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 2qrt_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGCYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.709 174.900 -0.319 0.000 0.946 1 G CA 0.000 44.994 45.100 -0.177 0.000 0.502 2 P HA 0.546 nan 4.420 nan 0.000 0.279 2 P C -0.927 176.106 177.300 -0.444 0.000 1.252 2 P CA -0.186 62.760 63.100 -0.257 0.000 0.811 2 P CB 1.792 33.429 31.700 -0.105 0.000 1.035 3 H N -0.717 118.374 119.070 0.036 0.000 2.907 3 H HA 0.563 5.118 4.556 -0.002 0.000 0.361 3 H C -0.164 175.215 175.328 0.084 0.000 1.194 3 H CA -0.448 55.630 56.048 0.050 0.000 1.152 3 H CB 2.206 31.986 29.762 0.031 0.000 1.867 3 H HN 0.557 nan 8.280 nan 0.000 0.561 4 S N 0.838 116.692 115.700 0.257 0.000 2.564 4 S HA 0.516 4.985 4.470 -0.003 0.000 0.274 4 S C -1.540 173.201 174.600 0.235 0.000 1.124 4 S CA -0.893 57.449 58.200 0.237 0.000 0.869 4 S CB 2.216 65.564 63.200 0.247 0.000 1.105 4 S HN 0.374 nan 8.310 nan 0.000 0.472 5 L N 1.728 123.110 121.223 0.264 0.000 2.372 5 L HA 0.737 5.076 4.340 -0.003 0.000 0.274 5 L C -0.816 176.233 176.870 0.299 0.000 0.988 5 L CA -0.249 54.756 54.840 0.275 0.000 0.833 5 L CB 1.255 43.521 42.059 0.345 0.000 1.236 5 L HN 0.899 nan 8.230 nan 0.000 0.410 6 R N 4.200 124.849 120.500 0.248 0.000 2.621 6 R HA 0.517 4.856 4.340 -0.003 0.000 0.284 6 R C -1.751 174.681 176.300 0.220 0.000 0.998 6 R CA -0.701 55.582 56.100 0.305 0.000 0.895 6 R CB 2.132 32.663 30.300 0.387 0.000 1.195 6 R HN 0.483 nan 8.270 nan 0.000 0.450 7 Y N 1.679 122.263 120.300 0.473 0.000 2.352 7 Y HA 0.419 4.968 4.550 -0.003 0.000 0.339 7 Y C -0.488 175.633 175.900 0.369 0.000 0.992 7 Y CA -0.582 57.775 58.100 0.429 0.000 1.100 7 Y CB 1.174 39.792 38.460 0.264 0.000 1.192 7 Y HN 0.383 nan 8.280 nan 0.000 0.458 8 F N 2.822 122.946 119.950 0.290 0.000 2.388 8 F HA 0.554 5.080 4.527 -0.002 0.000 0.358 8 F C -0.406 175.432 175.800 0.063 0.000 1.122 8 F CA -1.197 56.902 58.000 0.165 0.000 1.056 8 F CB 1.107 40.237 39.000 0.216 0.000 1.155 8 F HN 0.074 nan 8.300 nan 0.000 0.461 9 V N 2.823 122.768 119.914 0.053 0.000 2.555 9 V HA 0.654 4.773 4.120 -0.003 0.000 0.302 9 V C -0.302 175.695 176.094 -0.162 0.000 1.038 9 V CA -0.564 61.654 62.300 -0.137 0.000 0.887 9 V CB 2.176 33.868 31.823 -0.219 0.000 0.991 9 V HN 0.753 nan 8.190 nan 0.000 0.434 10 T N 3.397 117.795 114.554 -0.260 0.000 2.921 10 T HA 0.747 5.096 4.350 -0.003 0.000 0.297 10 T C -0.493 174.120 174.700 -0.145 0.000 1.013 10 T CA -0.405 61.612 62.100 -0.137 0.000 0.990 10 T CB 1.714 70.543 68.868 -0.065 0.000 1.023 10 T HN 0.945 nan 8.240 nan 0.000 0.447 11 A N 2.676 125.508 122.820 0.020 0.000 2.335 11 A HA 0.796 5.114 4.320 -0.003 0.000 0.304 11 A C -0.850 176.826 177.584 0.154 0.000 1.118 11 A CA -0.666 51.471 52.037 0.166 0.000 0.757 11 A CB 0.996 20.194 19.000 0.330 0.000 1.188 11 A HN 0.685 nan 8.150 nan 0.000 0.460 12 V N 2.759 122.748 119.914 0.124 0.000 2.483 12 V HA 0.508 4.627 4.120 -0.003 0.000 0.297 12 V C 0.473 176.625 176.094 0.096 0.000 1.027 12 V CA -0.451 61.904 62.300 0.091 0.000 0.855 12 V CB 1.544 33.391 31.823 0.040 0.000 0.995 12 V HN 1.073 nan 8.190 nan 0.000 0.424 13 S N 4.757 120.523 115.700 0.110 0.000 2.617 13 S HA 0.724 5.193 4.470 -0.003 0.000 0.269 13 S C 0.041 174.675 174.600 0.057 0.000 1.292 13 S CA -0.797 57.465 58.200 0.104 0.000 1.010 13 S CB 0.931 64.220 63.200 0.149 0.000 0.944 13 S HN 0.931 nan 8.310 nan 0.000 0.536 14 R N -0.581 119.948 120.500 0.049 0.000 2.924 14 R HA 0.325 4.663 4.340 -0.003 0.000 0.233 14 R C -3.428 172.888 176.300 0.027 0.000 1.685 14 R CA -1.479 54.635 56.100 0.023 0.000 1.462 14 R CB -0.402 29.907 30.300 0.014 0.000 1.542 14 R HN 0.340 nan 8.270 nan 0.000 0.667 15 P HA -0.092 nan 4.420 nan 0.000 0.257 15 P C 0.990 178.304 177.300 0.023 0.000 1.153 15 P CA 2.368 65.489 63.100 0.036 0.000 0.762 15 P CB 0.765 32.490 31.700 0.042 0.000 0.743 16 G N 3.239 112.053 108.800 0.022 0.000 4.677 16 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.215 16 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.215 16 G C 0.793 175.701 174.900 0.013 0.000 1.506 16 G CA 0.024 45.134 45.100 0.016 0.000 1.016 16 G HN 0.485 nan 8.290 nan 0.000 0.653 17 L N 3.004 124.233 121.223 0.010 0.000 2.841 17 L HA 0.355 4.693 4.340 -0.003 0.000 0.249 17 L C 1.676 178.553 176.870 0.011 0.000 1.177 17 L CA 1.140 55.985 54.840 0.007 0.000 0.864 17 L CB -1.342 40.719 42.059 0.003 0.000 1.026 17 L HN 1.722 nan 8.230 nan 0.000 0.457 18 G N -1.163 107.647 108.800 0.017 0.000 2.409 18 G HA2 -0.111 3.848 3.960 -0.003 0.000 0.421 18 G HA3 -0.111 3.848 3.960 -0.003 0.000 0.421 18 G C -0.782 174.136 174.900 0.031 0.000 1.259 18 G CA -0.951 44.161 45.100 0.020 0.000 1.011 18 G HN -0.020 nan 8.290 nan 0.000 0.497 19 E N 0.646 120.867 120.200 0.036 0.000 2.371 19 E HA 0.447 4.795 4.350 -0.003 0.000 0.257 19 E C -2.055 174.582 176.600 0.062 0.000 1.134 19 E CA -1.303 55.126 56.400 0.049 0.000 0.919 19 E CB 0.074 29.804 29.700 0.050 0.000 1.025 19 E HN 0.259 nan 8.360 nan 0.000 0.438 20 P HA 0.030 nan 4.420 nan 0.000 0.266 20 P C -0.253 177.117 177.300 0.116 0.000 1.195 20 P CA 0.293 63.455 63.100 0.103 0.000 0.768 20 P CB 0.442 32.221 31.700 0.131 0.000 0.838 21 R N 2.820 123.382 120.500 0.103 0.000 2.308 21 R HA 0.321 4.659 4.340 -0.003 0.000 0.305 21 R C -1.242 175.150 176.300 0.154 0.000 1.053 21 R CA -0.383 55.773 56.100 0.093 0.000 0.957 21 R CB 0.145 30.466 30.300 0.035 0.000 1.022 21 R HN 0.446 nan 8.270 nan 0.000 0.461 22 Y N 5.297 125.622 120.300 0.040 0.000 2.376 22 Y HA 0.457 5.006 4.550 -0.003 0.000 0.340 22 Y C -1.145 174.807 175.900 0.086 0.000 0.965 22 Y CA -0.836 57.294 58.100 0.050 0.000 1.078 22 Y CB 1.537 40.060 38.460 0.105 0.000 1.193 22 Y HN 0.518 nan 8.280 nan 0.000 0.452 23 M N 5.170 124.368 119.600 -0.671 0.000 2.433 23 M HA 0.432 4.910 4.480 -0.003 0.000 0.290 23 M C -1.550 174.415 176.300 -0.558 0.000 1.173 23 M CA -0.665 54.372 55.300 -0.438 0.000 0.905 23 M CB 2.933 35.389 32.600 -0.240 0.000 1.692 23 M HN 0.570 nan 8.290 nan 0.000 0.462 24 E N 1.984 122.012 120.200 -0.287 0.000 2.224 24 E HA 0.623 4.971 4.350 -0.003 0.000 0.265 24 E C -1.471 175.070 176.600 -0.097 0.000 0.878 24 E CA -0.763 55.538 56.400 -0.165 0.000 0.759 24 E CB 3.186 32.841 29.700 -0.074 0.000 1.164 24 E HN 0.354 nan 8.360 nan 0.000 0.414 25 V N 1.980 121.916 119.914 0.038 0.000 2.483 25 V HA 0.571 4.690 4.120 -0.003 0.000 0.297 25 V C 0.269 176.345 176.094 -0.030 0.000 1.027 25 V CA -0.818 61.427 62.300 -0.091 0.000 0.855 25 V CB 1.873 33.635 31.823 -0.102 0.000 0.995 25 V HN 0.761 nan 8.190 nan 0.000 0.424 26 G N 3.151 111.773 108.800 -0.297 0.000 2.371 26 G HA2 0.679 4.638 3.960 -0.003 0.000 0.326 26 G HA3 0.679 4.638 3.960 -0.003 0.000 0.326 26 G C -1.664 173.040 174.900 -0.328 0.000 1.127 26 G CA -0.315 44.543 45.100 -0.404 0.000 0.885 26 G HN 0.484 nan 8.290 nan 0.000 0.477 27 Y N 0.260 120.687 120.300 0.211 0.000 2.477 27 Y HA 0.493 5.042 4.550 -0.002 0.000 0.347 27 Y C -0.183 175.866 175.900 0.249 0.000 0.981 27 Y CA -0.951 57.335 58.100 0.311 0.000 1.033 27 Y CB 2.762 41.270 38.460 0.080 0.000 1.245 27 Y HN 0.340 nan 8.280 nan 0.000 0.455 28 V N 3.439 123.530 119.914 0.295 0.000 2.357 28 V HA 0.227 4.345 4.120 -0.003 0.000 0.284 28 V C -0.876 175.344 176.094 0.210 0.000 1.018 28 V CA -1.155 61.209 62.300 0.107 0.000 0.841 28 V CB 1.020 32.784 31.823 -0.098 0.000 0.991 28 V HN 0.884 nan 8.190 nan 0.000 0.437 29 D N 4.694 125.220 120.400 0.210 0.000 3.003 29 D HA -0.193 4.445 4.640 -0.003 0.000 0.223 29 D C 0.740 177.157 176.300 0.196 0.000 1.204 29 D CA 1.153 55.270 54.000 0.196 0.000 0.828 29 D CB -0.508 40.428 40.800 0.226 0.000 0.918 29 D HN 0.890 nan 8.370 nan 0.000 0.401 30 D N -1.844 118.647 120.400 0.152 0.000 3.028 30 D HA -0.196 4.443 4.640 -0.003 0.000 0.211 30 D C 0.032 176.542 176.300 0.351 0.000 1.136 30 D CA 1.719 55.795 54.000 0.127 0.000 0.987 30 D CB -1.050 39.776 40.800 0.045 0.000 1.128 30 D HN 0.403 nan 8.370 nan 0.000 0.406 31 T N 1.123 115.919 114.554 0.403 0.000 2.738 31 T HA 0.234 4.582 4.350 -0.003 0.000 0.298 31 T C 0.209 175.130 174.700 0.368 0.000 0.962 31 T CA -0.416 61.922 62.100 0.397 0.000 0.972 31 T CB 1.618 70.713 68.868 0.378 0.000 0.928 31 T HN 0.077 nan 8.240 nan 0.000 0.474 32 E N 2.994 123.306 120.200 0.186 0.000 2.366 32 E HA 0.096 4.445 4.350 -0.003 0.000 0.266 32 E C 0.093 176.686 176.600 -0.013 0.000 1.015 32 E CA -0.104 56.164 56.400 -0.219 0.000 0.906 32 E CB 0.282 29.782 29.700 -0.333 0.000 0.979 32 E HN 0.695 nan 8.360 nan 0.000 0.443 33 F N 3.704 123.489 119.950 -0.276 0.000 2.834 33 F HA 0.256 4.781 4.527 -0.003 0.000 0.332 33 F C -0.592 175.059 175.800 -0.249 0.000 1.056 33 F CA -0.332 57.476 58.000 -0.319 0.000 1.178 33 F CB 0.191 38.978 39.000 -0.356 0.000 1.037 33 F HN 0.133 nan 8.300 nan 0.000 0.580 34 V N -0.515 118.913 119.914 -0.810 0.000 3.087 34 V HA 0.739 4.857 4.120 -0.003 0.000 0.306 34 V C -1.030 174.809 176.094 -0.426 0.000 1.187 34 V CA -1.224 60.783 62.300 -0.487 0.000 0.999 34 V CB 1.923 33.529 31.823 -0.361 0.000 1.049 34 V HN 0.447 nan 8.190 nan 0.000 0.431 35 R N 2.120 122.396 120.500 -0.373 0.000 2.536 35 R HA 0.646 4.984 4.340 -0.003 0.000 0.269 35 R C -2.597 173.413 176.300 -0.484 0.000 1.113 35 R CA -0.525 55.329 56.100 -0.410 0.000 0.948 35 R CB 2.245 32.362 30.300 -0.305 0.000 1.237 35 R HN 0.936 nan 8.270 nan 0.000 0.441 36 F N 3.895 123.443 119.950 -0.670 0.000 2.493 36 F HA 0.469 4.994 4.527 -0.002 0.000 0.329 36 F C -1.335 174.278 175.800 -0.312 0.000 1.126 36 F CA -0.580 57.104 58.000 -0.526 0.000 0.937 36 F CB 1.725 40.366 39.000 -0.599 0.000 1.146 36 F HN 0.463 nan 8.300 nan 0.000 0.442 37 D N 3.343 123.228 120.400 -0.858 0.000 2.542 37 D HA 0.144 4.783 4.640 -0.003 0.000 0.252 37 D C 0.629 176.523 176.300 -0.677 0.000 1.222 37 D CA -0.028 53.638 54.000 -0.557 0.000 0.895 37 D CB 1.992 42.587 40.800 -0.342 0.000 1.207 37 D HN 0.574 nan 8.370 nan 0.000 0.558 38 S N 2.474 117.932 115.700 -0.405 0.000 2.465 38 S HA -0.175 4.293 4.470 -0.003 0.000 0.241 38 S C 1.055 175.573 174.600 -0.137 0.000 1.000 38 S CA 0.845 58.939 58.200 -0.177 0.000 0.964 38 S CB 0.093 63.392 63.200 0.166 0.000 0.763 38 S HN 0.361 nan 8.310 nan 0.000 0.512 39 D N 1.922 122.235 120.400 -0.145 0.000 2.355 39 D HA 0.399 5.037 4.640 -0.003 0.000 0.218 39 D C 0.880 177.107 176.300 -0.122 0.000 1.004 39 D CA 0.541 54.480 54.000 -0.102 0.000 0.880 39 D CB -0.006 40.745 40.800 -0.081 0.000 0.911 39 D HN 0.627 nan 8.370 nan 0.000 0.528 40 A N 0.652 123.364 122.820 -0.180 0.000 2.366 40 A HA 0.061 4.380 4.320 -0.003 0.000 0.249 40 A C 1.508 179.021 177.584 -0.118 0.000 1.084 40 A CA -0.290 51.650 52.037 -0.160 0.000 0.794 40 A CB 0.564 19.436 19.000 -0.213 0.000 1.034 40 A HN -0.040 nan 8.150 nan 0.000 0.491 41 E N 0.657 120.801 120.200 -0.093 0.000 2.072 41 E HA -0.228 4.120 4.350 -0.003 0.000 0.218 41 E C 0.453 177.018 176.600 -0.058 0.000 1.051 41 E CA 1.724 58.085 56.400 -0.065 0.000 0.880 41 E CB -0.060 29.605 29.700 -0.058 0.000 0.783 41 E HN 0.728 nan 8.360 nan 0.000 0.473 42 N N 0.829 119.491 118.700 -0.063 0.000 2.696 42 N HA 0.133 4.872 4.740 -0.003 0.000 0.246 42 N C -2.642 172.834 175.510 -0.057 0.000 1.057 42 N CA -1.483 51.543 53.050 -0.040 0.000 0.867 42 N CB 1.152 39.628 38.487 -0.020 0.000 1.141 42 N HN -0.135 nan 8.380 nan 0.000 0.517 43 P HA -0.077 nan 4.420 nan 0.000 0.252 43 P C -0.855 176.457 177.300 0.020 0.000 1.147 43 P CA 0.797 63.781 63.100 -0.192 0.000 0.779 43 P CB 0.338 31.963 31.700 -0.125 0.000 0.733 44 R N 2.166 122.636 120.500 -0.051 0.000 2.680 44 R HA 0.308 4.646 4.340 -0.003 0.000 0.269 44 R C -0.708 175.758 176.300 0.275 0.000 1.026 44 R CA -0.942 55.300 56.100 0.237 0.000 0.889 44 R CB 1.197 31.575 30.300 0.130 0.000 1.241 44 R HN 0.276 nan 8.270 nan 0.000 0.463 45 Y N 2.082 122.592 120.300 0.351 0.000 2.511 45 Y HA 0.004 4.552 4.550 -0.003 0.000 0.332 45 Y C 0.591 176.595 175.900 0.174 0.000 1.177 45 Y CA 0.873 59.173 58.100 0.334 0.000 1.422 45 Y CB 0.656 39.349 38.460 0.387 0.000 1.271 45 Y HN 0.454 nan 8.280 nan 0.000 0.550 46 E N 6.208 126.455 120.200 0.078 0.000 2.293 46 E HA 0.490 4.838 4.350 -0.003 0.000 0.270 46 E C -3.205 173.310 176.600 -0.141 0.000 0.879 46 E CA -2.625 53.664 56.400 -0.185 0.000 0.756 46 E CB 2.576 32.145 29.700 -0.219 0.000 1.208 46 E HN 0.189 nan 8.360 nan 0.000 0.428 47 P HA 0.121 nan 4.420 nan 0.000 0.271 47 P C -0.368 176.825 177.300 -0.178 0.000 1.218 47 P CA -0.417 62.621 63.100 -0.103 0.000 0.780 47 P CB 0.920 32.533 31.700 -0.145 0.000 0.901 48 R N 0.701 121.083 120.500 -0.196 0.000 2.509 48 R HA 0.454 4.793 4.340 -0.003 0.000 0.297 48 R C 0.133 176.306 176.300 -0.211 0.000 0.951 48 R CA -0.204 55.777 56.100 -0.199 0.000 1.103 48 R CB 0.802 30.975 30.300 -0.212 0.000 1.283 48 R HN 0.534 nan 8.270 nan 0.000 0.534 49 A N 0.625 123.248 122.820 -0.328 0.000 2.398 49 A HA 0.492 4.810 4.320 -0.003 0.000 0.301 49 A C 0.603 177.917 177.584 -0.450 0.000 1.041 49 A CA -0.612 51.148 52.037 -0.462 0.000 0.711 49 A CB 2.014 20.456 19.000 -0.931 0.000 1.240 49 A HN -0.024 nan 8.150 nan 0.000 0.420 50 R N 1.758 122.130 120.500 -0.214 0.000 2.139 50 R HA -0.139 4.200 4.340 -0.003 0.000 0.243 50 R C 1.665 177.971 176.300 0.009 0.000 1.145 50 R CA 2.790 58.848 56.100 -0.069 0.000 0.976 50 R CB -0.235 30.080 30.300 0.026 0.000 0.866 50 R HN 0.930 nan 8.270 nan 0.000 0.449 51 W N -1.958 119.392 121.300 0.083 0.000 2.721 51 W HA -0.033 4.626 4.660 -0.002 0.000 0.245 51 W C 0.491 177.094 176.519 0.141 0.000 1.276 51 W CA 0.050 57.450 57.345 0.093 0.000 1.342 51 W CB -0.482 29.018 29.460 0.068 0.000 1.135 51 W HN 0.019 nan 8.180 nan 0.000 0.654 52 M N 1.190 120.757 119.600 -0.054 0.000 2.556 52 M HA 0.024 4.502 4.480 -0.003 0.000 0.245 52 M C 1.280 177.777 176.300 0.329 0.000 1.128 52 M CA 0.744 56.123 55.300 0.132 0.000 1.069 52 M CB -0.680 31.941 32.600 0.035 0.000 1.469 52 M HN 0.100 nan 8.290 nan 0.000 0.494 53 E N 0.154 120.478 120.200 0.207 0.000 2.472 53 E HA -0.165 4.183 4.350 -0.003 0.000 0.200 53 E C 1.713 178.461 176.600 0.247 0.000 1.046 53 E CA 0.585 57.107 56.400 0.203 0.000 0.871 53 E CB 0.066 29.816 29.700 0.084 0.000 0.806 53 E HN 0.594 nan 8.360 nan 0.000 0.533 54 Q N 0.530 120.477 119.800 0.245 0.000 2.172 54 Q HA -0.059 4.280 4.340 -0.003 0.000 0.200 54 Q C 0.266 176.389 176.000 0.204 0.000 0.964 54 Q CA 0.548 56.473 55.803 0.204 0.000 0.855 54 Q CB 0.148 29.001 28.738 0.191 0.000 0.918 54 Q HN 0.172 nan 8.270 nan 0.000 0.444 55 E N 1.309 121.638 120.200 0.215 0.000 2.415 55 E HA 0.092 4.441 4.350 -0.003 0.000 0.263 55 E C 0.213 176.993 176.600 0.300 0.000 0.995 55 E CA 0.215 56.665 56.400 0.083 0.000 0.915 55 E CB 0.640 30.085 29.700 -0.425 0.000 0.951 55 E HN 0.222 nan 8.360 nan 0.000 0.449 56 G N 3.552 112.485 108.800 0.222 0.000 2.588 56 G HA2 0.123 4.082 3.960 -0.003 0.000 0.278 56 G HA3 0.123 4.082 3.960 -0.003 0.000 0.278 56 G C -1.253 173.887 174.900 0.401 0.000 1.307 56 G CA -0.798 44.475 45.100 0.287 0.000 1.016 56 G HN 0.318 nan 8.290 nan 0.000 0.503 57 P HA -0.131 nan 4.420 nan 0.000 0.216 57 P C 1.110 178.572 177.300 0.270 0.000 1.150 57 P CA 1.431 64.741 63.100 0.349 0.000 0.837 57 P CB 0.248 32.076 31.700 0.214 0.000 0.786 58 E N -1.319 118.997 120.200 0.192 0.000 2.153 58 E HA -0.201 4.147 4.350 -0.003 0.000 0.194 58 E C 2.181 178.838 176.600 0.095 0.000 0.988 58 E CA 0.779 57.258 56.400 0.131 0.000 0.811 58 E CB -0.637 29.132 29.700 0.115 0.000 0.746 58 E HN 0.297 nan 8.360 nan 0.000 0.466 59 Y N 0.015 120.290 120.300 -0.041 0.000 2.089 59 Y HA -0.264 4.284 4.550 -0.003 0.000 0.282 59 Y C 1.662 177.384 175.900 -0.297 0.000 1.139 59 Y CA 1.759 59.726 58.100 -0.223 0.000 1.123 59 Y CB -0.534 37.684 38.460 -0.404 0.000 0.980 59 Y HN 0.048 nan 8.280 nan 0.000 0.493 60 W N 0.645 122.007 121.300 0.105 0.000 2.338 60 W HA -0.188 4.472 4.660 -0.001 0.000 0.304 60 W C 2.510 178.984 176.519 -0.075 0.000 1.212 60 W CA 1.440 58.788 57.345 0.005 0.000 1.264 60 W CB -0.603 28.943 29.460 0.143 0.000 1.142 60 W HN 0.178 nan 8.180 nan 0.000 0.512 61 E N 1.018 121.313 120.200 0.157 0.000 2.051 61 E HA -0.226 4.122 4.350 -0.003 0.000 0.192 61 E C 2.196 178.771 176.600 -0.043 0.000 0.991 61 E CA 1.626 58.072 56.400 0.077 0.000 0.799 61 E CB -0.406 29.342 29.700 0.080 0.000 0.748 61 E HN 0.095 nan 8.360 nan 0.000 0.449 62 R N -0.021 120.403 120.500 -0.127 0.000 2.091 62 R HA -0.154 4.185 4.340 -0.003 0.000 0.238 62 R C 1.966 178.068 176.300 -0.329 0.000 1.136 62 R CA 1.680 57.662 56.100 -0.197 0.000 0.959 62 R CB -0.123 30.055 30.300 -0.203 0.000 0.856 62 R HN 0.195 nan 8.270 nan 0.000 0.437 63 E N -0.366 119.504 120.200 -0.550 0.000 2.072 63 E HA -0.111 4.238 4.350 -0.003 0.000 0.191 63 E C 1.975 178.268 176.600 -0.511 0.000 0.985 63 E CA 1.531 57.438 56.400 -0.820 0.000 0.801 63 E CB -0.403 28.442 29.700 -1.426 0.000 0.750 63 E HN 0.348 nan 8.360 nan 0.000 0.452 64 T N 1.983 116.442 114.554 -0.158 0.000 2.708 64 T HA -0.131 4.218 4.350 -0.003 0.000 0.266 64 T C 1.786 176.467 174.700 -0.030 0.000 1.037 64 T CA 1.067 63.230 62.100 0.106 0.000 1.146 64 T CB -0.041 68.965 68.868 0.230 0.000 0.865 64 T HN 0.068 nan 8.240 nan 0.000 0.435 65 Q N 0.801 120.564 119.800 -0.063 0.000 2.167 65 Q HA -0.006 4.333 4.340 -0.003 0.000 0.202 65 Q C 2.243 178.171 176.000 -0.121 0.000 0.970 65 Q CA 1.147 56.911 55.803 -0.066 0.000 0.855 65 Q CB -0.285 28.424 28.738 -0.048 0.000 0.911 65 Q HN 0.512 nan 8.270 nan 0.000 0.438 66 K N 0.497 120.790 120.400 -0.178 0.000 2.097 66 K HA -0.049 4.269 4.320 -0.003 0.000 0.205 66 K C 1.979 178.459 176.600 -0.200 0.000 1.050 66 K CA 1.060 57.234 56.287 -0.189 0.000 0.938 66 K CB -0.045 32.307 32.500 -0.247 0.000 0.718 66 K HN 0.108 nan 8.250 nan 0.000 0.442 67 A N 1.532 124.189 122.820 -0.273 0.000 1.902 67 A HA -0.156 4.162 4.320 -0.003 0.000 0.217 67 A C 1.838 179.178 177.584 -0.407 0.000 1.181 67 A CA 1.587 53.388 52.037 -0.393 0.000 0.623 67 A CB -0.343 18.115 19.000 -0.903 0.000 0.818 67 A HN 0.301 nan 8.150 nan 0.000 0.443 68 K N -0.775 119.439 120.400 -0.310 0.000 2.148 68 K HA -0.071 4.248 4.320 -0.003 0.000 0.204 68 K C 2.073 178.596 176.600 -0.128 0.000 1.050 68 K CA 0.966 57.172 56.287 -0.136 0.000 0.942 68 K CB -0.320 32.175 32.500 -0.009 0.000 0.724 68 K HN 0.473 nan 8.250 nan 0.000 0.446 69 G N 1.652 110.377 108.800 -0.126 0.000 2.394 69 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.215 69 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.215 69 G C 1.362 176.196 174.900 -0.110 0.000 1.165 69 G CA 0.413 45.455 45.100 -0.097 0.000 0.784 69 G HN 0.179 nan 8.290 nan 0.000 0.535 70 N N 0.629 119.254 118.700 -0.124 0.000 2.120 70 N HA -0.103 4.636 4.740 -0.003 0.000 0.188 70 N C 2.018 177.386 175.510 -0.237 0.000 1.024 70 N CA 1.202 54.219 53.050 -0.055 0.000 0.852 70 N CB -0.403 38.120 38.487 0.061 0.000 1.003 70 N HN 0.569 nan 8.380 nan 0.000 0.424 71 E N 0.433 120.239 120.200 -0.656 0.000 2.097 71 E HA -0.237 4.112 4.350 -0.003 0.000 0.196 71 E C 1.568 178.004 176.600 -0.272 0.000 1.000 71 E CA 1.083 56.957 56.400 -0.876 0.000 0.804 71 E CB 0.157 29.572 29.700 -0.475 0.000 0.740 71 E HN 0.239 nan 8.360 nan 0.000 0.454 72 Q N 0.109 119.820 119.800 -0.148 0.000 2.084 72 Q HA -0.099 4.240 4.340 -0.003 0.000 0.202 72 Q C 2.367 178.339 176.000 -0.046 0.000 0.978 72 Q CA 1.328 57.092 55.803 -0.065 0.000 0.844 72 Q CB -0.305 28.401 28.738 -0.053 0.000 0.898 72 Q HN 0.190 nan 8.270 nan 0.000 0.426 73 S N 0.292 115.958 115.700 -0.056 0.000 2.368 73 S HA -0.091 4.377 4.470 -0.003 0.000 0.225 73 S C 1.661 176.166 174.600 -0.157 0.000 1.030 73 S CA 1.002 59.132 58.200 -0.118 0.000 0.999 73 S CB -0.285 62.809 63.200 -0.177 0.000 0.844 73 S HN 0.306 nan 8.310 nan 0.000 0.459 74 F N 1.475 121.381 119.950 -0.074 0.000 2.259 74 F HA 0.073 4.598 4.527 -0.002 0.000 0.298 74 F C 2.441 178.245 175.800 0.006 0.000 1.088 74 F CA 0.753 58.756 58.000 0.004 0.000 1.358 74 F CB -0.300 38.737 39.000 0.062 0.000 1.040 74 F HN 0.072 nan 8.300 nan 0.000 0.505 75 R N 0.505 121.082 120.500 0.128 0.000 2.081 75 R HA -0.132 4.207 4.340 -0.003 0.000 0.235 75 R C 2.013 178.339 176.300 0.043 0.000 1.131 75 R CA 1.684 57.835 56.100 0.085 0.000 0.960 75 R CB -0.526 29.801 30.300 0.044 0.000 0.856 75 R HN 0.183 nan 8.270 nan 0.000 0.436 76 V N 1.550 121.464 119.914 0.001 0.000 2.358 76 V HA -0.205 3.913 4.120 -0.003 0.000 0.246 76 V C 1.787 177.853 176.094 -0.046 0.000 1.047 76 V CA 1.967 64.251 62.300 -0.026 0.000 1.035 76 V CB -0.463 31.331 31.823 -0.047 0.000 0.658 76 V HN 0.355 nan 8.190 nan 0.000 0.452 77 D N 0.111 120.466 120.400 -0.075 0.000 2.144 77 D HA -0.114 4.524 4.640 -0.003 0.000 0.199 77 D C 2.161 178.420 176.300 -0.067 0.000 0.984 77 D CA 1.135 55.064 54.000 -0.119 0.000 0.834 77 D CB -0.145 40.536 40.800 -0.199 0.000 0.955 77 D HN 0.336 nan 8.370 nan 0.000 0.465 78 L N 0.515 121.760 121.223 0.037 0.000 2.042 78 L HA -0.158 4.181 4.340 -0.003 0.000 0.210 78 L C 2.678 179.572 176.870 0.040 0.000 1.076 78 L CA 1.120 56.016 54.840 0.093 0.000 0.749 78 L CB -0.217 41.943 42.059 0.168 0.000 0.893 78 L HN -0.051 nan 8.230 nan 0.000 0.432 79 R N -0.403 120.111 120.500 0.023 0.000 2.073 79 R HA -0.161 4.178 4.340 -0.003 0.000 0.234 79 R C 2.415 178.700 176.300 -0.025 0.000 1.134 79 R CA 2.118 58.223 56.100 0.008 0.000 0.952 79 R CB -0.784 29.518 30.300 0.005 0.000 0.850 79 R HN 0.543 nan 8.270 nan 0.000 0.433 80 T N -0.663 113.857 114.554 -0.056 0.000 2.857 80 T HA -0.017 4.331 4.350 -0.003 0.000 0.266 80 T C 2.058 176.694 174.700 -0.107 0.000 1.048 80 T CA 0.646 62.698 62.100 -0.080 0.000 1.139 80 T CB -0.309 68.501 68.868 -0.096 0.000 0.874 80 T HN 0.100 nan 8.240 nan 0.000 0.455 81 L N 0.274 121.399 121.223 -0.163 0.000 2.191 81 L HA 0.042 4.380 4.340 -0.003 0.000 0.212 81 L C 2.714 179.531 176.870 -0.089 0.000 1.103 81 L CA 0.784 55.479 54.840 -0.242 0.000 0.769 81 L CB -0.624 41.027 42.059 -0.680 0.000 0.908 81 L HN 0.273 nan 8.230 nan 0.000 0.438 82 L N -0.554 120.629 121.223 -0.067 0.000 1.989 82 L HA -0.202 4.136 4.340 -0.003 0.000 0.211 82 L C 2.601 179.473 176.870 0.004 0.000 1.071 82 L CA 1.755 56.569 54.840 -0.043 0.000 0.749 82 L CB -1.057 40.987 42.059 -0.026 0.000 0.890 82 L HN 0.359 nan 8.230 nan 0.000 0.431 83 G N -1.241 107.548 108.800 -0.017 0.000 2.402 83 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.216 83 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.216 83 G C 1.562 176.435 174.900 -0.044 0.000 1.162 83 G CA 0.833 45.920 45.100 -0.023 0.000 0.777 83 G HN 0.453 nan 8.290 nan 0.000 0.539 84 C N -0.781 118.472 119.300 -0.078 0.000 2.409 84 C HA 0.035 4.493 4.460 -0.003 0.000 0.284 84 C C 1.825 176.627 174.990 -0.313 0.000 1.354 84 C CA 0.276 59.178 59.018 -0.194 0.000 1.787 84 C CB -1.112 26.485 27.740 -0.238 0.000 1.900 84 C HN 0.517 nan 8.230 nan 0.000 0.520 85 Y N -0.170 120.100 120.300 -0.050 0.000 2.531 85 Y HA 0.215 4.764 4.550 -0.002 0.000 0.249 85 Y C 1.026 176.934 175.900 0.013 0.000 1.168 85 Y CA -0.081 58.025 58.100 0.009 0.000 1.226 85 Y CB -0.351 38.159 38.460 0.082 0.000 1.177 85 Y HN 0.174 nan 8.280 nan 0.000 0.527 86 N N 1.753 120.503 118.700 0.083 0.000 2.725 86 N HA -0.237 4.501 4.740 -0.003 0.000 0.251 86 N C -0.895 174.663 175.510 0.081 0.000 1.031 86 N CA 0.707 53.792 53.050 0.058 0.000 0.720 86 N CB -0.904 37.607 38.487 0.040 0.000 0.930 86 N HN 0.514 nan 8.380 nan 0.000 0.543 87 Q N -0.300 119.550 119.800 0.083 0.000 2.226 87 Q HA 0.507 4.845 4.340 -0.003 0.000 0.256 87 Q C 0.158 176.206 176.000 0.080 0.000 0.962 87 Q CA -0.708 55.147 55.803 0.087 0.000 0.887 87 Q CB 1.099 29.861 28.738 0.040 0.000 1.282 87 Q HN 0.286 nan 8.270 nan 0.000 0.449 88 S N 0.993 116.756 115.700 0.104 0.000 2.576 88 S HA -0.022 4.446 4.470 -0.003 0.000 0.272 88 S C 0.775 175.438 174.600 0.106 0.000 1.352 88 S CA -0.296 57.958 58.200 0.089 0.000 1.021 88 S CB 0.656 63.906 63.200 0.083 0.000 0.887 88 S HN 0.572 nan 8.310 nan 0.000 0.542 89 K N 0.940 121.387 120.400 0.078 0.000 2.418 89 K HA 0.034 4.353 4.320 -0.003 0.000 0.195 89 K C 1.414 178.067 176.600 0.088 0.000 1.035 89 K CA 0.417 56.751 56.287 0.079 0.000 1.003 89 K CB -0.283 32.249 32.500 0.052 0.000 0.793 89 K HN 0.774 nan 8.250 nan 0.000 0.494 90 G N 0.029 108.877 108.800 0.081 0.000 3.337 90 G HA2 0.167 4.126 3.960 -0.003 0.000 0.246 90 G HA3 0.167 4.126 3.960 -0.003 0.000 0.246 90 G C 0.211 175.145 174.900 0.057 0.000 1.131 90 G CA -0.231 44.906 45.100 0.063 0.000 0.773 90 G HN 0.262 nan 8.290 nan 0.000 0.544 91 G N -0.219 108.638 108.800 0.096 0.000 2.437 91 G HA2 0.432 4.390 3.960 -0.003 0.000 0.319 91 G HA3 0.432 4.390 3.960 -0.003 0.000 0.319 91 G C -0.338 174.510 174.900 -0.086 0.000 1.158 91 G CA -0.231 44.870 45.100 0.001 0.000 0.899 91 G HN 0.173 nan 8.290 nan 0.000 0.502 92 S N -0.009 115.536 115.700 -0.258 0.000 2.537 92 S HA 0.512 4.980 4.470 -0.003 0.000 0.275 92 S C -0.428 173.825 174.600 -0.577 0.000 1.272 92 S CA -0.676 57.382 58.200 -0.237 0.000 1.050 92 S CB 0.156 63.269 63.200 -0.145 0.000 0.961 92 S HN 0.571 nan 8.310 nan 0.000 0.496 93 H N 1.741 120.803 119.070 -0.014 0.000 2.946 93 H HA 0.498 5.053 4.556 -0.003 0.000 0.365 93 H C -0.729 174.568 175.328 -0.052 0.000 1.197 93 H CA -0.612 55.381 56.048 -0.091 0.000 1.131 93 H CB 1.955 31.695 29.762 -0.038 0.000 1.849 93 H HN 0.531 nan 8.280 nan 0.000 0.555 94 T N 2.037 116.569 114.554 -0.036 0.000 2.893 94 T HA 0.508 4.856 4.350 -0.003 0.000 0.293 94 T C 0.165 174.941 174.700 0.126 0.000 1.027 94 T CA -0.599 61.524 62.100 0.038 0.000 0.988 94 T CB 1.351 70.209 68.868 -0.017 0.000 1.043 94 T HN 0.287 nan 8.240 nan 0.000 0.461 95 I N 2.510 123.226 120.570 0.243 0.000 2.433 95 I HA 0.458 4.626 4.170 -0.003 0.000 0.292 95 I C -0.218 176.047 176.117 0.247 0.000 1.001 95 I CA -0.749 60.757 61.300 0.343 0.000 1.119 95 I CB 2.013 40.318 38.000 0.509 0.000 1.289 95 I HN 0.428 nan 8.210 nan 0.000 0.438 96 Q N 4.336 124.270 119.800 0.223 0.000 2.423 96 Q HA 0.790 5.129 4.340 -0.003 0.000 0.278 96 Q C -1.551 174.491 176.000 0.070 0.000 1.097 96 Q CA -0.815 55.053 55.803 0.109 0.000 0.809 96 Q CB 3.627 32.409 28.738 0.073 0.000 1.391 96 Q HN 0.396 nan 8.270 nan 0.000 0.428 97 V N 1.907 121.784 119.914 -0.063 0.000 2.971 97 V HA 0.569 4.687 4.120 -0.003 0.000 0.309 97 V C -0.996 174.958 176.094 -0.234 0.000 1.130 97 V CA -0.685 61.488 62.300 -0.211 0.000 0.964 97 V CB 2.206 33.833 31.823 -0.327 0.000 1.029 97 V HN 0.660 nan 8.190 nan 0.000 0.427 98 I N 2.497 122.914 120.570 -0.255 0.000 2.447 98 I HA 0.596 4.764 4.170 -0.003 0.000 0.287 98 I C -0.406 175.663 176.117 -0.078 0.000 1.023 98 I CA -0.141 60.932 61.300 -0.377 0.000 1.083 98 I CB 1.976 39.622 38.000 -0.590 0.000 1.245 98 I HN 0.637 nan 8.210 nan 0.000 0.434 99 S N 4.094 119.835 115.700 0.069 0.000 2.557 99 S HA 0.960 5.428 4.470 -0.003 0.000 0.291 99 S C -0.440 174.413 174.600 0.423 0.000 1.116 99 S CA -0.175 58.175 58.200 0.251 0.000 0.992 99 S CB 1.717 65.044 63.200 0.212 0.000 1.028 99 S HN 0.999 nan 8.310 nan 0.000 0.484 100 G N 1.484 110.585 108.800 0.502 0.000 2.327 100 G HA2 0.406 4.364 3.960 -0.003 0.000 0.291 100 G HA3 0.406 4.364 3.960 -0.003 0.000 0.291 100 G C -1.026 174.152 174.900 0.465 0.000 1.290 100 G CA 0.024 45.448 45.100 0.541 0.000 0.857 100 G HN 1.634 nan 8.290 nan 0.000 0.520 101 c N -1.268 117.556 118.600 0.373 0.000 2.712 101 c HA 0.911 5.479 4.570 -0.003 0.000 0.308 101 c C -0.494 173.734 174.090 0.230 0.000 1.201 101 c CA -0.953 55.498 56.329 0.205 0.000 1.554 101 c CB 1.362 43.940 42.510 0.115 0.000 2.117 101 c HN 1.058 nan 8.230 nan 0.000 0.480 102 E N 1.484 121.759 120.200 0.126 0.000 2.176 102 E HA 0.690 5.039 4.350 -0.003 0.000 0.267 102 E C -1.395 175.242 176.600 0.062 0.000 0.893 102 E CA -0.425 56.063 56.400 0.147 0.000 0.761 102 E CB 1.726 31.528 29.700 0.170 0.000 1.133 102 E HN 0.701 nan 8.360 nan 0.000 0.409 103 V N 3.311 123.269 119.914 0.073 0.000 2.604 103 V HA 0.562 4.680 4.120 -0.003 0.000 0.305 103 V C 0.789 176.896 176.094 0.021 0.000 1.043 103 V CA -0.604 61.720 62.300 0.039 0.000 0.888 103 V CB 1.707 33.560 31.823 0.051 0.000 0.995 103 V HN 0.817 nan 8.190 nan 0.000 0.429 104 G N 1.608 110.408 108.800 -0.000 0.000 2.616 104 G HA2 0.342 4.300 3.960 -0.003 0.000 0.268 104 G HA3 0.342 4.300 3.960 -0.003 0.000 0.268 104 G C 1.091 175.986 174.900 -0.009 0.000 1.213 104 G CA 0.298 45.388 45.100 -0.017 0.000 0.926 104 G HN 0.954 nan 8.290 nan 0.000 0.523 105 S N -0.625 115.062 115.700 -0.021 0.000 2.469 105 S HA -0.138 4.330 4.470 -0.003 0.000 0.238 105 S C 1.378 175.977 174.600 -0.001 0.000 0.998 105 S CA 1.459 59.656 58.200 -0.006 0.000 0.957 105 S CB -0.092 63.098 63.200 -0.017 0.000 0.764 105 S HN 0.697 nan 8.310 nan 0.000 0.514 106 D N 0.457 120.852 120.400 -0.008 0.000 2.339 106 D HA 0.229 4.868 4.640 -0.003 0.000 0.217 106 D C 1.370 177.663 176.300 -0.011 0.000 1.050 106 D CA 0.523 54.517 54.000 -0.010 0.000 0.856 106 D CB -0.687 40.105 40.800 -0.014 0.000 0.922 106 D HN 0.516 nan 8.370 nan 0.000 0.518 107 G N 0.355 109.152 108.800 -0.005 0.000 2.159 107 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.256 107 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.256 107 G C 0.194 175.086 174.900 -0.014 0.000 0.977 107 G CA -0.219 44.876 45.100 -0.009 0.000 0.652 107 G HN 0.330 nan 8.290 nan 0.000 0.531 108 R N -0.348 120.143 120.500 -0.015 0.000 2.404 108 R HA 0.492 4.830 4.340 -0.003 0.000 0.291 108 R C 0.337 176.625 176.300 -0.020 0.000 1.025 108 R CA -1.041 55.047 56.100 -0.020 0.000 0.991 108 R CB 1.217 31.504 30.300 -0.022 0.000 1.053 108 R HN 0.314 nan 8.270 nan 0.000 0.479 109 L N 3.477 124.684 121.223 -0.027 0.000 2.462 109 L HA 0.027 4.365 4.340 -0.003 0.000 0.272 109 L C 0.821 177.666 176.870 -0.042 0.000 1.166 109 L CA 0.710 55.531 54.840 -0.033 0.000 0.880 109 L CB 0.276 42.309 42.059 -0.044 0.000 1.142 109 L HN 0.664 nan 8.230 nan 0.000 0.473 110 L N 3.474 124.672 121.223 -0.042 0.000 2.253 110 L HA 0.263 4.601 4.340 -0.003 0.000 0.205 110 L C 0.553 177.370 176.870 -0.087 0.000 1.078 110 L CA 0.118 54.930 54.840 -0.047 0.000 0.805 110 L CB 0.039 42.084 42.059 -0.024 0.000 0.963 110 L HN 0.664 nan 8.230 nan 0.000 0.459 111 R N -0.677 119.735 120.500 -0.146 0.000 2.594 111 R HA 0.527 4.865 4.340 -0.003 0.000 0.265 111 R C -1.050 174.970 176.300 -0.467 0.000 1.070 111 R CA -0.183 55.731 56.100 -0.309 0.000 0.909 111 R CB 1.712 31.793 30.300 -0.365 0.000 1.243 111 R HN -0.028 nan 8.270 nan 0.000 0.455 112 G N 2.520 111.048 108.800 -0.453 0.000 2.461 112 G HA2 0.584 4.542 3.960 -0.003 0.000 0.323 112 G HA3 0.584 4.542 3.960 -0.003 0.000 0.323 112 G C -1.646 173.019 174.900 -0.392 0.000 1.229 112 G CA -0.314 44.592 45.100 -0.323 0.000 0.941 112 G HN 0.354 nan 8.290 nan 0.000 0.477 113 Y N -0.000 120.371 120.300 0.119 0.000 2.409 113 Y HA 0.625 5.174 4.550 -0.003 0.000 0.343 113 Y C 0.198 176.188 175.900 0.150 0.000 0.973 113 Y CA -1.039 57.129 58.100 0.114 0.000 1.064 113 Y CB 2.960 41.476 38.460 0.093 0.000 1.207 113 Y HN 0.471 nan 8.280 nan 0.000 0.452 114 Q N 3.274 123.269 119.800 0.326 0.000 3.258 114 Q HA 0.267 4.605 4.340 -0.003 0.000 0.214 114 Q C -1.827 174.435 176.000 0.436 0.000 0.873 114 Q CA -0.538 55.471 55.803 0.343 0.000 0.752 114 Q CB 0.803 29.770 28.738 0.382 0.000 1.396 114 Q HN 0.734 nan 8.270 nan 0.000 0.463 115 Q N 1.398 121.378 119.800 0.301 0.000 2.375 115 Q HA 0.600 4.938 4.340 -0.003 0.000 0.271 115 Q C -1.148 175.009 176.000 0.262 0.000 1.074 115 Q CA -0.929 55.085 55.803 0.352 0.000 0.808 115 Q CB 1.899 30.781 28.738 0.239 0.000 1.327 115 Q HN 0.347 nan 8.270 nan 0.000 0.441 116 Y N 0.167 120.645 120.300 0.295 0.000 2.562 116 Y HA 0.803 5.352 4.550 -0.002 0.000 0.343 116 Y C -0.414 175.646 175.900 0.266 0.000 1.025 116 Y CA -0.744 57.525 58.100 0.281 0.000 1.082 116 Y CB 2.690 41.342 38.460 0.321 0.000 1.264 116 Y HN 0.894 nan 8.280 nan 0.000 0.478 117 A N 1.535 124.594 122.820 0.398 0.000 2.486 117 A HA 0.657 4.976 4.320 -0.003 0.000 0.300 117 A C -2.492 175.273 177.584 0.301 0.000 1.048 117 A CA -0.650 51.572 52.037 0.309 0.000 0.696 117 A CB 1.134 20.246 19.000 0.186 0.000 1.278 117 A HN 0.615 nan 8.150 nan 0.000 0.405 118 Y N 1.429 121.791 120.300 0.103 0.000 2.350 118 Y HA 0.453 5.001 4.550 -0.003 0.000 0.338 118 Y C -0.100 175.783 175.900 -0.028 0.000 0.961 118 Y CA -0.863 57.225 58.100 -0.020 0.000 1.100 118 Y CB 1.180 39.543 38.460 -0.162 0.000 1.179 118 Y HN 0.885 nan 8.280 nan 0.000 0.454 119 D N 4.493 124.572 120.400 -0.534 0.000 2.701 119 D HA -0.191 4.447 4.640 -0.003 0.000 0.235 119 D C 1.188 177.395 176.300 -0.155 0.000 1.155 119 D CA 1.976 55.735 54.000 -0.401 0.000 0.649 119 D CB -1.132 39.346 40.800 -0.537 0.000 1.050 119 D HN 1.244 nan 8.370 nan 0.000 0.425 120 G N -1.950 106.814 108.800 -0.060 0.000 2.184 120 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.264 120 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.264 120 G C 0.466 175.386 174.900 0.032 0.000 0.975 120 G CA 0.429 45.527 45.100 -0.004 0.000 0.642 120 G HN 0.623 nan 8.290 nan 0.000 0.536 121 C N 1.096 120.429 119.300 0.055 0.000 2.417 121 C HA 0.596 5.055 4.460 -0.003 0.000 0.324 121 C C 0.217 175.309 174.990 0.169 0.000 1.240 121 C CA -1.350 57.726 59.018 0.097 0.000 1.632 121 C CB 1.361 29.155 27.740 0.090 0.000 2.241 121 C HN 0.455 nan 8.230 nan 0.000 0.499 122 D N 0.609 121.105 120.400 0.160 0.000 2.571 122 D HA -0.020 4.619 4.640 -0.003 0.000 0.231 122 D C -0.015 176.444 176.300 0.266 0.000 1.133 122 D CA 0.726 54.847 54.000 0.202 0.000 0.862 122 D CB 0.515 41.406 40.800 0.152 0.000 1.179 122 D HN 0.740 nan 8.370 nan 0.000 0.474 123 Y N 2.320 122.726 120.300 0.176 0.000 2.740 123 Y HA 0.397 4.946 4.550 -0.002 0.000 0.257 123 Y C 0.144 176.105 175.900 0.101 0.000 1.064 123 Y CA 0.004 58.193 58.100 0.148 0.000 1.351 123 Y CB 0.713 39.268 38.460 0.159 0.000 1.439 123 Y HN 0.424 nan 8.280 nan 0.000 0.488 124 I N 0.674 121.414 120.570 0.283 0.000 2.841 124 I HA 0.652 4.820 4.170 -0.003 0.000 0.298 124 I C -1.896 174.492 176.117 0.453 0.000 1.304 124 I CA -0.989 60.431 61.300 0.200 0.000 1.019 124 I CB 2.101 40.079 38.000 -0.036 0.000 1.282 124 I HN 0.193 nan 8.210 nan 0.000 0.432 125 A N 5.800 128.915 122.820 0.492 0.000 2.549 125 A HA 0.669 4.988 4.320 -0.003 0.000 0.297 125 A C -1.845 176.070 177.584 0.552 0.000 1.061 125 A CA -0.527 51.832 52.037 0.536 0.000 0.690 125 A CB 1.735 20.937 19.000 0.336 0.000 1.287 125 A HN 0.624 nan 8.150 nan 0.000 0.402 126 L N 1.958 123.407 121.223 0.377 0.000 2.367 126 L HA 0.329 4.668 4.340 -0.003 0.000 0.275 126 L C -0.013 176.809 176.870 -0.080 0.000 1.129 126 L CA -0.084 54.647 54.840 -0.181 0.000 0.839 126 L CB 0.112 41.962 42.059 -0.347 0.000 1.133 126 L HN 0.696 nan 8.230 nan 0.000 0.453 127 N N 3.295 121.905 118.700 -0.151 0.000 2.424 127 N HA 0.053 4.791 4.740 -0.003 0.000 0.257 127 N C 0.755 176.211 175.510 -0.091 0.000 1.250 127 N CA -0.231 52.779 53.050 -0.067 0.000 0.946 127 N CB 0.486 38.941 38.487 -0.053 0.000 1.175 127 N HN 0.623 nan 8.380 nan 0.000 0.477 128 E N 0.033 120.201 120.200 -0.054 0.000 2.219 128 E HA -0.226 4.122 4.350 -0.003 0.000 0.198 128 E C 0.505 177.057 176.600 -0.081 0.000 0.998 128 E CA 1.264 57.624 56.400 -0.068 0.000 0.818 128 E CB -0.032 29.643 29.700 -0.042 0.000 0.741 128 E HN 0.580 nan 8.360 nan 0.000 0.477 129 D N 0.375 120.727 120.400 -0.079 0.000 2.348 129 D HA -0.153 4.486 4.640 -0.003 0.000 0.216 129 D C 0.957 177.196 176.300 -0.102 0.000 0.970 129 D CA 0.324 54.278 54.000 -0.077 0.000 0.889 129 D CB -0.325 40.437 40.800 -0.064 0.000 0.912 129 D HN 0.193 nan 8.370 nan 0.000 0.524 130 L N -1.615 119.521 121.223 -0.144 0.000 4.001 130 L HA -0.304 4.035 4.340 -0.003 0.000 0.413 130 L C 1.065 177.816 176.870 -0.197 0.000 1.185 130 L CA 0.863 55.596 54.840 -0.178 0.000 0.963 130 L CB -1.525 40.466 42.059 -0.114 0.000 1.976 130 L HN 0.201 nan 8.230 nan 0.000 0.939 131 K N -1.136 119.139 120.400 -0.208 0.000 2.504 131 K HA 0.164 4.482 4.320 -0.003 0.000 0.203 131 K C 0.890 177.364 176.600 -0.210 0.000 1.350 131 K CA 0.975 57.163 56.287 -0.166 0.000 0.953 131 K CB 1.100 33.551 32.500 -0.081 0.000 1.243 131 K HN 0.473 nan 8.250 nan 0.000 0.534 132 T N -1.784 112.622 114.554 -0.246 0.000 2.930 132 T HA 0.557 4.905 4.350 -0.003 0.000 0.290 132 T C -1.074 173.440 174.700 -0.311 0.000 1.052 132 T CA -0.841 61.154 62.100 -0.174 0.000 1.017 132 T CB 1.269 70.124 68.868 -0.020 0.000 1.137 132 T HN 0.067 nan 8.240 nan 0.000 0.511 133 W N -0.107 121.250 121.300 0.095 0.000 2.706 133 W HA 0.600 5.258 4.660 -0.003 0.000 0.346 133 W C -0.337 176.224 176.519 0.071 0.000 1.071 133 W CA -0.774 56.638 57.345 0.112 0.000 1.206 133 W CB 1.907 31.455 29.460 0.146 0.000 1.413 133 W HN 0.577 nan 8.180 nan 0.000 0.542 134 T N 2.421 117.173 114.554 0.330 0.000 2.809 134 T HA 0.589 4.937 4.350 -0.003 0.000 0.296 134 T C -0.331 174.459 174.700 0.150 0.000 1.015 134 T CA -0.438 61.774 62.100 0.188 0.000 0.954 134 T CB 0.437 69.391 68.868 0.143 0.000 0.950 134 T HN 0.485 nan 8.240 nan 0.000 0.450 135 A N 2.330 125.185 122.820 0.058 0.000 2.289 135 A HA 0.717 5.035 4.320 -0.003 0.000 0.298 135 A C 1.325 178.873 177.584 -0.060 0.000 1.208 135 A CA -0.552 51.441 52.037 -0.074 0.000 0.845 135 A CB 0.407 19.314 19.000 -0.155 0.000 1.125 135 A HN 0.939 nan 8.150 nan 0.000 0.517 136 A N 2.216 124.994 122.820 -0.071 0.000 2.123 136 A HA 0.334 4.652 4.320 -0.003 0.000 0.214 136 A C 0.630 178.201 177.584 -0.020 0.000 1.152 136 A CA 1.432 53.463 52.037 -0.009 0.000 0.728 136 A CB -0.308 18.722 19.000 0.051 0.000 0.814 136 A HN 0.933 nan 8.150 nan 0.000 0.464 137 D N -4.175 116.174 120.400 -0.086 0.000 2.759 137 D HA 0.209 4.848 4.640 -0.003 0.000 0.321 137 D C 0.717 176.941 176.300 -0.127 0.000 1.267 137 D CA -0.396 53.571 54.000 -0.056 0.000 0.933 137 D CB -0.082 40.742 40.800 0.040 0.000 1.431 137 D HN -0.088 nan 8.370 nan 0.000 0.504 138 M N 0.303 119.839 119.600 -0.106 0.000 2.065 138 M HA -0.111 4.368 4.480 -0.003 0.000 0.259 138 M C 1.841 178.015 176.300 -0.210 0.000 1.069 138 M CA 2.566 57.781 55.300 -0.141 0.000 1.110 138 M CB -0.402 32.126 32.600 -0.121 0.000 1.328 138 M HN 0.578 nan 8.290 nan 0.000 0.405 139 A N 0.273 122.933 122.820 -0.267 0.000 1.948 139 A HA -0.122 4.196 4.320 -0.003 0.000 0.220 139 A C 2.259 179.652 177.584 -0.319 0.000 1.177 139 A CA 2.063 53.910 52.037 -0.317 0.000 0.636 139 A CB -1.246 17.442 19.000 -0.519 0.000 0.815 139 A HN 0.710 nan 8.150 nan 0.000 0.449 140 A N -0.626 121.873 122.820 -0.534 0.000 2.121 140 A HA 0.097 4.415 4.320 -0.003 0.000 0.218 140 A C 2.003 179.290 177.584 -0.495 0.000 1.154 140 A CA 1.124 52.625 52.037 -0.894 0.000 0.679 140 A CB -0.526 17.750 19.000 -1.208 0.000 0.795 140 A HN 0.495 nan 8.150 nan 0.000 0.458 141 L N -0.369 120.663 121.223 -0.318 0.000 2.201 141 L HA -0.149 4.190 4.340 -0.003 0.000 0.212 141 L C 2.135 178.891 176.870 -0.190 0.000 1.105 141 L CA 0.459 55.172 54.840 -0.211 0.000 0.775 141 L CB -0.405 41.563 42.059 -0.153 0.000 0.913 141 L HN 0.324 nan 8.230 nan 0.000 0.440 142 I N -0.370 120.072 120.570 -0.213 0.000 2.233 142 I HA -0.203 3.966 4.170 -0.003 0.000 0.243 142 I C 2.531 178.510 176.117 -0.230 0.000 1.093 142 I CA 1.508 62.706 61.300 -0.170 0.000 1.380 142 I CB -1.453 36.448 38.000 -0.165 0.000 1.067 142 I HN 0.218 nan 8.210 nan 0.000 0.413 143 T N 0.989 115.318 114.554 -0.374 0.000 2.684 143 T HA -0.237 4.111 4.350 -0.003 0.000 0.267 143 T C 1.971 176.236 174.700 -0.726 0.000 1.036 143 T CA 1.707 63.402 62.100 -0.675 0.000 1.148 143 T CB -0.182 68.177 68.868 -0.848 0.000 0.863 143 T HN 0.285 nan 8.240 nan 0.000 0.436 144 K N 0.040 120.131 120.400 -0.515 0.000 2.044 144 K HA -0.267 4.052 4.320 -0.003 0.000 0.210 144 K C 2.288 178.808 176.600 -0.133 0.000 1.049 144 K CA 1.958 58.041 56.287 -0.341 0.000 0.927 144 K CB -0.258 32.156 32.500 -0.143 0.000 0.713 144 K HN 0.413 nan 8.250 nan 0.000 0.443 145 H N 0.639 119.614 119.070 -0.158 0.000 2.319 145 H HA -0.052 4.503 4.556 -0.003 0.000 0.299 145 H C 1.697 176.997 175.328 -0.047 0.000 1.092 145 H CA 2.199 58.203 56.048 -0.072 0.000 1.302 145 H CB 0.167 29.883 29.762 -0.078 0.000 1.373 145 H HN 0.165 nan 8.280 nan 0.000 0.497 146 K N -0.780 119.543 120.400 -0.130 0.000 2.057 146 K HA -0.169 4.150 4.320 -0.003 0.000 0.207 146 K C 1.977 178.602 176.600 0.041 0.000 1.049 146 K CA 1.277 57.500 56.287 -0.107 0.000 0.931 146 K CB -0.167 32.276 32.500 -0.095 0.000 0.714 146 K HN 0.382 nan 8.250 nan 0.000 0.440 147 W N 1.815 122.967 121.300 -0.247 0.000 2.467 147 W HA -0.039 4.620 4.660 -0.003 0.000 0.275 147 W C 1.692 178.170 176.519 -0.068 0.000 1.239 147 W CA 0.494 57.700 57.345 -0.232 0.000 1.266 147 W CB -0.496 28.635 29.460 -0.549 0.000 1.112 147 W HN 0.203 nan 8.180 nan 0.000 0.576 148 E N -0.308 119.982 120.200 0.151 0.000 2.047 148 E HA -0.203 4.146 4.350 -0.003 0.000 0.191 148 E C 2.116 178.739 176.600 0.040 0.000 0.987 148 E CA 1.080 57.569 56.400 0.149 0.000 0.799 148 E CB -0.268 29.496 29.700 0.107 0.000 0.752 148 E HN 0.172 nan 8.360 nan 0.000 0.449 149 Q N 0.018 119.768 119.800 -0.083 0.000 2.170 149 Q HA -0.081 4.257 4.340 -0.003 0.000 0.203 149 Q C 1.981 177.969 176.000 -0.021 0.000 0.976 149 Q CA 1.294 57.041 55.803 -0.093 0.000 0.858 149 Q CB -0.130 28.495 28.738 -0.190 0.000 0.907 149 Q HN 0.226 nan 8.270 nan 0.000 0.433 150 A N -0.182 122.645 122.820 0.012 0.000 2.178 150 A HA 0.330 4.649 4.320 -0.003 0.000 0.211 150 A C 1.422 179.019 177.584 0.023 0.000 1.157 150 A CA 0.870 52.917 52.037 0.017 0.000 0.780 150 A CB -0.134 18.881 19.000 0.026 0.000 0.828 150 A HN 0.407 nan 8.150 nan 0.000 0.476 151 G N -0.024 108.811 108.800 0.058 0.000 2.182 151 G HA2 -0.306 3.653 3.960 -0.003 0.000 0.248 151 G HA3 -0.306 3.653 3.960 -0.003 0.000 0.248 151 G C 0.551 175.494 174.900 0.072 0.000 1.042 151 G CA 0.953 46.095 45.100 0.070 0.000 0.775 151 G HN 0.567 nan 8.290 nan 0.000 0.501 152 E N 0.321 120.570 120.200 0.081 0.000 2.110 152 E HA 0.108 4.457 4.350 -0.003 0.000 0.193 152 E C 2.694 179.416 176.600 0.204 0.000 0.988 152 E CA 2.356 58.758 56.400 0.004 0.000 0.804 152 E CB -0.532 28.947 29.700 -0.368 0.000 0.745 152 E HN 1.028 nan 8.360 nan 0.000 0.458 153 A N 0.441 123.483 122.820 0.369 0.000 1.902 153 A HA -0.213 4.105 4.320 -0.003 0.000 0.217 153 A C 2.023 179.625 177.584 0.030 0.000 1.181 153 A CA 1.842 53.949 52.037 0.117 0.000 0.623 153 A CB -0.623 18.341 19.000 -0.061 0.000 0.818 153 A HN 0.308 nan 8.150 nan 0.000 0.443 154 E N -0.593 119.638 120.200 0.052 0.000 2.077 154 E HA -0.152 4.196 4.350 -0.003 0.000 0.193 154 E C 2.177 178.799 176.600 0.036 0.000 0.989 154 E CA 1.279 57.697 56.400 0.029 0.000 0.800 154 E CB -0.227 29.491 29.700 0.030 0.000 0.746 154 E HN 0.621 nan 8.360 nan 0.000 0.452 155 R N 0.403 120.927 120.500 0.039 0.000 2.081 155 R HA -0.098 4.240 4.340 -0.003 0.000 0.235 155 R C 2.168 178.514 176.300 0.077 0.000 1.131 155 R CA 1.060 57.184 56.100 0.039 0.000 0.960 155 R CB -0.248 30.050 30.300 -0.002 0.000 0.856 155 R HN 0.201 nan 8.270 nan 0.000 0.436 156 L N 0.173 121.442 121.223 0.076 0.000 2.056 156 L HA -0.132 4.207 4.340 -0.003 0.000 0.207 156 L C 2.860 179.812 176.870 0.136 0.000 1.078 156 L CA 1.284 56.199 54.840 0.125 0.000 0.749 156 L CB -0.343 41.779 42.059 0.105 0.000 0.901 156 L HN 0.236 nan 8.230 nan 0.000 0.433 157 R N -0.012 120.521 120.500 0.054 0.000 2.091 157 R HA -0.209 4.129 4.340 -0.003 0.000 0.238 157 R C 2.262 178.591 176.300 0.048 0.000 1.136 157 R CA 1.513 57.629 56.100 0.027 0.000 0.959 157 R CB -0.246 30.048 30.300 -0.010 0.000 0.856 157 R HN 0.367 nan 8.270 nan 0.000 0.437 158 A N 0.089 122.948 122.820 0.066 0.000 1.877 158 A HA -0.233 4.086 4.320 -0.003 0.000 0.216 158 A C 2.032 179.671 177.584 0.090 0.000 1.186 158 A CA 1.455 53.530 52.037 0.064 0.000 0.620 158 A CB -0.935 18.105 19.000 0.067 0.000 0.822 158 A HN 0.645 nan 8.150 nan 0.000 0.443 159 Y N 0.482 120.808 120.300 0.044 0.000 2.145 159 Y HA -0.138 4.411 4.550 -0.003 0.000 0.286 159 Y C 1.904 177.859 175.900 0.092 0.000 1.145 159 Y CA 1.903 60.048 58.100 0.075 0.000 1.148 159 Y CB -0.311 38.195 38.460 0.077 0.000 0.981 159 Y HN 0.199 nan 8.280 nan 0.000 0.507 160 L N 0.024 121.272 121.223 0.042 0.000 2.093 160 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 160 L C 2.207 179.025 176.870 -0.086 0.000 1.085 160 L CA 1.711 56.529 54.840 -0.037 0.000 0.755 160 L CB -0.449 41.664 42.059 0.092 0.000 0.904 160 L HN 0.265 nan 8.230 nan 0.000 0.435 161 E N -0.590 119.579 120.200 -0.052 0.000 2.299 161 E HA -0.021 4.327 4.350 -0.003 0.000 0.193 161 E C 1.764 178.326 176.600 -0.063 0.000 0.998 161 E CA 0.622 56.992 56.400 -0.050 0.000 0.851 161 E CB 0.172 29.853 29.700 -0.031 0.000 0.795 161 E HN 0.537 nan 8.360 nan 0.000 0.492 162 G N 0.440 109.193 108.800 -0.079 0.000 2.495 162 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.219 162 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.219 162 G C 1.412 176.251 174.900 -0.102 0.000 1.875 162 G CA 0.396 45.452 45.100 -0.074 0.000 0.757 162 G HN 0.030 nan 8.290 nan 0.000 0.682 163 T N 0.672 115.170 114.554 -0.093 0.000 2.620 163 T HA -0.293 4.056 4.350 -0.003 0.000 0.267 163 T C 2.289 176.982 174.700 -0.012 0.000 1.044 163 T CA 1.751 63.846 62.100 -0.009 0.000 1.161 163 T CB -0.766 68.162 68.868 0.100 0.000 0.862 163 T HN 0.354 nan 8.240 nan 0.000 0.438 164 c N 1.006 119.371 118.600 -0.390 0.000 2.436 164 c HA -0.062 4.507 4.570 -0.003 0.000 0.277 164 c C 2.827 176.926 174.090 0.016 0.000 1.241 164 c CA 0.785 56.996 56.329 -0.198 0.000 1.721 164 c CB -1.254 41.035 42.510 -0.368 0.000 2.043 164 c HN 0.431 nan 8.230 nan 0.000 0.472 165 V N 0.735 120.619 119.914 -0.050 0.000 2.343 165 V HA -0.215 3.903 4.120 -0.003 0.000 0.247 165 V C 2.351 178.409 176.094 -0.059 0.000 1.051 165 V CA 2.432 64.716 62.300 -0.026 0.000 1.036 165 V CB -0.866 30.930 31.823 -0.045 0.000 0.654 165 V HN 0.607 nan 8.190 nan 0.000 0.451 166 E N -1.056 119.077 120.200 -0.111 0.000 2.077 166 E HA -0.253 4.095 4.350 -0.003 0.000 0.193 166 E C 2.032 178.428 176.600 -0.339 0.000 0.989 166 E CA 1.877 58.136 56.400 -0.236 0.000 0.800 166 E CB -0.235 29.278 29.700 -0.312 0.000 0.746 166 E HN 0.724 nan 8.360 nan 0.000 0.452 167 W N 0.540 121.721 121.300 -0.200 0.000 2.388 167 W HA -0.087 4.571 4.660 -0.003 0.000 0.294 167 W C 2.154 178.325 176.519 -0.580 0.000 1.212 167 W CA 0.091 57.177 57.345 -0.432 0.000 1.271 167 W CB -0.316 28.991 29.460 -0.255 0.000 1.126 167 W HN 0.130 nan 8.180 nan 0.000 0.535 168 L N 1.214 122.443 121.223 0.009 0.000 2.042 168 L HA -0.155 4.183 4.340 -0.003 0.000 0.210 168 L C 2.501 179.339 176.870 -0.053 0.000 1.076 168 L CA 1.966 56.844 54.840 0.063 0.000 0.749 168 L CB -0.977 41.151 42.059 0.114 0.000 0.893 168 L HN -0.010 nan 8.230 nan 0.000 0.432 169 R N -0.587 119.852 120.500 -0.103 0.000 2.083 169 R HA -0.230 4.108 4.340 -0.003 0.000 0.237 169 R C 2.586 178.793 176.300 -0.155 0.000 1.137 169 R CA 1.863 57.890 56.100 -0.121 0.000 0.951 169 R CB -0.302 29.921 30.300 -0.129 0.000 0.851 169 R HN 0.414 nan 8.270 nan 0.000 0.434 170 R N -0.712 119.649 120.500 -0.231 0.000 2.073 170 R HA -0.187 4.151 4.340 -0.003 0.000 0.234 170 R C 1.996 178.267 176.300 -0.048 0.000 1.134 170 R CA 1.926 57.902 56.100 -0.207 0.000 0.952 170 R CB -0.401 29.686 30.300 -0.355 0.000 0.850 170 R HN 0.267 nan 8.270 nan 0.000 0.433 171 Y N 0.746 121.072 120.300 0.044 0.000 2.224 171 Y HA -0.153 4.395 4.550 -0.002 0.000 0.289 171 Y C 2.129 177.824 175.900 -0.342 0.000 1.146 171 Y CA 0.824 58.924 58.100 -0.000 0.000 1.182 171 Y CB -0.630 37.813 38.460 -0.028 0.000 0.983 171 Y HN 0.074 nan 8.280 nan 0.000 0.524 172 L N -0.143 120.983 121.223 -0.162 0.000 2.083 172 L HA -0.225 4.114 4.340 -0.003 0.000 0.209 172 L C 2.573 179.257 176.870 -0.309 0.000 1.083 172 L CA 1.508 56.153 54.840 -0.326 0.000 0.752 172 L CB -0.453 41.440 42.059 -0.277 0.000 0.899 172 L HN 0.146 nan 8.230 nan 0.000 0.433 173 K N 0.625 120.909 120.400 -0.193 0.000 2.002 173 K HA -0.194 4.124 4.320 -0.003 0.000 0.209 173 K C 1.741 178.250 176.600 -0.152 0.000 1.048 173 K CA 1.991 58.190 56.287 -0.147 0.000 0.930 173 K CB -0.101 32.341 32.500 -0.097 0.000 0.714 173 K HN 0.413 nan 8.250 nan 0.000 0.438 174 N N -1.038 117.595 118.700 -0.112 0.000 2.309 174 N HA -0.094 4.644 4.740 -0.003 0.000 0.182 174 N C 1.315 176.683 175.510 -0.237 0.000 1.018 174 N CA 0.798 53.833 53.050 -0.025 0.000 0.876 174 N CB 0.054 38.682 38.487 0.234 0.000 0.972 174 N HN 0.256 nan 8.380 nan 0.000 0.434 175 G N 0.723 109.035 108.800 -0.812 0.000 3.393 175 G HA2 -0.066 3.892 3.960 -0.003 0.000 0.255 175 G HA3 -0.066 3.892 3.960 -0.003 0.000 0.255 175 G C 1.011 175.470 174.900 -0.734 0.000 1.097 175 G CA -0.365 43.893 45.100 -1.403 0.000 0.780 175 G HN 0.279 nan 8.290 nan 0.000 0.540 176 N N 1.726 120.168 118.700 -0.430 0.000 2.272 176 N HA -0.136 4.602 4.740 -0.003 0.000 0.185 176 N C 2.083 177.491 175.510 -0.171 0.000 1.014 176 N CA 1.376 54.268 53.050 -0.264 0.000 0.870 176 N CB -0.420 37.960 38.487 -0.179 0.000 0.975 176 N HN 0.193 nan 8.380 nan 0.000 0.433 177 A N 0.682 123.414 122.820 -0.146 0.000 1.877 177 A HA -0.146 4.172 4.320 -0.003 0.000 0.216 177 A C 2.424 179.981 177.584 -0.046 0.000 1.186 177 A CA 2.661 54.659 52.037 -0.065 0.000 0.620 177 A CB -1.124 17.861 19.000 -0.025 0.000 0.822 177 A HN 0.662 nan 8.150 nan 0.000 0.443 178 T N -2.368 112.149 114.554 -0.062 0.000 3.033 178 T HA 0.362 4.711 4.350 -0.003 0.000 0.248 178 T C 0.920 175.610 174.700 -0.017 0.000 1.040 178 T CA 0.005 62.100 62.100 -0.008 0.000 1.133 178 T CB -0.511 68.408 68.868 0.084 0.000 0.895 178 T HN 0.207 nan 8.240 nan 0.000 0.465 179 L N 1.458 122.626 121.223 -0.091 0.000 2.474 179 L HA 0.290 4.629 4.340 -0.003 0.000 0.259 179 L C 1.107 177.974 176.870 -0.004 0.000 1.232 179 L CA -0.409 54.406 54.840 -0.042 0.000 0.821 179 L CB -0.016 41.928 42.059 -0.191 0.000 1.108 179 L HN 0.230 nan 8.230 nan 0.000 0.495 180 L N -2.854 118.414 121.223 0.075 0.000 5.174 180 L HA -0.248 4.090 4.340 -0.003 0.000 0.420 180 L C 0.567 177.506 176.870 0.115 0.000 0.973 180 L CA 0.326 55.226 54.840 0.100 0.000 1.381 180 L CB -1.172 40.912 42.059 0.042 0.000 1.819 180 L HN 0.715 nan 8.230 nan 0.000 0.645 181 R N 2.247 122.822 120.500 0.125 0.000 2.500 181 R HA 0.615 4.953 4.340 -0.003 0.000 0.275 181 R C 0.036 176.482 176.300 0.243 0.000 1.051 181 R CA 0.764 56.942 56.100 0.131 0.000 1.088 181 R CB 1.111 31.450 30.300 0.066 0.000 1.063 181 R HN 0.224 nan 8.270 nan 0.000 0.511 182 T N -0.538 114.157 114.554 0.235 0.000 2.900 182 T HA 0.519 4.867 4.350 -0.003 0.000 0.303 182 T C -1.259 173.614 174.700 0.288 0.000 1.142 182 T CA -1.025 61.279 62.100 0.340 0.000 1.007 182 T CB 1.705 70.741 68.868 0.279 0.000 1.156 182 T HN 0.460 nan 8.240 nan 0.000 0.490 183 D N 1.704 122.321 120.400 0.361 0.000 2.620 183 D HA 0.409 5.047 4.640 -0.003 0.000 0.252 183 D C -0.398 176.043 176.300 0.235 0.000 1.207 183 D CA -0.420 53.733 54.000 0.255 0.000 0.884 183 D CB 2.244 43.187 40.800 0.238 0.000 1.262 183 D HN 0.544 nan 8.370 nan 0.000 0.552 184 S N 2.612 118.412 115.700 0.165 0.000 2.585 184 S HA 0.299 4.768 4.470 -0.003 0.000 0.273 184 S C -2.053 172.574 174.600 0.044 0.000 1.339 184 S CA -0.850 57.404 58.200 0.090 0.000 1.028 184 S CB 0.802 64.061 63.200 0.099 0.000 0.906 184 S HN 0.370 nan 8.310 nan 0.000 0.528 185 P HA 0.240 nan 4.420 nan 0.000 0.275 185 P C -1.142 176.206 177.300 0.079 0.000 1.228 185 P CA -0.434 62.695 63.100 0.048 0.000 0.786 185 P CB 0.557 32.139 31.700 -0.198 0.000 0.927 186 K N 1.419 121.907 120.400 0.148 0.000 2.240 186 K HA 0.647 4.966 4.320 -0.003 0.000 0.271 186 K C -0.287 176.425 176.600 0.188 0.000 1.018 186 K CA -0.559 55.806 56.287 0.129 0.000 0.874 186 K CB 1.582 34.153 32.500 0.118 0.000 1.098 186 K HN 0.501 nan 8.250 nan 0.000 0.458 187 A N 3.142 126.058 122.820 0.161 0.000 2.380 187 A HA 0.685 5.003 4.320 -0.003 0.000 0.315 187 A C -1.125 176.631 177.584 0.286 0.000 1.101 187 A CA -0.623 51.541 52.037 0.211 0.000 0.771 187 A CB 0.967 20.017 19.000 0.083 0.000 1.287 187 A HN 0.934 nan 8.150 nan 0.000 0.436 188 H N -1.299 117.887 119.070 0.194 0.000 3.037 188 H HA 0.616 5.171 4.556 -0.002 0.000 0.336 188 H C -2.315 173.226 175.328 0.354 0.000 1.323 188 H CA -0.789 55.381 56.048 0.203 0.000 1.159 188 H CB 0.603 30.448 29.762 0.138 0.000 1.882 188 H HN 0.497 nan 8.280 nan 0.000 0.535 189 V N 2.183 122.308 119.914 0.350 0.000 2.459 189 V HA 0.445 4.563 4.120 -0.003 0.000 0.295 189 V C 0.515 176.965 176.094 0.594 0.000 1.029 189 V CA -0.163 62.408 62.300 0.452 0.000 0.874 189 V CB 1.523 33.689 31.823 0.572 0.000 0.985 189 V HN 1.027 nan 8.190 nan 0.000 0.438 190 T N 0.426 115.278 114.554 0.497 0.000 2.950 190 T HA 0.551 4.899 4.350 -0.003 0.000 0.288 190 T C -0.727 173.942 174.700 -0.052 0.000 1.035 190 T CA -0.647 61.666 62.100 0.355 0.000 1.028 190 T CB 1.900 71.001 68.868 0.387 0.000 1.109 190 T HN 0.709 nan 8.240 nan 0.000 0.514 191 H N 0.904 119.551 119.070 -0.705 0.000 2.609 191 H HA 0.373 4.928 4.556 -0.003 0.000 0.344 191 H C -1.124 173.670 175.328 -0.890 0.000 1.040 191 H CA -0.497 54.969 56.048 -0.971 0.000 1.216 191 H CB 1.100 29.752 29.762 -1.850 0.000 1.529 191 H HN 0.776 nan 8.280 nan 0.000 0.519 192 H N 2.565 121.359 119.070 -0.460 0.000 2.717 192 H HA 0.211 4.766 4.556 -0.003 0.000 0.366 192 H C -0.195 174.949 175.328 -0.306 0.000 1.132 192 H CA -0.806 55.088 56.048 -0.256 0.000 1.180 192 H CB 2.050 31.680 29.762 -0.221 0.000 1.678 192 H HN 0.484 nan 8.280 nan 0.000 0.537 193 S N 2.129 117.798 115.700 -0.052 0.000 2.585 193 S HA 0.326 4.794 4.470 -0.003 0.000 0.273 193 S C 0.591 175.140 174.600 -0.085 0.000 1.339 193 S CA -0.587 57.569 58.200 -0.073 0.000 1.028 193 S CB 0.742 63.932 63.200 -0.017 0.000 0.906 193 S HN 0.369 nan 8.310 nan 0.000 0.528 194 R N 0.513 120.955 120.500 -0.096 0.000 2.905 194 R HA 0.541 4.879 4.340 -0.003 0.000 0.260 194 R C -2.951 173.311 176.300 -0.064 0.000 1.086 194 R CA -2.329 53.716 56.100 -0.091 0.000 0.978 194 R CB -0.153 30.072 30.300 -0.125 0.000 1.215 194 R HN 0.348 nan 8.270 nan 0.000 0.480 195 P HA 0.161 nan 4.420 nan 0.000 0.271 195 P C -0.408 176.867 177.300 -0.042 0.000 1.216 195 P CA 0.174 63.249 63.100 -0.041 0.000 0.776 195 P CB 0.543 32.220 31.700 -0.038 0.000 0.881 196 E N 0.920 121.101 120.200 -0.031 0.000 3.431 196 E HA -0.265 4.084 4.350 -0.003 0.000 0.294 196 E C 0.471 177.051 176.600 -0.033 0.000 1.487 196 E CA 2.069 58.452 56.400 -0.028 0.000 2.027 196 E CB -1.365 28.318 29.700 -0.028 0.000 1.966 196 E HN 0.753 nan 8.360 nan 0.000 0.482 197 D N 1.207 121.587 120.400 -0.033 0.000 2.368 197 D HA -0.006 4.633 4.640 -0.003 0.000 0.250 197 D C -0.089 176.176 176.300 -0.058 0.000 1.142 197 D CA 0.750 54.728 54.000 -0.037 0.000 0.925 197 D CB -0.054 40.728 40.800 -0.030 0.000 0.896 197 D HN 0.045 nan 8.370 nan 0.000 0.525 198 K N 0.144 120.498 120.400 -0.077 0.000 2.281 198 K HA 0.659 4.977 4.320 -0.003 0.000 0.242 198 K C -0.108 176.396 176.600 -0.160 0.000 0.971 198 K CA -1.102 55.114 56.287 -0.119 0.000 0.834 198 K CB 2.776 35.204 32.500 -0.120 0.000 1.181 198 K HN 0.054 nan 8.250 nan 0.000 0.435 199 V N -2.539 117.229 119.914 -0.243 0.000 3.147 199 V HA 0.621 4.739 4.120 -0.003 0.000 0.306 199 V C -0.624 175.215 176.094 -0.425 0.000 1.209 199 V CA -0.747 61.336 62.300 -0.363 0.000 1.023 199 V CB 1.997 33.502 31.823 -0.530 0.000 1.059 199 V HN 0.649 nan 8.190 nan 0.000 0.435 200 T N 4.222 118.510 114.554 -0.443 0.000 2.771 200 T HA 0.688 5.036 4.350 -0.003 0.000 0.281 200 T C -0.404 174.041 174.700 -0.424 0.000 0.982 200 T CA -0.252 61.612 62.100 -0.392 0.000 0.978 200 T CB 0.901 69.598 68.868 -0.285 0.000 0.930 200 T HN 0.645 nan 8.240 nan 0.000 0.447 201 L N 3.647 124.583 121.223 -0.478 0.000 2.296 201 L HA 0.611 4.949 4.340 -0.003 0.000 0.286 201 L C 0.347 177.123 176.870 -0.157 0.000 1.023 201 L CA -0.820 53.802 54.840 -0.364 0.000 0.812 201 L CB 1.417 43.100 42.059 -0.626 0.000 1.223 201 L HN 0.405 nan 8.230 nan 0.000 0.421 202 R N 2.751 123.312 120.500 0.103 0.000 2.360 202 R HA 0.398 4.736 4.340 -0.003 0.000 0.318 202 R C -1.234 175.218 176.300 0.252 0.000 0.950 202 R CA -0.431 55.703 56.100 0.057 0.000 0.837 202 R CB 1.552 31.663 30.300 -0.316 0.000 1.165 202 R HN 0.709 nan 8.270 nan 0.000 0.458 203 c N 6.766 125.582 118.600 0.359 0.000 2.303 203 c HA 0.504 5.072 4.570 -0.003 0.000 0.341 203 c C -0.877 173.245 174.090 0.053 0.000 1.244 203 c CA -0.602 55.838 56.329 0.185 0.000 1.765 203 c CB -0.757 41.694 42.510 -0.100 0.000 2.379 203 c HN 0.866 nan 8.230 nan 0.000 0.530 204 W N 4.293 125.588 121.300 -0.008 0.000 2.496 204 W HA 0.612 5.270 4.660 -0.002 0.000 0.327 204 W C -0.013 176.562 176.519 0.094 0.000 1.086 204 W CA -0.442 56.934 57.345 0.052 0.000 1.222 204 W CB 1.331 30.701 29.460 -0.149 0.000 1.304 204 W HN 0.875 nan 8.180 nan 0.000 0.547 205 A N 4.403 127.489 122.820 0.443 0.000 2.335 205 A HA 0.868 5.187 4.320 -0.003 0.000 0.304 205 A C -1.351 176.604 177.584 0.618 0.000 1.118 205 A CA -0.574 51.667 52.037 0.340 0.000 0.757 205 A CB 0.558 19.569 19.000 0.017 0.000 1.188 205 A HN 0.693 nan 8.150 nan 0.000 0.460 206 L N 1.190 122.728 121.223 0.525 0.000 2.333 206 L HA 0.734 5.072 4.340 -0.003 0.000 0.263 206 L C 1.228 178.308 176.870 0.350 0.000 1.014 206 L CA -0.372 54.730 54.840 0.436 0.000 0.820 206 L CB 2.006 44.247 42.059 0.302 0.000 1.352 206 L HN 1.208 nan 8.230 nan 0.000 0.421 207 G N 1.372 110.268 108.800 0.159 0.000 2.258 207 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.274 207 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.274 207 G C -0.278 174.714 174.900 0.154 0.000 1.021 207 G CA 0.756 45.912 45.100 0.093 0.000 0.798 207 G HN 0.519 nan 8.290 nan 0.000 0.507 208 F N -1.732 118.287 119.950 0.116 0.000 2.440 208 F HA 0.877 5.402 4.527 -0.002 0.000 0.328 208 F C -0.221 175.769 175.800 0.317 0.000 1.070 208 F CA -2.845 55.193 58.000 0.064 0.000 1.011 208 F CB 1.197 40.044 39.000 -0.254 0.000 1.226 208 F HN 0.191 nan 8.300 nan 0.000 0.491 209 Y N 2.273 122.811 120.300 0.397 0.000 2.474 209 Y HA 0.448 4.997 4.550 -0.002 0.000 0.326 209 Y C -2.984 173.212 175.900 0.494 0.000 1.160 209 Y CA -2.365 55.997 58.100 0.438 0.000 1.056 209 Y CB 2.138 40.778 38.460 0.300 0.000 1.330 209 Y HN 0.538 nan 8.280 nan 0.000 0.447 210 P HA 0.193 nan 4.420 nan 0.000 0.286 210 P C -0.010 177.199 177.300 -0.151 0.000 1.293 210 P CA 0.533 63.194 63.100 -0.732 0.000 0.770 210 P CB 0.929 32.254 31.700 -0.625 0.000 1.206 211 A N -0.644 121.816 122.820 -0.599 0.000 1.972 211 A HA -0.106 4.213 4.320 -0.003 0.000 0.219 211 A C 0.755 178.303 177.584 -0.060 0.000 1.169 211 A CA 1.229 52.869 52.037 -0.662 0.000 0.635 211 A CB -1.257 16.945 19.000 -1.330 0.000 0.810 211 A HN 0.459 nan 8.150 nan 0.000 0.446 212 D N -0.348 119.997 120.400 -0.092 0.000 2.450 212 D HA 0.421 5.060 4.640 -0.003 0.000 0.247 212 D C -0.413 175.916 176.300 0.047 0.000 1.162 212 D CA 0.892 54.863 54.000 -0.048 0.000 0.879 212 D CB 0.761 41.493 40.800 -0.113 0.000 1.163 212 D HN 0.396 nan 8.370 nan 0.000 0.472 213 I N 0.632 121.216 120.570 0.023 0.000 2.947 213 I HA 0.222 4.390 4.170 -0.003 0.000 0.301 213 I C -1.362 174.748 176.117 -0.010 0.000 1.453 213 I CA -0.296 61.002 61.300 -0.004 0.000 0.984 213 I CB 2.224 40.071 38.000 -0.254 0.000 1.333 213 I HN 0.137 nan 8.210 nan 0.000 0.475 214 T N 6.023 120.599 114.554 0.036 0.000 2.921 214 T HA 0.598 4.946 4.350 -0.003 0.000 0.297 214 T C -1.064 173.718 174.700 0.137 0.000 1.013 214 T CA -0.442 61.701 62.100 0.071 0.000 0.990 214 T CB 1.425 70.324 68.868 0.051 0.000 1.023 214 T HN 0.299 nan 8.240 nan 0.000 0.447 215 L N 3.448 124.713 121.223 0.071 0.000 2.341 215 L HA 0.807 5.145 4.340 -0.003 0.000 0.278 215 L C 0.352 177.263 176.870 0.068 0.000 1.005 215 L CA -0.858 54.004 54.840 0.037 0.000 0.818 215 L CB 2.061 44.109 42.059 -0.018 0.000 1.259 215 L HN 0.794 nan 8.230 nan 0.000 0.418 216 T N -2.345 112.246 114.554 0.062 0.000 2.896 216 T HA 0.608 4.957 4.350 -0.003 0.000 0.297 216 T C -1.439 173.281 174.700 0.034 0.000 1.108 216 T CA -0.733 61.431 62.100 0.108 0.000 1.004 216 T CB 1.644 70.608 68.868 0.160 0.000 1.159 216 T HN 0.425 nan 8.240 nan 0.000 0.499 217 W N 0.603 122.008 121.300 0.176 0.000 2.666 217 W HA 0.638 5.296 4.660 -0.003 0.000 0.334 217 W C -0.077 176.565 176.519 0.205 0.000 1.051 217 W CA -0.566 56.913 57.345 0.224 0.000 1.224 217 W CB 2.208 31.786 29.460 0.197 0.000 1.405 217 W HN 0.692 nan 8.180 nan 0.000 0.513 218 Q N 2.314 122.437 119.800 0.539 0.000 2.394 218 Q HA 0.553 4.892 4.340 -0.003 0.000 0.273 218 Q C -1.585 174.582 176.000 0.278 0.000 1.089 218 Q CA -1.398 54.597 55.803 0.319 0.000 0.812 218 Q CB 2.886 31.741 28.738 0.195 0.000 1.353 218 Q HN 0.330 nan 8.270 nan 0.000 0.438 219 L N 3.357 124.643 121.223 0.105 0.000 2.324 219 L HA 0.342 4.680 4.340 -0.003 0.000 0.274 219 L C -0.549 176.305 176.870 -0.027 0.000 1.012 219 L CA 0.134 54.904 54.840 -0.117 0.000 0.859 219 L CB 0.695 42.648 42.059 -0.176 0.000 1.224 219 L HN 0.771 nan 8.230 nan 0.000 0.429 220 N N 4.400 123.099 118.700 -0.001 0.000 2.614 220 N HA -0.226 4.513 4.740 -0.003 0.000 0.276 220 N C 1.028 176.560 175.510 0.036 0.000 1.119 220 N CA 1.062 54.127 53.050 0.024 0.000 0.742 220 N CB -0.371 38.126 38.487 0.016 0.000 0.900 220 N HN 1.286 nan 8.380 nan 0.000 0.549 221 G N 0.742 109.576 108.800 0.056 0.000 2.302 221 G HA2 -0.349 3.610 3.960 -0.003 0.000 0.263 221 G HA3 -0.349 3.610 3.960 -0.003 0.000 0.263 221 G C -0.120 174.791 174.900 0.018 0.000 0.995 221 G CA 0.928 46.050 45.100 0.037 0.000 0.622 221 G HN 0.739 nan 8.290 nan 0.000 0.538 222 E N 1.163 121.381 120.200 0.030 0.000 2.174 222 E HA 0.454 4.803 4.350 -0.003 0.000 0.282 222 E C -0.032 176.600 176.600 0.053 0.000 0.992 222 E CA -0.543 55.875 56.400 0.030 0.000 0.803 222 E CB 0.482 30.201 29.700 0.032 0.000 1.090 222 E HN 0.478 nan 8.360 nan 0.000 0.396 223 E N 3.821 124.043 120.200 0.036 0.000 2.344 223 E HA 0.078 4.427 4.350 -0.003 0.000 0.270 223 E C -0.079 176.579 176.600 0.097 0.000 1.021 223 E CA -0.007 56.432 56.400 0.064 0.000 0.887 223 E CB 0.845 30.559 29.700 0.023 0.000 0.997 223 E HN 0.524 nan 8.360 nan 0.000 0.429 224 L N 4.571 125.889 121.223 0.158 0.000 3.034 224 L HA 0.217 4.556 4.340 -0.003 0.000 0.245 224 L C 1.248 178.197 176.870 0.131 0.000 1.295 224 L CA -0.181 54.748 54.840 0.148 0.000 1.068 224 L CB -0.248 41.932 42.059 0.201 0.000 1.426 224 L HN 0.657 nan 8.230 nan 0.000 0.531 225 I N -0.317 120.314 120.570 0.102 0.000 2.300 225 I HA -0.333 3.835 4.170 -0.003 0.000 0.252 225 I C 2.396 178.549 176.117 0.060 0.000 1.119 225 I CA 1.555 62.904 61.300 0.081 0.000 1.384 225 I CB -0.138 37.888 38.000 0.044 0.000 1.062 225 I HN 0.602 nan 8.210 nan 0.000 0.426 226 Q N -0.022 119.807 119.800 0.048 0.000 2.250 226 Q HA -0.036 4.302 4.340 -0.003 0.000 0.200 226 Q C 0.127 176.144 176.000 0.029 0.000 0.941 226 Q CA 0.687 56.508 55.803 0.031 0.000 0.872 226 Q CB 0.282 29.033 28.738 0.022 0.000 0.965 226 Q HN 0.515 nan 8.270 nan 0.000 0.480 227 D N 1.038 121.461 120.400 0.038 0.000 2.524 227 D HA 0.265 4.903 4.640 -0.003 0.000 0.222 227 D C -0.236 176.077 176.300 0.022 0.000 1.142 227 D CA 0.208 54.220 54.000 0.020 0.000 0.973 227 D CB 0.391 41.203 40.800 0.019 0.000 1.025 227 D HN 0.156 nan 8.370 nan 0.000 0.519 228 M N 0.753 120.369 119.600 0.027 0.000 2.694 228 M HA 0.213 4.692 4.480 -0.003 0.000 0.276 228 M C -2.222 174.107 176.300 0.049 0.000 1.167 228 M CA -0.577 54.752 55.300 0.049 0.000 0.849 228 M CB 3.054 35.728 32.600 0.124 0.000 1.705 228 M HN -0.044 nan 8.290 nan 0.000 0.504 229 E N 3.215 123.465 120.200 0.084 0.000 2.266 229 E HA 0.841 5.190 4.350 -0.003 0.000 0.268 229 E C -1.911 174.720 176.600 0.053 0.000 0.879 229 E CA -0.797 55.649 56.400 0.076 0.000 0.762 229 E CB 2.127 31.908 29.700 0.135 0.000 1.199 229 E HN 0.672 nan 8.360 nan 0.000 0.422 230 L N 0.808 121.927 121.223 -0.173 0.000 2.491 230 L HA 0.802 5.141 4.340 -0.003 0.000 0.254 230 L C -1.015 175.452 176.870 -0.672 0.000 1.048 230 L CA -1.199 53.369 54.840 -0.452 0.000 0.855 230 L CB 1.336 43.267 42.059 -0.212 0.000 1.466 230 L HN 0.381 nan 8.230 nan 0.000 0.409 231 V N -2.255 117.107 119.914 -0.920 0.000 2.919 231 V HA 0.607 4.726 4.120 -0.003 0.000 0.316 231 V C -0.093 175.782 176.094 -0.366 0.000 1.077 231 V CA -0.714 61.184 62.300 -0.670 0.000 0.977 231 V CB 1.650 32.962 31.823 -0.851 0.000 1.039 231 V HN 0.799 nan 8.190 nan 0.000 0.441 232 E N 1.271 121.342 120.200 -0.214 0.000 2.398 232 E HA 0.186 4.535 4.350 -0.003 0.000 0.263 232 E C 0.257 176.822 176.600 -0.058 0.000 1.046 232 E CA 0.115 56.450 56.400 -0.109 0.000 0.908 232 E CB 0.694 30.355 29.700 -0.065 0.000 0.963 232 E HN 0.844 nan 8.360 nan 0.000 0.431 233 T N 3.858 118.415 114.554 0.005 0.000 2.934 233 T HA 0.109 4.457 4.350 -0.003 0.000 0.306 233 T C 0.637 175.424 174.700 0.145 0.000 1.042 233 T CA 0.304 62.471 62.100 0.111 0.000 1.145 233 T CB 0.143 69.084 68.868 0.121 0.000 0.982 233 T HN 0.359 nan 8.240 nan 0.000 0.544 234 R N 3.080 123.707 120.500 0.211 0.000 2.795 234 R HA 0.576 4.914 4.340 -0.003 0.000 0.275 234 R C -3.309 173.105 176.300 0.190 0.000 0.981 234 R CA -2.493 53.724 56.100 0.194 0.000 0.917 234 R CB 1.535 31.901 30.300 0.110 0.000 1.202 234 R HN 0.274 nan 8.270 nan 0.000 0.469 235 P HA 0.090 nan 4.420 nan 0.000 0.280 235 P C -0.040 177.141 177.300 -0.199 0.000 1.244 235 P CA -0.146 62.778 63.100 -0.293 0.000 0.784 235 P CB 1.710 33.263 31.700 -0.245 0.000 0.913 236 A N 3.174 125.830 122.820 -0.272 0.000 2.067 236 A HA 0.279 4.598 4.320 -0.003 0.000 0.217 236 A C 1.673 179.184 177.584 -0.122 0.000 1.156 236 A CA 1.360 53.314 52.037 -0.138 0.000 0.683 236 A CB -1.203 17.720 19.000 -0.129 0.000 0.808 236 A HN 0.697 nan 8.150 nan 0.000 0.455 237 G N -0.113 108.583 108.800 -0.173 0.000 2.195 237 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.224 237 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.224 237 G C 0.234 175.064 174.900 -0.115 0.000 0.990 237 G CA 0.748 45.775 45.100 -0.121 0.000 0.639 237 G HN 0.826 nan 8.290 nan 0.000 0.514 238 D N -0.606 119.713 120.400 -0.135 0.000 2.462 238 D HA 0.470 5.109 4.640 -0.003 0.000 0.221 238 D C 1.661 177.886 176.300 -0.124 0.000 1.173 238 D CA 0.601 54.537 54.000 -0.106 0.000 0.831 238 D CB -0.114 40.637 40.800 -0.082 0.000 1.001 238 D HN 1.517 nan 8.370 nan 0.000 0.499 239 G N 0.025 108.720 108.800 -0.176 0.000 2.254 239 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.225 239 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.225 239 G C 0.577 175.361 174.900 -0.193 0.000 1.003 239 G CA 0.263 45.268 45.100 -0.159 0.000 0.622 239 G HN 0.793 nan 8.290 nan 0.000 0.507 240 T N -1.047 113.355 114.554 -0.253 0.000 2.897 240 T HA 0.784 5.132 4.350 -0.003 0.000 0.278 240 T C -0.087 174.218 174.700 -0.660 0.000 0.981 240 T CA -0.623 61.334 62.100 -0.238 0.000 0.973 240 T CB 2.031 70.839 68.868 -0.100 0.000 1.092 240 T HN 0.369 nan 8.240 nan 0.000 0.543 241 F N -0.261 119.401 119.950 -0.479 0.000 2.618 241 F HA 0.618 5.144 4.527 -0.002 0.000 0.332 241 F C 0.478 175.756 175.800 -0.869 0.000 1.061 241 F CA -0.970 56.618 58.000 -0.686 0.000 0.974 241 F CB 2.262 40.777 39.000 -0.809 0.000 1.310 241 F HN 0.567 nan 8.300 nan 0.000 0.491 242 Q N 0.925 120.647 119.800 -0.130 0.000 2.421 242 Q HA 0.644 4.982 4.340 -0.003 0.000 0.280 242 Q C -1.442 174.824 176.000 0.444 0.000 1.085 242 Q CA -1.302 54.654 55.803 0.254 0.000 0.807 242 Q CB 3.783 32.694 28.738 0.287 0.000 1.405 242 Q HN 0.516 nan 8.270 nan 0.000 0.419 243 K N 1.292 122.011 120.400 0.533 0.000 2.587 243 K HA 0.467 4.786 4.320 -0.003 0.000 0.276 243 K C -2.048 174.684 176.600 0.219 0.000 0.956 243 K CA -0.600 55.851 56.287 0.274 0.000 0.857 243 K CB 1.920 34.582 32.500 0.271 0.000 1.431 243 K HN 0.769 nan 8.250 nan 0.000 0.420 244 W N 0.835 122.070 121.300 -0.109 0.000 3.118 244 W HA 0.818 5.476 4.660 -0.003 0.000 0.328 244 W C -2.008 174.396 176.519 -0.191 0.000 1.239 244 W CA -1.034 56.119 57.345 -0.321 0.000 1.176 244 W CB 1.371 30.245 29.460 -0.977 0.000 1.433 244 W HN 0.693 nan 8.180 nan 0.000 0.562 245 A N 2.158 125.209 122.820 0.385 0.000 2.422 245 A HA 0.745 5.064 4.320 -0.003 0.000 0.302 245 A C -0.792 177.167 177.584 0.624 0.000 1.041 245 A CA -0.413 51.867 52.037 0.405 0.000 0.708 245 A CB 1.660 20.813 19.000 0.255 0.000 1.257 245 A HN 0.958 nan 8.150 nan 0.000 0.414 246 S N 0.321 116.318 115.700 0.495 0.000 2.632 246 S HA 0.876 5.344 4.470 -0.003 0.000 0.289 246 S C -1.002 173.532 174.600 -0.111 0.000 1.115 246 S CA -0.646 57.660 58.200 0.176 0.000 0.889 246 S CB 1.605 64.796 63.200 -0.016 0.000 1.116 246 S HN 2.045 nan 8.310 nan 0.000 0.486 247 V N 1.003 120.613 119.914 -0.507 0.000 2.971 247 V HA 0.669 4.788 4.120 -0.003 0.000 0.309 247 V C -1.403 174.374 176.094 -0.528 0.000 1.130 247 V CA -0.673 61.313 62.300 -0.523 0.000 0.964 247 V CB 2.150 33.520 31.823 -0.755 0.000 1.029 247 V HN 0.979 nan 8.190 nan 0.000 0.427 248 V N 6.485 126.173 119.914 -0.376 0.000 2.407 248 V HA 0.673 4.791 4.120 -0.003 0.000 0.278 248 V C 0.080 175.933 176.094 -0.402 0.000 1.037 248 V CA 0.132 62.224 62.300 -0.347 0.000 0.900 248 V CB 1.309 33.002 31.823 -0.218 0.000 0.983 248 V HN 0.978 nan 8.190 nan 0.000 0.459 249 V N 3.367 123.007 119.914 -0.456 0.000 3.141 249 V HA 0.775 4.893 4.120 -0.003 0.000 0.312 249 V C -2.971 172.972 176.094 -0.252 0.000 1.157 249 V CA -3.024 59.005 62.300 -0.450 0.000 1.041 249 V CB 2.245 33.540 31.823 -0.880 0.000 1.071 249 V HN 0.619 nan 8.190 nan 0.000 0.441 250 P HA 0.288 nan 4.420 nan 0.000 0.271 250 P C -0.494 176.762 177.300 -0.073 0.000 1.216 250 P CA -0.167 62.880 63.100 -0.089 0.000 0.776 250 P CB 0.455 32.119 31.700 -0.060 0.000 0.881 251 L N 3.136 124.326 121.223 -0.055 0.000 2.499 251 L HA 0.311 4.649 4.340 -0.003 0.000 0.273 251 L C 1.344 178.229 176.870 0.025 0.000 1.195 251 L CA 1.805 56.639 54.840 -0.011 0.000 0.882 251 L CB -0.948 41.109 42.059 -0.004 0.000 1.133 251 L HN 0.766 nan 8.230 nan 0.000 0.483 252 G N 3.092 111.938 108.800 0.077 0.000 2.195 252 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.246 252 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.246 252 G C 0.796 175.775 174.900 0.133 0.000 0.984 252 G CA 0.321 45.483 45.100 0.103 0.000 0.633 252 G HN 0.566 nan 8.290 nan 0.000 0.525 253 K N 0.353 120.814 120.400 0.101 0.000 2.455 253 K HA 0.325 4.643 4.320 -0.003 0.000 0.206 253 K C 1.542 178.372 176.600 0.384 0.000 1.027 253 K CA 0.349 56.703 56.287 0.110 0.000 1.113 253 K CB 0.581 33.016 32.500 -0.108 0.000 0.850 253 K HN 0.460 nan 8.250 nan 0.000 0.503 254 E N 0.861 121.259 120.200 0.331 0.000 2.118 254 E HA -0.168 4.181 4.350 -0.003 0.000 0.195 254 E C 1.386 178.309 176.600 0.538 0.000 0.992 254 E CA 1.121 57.748 56.400 0.378 0.000 0.804 254 E CB 0.098 30.023 29.700 0.375 0.000 0.741 254 E HN 0.123 nan 8.360 nan 0.000 0.458 255 Q N -0.641 119.460 119.800 0.502 0.000 2.515 255 Q HA -0.069 4.270 4.340 -0.003 0.000 0.212 255 Q C 0.791 176.970 176.000 0.298 0.000 0.970 255 Q CA 0.746 56.767 55.803 0.364 0.000 0.941 255 Q CB 0.022 28.888 28.738 0.214 0.000 0.998 255 Q HN 0.506 nan 8.270 nan 0.000 0.518 256 Y N -1.412 119.016 120.300 0.214 0.000 2.482 256 Y HA 0.048 4.596 4.550 -0.003 0.000 0.270 256 Y C 0.011 175.837 175.900 -0.124 0.000 1.152 256 Y CA -0.229 57.875 58.100 0.007 0.000 1.292 256 Y CB 0.287 38.676 38.460 -0.117 0.000 1.070 256 Y HN -0.020 nan 8.280 nan 0.000 0.528 257 Y N -0.343 120.165 120.300 0.347 0.000 2.409 257 Y HA 0.518 5.066 4.550 -0.003 0.000 0.339 257 Y C 0.409 176.606 175.900 0.496 0.000 1.033 257 Y CA -1.661 56.678 58.100 0.398 0.000 1.094 257 Y CB 1.636 40.281 38.460 0.308 0.000 1.210 257 Y HN -0.192 nan 8.280 nan 0.000 0.456 258 T N -0.925 114.008 114.554 0.631 0.000 2.886 258 T HA 0.460 4.808 4.350 -0.003 0.000 0.292 258 T C -0.963 173.795 174.700 0.098 0.000 1.012 258 T CA -0.818 61.474 62.100 0.319 0.000 0.982 258 T CB 0.940 69.882 68.868 0.124 0.000 1.018 258 T HN 0.855 nan 8.240 nan 0.000 0.451 259 c N 4.530 122.841 118.600 -0.481 0.000 2.401 259 c HA 0.610 5.178 4.570 -0.003 0.000 0.365 259 c C -0.217 173.568 174.090 -0.509 0.000 1.250 259 c CA -0.284 55.501 56.329 -0.906 0.000 2.131 259 c CB -0.695 41.059 42.510 -1.259 0.000 2.445 259 c HN 1.006 nan 8.230 nan 0.000 0.550 260 H N 3.756 122.600 119.070 -0.375 0.000 2.529 260 H HA 0.519 5.073 4.556 -0.003 0.000 0.348 260 H C -0.910 174.178 175.328 -0.401 0.000 1.079 260 H CA -0.462 55.374 56.048 -0.352 0.000 1.198 260 H CB 1.914 31.522 29.762 -0.257 0.000 1.521 260 H HN 0.512 nan 8.280 nan 0.000 0.514 261 V N 4.650 124.326 119.914 -0.398 0.000 2.409 261 V HA 0.182 4.301 4.120 -0.003 0.000 0.291 261 V C -0.973 174.883 176.094 -0.397 0.000 1.020 261 V CA -0.771 61.351 62.300 -0.297 0.000 0.848 261 V CB 0.736 32.437 31.823 -0.205 0.000 0.990 261 V HN 0.603 nan 8.190 nan 0.000 0.430 262 Y N 3.809 124.091 120.300 -0.031 0.000 2.334 262 Y HA 0.707 5.256 4.550 -0.003 0.000 0.336 262 Y C -0.005 175.899 175.900 0.007 0.000 0.960 262 Y CA -0.462 57.632 58.100 -0.010 0.000 1.164 262 Y CB 1.372 39.819 38.460 -0.022 0.000 1.155 262 Y HN 0.784 nan 8.280 nan 0.000 0.478 263 H N 1.659 120.743 119.070 0.023 0.000 2.954 263 H HA 0.162 4.716 4.556 -0.003 0.000 0.361 263 H C 0.498 175.837 175.328 0.018 0.000 1.122 263 H CA -0.849 55.187 56.048 -0.020 0.000 1.217 263 H CB 1.689 31.398 29.762 -0.089 0.000 1.776 263 H HN 0.705 nan 8.280 nan 0.000 0.533 264 Q N 2.450 122.000 119.800 -0.418 0.000 2.368 264 Q HA -0.069 4.269 4.340 -0.003 0.000 0.210 264 Q C 1.031 177.008 176.000 -0.038 0.000 0.982 264 Q CA 1.619 57.300 55.803 -0.205 0.000 0.884 264 Q CB 0.021 28.614 28.738 -0.241 0.000 0.933 264 Q HN 0.738 nan 8.270 nan 0.000 0.460 265 G N 1.009 109.892 108.800 0.139 0.000 2.712 265 G HA2 0.150 4.108 3.960 -0.003 0.000 0.212 265 G HA3 0.150 4.108 3.960 -0.003 0.000 0.212 265 G C 0.427 175.444 174.900 0.196 0.000 1.142 265 G CA -0.324 44.942 45.100 0.276 0.000 0.789 265 G HN 0.162 nan 8.290 nan 0.000 0.535 266 L N 1.299 122.623 121.223 0.169 0.000 2.350 266 L HA 0.250 4.589 4.340 -0.003 0.000 0.275 266 L C -0.574 176.332 176.870 0.061 0.000 1.099 266 L CA -1.757 53.141 54.840 0.096 0.000 0.808 266 L CB 1.701 43.802 42.059 0.070 0.000 1.149 266 L HN -0.039 nan 8.230 nan 0.000 0.442 267 P HA -0.141 nan 4.420 nan 0.000 0.218 267 P C -0.233 177.084 177.300 0.027 0.000 1.148 267 P CA 1.263 64.382 63.100 0.033 0.000 0.822 267 P CB 0.268 31.984 31.700 0.025 0.000 0.784 268 E N -1.653 118.559 120.200 0.020 0.000 2.416 268 E HA 0.482 4.830 4.350 -0.003 0.000 0.280 268 E C -3.276 173.314 176.600 -0.017 0.000 1.055 268 E CA -2.525 53.883 56.400 0.014 0.000 0.825 268 E CB 0.556 30.261 29.700 0.009 0.000 1.312 268 E HN -0.255 nan 8.360 nan 0.000 0.452 269 P HA 0.048 nan 4.420 nan 0.000 0.266 269 P C -0.678 176.511 177.300 -0.186 0.000 1.195 269 P CA 0.107 63.099 63.100 -0.181 0.000 0.768 269 P CB 0.375 31.896 31.700 -0.298 0.000 0.838 270 L N 2.336 123.422 121.223 -0.229 0.000 2.350 270 L HA 0.362 4.701 4.340 -0.003 0.000 0.275 270 L C 0.581 177.274 176.870 -0.295 0.000 1.099 270 L CA 0.091 54.813 54.840 -0.197 0.000 0.808 270 L CB 0.812 42.779 42.059 -0.152 0.000 1.149 270 L HN 0.307 nan 8.230 nan 0.000 0.442 271 T N 3.883 118.272 114.554 -0.275 0.000 2.812 271 T HA 0.697 5.045 4.350 -0.003 0.000 0.282 271 T C -0.643 173.906 174.700 -0.251 0.000 0.990 271 T CA -0.409 61.445 62.100 -0.410 0.000 0.960 271 T CB 1.406 70.053 68.868 -0.368 0.000 0.948 271 T HN 0.116 nan 8.240 nan 0.000 0.438 272 L N 2.565 123.638 121.223 -0.250 0.000 2.359 272 L HA 0.726 5.064 4.340 -0.003 0.000 0.256 272 L C 0.033 176.895 176.870 -0.014 0.000 1.026 272 L CA -0.848 53.932 54.840 -0.101 0.000 0.828 272 L CB 1.941 43.964 42.059 -0.060 0.000 1.406 272 L HN 0.428 nan 8.230 nan 0.000 0.413 273 R N -0.256 120.305 120.500 0.101 0.000 2.808 273 R HA 0.299 4.637 4.340 -0.003 0.000 0.272 273 R C -1.460 175.033 176.300 0.322 0.000 0.995 273 R CA -0.748 55.503 56.100 0.253 0.000 0.917 273 R CB 2.325 32.744 30.300 0.200 0.000 1.217 273 R HN 0.787 nan 8.270 nan 0.000 0.471 274 W N 3.095 124.552 121.300 0.262 0.000 2.264 274 W HA 0.053 4.711 4.660 -0.003 0.000 0.331 274 W C -1.061 175.546 176.519 0.148 0.000 1.364 274 W CA 0.499 57.980 57.345 0.226 0.000 1.253 274 W CB 0.687 30.299 29.460 0.253 0.000 1.215 274 W HN 0.499 nan 8.180 nan 0.000 0.561 275 E N 7.841 127.581 120.200 -0.766 0.000 2.182 275 E HA 0.229 4.577 4.350 -0.003 0.000 0.258 275 E C -1.717 173.992 176.600 -1.485 0.000 0.879 275 E CA -1.742 54.144 56.400 -0.857 0.000 0.754 275 E CB 1.900 31.360 29.700 -0.401 0.000 1.162 275 E HN 0.305 nan 8.360 nan 0.000 0.419 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.671 63.100 -0.715 0.000 0.800 276 P CB 0.000 31.544 31.700 -0.260 0.000 0.726