 2.345 143 Q HA 0.669 5.009 4.340 0.000 0.000 0.268 143 Q C -1.657 174.453 176.000 0.183 0.000 1.054 143 Q CA -0.968 54.802 55.803 -0.055 0.000 0.835 143 Q CB 3.072 31.764 28.738 -0.077 0.000 1.339 143 Q HN 0.714 nan 8.270 nan 0.000 0.447 144 F N -1.957 117.998 119.950 0.009 0.000 2.645 144 F HA 0.735 5.262 4.527 0.000 0.000 0.310 144 F C -1.344 174.434 175.800 -0.037 0.000 1.102 144 F CA -1.260 56.770 58.000 0.049 0.000 0.952 144 F CB 0.680 39.760 39.000 0.133 0.000 1.326 144 F HN 0.172 nan 8.300 nan 0.000 0.456 145 V N 1.592 121.654 119.914 0.246 0.000 2.483 145 V HA 0.315 4.435 4.120 0.000 0.000 0.295 145 V C -1.310 175.037 176.094 0.423 0.000 1.035 145 V CA -0.473 61.936 62.300 0.181 0.000 0.896 145 V CB 1.658 33.574 31.823 0.156 0.000 0.986 145 V HN 0.708 nan 8.190 nan 0.000 0.447 146 W N 3.058 124.440 121.300 0.137 0.000 2.318 146 W HA 0.470 5.130 4.660 0.000 0.000 0.315 146 W C 0.085 176.664 176.519 0.098 0.000 1.033 146 W CA -1.620 55.790 57.345 0.108 0.000 1.275 146 W CB 0.535 30.016 29.460 0.034 0.000 1.250 146 W HN 0.538 nan 8.180 nan 0.000 0.421 147 N N 3.629 122.510 118.700 0.302 0.000 2.406 147 N HA 0.179 4.919 4.740 0.000 0.000 0.251 147 N C -0.349 175.252 175.510 0.151 0.000 1.069 147 N CA -0.403 52.766 53.050 0.199 0.000 0.947 147 N CB 0.963 39.604 38.487 0.257 0.000 1.111 147 N HN 0.037 nan 8.380 nan 0.000 0.497 148 I N 3.835 124.444 120.570 0.065 0.000 2.322 148 I HA 0.108 4.278 4.170 0.000 0.000 0.292 148 I C -0.319 175.720 176.117 -0.129 0.000 1.060 148 I CA -0.249 61.069 61.300 0.030 0.000 1.309 148 I CB -0.819 37.238 38.000 0.095 0.000 1.415 148 I HN 0.414 nan 8.210 nan 0.000 0.492 149 Y N 3.928 124.078 120.300 -0.252 0.000 2.360 149 Y HA 0.557 5.107 4.550 0.000 0.000 0.337 149 Y C 0.752 176.552 175.900 -0.167 0.000 1.039 149 Y CA -0.693 57.206 58.100 -0.335 0.000 1.109 149 Y CB 1.675 39.582 38.460 -0.922 0.000 1.201 149 Y HN 0.647 nan 8.280 nan 0.000 0.458 150 A N 2.567 125.431 122.820 0.072 0.000 2.440 150 A HA 0.202 4.522 4.320 0.000 0.000 0.251 150 A C 0.353 178.067 177.584 0.216 0.000 1.089 150 A CA -0.480 51.623 52.037 0.109 0.000 0.779 150 A CB -0.127 18.912 19.000 0.065 0.000 1.022 150 A HN 0.851 nan 8.150 nan 0.000 0.492 151 N N 1.300 120.122 118.700 0.205 0.000 2.338 151 N HA 0.100 4.840 4.740 0.000 0.000 0.251 151 N C -0.885 174.690 175.510 0.109 0.000 1.199 151 N CA -0.492 52.684 53.050 0.209 0.000 0.879 151 N CB 0.107 38.728 38.487 0.224 0.000 1.159 151 N HN 0.585 nan 8.380 nan 0.000 0.514 152 N N -0.845 117.907 118.700 0.087 0.000 2.446 152 N HA 0.130 4.870 4.740 0.000 0.000 0.272 152 N C -1.909 173.626 175.510 0.042 0.000 1.127 152 N CA -0.421 52.661 53.050 0.053 0.000 0.896 152 N CB 0.997 39.508 38.487 0.040 0.000 1.658 152 N HN -0.201 nan 8.380 nan 0.000 0.483 153 D N 0.413 120.831 120.400 0.031 0.000 2.458 153 D HA 0.394 5.034 4.640 0.000 0.000 0.243 153 D C -0.262 176.043 176.300 0.009 0.000 1.146 153 D CA 0.434 54.447 54.000 0.021 0.000 0.877 153 D CB 1.122 41.932 40.800 0.016 0.000 1.176 153 D HN 0.290 nan 8.370 nan 0.000 0.461 154 V N 2.305 122.219 119.914 0.000 0.000 3.120 154 V HA 0.310 4.430 4.120 0.000 0.000 0.303 154 V C -0.772 175.306 176.094 -0.028 0.000 1.238 154 V CA -0.815 61.477 62.300 -0.014 0.000 1.008 154 V CB 2.741 34.553 31.823 -0.017 0.000 1.064 154 V HN 0.223 nan 8.190 nan 0.000 0.434 155 V N 4.068 123.960 119.914 -0.036 0.000 2.326 155 V HA 0.376 4.496 4.120 0.000 0.000 0.281 155 V C -0.203 175.845 176.094 -0.076 0.000 1.015 155 V CA -0.613 61.656 62.300 -0.051 0.000 0.823 155 V CB 1.755 33.554 31.823 -0.039 0.000 1.009 155 V HN 0.591 nan 8.190 nan 0.000 0.436 156 V N 8.705 128.551 119.914 -0.114 0.000 2.470 156 V HA 0.212 4.332 4.120 0.000 0.000 0.276 156 V C -1.990 174.004 176.094 -0.166 0.000 1.040 156 V CA -1.398 60.806 62.300 -0.159 0.000 1.008 156 V CB 1.098 32.775 31.823 -0.244 0.000 0.990 156 V HN 0.702 nan 8.190 nan 0.000 0.477 157 P HA 0.227 nan 4.420 nan 0.000 0.271 157 P C 0.419 177.640 177.300 -0.131 0.000 1.216 157 P CA 0.038 63.069 63.100 -0.116 0.000 0.776 157 P CB 0.733 32.378 31.700 -0.093 0.000 0.881 158 T N 0.092 114.592 114.554 -0.090 0.000 3.003 158 T HA 0.321 4.671 4.350 0.000 0.000 0.261 158 T C 0.675 175.396 174.700 0.035 0.000 1.003 158 T CA 0.178 62.256 62.100 -0.037 0.000 0.917 158 T CB 0.276 69.157 68.868 0.023 0.000 1.084 158 T HN 0.555 nan 8.240 nan 0.000 0.522 159 G N -0.452 108.348 108.800 0.001 0.000 3.251 159 G HA2 0.549 4.509 3.960 0.000 0.000 0.248 159 G HA3 0.549 4.509 3.960 0.000 0.000 0.248 159 G C 0.786 175.715 174.900 0.049 0.000 1.320 159 G CA 0.032 45.155 45.100 0.039 0.000 0.982 159 G HN 0.052 nan 8.290 nan 0.000 0.575 160 G N -1.591 107.288 108.800 0.131 0.000 2.939 160 G HA2 0.303 4.263 3.960 0.000 0.000 0.210 160 G HA3 0.303 4.263 3.960 0.000 0.000 0.210 160 G C 0.240 175.131 174.900 -0.015 0.000 1.160 160 G CA 0.613 45.779 45.100 0.111 0.000 0.770 160 G HN 0.655 nan 8.290 nan 0.000 0.543 161 c N -0.647 117.877 118.600 -0.126 0.000 2.889 161 c HA 0.769 5.339 4.570 0.000 0.000 0.307 161 c C -0.886 172.924 174.090 -0.468 0.000 1.251 161 c CA -1.036 55.094 56.329 -0.331 0.000 1.593 161 c CB 2.174 44.494 42.510 -0.316 0.000 2.104 161 c HN 0.275 nan 8.230 nan 0.000 0.476 162 D N -0.421 119.531 120.400 -0.746 0.000 2.531 162 D HA 0.744 5.384 4.640 0.000 0.000 0.244 162 D C -1.161 174.836 176.300 -0.504 0.000 1.090 162 D CA -0.121 53.519 54.000 -0.599 0.000 0.989 162 D CB 2.346 42.836 40.800 -0.517 0.000 1.433 162 D HN 0.544 nan 8.370 nan 0.000 0.492 163 V N -0.728 119.049 119.914 -0.229 0.000 2.864 163 V HA 0.509 4.629 4.120 0.000 0.000 0.314 163 V C 1.249 177.364 176.094 0.035 0.000 1.073 163 V CA -0.090 62.148 62.300 -0.102 0.000 0.956 163 V CB 1.224 32.997 31.823 -0.083 0.000 1.023 163 V HN 0.640 nan 8.190 nan 0.000 0.435 164 S N 1.649 117.384 115.700 0.058 0.000 2.400 164 S HA 0.254 4.724 4.470 0.000 0.000 0.232 164 S C 0.834 175.451 174.600 0.028 0.000 1.025 164 S CA 0.900 59.133 58.200 0.055 0.000 0.993 164 S CB -0.354 62.868 63.200 0.037 0.000 0.808 164 S HN 2.153 nan 8.310 nan 0.000 0.478 165 A N -0.129 122.700 122.820 0.016 0.000 2.612 165 A HA 0.743 5.063 4.320 0.000 0.000 0.293 165 A C 0.304 177.888 177.584 0.000 0.000 1.075 165 A CA -0.906 51.134 52.037 0.005 0.000 0.680 165 A CB 0.854 19.853 19.000 -0.001 0.000 1.279 165 A HN 0.109 nan 8.150 nan 0.000 0.411 166 R N -0.036 120.461 120.500 -0.006 0.000 2.308 166 R HA 0.181 4.521 4.340 0.000 0.000 0.202 166 R C -0.949 175.341 176.300 -0.018 0.000 0.898 166 R CA 0.338 56.433 56.100 -0.008 0.000 1.046 166 R CB 0.487 30.781 30.300 -0.011 0.000 1.026 166 R HN 0.685 nan 8.270 nan 0.000 0.512 167 D N 0.535 120.923 120.400 -0.019 0.000 2.863 167 D HA 0.278 4.918 4.640 0.000 0.000 0.245 167 D C -1.122 175.162 176.300 -0.028 0.000 1.211 167 D CA -0.317 53.666 54.000 -0.027 0.000 0.888 167 D CB 3.187 43.974 40.800 -0.022 0.000 1.483 167 D HN -0.261 nan 8.370 nan 0.000 0.533 168 V N 1.879 121.770 119.914 -0.038 0.000 2.524 168 V HA 0.315 4.435 4.120 0.000 0.000 0.297 168 V C 0.153 176.222 176.094 -0.042 0.000 1.035 168 V CA -0.560 61.718 62.300 -0.037 0.000 0.867 168 V CB 2.005 33.804 31.823 -0.041 0.000 1.004 168 V HN 0.453 nan 8.190 nan 0.000 0.426 169 T N 4.264 118.799 114.554 -0.032 0.000 2.837 169 T HA 0.618 4.968 4.350 0.000 0.000 0.285 169 T C -0.533 174.150 174.700 -0.029 0.000 0.984 169 T CA -0.180 61.902 62.100 -0.031 0.000 1.049 169 T CB 1.712 70.567 68.868 -0.020 0.000 0.947 169 T HN 0.451 nan 8.240 nan 0.000 0.472 170 V N 3.296 123.189 119.914 -0.035 0.000 2.789 170 V HA 0.637 4.757 4.120 0.000 0.000 0.311 170 V C -0.727 175.349 176.094 -0.029 0.000 1.073 170 V CA -0.495 61.785 62.300 -0.033 0.000 0.921 170 V CB 2.663 34.459 31.823 -0.046 0.000 1.009 170 V HN 0.978 nan 8.190 nan 0.000 0.426 171 T N 7.173 121.717 114.554 -0.017 0.000 2.791 171 T HA 0.542 4.892 4.350 0.000 0.000 0.288 171 T C -0.234 174.467 174.700 0.001 0.000 0.999 171 T CA -0.238 61.861 62.100 -0.002 0.000 0.952 171 T CB 0.935 69.812 68.868 0.016 0.000 0.938 171 T HN 0.483 nan 8.240 nan 0.000 0.444 172 L N 5.115 126.332 121.223 -0.010 0.000 2.464 172 L HA 0.331 4.671 4.340 0.000 0.000 0.264 172 L C -1.327 175.614 176.870 0.117 0.000 1.199 172 L CA -1.652 53.194 54.840 0.010 0.000 0.818 172 L CB 0.148 42.126 42.059 -0.135 0.000 1.102 172 L HN 0.398 nan 8.230 nan 0.000 0.473 173 P HA 0.036 nan 4.420 nan 0.000 0.274 173 P C -0.919 176.525 177.300 0.240 0.000 1.256 173 P CA -0.438 62.755 63.100 0.154 0.000 0.795 173 P CB 0.498 32.264 31.700 0.110 0.000 1.038 174 D N -0.180 120.311 120.400 0.152 0.000 2.977 174 D HA 0.080 4.720 4.640 0.000 0.000 0.241 174 D C 0.145 176.496 176.300 0.086 0.000 1.206 174 D CA 0.374 54.451 54.000 0.129 0.000 0.902 174 D CB -1.431 39.417 40.800 0.080 0.000 1.131 174 D HN 0.339 nan 8.370 nan 0.000 0.447 175 Y N 0.320 120.509 120.300 -0.185 0.000 2.535 175 Y HA -0.232 4.318 4.550 0.000 0.000 0.023 175 Y C -1.855 173.940 175.900 -0.174 0.000 1.731 175 Y CA -1.081 56.733 58.100 -0.477 0.000 1.399 175 Y CB -0.243 37.834 38.460 -0.638 0.000 2.046 175 Y HN 0.158 nan 8.280 nan 0.000 0.258 176 P HA 0.280 nan 4.420 nan 0.000 0.241 176 P C 0.478 177.611 177.300 -0.278 0.000 1.783 176 P CA 0.806 63.303 63.100 -1.006 0.000 1.052 176 P CB 0.176 31.352 31.700 -0.873 0.000 1.594 177 G N 0.817 109.597 108.800 -0.032 0.000 2.489 177 G HA2 0.460 4.420 3.960 0.000 0.000 0.271 177 G HA3 0.460 4.420 3.960 0.000 0.000 0.271 177 G C -0.421 174.540 174.900 0.100 0.000 1.427 177 G CA -0.143 44.988 45.100 0.051 0.000 1.057 177 G HN 0.410 nan 8.290 nan 0.000 0.532 178 S N -2.587 113.142 115.700 0.047 0.000 2.607 178 S HA 0.694 5.164 4.470 0.000 0.000 0.273 178 S C -0.988 173.611 174.600 -0.003 0.000 1.148 178 S CA -0.178 58.024 58.200 0.003 0.000 0.833 178 S CB 1.647 64.845 63.200 -0.004 0.000 1.130 178 S HN 1.740 nan 8.310 nan 0.000 0.470 179 V N -1.838 118.061 119.914 -0.026 0.000 2.808 179 V HA 0.826 4.946 4.120 0.000 0.000 0.308 179 V C -3.075 173.006 176.094 -0.021 0.000 1.099 179 V CA -2.362 59.927 62.300 -0.018 0.000 0.920 179 V CB 1.678 33.489 31.823 -0.021 0.000 1.014 179 V HN 0.868 nan 8.190 nan 0.000 0.425 180 P HA 0.462 nan 4.420 nan 0.000 0.280 180 P C -0.511 176.779 177.300 -0.017 0.000 1.244 180 P CA -0.131 62.963 63.100 -0.010 0.000 0.784 180 P CB 1.247 32.946 31.700 -0.002 0.000 0.913 181 I N 5.570 126.126 120.570 -0.022 0.000 2.325 181 I HA 0.186 4.356 4.170 0.000 0.000 0.291 181 I C -1.667 174.434 176.117 -0.026 0.000 1.019 181 I CA -2.143 59.138 61.300 -0.032 0.000 1.302 181 I CB 1.099 39.069 38.000 -0.049 0.000 1.401 181 I HN 0.152 nan 8.210 nan 0.000 0.485 182 P HA 0.316 nan 4.420 nan 0.000 0.274 182 P C -0.919 176.371 177.300 -0.017 0.000 1.470 182 P CA -0.113 62.978 63.100 -0.015 0.000 1.001 182 P CB 0.844 32.537 31.700 -0.011 0.000 1.332 183 L N 3.594 124.808 121.223 -0.016 0.000 2.596 183 L HA 0.393 4.733 4.340 0.000 0.000 0.265 183 L C -0.539 176.336 176.870 0.008 0.000 0.962 183 L CA -0.115 54.718 54.840 -0.012 0.000 0.891 183 L CB 2.211 44.243 42.059 -0.046 0.000 1.248 183 L HN 0.316 nan 8.230 nan 0.000 0.410 184 T N 0.995 115.567 114.554 0.030 0.000 2.924 184 T HA 0.838 5.188 4.350 0.000 0.000 0.291 184 T C -0.635 174.100 174.700 0.058 0.000 1.045 184 T CA -0.755 61.376 62.100 0.051 0.000 1.015 184 T CB 2.358 71.256 68.868 0.051 0.000 1.103 184 T HN 0.191 nan 8.240 nan 0.000 0.496 185 V N 2.310 122.258 119.914 0.057 0.000 2.709 185 V HA 0.704 4.824 4.120 0.000 0.000 0.308 185 V C -1.178 174.957 176.094 0.068 0.000 1.062 185 V CA -1.185 61.092 62.300 -0.038 0.000 0.901 185 V CB 1.269 32.980 31.823 -0.186 0.000 1.003 185 V HN 1.097 nan 8.190 nan 0.000 0.425 186 Y N 1.109 121.349 120.300 -0.101 0.000 2.576 186 Y HA 0.894 5.444 4.550 0.000 0.000 0.346 186 Y C -0.719 175.146 175.900 -0.058 0.000 1.018 186 Y CA -1.093 56.974 58.100 -0.055 0.000 1.050 186 Y CB 1.654 40.092 38.460 -0.037 0.000 1.280 186 Y HN 0.555 nan 8.280 nan 0.000 0.474 187 c N 1.781 120.377 118.600 -0.006 0.000 2.507 187 c HA 0.727 5.297 4.570 0.000 0.000 0.319 187 c C 1.526 175.660 174.090 0.073 0.000 1.208 187 c CA -0.025 56.268 56.329 -0.060 0.000 1.619 187 c CB 1.246 43.762 42.510 0.009 0.000 2.230 187 c HN 1.144 nan 8.230 nan 0.000 0.492 188 A N 1.913 124.759 122.820 0.044 0.000 1.940 188 A HA -0.091 4.229 4.320 0.000 0.000 0.219 188 A C 0.945 178.569 177.584 0.065 0.000 1.176 188 A CA 1.670 53.760 52.037 0.088 0.000 0.631 188 A CB -0.078 18.960 19.000 0.063 0.000 0.814 188 A HN 0.844 nan 8.150 nan 0.000 0.446 189 K N -0.493 119.933 120.400 0.042 0.000 2.435 189 K HA 0.441 4.761 4.320 0.000 0.000 0.251 189 K C -0.616 175.999 176.600 0.026 0.000 0.954 189 K CA -0.337 55.966 56.287 0.027 0.000 0.820 189 K CB 1.716 34.220 32.500 0.006 0.000 1.292 189 K HN 0.018 nan 8.250 nan 0.000 0.436 190 S N 2.406 118.119 115.700 0.021 0.000 2.555 190 S HA 0.021 4.491 4.470 0.000 0.000 0.293 190 S C -0.627 173.979 174.600 0.011 0.000 1.248 190 S CA 0.029 58.244 58.200 0.025 0.000 1.096 190 S CB 0.089 63.301 63.200 0.020 0.000 0.881 190 S HN 0.479 nan 8.310 nan 0.000 0.498 191 Q N 3.115 122.939 119.800 0.040 0.000 2.416 191 Q HA 0.400 4.740 4.340 0.000 0.000 0.279 191 Q C -0.921 175.137 176.000 0.097 0.000 1.101 191 Q CA -0.922 54.906 55.803 0.042 0.000 0.830 191 Q CB 1.132 29.954 28.738 0.142 0.000 1.402 191 Q HN 0.622 nan 8.270 nan 0.000 0.445 192 N N 1.523 120.293 118.700 0.116 0.000 2.767 192 N HA 0.305 5.045 4.740 0.000 0.000 0.238 192 N C -0.506 175.141 175.510 0.228 0.000 1.083 192 N CA 0.014 53.147 53.050 0.139 0.000 0.964 192 N CB 0.368 38.911 38.487 0.094 0.000 1.252 192 N HN 0.353 nan 8.380 nan 0.000 0.512 193 L N 0.423 121.773 121.223 0.212 0.000 2.421 193 L HA 0.693 5.033 4.340 0.000 0.000 0.263 193 L C 0.948 177.939 176.870 0.201 0.000 1.122 193 L CA -0.474 54.508 54.840 0.236 0.000 0.804 193 L CB 1.242 43.442 42.059 0.235 0.000 1.150 193 L HN 0.418 nan 8.230 nan 0.000 0.457 194 G N 0.846 109.780 108.800 0.223 0.000 2.703 194 G HA2 0.509 4.469 3.960 0.000 0.000 0.294 194 G HA3 0.509 4.469 3.960 0.000 0.000 0.294 194 G C -2.143 172.863 174.900 0.176 0.000 1.451 194 G CA -0.427 44.753 45.100 0.133 0.000 0.869 194 G HN 0.520 nan 8.290 nan 0.000 0.516 195 Y N -0.543 119.756 120.300 -0.001 0.000 2.545 195 Y HA 0.856 5.406 4.550 0.000 0.000 0.348 195 Y C -1.006 174.863 175.900 -0.053 0.000 1.002 195 Y CA -2.082 55.894 58.100 -0.206 0.000 1.039 195 Y CB 1.782 39.875 38.460 -0.612 0.000 1.271 195 Y HN 0.933 nan 8.280 nan 0.000 0.467 196 Y N 0.916 121.211 120.300 -0.007 0.000 2.512 196 Y HA 0.816 5.366 4.550 0.000 0.000 0.348 196 Y C -1.678 174.251 175.900 0.048 0.000 0.990 196 Y CA -1.858 56.242 58.100 -0.000 0.000 1.033 196 Y CB 1.276 39.720 38.460 -0.026 0.000 1.259 196 Y HN 0.734 nan 8.280 nan 0.000 0.461 197 L N 3.131 124.463 121.223 0.181 0.000 2.431 197 L HA 0.828 5.168 4.340 0.000 0.000 0.260 197 L C -0.133 176.861 176.870 0.206 0.000 1.098 197 L CA -0.835 54.072 54.840 0.112 0.000 0.800 197 L CB 1.744 43.941 42.059 0.231 0.000 1.210 197 L HN 0.963 nan 8.230 nan 0.000 0.465 198 S N -0.755 115.026 115.700 0.135 0.000 2.552 198 S HA 0.913 5.383 4.470 0.000 0.000 0.272 198 S C -0.643 174.042 174.600 0.143 0.000 1.150 198 S CA -0.173 58.146 58.200 0.199 0.000 0.849 198 S CB 1.961 65.241 63.200 0.133 0.000 1.113 198 S HN 1.230 nan 8.310 nan 0.000 0.458 199 G N 0.415 109.362 108.800 0.246 0.000 2.356 199 G HA2 0.403 4.363 3.960 0.000 0.000 0.288 199 G HA3 0.403 4.363 3.960 0.000 0.000 0.288 199 G C -1.163 173.908 174.900 0.285 0.000 1.302 199 G CA -0.383 44.838 45.100 0.201 0.000 0.887 199 G HN 0.991 nan 8.290 nan 0.000 0.521 200 T N 0.890 115.589 114.554 0.243 0.000 2.832 200 T HA 0.591 4.941 4.350 0.000 0.000 0.296 200 T C 0.102 174.924 174.700 0.203 0.000 0.968 200 T CA 0.450 62.657 62.100 0.178 0.000 1.107 200 T CB 1.399 70.335 68.868 0.114 0.000 0.916 200 T HN 0.664 nan 8.240 nan 0.000 0.517 201 T N 1.045 115.638 114.554 0.065 0.000 2.885 201 T HA 0.608 4.958 4.350 0.000 0.000 0.285 201 T C 0.979 175.660 174.700 -0.033 0.000 1.019 201 T CA -0.321 61.741 62.100 -0.063 0.000 1.010 201 T CB 1.239 69.997 68.868 -0.183 0.000 1.022 201 T HN 0.590 nan 8.240 nan 0.000 0.466 202 A N 2.935 125.728 122.820 -0.045 0.000 1.901 202 A HA 0.243 4.563 4.320 0.000 0.000 0.210 202 A C 0.878 178.444 177.584 -0.030 0.000 1.208 202 A CA 0.445 52.472 52.037 -0.018 0.000 0.644 202 A CB -0.335 18.665 19.000 0.001 0.000 0.863 202 A HN 0.875 nan 8.150 nan 0.000 0.454 203 D N -0.578 119.791 120.400 -0.051 0.000 2.398 203 D HA 0.431 5.071 4.640 0.000 0.000 0.247 203 D C 0.992 177.265 176.300 -0.046 0.000 1.227 203 D CA 0.207 54.181 54.000 -0.044 0.000 0.980 203 D CB 1.115 41.886 40.800 -0.048 0.000 1.106 203 D HN 0.092 nan 8.370 nan 0.000 0.493 204 A N 0.083 122.882 122.820 -0.035 0.000 1.970 204 A HA 0.126 4.446 4.320 0.000 0.000 0.216 204 A C 2.043 179.603 177.584 -0.040 0.000 1.170 204 A CA 1.361 53.379 52.037 -0.032 0.000 0.645 204 A CB -1.095 17.891 19.000 -0.022 0.000 0.816 204 A HN 0.684 nan 8.150 nan 0.000 0.447 205 G N -0.645 108.127 108.800 -0.046 0.000 2.679 205 G HA2 -0.009 3.951 3.960 0.000 0.000 0.212 205 G HA3 -0.009 3.951 3.960 0.000 0.000 0.212 205 G C 0.417 175.271 174.900 -0.077 0.000 1.137 205 G CA 0.573 45.642 45.100 -0.052 0.000 0.787 205 G HN 0.495 nan 8.290 nan 0.000 0.534 206 N N -0.605 118.035 118.700 -0.101 0.000 2.725 206 N HA -0.181 4.559 4.740 0.000 0.000 0.251 206 N C 1.363 176.729 175.510 -0.239 0.000 1.031 206 N CA 1.087 54.043 53.050 -0.155 0.000 0.720 206 N CB -1.337 37.087 38.487 -0.104 0.000 0.930 206 N HN 0.538 nan 8.380 nan 0.000 0.543 207 S N -2.208 113.346 115.700 -0.243 0.000 2.554 207 S HA 0.325 4.795 4.470 0.000 0.000 0.227 207 S C 0.470 174.863 174.600 -0.344 0.000 1.050 207 S CA -0.304 57.743 58.200 -0.255 0.000 0.927 207 S CB 0.857 63.988 63.200 -0.116 0.000 0.859 207 S HN 0.292 nan 8.310 nan 0.000 0.494 208 I N 2.566 122.950 120.570 -0.310 0.000 2.355 208 I HA 0.433 4.603 4.170 0.000 0.000 0.288 208 I C -1.148 174.821 176.117 -0.246 0.000 0.999 208 I CA -0.876 60.306 61.300 -0.196 0.000 1.163 208 I CB 1.180 39.148 38.000 -0.054 0.000 1.316 208 I HN 0.067 nan 8.210 nan 0.000 0.454 209 F N 3.708 123.669 119.950 0.018 0.000 2.412 209 F HA 0.207 4.734 4.527 0.000 0.000 0.348 209 F C 1.442 177.255 175.800 0.022 0.000 1.102 209 F CA -0.501 57.509 58.000 0.016 0.000 1.196 209 F CB 0.947 39.952 39.000 0.007 0.000 1.144 209 F HN 0.432 nan 8.300 nan 0.000 0.541 210 T N -0.307 114.358 114.554 0.185 0.000 2.900 210 T HA 0.029 4.379 4.350 0.000 0.000 0.307 210 T C 0.072 174.840 174.700 0.114 0.000 1.065 210 T CA -0.933 61.235 62.100 0.115 0.000 1.105 210 T CB 0.505 69.422 68.868 0.082 0.000 0.979 210 T HN 0.475 nan 8.240 nan 0.000 0.544 211 N N 1.318 120.071 118.700 0.088 0.000 2.405 211 N HA 0.143 4.883 4.740 0.000 0.000 0.260 211 N C 0.685 176.231 175.510 0.061 0.000 1.152 211 N CA -0.253 52.844 53.050 0.078 0.000 0.948 211 N CB 0.409 38.941 38.487 0.075 0.000 1.111 211 N HN 0.717 nan 8.380 nan 0.000 0.485 212 T N 0.925 115.513 114.554 0.057 0.000 3.069 212 T HA 0.275 4.625 4.350 0.000 0.000 0.252 212 T C 0.752 175.479 174.700 0.045 0.000 1.053 212 T CA -0.295 61.832 62.100 0.046 0.000 0.964 212 T CB -0.052 68.840 68.868 0.040 0.000 1.005 212 T HN 0.620 nan 8.240 nan 0.000 0.532 213 A N 1.250 124.100 122.820 0.050 0.000 2.565 213 A HA 0.310 4.630 4.320 0.000 0.000 0.237 213 A C 1.646 179.265 177.584 0.058 0.000 1.053 213 A CA 0.129 52.200 52.037 0.058 0.000 0.755 213 A CB 0.141 19.177 19.000 0.060 0.000 0.980 213 A HN 0.263 nan 8.150 nan 0.000 0.506 214 S N 1.262 117.013 115.700 0.085 0.000 2.412 214 S HA 0.144 4.614 4.470 0.000 0.000 0.223 214 S C 0.378 175.060 174.600 0.136 0.000 1.048 214 S CA 0.204 58.461 58.200 0.096 0.000 0.954 214 S CB -0.158 63.101 63.200 0.098 0.000 0.840 214 S HN 0.701 nan 8.310 nan 0.000 0.503 215 F N 2.162 122.121 119.950 0.015 0.000 2.415 215 F HA 0.519 5.046 4.527 0.000 0.000 0.348 215 F C 0.539 176.347 175.800 0.014 0.000 1.119 215 F CA -0.196 57.812 58.000 0.013 0.000 1.069 215 F CB 1.210 40.217 39.000 0.012 0.000 1.124 215 F HN 0.107 nan 8.300 nan 0.000 0.472 216 S N 5.446 120.685 115.700 -0.769 0.000 3.484 216 S HA -0.124 4.346 4.470 0.000 0.000 0.384 216 S C -2.599 171.819 174.600 -0.304 0.000 0.932 216 S CA -0.133 57.658 58.200 -0.682 0.000 1.293 216 S CB -1.360 61.174 63.200 -1.110 0.000 0.919 216 S HN 0.589 nan 8.310 nan 0.000 0.540 217 P HA 0.481 nan 4.420 nan 0.000 0.280 217 P C 0.309 177.569 177.300 -0.067 0.000 1.244 217 P CA -0.091 62.966 63.100 -0.072 0.000 0.784 217 P CB 0.991 32.671 31.700 -0.033 0.000 0.913 218 A N 4.153 126.949 122.820 -0.040 0.000 2.387 218 A HA 0.173 4.493 4.320 0.000 0.000 0.251 218 A C 0.278 177.844 177.584 -0.030 0.000 1.113 218 A CA 0.268 52.277 52.037 -0.046 0.000 0.794 218 A CB -0.180 18.798 19.000 -0.037 0.000 1.069 218 A HN 0.635 nan 8.150 nan 0.000 0.506 219 Q N -1.965 117.810 119.800 -0.042 0.000 2.484 219 Q HA 0.524 4.864 4.340 0.000 0.000 0.285 219 Q C 0.540 176.525 176.000 -0.025 0.000 1.097 219 Q CA -0.266 55.522 55.803 -0.025 0.000 0.802 219 Q CB 1.999 30.718 28.738 -0.031 0.000 1.444 219 Q HN 1.775 nan 8.270 nan 0.000 0.429 220 G N -0.261 108.537 108.800 -0.004 0.000 2.168 220 G HA2 -0.239 3.721 3.960 0.000 0.000 0.263 220 G HA3 -0.239 3.721 3.960 0.000 0.000 0.263 220 G C -0.246 174.674 174.900 0.034 0.000 0.977 220 G CA 0.449 45.552 45.100 0.005 0.000 0.659 220 G HN 0.343 nan 8.290 nan 0.000 0.533 221 V N -0.674 119.274 119.914 0.057 0.000 2.876 221 V HA 0.941 5.061 4.120 0.000 0.000 0.312 221 V C 0.608 176.790 176.094 0.147 0.000 1.085 221 V CA 0.042 62.421 62.300 0.130 0.000 0.945 221 V CB 2.014 33.935 31.823 0.163 0.000 1.017 221 V HN 1.046 nan 8.190 nan 0.000 0.428 222 G N 1.404 110.310 108.800 0.177 0.000 2.766 222 G HA2 0.667 4.627 3.960 0.000 0.000 0.288 222 G HA3 0.667 4.627 3.960 0.000 0.000 0.288 222 G C -1.635 173.362 174.900 0.160 0.000 1.408 222 G CA -0.601 44.591 45.100 0.154 0.000 0.852 222 G HN 0.544 nan 8.290 nan 0.000 0.487 223 V N 0.148 120.148 119.914 0.144 0.000 2.481 223 V HA 0.639 4.759 4.120 0.000 0.000 0.286 223 V C -0.025 176.185 176.094 0.193 0.000 1.042 223 V CA -0.406 61.957 62.300 0.105 0.000 0.928 223 V CB 1.351 33.209 31.823 0.059 0.000 0.986 223 V HN 0.800 nan 8.190 nan 0.000 0.462 224 Q N 3.557 123.431 119.800 0.124 0.000 2.285 224 Q HA 0.607 4.947 4.340 0.000 0.000 0.269 224 Q C -1.863 174.201 176.000 0.107 0.000 1.030 224 Q CA -0.607 55.277 55.803 0.135 0.000 0.788 224 Q CB 2.003 30.780 28.738 0.065 0.000 1.266 224 Q HN 0.724 nan 8.270 nan 0.000 0.438 225 L N 2.049 123.365 121.223 0.156 0.000 2.343 225 L HA 0.687 5.027 4.340 0.000 0.000 0.275 225 L C 0.009 176.930 176.870 0.084 0.000 1.056 225 L CA -0.583 54.321 54.840 0.107 0.000 0.804 225 L CB 1.969 44.107 42.059 0.132 0.000 1.203 225 L HN 0.613 nan 8.230 nan 0.000 0.440 226 T N 2.081 116.671 114.554 0.060 0.000 2.916 226 T HA 0.584 4.934 4.350 0.000 0.000 0.305 226 T C -1.181 173.553 174.700 0.056 0.000 1.119 226 T CA -0.747 61.384 62.100 0.052 0.000 1.008 226 T CB 1.438 70.326 68.868 0.034 0.000 1.129 226 T HN 0.769 nan 8.240 nan 0.000 0.480 227 R N 3.216 123.752 120.500 0.060 0.000 2.621 227 R HA 0.611 4.951 4.340 0.000 0.000 0.292 227 R C 0.700 177.028 176.300 0.046 0.000 0.969 227 R CA -0.323 55.815 56.100 0.064 0.000 0.887 227 R CB 0.742 31.102 30.300 0.099 0.000 1.180 227 R HN 0.892 nan 8.270 nan 0.000 0.450 228 N N 0.911 119.636 118.700 0.041 0.000 2.978 228 N HA -0.310 4.430 4.740 0.000 0.000 0.217 228 N C 0.328 175.853 175.510 0.024 0.000 0.185 228 N CA 2.341 55.409 53.050 0.031 0.000 3.809 228 N CB -1.070 37.436 38.487 0.031 0.000 0.981 228 N HN 0.898 nan 8.380 nan 0.000 0.263 229 G N -0.654 108.160 108.800 0.024 0.000 4.529 229 G HA2 0.363 4.323 3.960 0.000 0.000 0.230 229 G HA3 0.363 4.323 3.960 0.000 0.000 0.230 229 G C -1.048 173.862 174.900 0.018 0.000 3.287 229 G CA 0.189 45.300 45.100 0.019 0.000 0.646 229 G HN 0.270 nan 8.290 nan 0.000 0.205 230 T N 1.105 115.672 114.554 0.022 0.000 2.952 230 T HA 0.473 4.823 4.350 0.000 0.000 0.305 230 T C 0.196 174.911 174.700 0.024 0.000 1.064 230 T CA -0.482 61.629 62.100 0.019 0.000 1.008 230 T CB 1.961 70.838 68.868 0.015 0.000 1.078 230 T HN 0.238 nan 8.240 nan 0.000 0.459 231 I N 2.961 123.542 120.570 0.018 0.000 2.598 231 I HA 0.178 4.348 4.170 0.000 0.000 0.284 231 I C -0.037 176.094 176.117 0.022 0.000 1.140 231 I CA 0.116 61.428 61.300 0.020 0.000 1.420 231 I CB 0.303 38.307 38.000 0.006 0.000 1.387 231 I HN 0.474 nan 8.210 nan 0.000 0.553 232 I N 9.236 129.832 120.570 0.044 0.000 2.337 232 I HA 0.274 4.444 4.170 0.000 0.000 0.285 232 I C -1.955 174.197 176.117 0.058 0.000 1.041 232 I CA -1.846 59.487 61.300 0.054 0.000 1.199 232 I CB 0.830 38.886 38.000 0.094 0.000 1.370 232 I HN 0.349 nan 8.210 nan 0.000 0.470 233 P HA 0.223 nan 4.420 nan 0.000 0.274 233 P C -0.371 176.954 177.300 0.041 0.000 1.256 233 P CA -0.420 62.666 63.100 -0.023 0.000 0.795 233 P CB 0.872 32.547 31.700 -0.042 0.000 1.038 234 A N 1.234 124.059 122.820 0.008 0.000 2.386 234 A HA 0.199 4.519 4.320 0.000 0.000 0.248 234 A C 0.535 178.188 177.584 0.114 0.000 1.082 234 A CA -0.207 51.918 52.037 0.145 0.000 0.789 234 A CB -0.962 18.120 19.000 0.136 0.000 1.025 234 A HN 0.685 nan 8.150 nan 0.000 0.490 235 N N -0.254 118.567 118.700 0.203 0.000 2.725 235 N HA -0.201 4.539 4.740 0.000 0.000 0.251 235 N C -0.726 174.774 175.510 -0.017 0.000 1.031 235 N CA 1.717 54.813 53.050 0.077 0.000 0.720 235 N CB -1.269 37.216 38.487 -0.003 0.000 0.930 235 N HN 0.782 nan 8.380 nan 0.000 0.543 236 N N -0.660 118.069 118.700 0.049 0.000 2.594 236 N HA 0.175 4.915 4.740 0.000 0.000 0.280 236 N C -1.436 174.073 175.510 -0.001 0.000 1.156 236 N CA -0.336 52.712 53.050 -0.004 0.000 0.831 236 N CB 0.805 39.290 38.487 -0.003 0.000 1.379 236 N HN 0.009 nan 8.380 nan 0.000 0.536 237 T N 2.275 116.812 114.554 -0.030 0.000 2.765 237 T HA 0.083 4.433 4.350 0.000 0.000 0.284 237 T C 0.506 175.120 174.700 -0.143 0.000 0.946 237 T CA -0.126 61.949 62.100 -0.042 0.000 1.185 237 T CB 0.070 68.924 68.868 -0.024 0.000 0.887 237 T HN 0.157 nan 8.240 nan 0.000 0.532 238 V N 3.639 123.358 119.914 -0.325 0.000 2.811 238 V HA 0.309 4.429 4.120 0.000 0.000 0.302 238 V C 0.692 176.553 176.094 -0.387 0.000 1.063 238 V CA -0.351 61.682 62.300 -0.444 0.000 1.088 238 V CB 1.667 32.984 31.823 -0.843 0.000 0.982 238 V HN 0.864 nan 8.190 nan 0.000 0.485 239 S N 3.063 118.642 115.700 -0.202 0.000 2.498 239 S HA 0.522 4.992 4.470 0.000 0.000 0.317 239 S C 0.364 174.963 174.600 -0.001 0.000 1.090 239 S CA -0.713 57.444 58.200 -0.072 0.000 1.089 239 S CB 0.850 64.035 63.200 -0.025 0.000 0.997 239 S HN 0.597 nan 8.310 nan 0.000 0.470 240 L N 4.636 125.906 121.223 0.079 0.000 2.558 240 L HA 0.295 4.635 4.340 0.000 0.000 0.225 240 L C 1.775 178.705 176.870 0.101 0.000 1.128 240 L CA 0.503 55.422 54.840 0.132 0.000 0.868 240 L CB -0.931 41.260 42.059 0.219 0.000 1.006 240 L HN 1.043 nan 8.230 nan 0.000 0.454 241 G N 0.747 109.596 108.800 0.083 0.000 2.543 241 G HA2 -0.328 3.632 3.960 0.000 0.000 0.286 241 G HA3 -0.328 3.632 3.960 0.000 0.000 0.286 241 G C 0.066 175.016 174.900 0.084 0.000 1.153 241 G CA -0.054 45.088 45.100 0.071 0.000 0.968 241 G HN 0.508 nan 8.290 nan 0.000 0.544 242 A N -0.512 122.352 122.820 0.072 0.000 2.287 242 A HA 0.738 5.058 4.320 0.000 0.000 0.317 242 A C -0.310 177.319 177.584 0.074 0.000 1.220 242 A CA 0.167 52.246 52.037 0.070 0.000 0.835 242 A CB 1.645 20.675 19.000 0.050 0.000 1.180 242 A HN 1.697 nan 8.150 nan 0.000 0.500 243 V N 2.866 122.830 119.914 0.084 0.000 2.448 243 V HA 0.711 4.831 4.120 0.000 0.000 0.295 243 V C 0.901 177.039 176.094 0.075 0.000 1.025 243 V CA 0.137 62.487 62.300 0.083 0.000 0.859 243 V CB 1.358 33.236 31.823 0.092 0.000 0.988 243 V HN 1.103 nan 8.190 nan 0.000 0.431 244 G N 2.152 110.996 108.800 0.075 0.000 2.940 244 G HA2 0.393 4.353 3.960 0.000 0.000 0.164 244 G HA3 0.393 4.353 3.960 0.000 0.000 0.164 244 G C 1.060 176.027 174.900 0.111 0.000 1.326 244 G CA 0.525 45.669 45.100 0.075 0.000 1.020 244 G HN 0.701 nan 8.290 nan 0.000 0.586 245 T N -1.609 113.007 114.554 0.104 0.000 3.055 245 T HA 0.107 4.457 4.350 0.000 0.000 0.265 245 T C 1.080 175.830 174.700 0.083 0.000 1.111 245 T CA 0.670 62.852 62.100 0.138 0.000 1.118 245 T CB -0.104 68.812 68.868 0.079 0.000 0.909 245 T HN 0.183 nan 8.240 nan 0.000 0.501 246 S N 2.040 117.776 115.700 0.060 0.000 2.523 246 S HA 0.653 5.123 4.470 0.000 0.000 0.275 246 S C 0.530 175.169 174.600 0.065 0.000 1.281 246 S CA -0.807 57.410 58.200 0.029 0.000 1.050 246 S CB 0.831 64.046 63.200 0.023 0.000 0.937 246 S HN 0.734 nan 8.310 nan 0.000 0.492 247 A N 3.270 126.113 122.820 0.039 0.000 2.520 247 A HA 0.442 4.762 4.320 0.000 0.000 0.235 247 A C -0.180 177.446 177.584 0.069 0.000 1.065 247 A CA -0.189 51.895 52.037 0.077 0.000 0.764 247 A CB 0.087 19.107 19.000 0.033 0.000 1.002 247 A HN 0.655 nan 8.150 nan 0.000 0.502 248 V N 2.184 122.149 119.914 0.084 0.000 2.577 248 V HA 0.383 4.503 4.120 0.000 0.000 0.303 248 V C 0.441 176.583 176.094 0.081 0.000 1.042 248 V CA -0.442 61.906 62.300 0.080 0.000 0.872 248 V CB 1.825 33.704 31.823 0.095 0.000 0.998 248 V HN 1.073 nan 8.190 nan 0.000 0.423 249 S N 4.229 119.970 115.700 0.068 0.000 2.564 249 S HA 0.328 4.798 4.470 0.000 0.000 0.278 249 S C 1.125 175.774 174.600 0.081 0.000 1.333 249 S CA -0.505 57.729 58.200 0.057 0.000 1.048 249 S CB 0.541 63.766 63.200 0.042 0.000 0.900 249 S HN 0.604 nan 8.310 nan 0.000 0.505 250 L N 4.042 125.292 121.223 0.044 0.000 2.291 250 L HA 0.147 4.487 4.340 0.000 0.000 0.214 250 L C 1.938 178.881 176.870 0.122 0.000 1.120 250 L CA 0.655 55.524 54.840 0.048 0.000 0.799 250 L CB -1.278 40.587 42.059 -0.323 0.000 0.925 250 L HN 1.054 nan 8.230 nan 0.000 0.446 251 G N 0.999 109.838 108.800 0.066 0.000 2.182 251 G HA2 -0.263 3.697 3.960 0.000 0.000 0.248 251 G HA3 -0.263 3.697 3.960 0.000 0.000 0.248 251 G C 0.038 174.975 174.900 0.061 0.000 1.042 251 G CA -0.157 44.984 45.100 0.068 0.000 0.775 251 G HN 0.228 nan 8.290 nan 0.000 0.501 252 L N 0.352 121.594 121.223 0.032 0.000 2.375 252 L HA 0.692 5.032 4.340 0.000 0.000 0.271 252 L C 0.425 177.300 176.870 0.008 0.000 1.107 252 L CA -0.302 54.554 54.840 0.026 0.000 0.806 252 L CB 1.655 43.705 42.059 -0.014 0.000 1.146 252 L HN 0.164 nan 8.230 nan 0.000 0.447 253 T N 1.444 116.006 114.554 0.012 0.000 2.991 253 T HA 0.536 4.886 4.350 0.000 0.000 0.303 253 T C -0.376 174.319 174.700 -0.010 0.000 1.015 253 T CA -0.575 61.524 62.100 -0.002 0.000 1.007 253 T CB 1.809 70.680 68.868 0.004 0.000 1.034 253 T HN 0.650 nan 8.240 nan 0.000 0.446 254 A N 3.758 126.557 122.820 -0.036 0.000 2.354 254 A HA 0.749 5.070 4.320 0.000 0.000 0.269 254 A C -0.020 177.512 177.584 -0.086 0.000 1.109 254 A CA -0.472 51.528 52.037 -0.062 0.000 0.800 254 A CB 0.023 18.964 19.000 -0.099 0.000 1.045 254 A HN 0.905 nan 8.150 nan 0.000 0.489 255 N N -0.511 118.137 118.700 -0.088 0.000 2.357 255 N HA 0.512 5.252 4.740 0.000 0.000 0.284 255 N C -1.622 173.812 175.510 -0.126 0.000 1.236 255 N CA -0.584 52.413 53.050 -0.089 0.000 0.774 255 N CB 1.065 39.548 38.487 -0.007 0.000 1.534 255 N HN 0.604 nan 8.380 nan 0.000 0.478 256 Y N 0.635 120.926 120.300 -0.015 0.000 2.304 256 Y HA 0.569 5.119 4.550 0.000 0.000 0.327 256 Y C 0.444 176.363 175.900 0.032 0.000 1.209 256 Y CA -0.246 57.873 58.100 0.031 0.000 1.299 256 Y CB 0.950 39.413 38.460 0.005 0.000 1.249 256 Y HN 0.508 nan 8.280 nan 0.000 0.519 257 A N 3.253 126.218 122.820 0.241 0.000 2.549 257 A HA 0.713 5.033 4.320 0.000 0.000 0.297 257 A C -1.158 176.525 177.584 0.165 0.000 1.061 257 A CA -1.020 51.111 52.037 0.157 0.000 0.690 257 A CB 1.510 20.564 19.000 0.090 0.000 1.287 257 A HN 0.799 nan 8.150 nan 0.000 0.402 258 R N 0.319 120.895 120.500 0.127 0.000 2.349 258 R HA 0.534 4.874 4.340 0.000 0.000 0.299 258 R C 1.094 177.433 176.300 0.064 0.000 1.027 258 R CA 0.560 56.724 56.100 0.107 0.000 0.958 258 R CB 1.119 31.478 30.300 0.098 0.000 1.047 258 R HN 0.973 nan 8.270 nan 0.000 0.468 259 T N -0.063 114.522 114.554 0.052 0.000 3.286 259 T HA 0.299 4.649 4.350 0.000 0.000 0.237 259 T C 0.992 175.703 174.700 0.020 0.000 0.969 259 T CA 0.258 62.377 62.100 0.031 0.000 1.298 259 T CB -0.170 68.717 68.868 0.031 0.000 1.053 259 T HN 0.520 nan 8.240 nan 0.000 0.402 260 G N -0.094 108.716 108.800 0.017 0.000 2.532 260 G HA2 0.532 4.492 3.960 0.000 0.000 0.291 260 G HA3 0.532 4.492 3.960 0.000 0.000 0.291 260 G C 0.892 175.795 174.900 0.005 0.000 1.349 260 G CA -0.215 44.889 45.100 0.008 0.000 1.038 260 G HN 0.545 nan 8.290 nan 0.000 0.518 261 G N -0.953 107.846 108.800 -0.001 0.000 2.654 261 G HA2 0.088 4.048 3.960 0.000 0.000 0.215 261 G HA3 0.088 4.048 3.960 0.000 0.000 0.215 261 G C 0.761 175.653 174.900 -0.014 0.000 1.310 261 G CA 0.508 45.605 45.100 -0.005 0.000 0.866 261 G HN 0.651 nan 8.290 nan 0.000 0.558 262 Q N 0.677 120.465 119.800 -0.020 0.000 2.263 262 Q HA 0.318 4.658 4.340 0.000 0.000 0.270 262 Q C -0.480 175.493 176.000 -0.046 0.000 1.104 262 Q CA -0.047 55.737 55.803 -0.032 0.000 0.909 262 Q CB 0.881 29.602 28.738 -0.030 0.000 1.214 262 Q HN 0.071 nan 8.270 nan 0.000 0.400 263 V N 5.911 125.784 119.914 -0.067 0.000 2.326 263 V HA 0.116 4.236 4.120 0.000 0.000 0.249 263 V C 0.275 176.296 176.094 -0.121 0.000 1.114 263 V CA -0.276 61.959 62.300 -0.107 0.000 1.028 263 V CB 0.016 31.738 31.823 -0.168 0.000 1.170 263 V HN 0.847 nan 8.190 nan 0.000 0.494 264 T N 4.229 118.725 114.554 -0.095 0.000 2.903 264 T HA 0.410 4.760 4.350 0.000 0.000 0.314 264 T C 0.647 175.275 174.700 -0.120 0.000 1.078 264 T CA 0.172 62.216 62.100 -0.093 0.000 1.114 264 T CB 0.993 69.818 68.868 -0.072 0.000 0.987 264 T HN 0.838 nan 8.240 nan 0.000 0.548 265 A N 1.135 123.888 122.820 -0.112 0.000 2.304 265 A HA 0.814 5.134 4.320 0.000 0.000 0.271 265 A C 0.810 178.335 177.584 -0.098 0.000 1.091 265 A CA 0.266 52.233 52.037 -0.116 0.000 0.812 265 A CB 0.140 19.081 19.000 -0.098 0.000 1.056 265 A HN 1.327 nan 8.150 nan 0.000 0.489 266 G N 0.536 109.285 108.800 -0.085 0.000 2.352 266 G HA2 0.219 4.179 3.960 0.000 0.000 0.283 266 G HA3 0.219 4.179 3.960 0.000 0.000 0.283 266 G C -1.428 173.455 174.900 -0.028 0.000 1.308 266 G CA -0.924 44.129 45.100 -0.078 0.000 0.892 266 G HN 0.760 nan 8.290 nan 0.000 0.504 267 N N -0.735 117.955 118.700 -0.018 0.000 2.515 267 N HA 0.588 5.328 4.740 0.000 0.000 0.279 267 N C -0.511 175.042 175.510 0.071 0.000 1.164 267 N CA -0.110 52.969 53.050 0.049 0.000 0.982 267 N CB 1.872 40.401 38.487 0.071 0.000 1.170 267 N HN 0.460 nan 8.380 nan 0.000 0.474 268 V N 1.428 121.414 119.914 0.120 0.000 2.483 268 V HA 0.363 4.483 4.120 0.000 0.000 0.297 268 V C -0.224 175.927 176.094 0.096 0.000 1.027 268 V CA -0.699 61.681 62.300 0.135 0.000 0.855 268 V CB 1.615 33.589 31.823 0.250 0.000 0.995 268 V HN 0.581 nan 8.190 nan 0.000 0.424 269 Q N 2.485 122.326 119.800 0.069 0.000 2.372 269 Q HA 0.754 5.094 4.340 0.000 0.000 0.273 269 Q C -1.378 174.641 176.000 0.032 0.000 1.078 269 Q CA -0.339 55.489 55.803 0.041 0.000 0.806 269 Q CB 2.413 31.175 28.738 0.040 0.000 1.332 269 Q HN 0.706 nan 8.270 nan 0.000 0.435 270 S N 3.220 118.920 115.700 0.001 0.000 2.614 270 S HA 0.529 4.999 4.470 0.000 0.000 0.275 270 S C -1.458 173.094 174.600 -0.080 0.000 1.161 270 S CA -0.496 57.698 58.200 -0.010 0.000 0.969 270 S CB 0.802 64.016 63.200 0.024 0.000 1.059 270 S HN 0.549 nan 8.310 nan 0.000 0.482 271 I N 5.036 125.552 120.570 -0.089 0.000 2.304 271 I HA 0.477 4.647 4.170 0.000 0.000 0.291 271 I C -0.403 175.566 176.117 -0.247 0.000 1.018 271 I CA 0.048 61.269 61.300 -0.132 0.000 1.260 271 I CB 1.124 39.078 38.000 -0.075 0.000 1.390 271 I HN 0.530 nan 8.210 nan 0.000 0.475 272 I N 5.577 125.948 120.570 -0.332 0.000 2.406 272 I HA 0.501 4.671 4.170 0.000 0.000 0.290 272 I C 0.643 176.580 176.117 -0.300 0.000 0.999 272 I CA -0.560 60.438 61.300 -0.504 0.000 1.124 272 I CB 1.740 39.312 38.000 -0.713 0.000 1.289 272 I HN 0.642 nan 8.210 nan 0.000 0.441 273 G N 5.334 113.991 108.800 -0.238 0.000 2.395 273 G HA2 0.561 4.521 3.960 0.000 0.000 0.283 273 G HA3 0.561 4.521 3.960 0.000 0.000 0.283 273 G C -0.727 174.042 174.900 -0.218 0.000 1.178 273 G CA -0.272 44.720 45.100 -0.179 0.000 0.837 273 G HN 0.348 nan 8.290 nan 0.000 0.518 274 V N 1.406 121.168 119.914 -0.252 0.000 2.487 274 V HA 0.574 4.694 4.120 0.000 0.000 0.298 274 V C -0.023 175.802 176.094 -0.448 0.000 1.028 274 V CA -0.583 61.492 62.300 -0.374 0.000 0.860 274 V CB 1.852 33.419 31.823 -0.425 0.000 0.991 274 V HN 0.782 nan 8.190 nan 0.000 0.427 275 T N 5.216 119.377 114.554 -0.655 0.000 2.812 275 T HA 0.647 4.997 4.350 0.000 0.000 0.282 275 T C -0.662 173.725 174.700 -0.522 0.000 0.990 275 T CA -0.184 61.572 62.100 -0.574 0.000 0.960 275 T CB 0.858 69.292 68.868 -0.724 0.000 0.948 275 T HN 0.270 nan 8.240 nan 0.000 0.438 276 F N 1.869 121.735 119.950 -0.141 0.000 2.377 276 F HA 0.708 5.235 4.527 0.000 0.000 0.328 276 F C 0.336 176.094 175.800 -0.070 0.000 1.094 276 F CA -0.569 57.395 58.000 -0.061 0.000 1.093 276 F CB 1.200 40.139 39.000 -0.102 0.000 1.214 276 F HN 0.167 nan 8.300 nan 0.000 0.518 277 V N 1.743 121.746 119.914 0.148 0.000 3.049 277 V HA 0.316 4.436 4.120 0.000 0.000 0.309 277 V C -1.068 175.032 176.094 0.011 0.000 1.148 277 V CA -1.407 60.918 62.300 0.042 0.000 0.990 277 V CB 2.231 34.145 31.823 0.152 0.000 1.039 277 V HN 0.539 nan 8.190 nan 0.000 0.430 278 Y N 1.763 122.134 120.300 0.120 0.000 2.301 278 Y HA 0.522 5.072 4.550 0.000 0.000 0.325 278 Y C 0.658 176.600 175.900 0.069 0.000 1.203 278 Y CA -0.222 57.929 58.100 0.086 0.000 1.255 278 Y CB 1.157 39.654 38.460 0.063 0.000 1.232 278 Y HN 0.566 nan 8.280 nan 0.000 0.501 279 Q N 0.000 119.942 119.800 0.237 0.000 2.315 279 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 279 Q CA 0.000 55.882 55.803 0.132 0.000 1.022 279 Q CB 0.000 28.798 28.738 0.100 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481