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 1kbg_1_H DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG 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 TLRW 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.774 174.900 -0.209 0.000 0.946 1 G CA 0.000 45.030 45.100 -0.116 0.000 0.502 2 P HA 0.336 nan 4.420 nan 0.000 0.274 2 P C -1.113 175.940 177.300 -0.412 0.000 1.231 2 P CA 0.208 63.202 63.100 -0.177 0.000 0.790 2 P CB 1.032 32.675 31.700 -0.095 0.000 0.951 3 H N -0.706 118.373 119.070 0.017 0.000 2.928 3 H HA 0.472 5.027 4.556 -0.002 0.000 0.371 3 H C -0.195 175.168 175.328 0.057 0.000 1.186 3 H CA -0.525 55.542 56.048 0.032 0.000 1.134 3 H CB 2.338 32.111 29.762 0.018 0.000 1.824 3 H HN 0.502 nan 8.280 nan 0.000 0.554 4 S N 1.175 116.997 115.700 0.205 0.000 2.569 4 S HA 0.510 4.979 4.470 -0.001 0.000 0.280 4 S C -1.267 173.449 174.600 0.193 0.000 1.111 4 S CA -0.921 57.391 58.200 0.186 0.000 0.887 4 S CB 2.350 65.671 63.200 0.202 0.000 1.095 4 S HN 0.348 nan 8.310 nan 0.000 0.476 5 L N 1.903 123.234 121.223 0.180 0.000 2.342 5 L HA 0.650 4.990 4.340 -0.001 0.000 0.276 5 L C -0.702 176.283 176.870 0.193 0.000 0.997 5 L CA -0.333 54.621 54.840 0.190 0.000 0.838 5 L CB 0.973 43.175 42.059 0.239 0.000 1.224 5 L HN 0.847 nan 8.230 nan 0.000 0.416 6 R N 4.276 124.891 120.500 0.191 0.000 2.670 6 R HA 0.570 4.909 4.340 -0.001 0.000 0.289 6 R C -1.674 174.654 176.300 0.048 0.000 0.965 6 R CA -0.698 55.508 56.100 0.178 0.000 0.899 6 R CB 2.098 32.534 30.300 0.227 0.000 1.173 6 R HN 0.478 nan 8.270 nan 0.000 0.456 7 Y N 1.760 122.175 120.300 0.193 0.000 2.326 7 Y HA 0.358 4.907 4.550 -0.002 0.000 0.329 7 Y C -0.814 175.110 175.900 0.041 0.000 0.973 7 Y CA -0.658 57.581 58.100 0.232 0.000 1.162 7 Y CB 1.200 39.785 38.460 0.208 0.000 1.147 7 Y HN 0.424 nan 8.280 nan 0.000 0.456 8 F N 3.334 123.470 119.950 0.312 0.000 2.361 8 F HA 0.546 5.072 4.527 -0.001 0.000 0.364 8 F C -0.215 175.632 175.800 0.078 0.000 1.120 8 F CA -0.982 57.127 58.000 0.182 0.000 1.102 8 F CB 0.870 39.973 39.000 0.172 0.000 1.183 8 F HN 0.063 nan 8.300 nan 0.000 0.476 9 V N 2.893 122.876 119.914 0.115 0.000 2.459 9 V HA 0.625 4.745 4.120 -0.001 0.000 0.295 9 V C -0.267 175.739 176.094 -0.147 0.000 1.029 9 V CA -0.536 61.692 62.300 -0.120 0.000 0.874 9 V CB 2.039 33.727 31.823 -0.226 0.000 0.985 9 V HN 0.783 nan 8.190 nan 0.000 0.438 10 T N 3.204 117.608 114.554 -0.249 0.000 2.916 10 T HA 0.779 5.128 4.350 -0.001 0.000 0.298 10 T C -0.521 174.116 174.700 -0.105 0.000 1.031 10 T CA -0.501 61.530 62.100 -0.116 0.000 0.993 10 T CB 1.847 70.690 68.868 -0.042 0.000 1.045 10 T HN 0.939 nan 8.240 nan 0.000 0.454 11 A N 2.440 125.302 122.820 0.070 0.000 2.357 11 A HA 0.746 5.065 4.320 -0.001 0.000 0.295 11 A C -0.842 176.853 177.584 0.184 0.000 1.121 11 A CA -0.683 51.485 52.037 0.217 0.000 0.742 11 A CB 0.946 20.165 19.000 0.365 0.000 1.181 11 A HN 0.701 nan 8.150 nan 0.000 0.454 12 V N 2.599 122.599 119.914 0.143 0.000 2.409 12 V HA 0.568 4.687 4.120 -0.001 0.000 0.291 12 V C 0.565 176.725 176.094 0.110 0.000 1.020 12 V CA -0.472 61.895 62.300 0.112 0.000 0.848 12 V CB 1.472 33.331 31.823 0.061 0.000 0.990 12 V HN 1.032 nan 8.190 nan 0.000 0.430 13 S N 4.751 120.525 115.700 0.123 0.000 2.584 13 S HA 0.670 5.139 4.470 -0.001 0.000 0.273 13 S C -0.005 174.634 174.600 0.065 0.000 1.311 13 S CA -0.851 57.414 58.200 0.108 0.000 1.034 13 S CB 0.836 64.122 63.200 0.144 0.000 0.939 13 S HN 0.902 nan 8.310 nan 0.000 0.513 14 R N 0.242 120.773 120.500 0.052 0.000 2.734 14 R HA 0.395 4.734 4.340 -0.001 0.000 0.268 14 R C -3.380 172.937 176.300 0.028 0.000 1.785 14 R CA -1.746 54.370 56.100 0.028 0.000 1.461 14 R CB 0.033 30.345 30.300 0.019 0.000 1.308 14 R HN 0.332 nan 8.270 nan 0.000 0.586 15 P HA -0.028 nan 4.420 nan 0.000 0.263 15 P C 0.944 178.256 177.300 0.019 0.000 1.175 15 P CA 1.611 64.729 63.100 0.031 0.000 0.761 15 P CB 0.756 32.478 31.700 0.036 0.000 0.794 16 G N 2.260 111.072 108.800 0.019 0.000 2.189 16 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.267 16 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.267 16 G C 0.457 175.363 174.900 0.010 0.000 0.975 16 G CA 0.256 45.364 45.100 0.013 0.000 0.644 16 G HN 0.520 nan 8.290 nan 0.000 0.537 17 L N -0.048 121.182 121.223 0.012 0.000 3.069 17 L HA 0.564 4.904 4.340 -0.001 0.000 0.271 17 L C 1.422 178.299 176.870 0.012 0.000 1.201 17 L CA 0.378 55.223 54.840 0.009 0.000 1.015 17 L CB 0.397 42.460 42.059 0.006 0.000 1.371 17 L HN 1.080 nan 8.230 nan 0.000 0.574 18 G N 0.367 109.177 108.800 0.016 0.000 2.500 18 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.209 18 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.209 18 G C -0.638 174.278 174.900 0.027 0.000 1.283 18 G CA -0.841 44.270 45.100 0.018 0.000 0.960 18 G HN 0.123 nan 8.290 nan 0.000 0.528 19 E N 1.807 122.024 120.200 0.029 0.000 2.404 19 E HA 0.294 4.644 4.350 -0.001 0.000 0.261 19 E C -1.898 174.734 176.600 0.053 0.000 1.074 19 E CA -0.775 55.649 56.400 0.040 0.000 0.917 19 E CB 0.562 30.286 29.700 0.040 0.000 0.965 19 E HN 0.422 nan 8.360 nan 0.000 0.433 20 P HA 0.035 nan 4.420 nan 0.000 0.272 20 P C -0.417 176.948 177.300 0.108 0.000 1.223 20 P CA -0.235 62.921 63.100 0.093 0.000 0.784 20 P CB 0.570 32.343 31.700 0.120 0.000 0.923 21 R N 2.006 122.565 120.500 0.099 0.000 2.340 21 R HA 0.252 4.591 4.340 -0.001 0.000 0.300 21 R C -1.413 174.985 176.300 0.164 0.000 1.069 21 R CA -0.202 55.952 56.100 0.089 0.000 0.984 21 R CB -0.653 29.669 30.300 0.037 0.000 1.003 21 R HN 0.477 nan 8.270 nan 0.000 0.459 22 Y N 4.616 124.929 120.300 0.023 0.000 2.391 22 Y HA 0.544 5.093 4.550 -0.002 0.000 0.341 22 Y C -1.214 174.711 175.900 0.043 0.000 0.965 22 Y CA -1.093 57.034 58.100 0.044 0.000 1.067 22 Y CB 1.476 40.010 38.460 0.123 0.000 1.199 22 Y HN 0.726 nan 8.280 nan 0.000 0.450 23 M N 5.088 124.304 119.600 -0.640 0.000 2.378 23 M HA 0.459 4.938 4.480 -0.001 0.000 0.289 23 M C -1.983 174.010 176.300 -0.513 0.000 1.136 23 M CA -0.246 54.788 55.300 -0.442 0.000 0.917 23 M CB 2.012 34.478 32.600 -0.223 0.000 1.669 23 M HN 0.737 nan 8.290 nan 0.000 0.461 24 E N 3.379 123.415 120.200 -0.273 0.000 2.218 24 E HA 0.572 4.922 4.350 -0.001 0.000 0.263 24 E C -1.573 175.042 176.600 0.025 0.000 0.879 24 E CA -0.810 55.532 56.400 -0.095 0.000 0.762 24 E CB 2.759 32.444 29.700 -0.024 0.000 1.166 24 E HN 0.439 nan 8.360 nan 0.000 0.415 25 V N 1.889 121.906 119.914 0.172 0.000 2.487 25 V HA 0.566 4.685 4.120 -0.001 0.000 0.298 25 V C 0.345 176.589 176.094 0.251 0.000 1.028 25 V CA -0.849 61.534 62.300 0.138 0.000 0.860 25 V CB 1.835 33.738 31.823 0.134 0.000 0.991 25 V HN 0.755 nan 8.190 nan 0.000 0.427 26 G N 2.952 111.753 108.800 0.001 0.000 2.371 26 G HA2 0.663 4.622 3.960 -0.001 0.000 0.326 26 G HA3 0.663 4.622 3.960 -0.001 0.000 0.326 26 G C -1.663 173.267 174.900 0.049 0.000 1.127 26 G CA -0.306 44.743 45.100 -0.085 0.000 0.885 26 G HN 0.497 nan 8.290 nan 0.000 0.477 27 Y N 0.165 120.718 120.300 0.423 0.000 2.457 27 Y HA 0.462 5.011 4.550 -0.002 0.000 0.343 27 Y C -0.289 175.746 175.900 0.226 0.000 0.994 27 Y CA -0.790 57.566 58.100 0.427 0.000 1.031 27 Y CB 2.985 41.672 38.460 0.377 0.000 1.246 27 Y HN 0.356 nan 8.280 nan 0.000 0.449 28 V N 4.322 124.404 119.914 0.281 0.000 2.325 28 V HA 0.346 4.465 4.120 -0.001 0.000 0.280 28 V C -0.461 175.806 176.094 0.289 0.000 1.016 28 V CA -0.674 61.696 62.300 0.116 0.000 0.818 28 V CB 0.462 32.215 31.823 -0.116 0.000 1.019 28 V HN 0.993 nan 8.190 nan 0.000 0.434 29 D N 2.983 123.560 120.400 0.294 0.000 4.084 29 D HA -0.208 4.431 4.640 -0.001 0.000 0.147 29 D C 0.696 177.197 176.300 0.335 0.000 0.905 29 D CA 1.505 55.675 54.000 0.282 0.000 1.071 29 D CB -0.437 40.546 40.800 0.305 0.000 0.563 29 D HN 0.592 nan 8.370 nan 0.000 0.588 30 D N 0.556 121.186 120.400 0.382 0.000 2.339 30 D HA 0.077 4.716 4.640 -0.001 0.000 0.217 30 D C 0.401 177.137 176.300 0.728 0.000 1.050 30 D CA 0.911 55.185 54.000 0.457 0.000 0.856 30 D CB 0.065 41.035 40.800 0.283 0.000 0.922 30 D HN 0.381 nan 8.370 nan 0.000 0.518 31 T N -1.493 113.466 114.554 0.674 0.000 2.794 31 T HA 0.332 4.681 4.350 -0.001 0.000 0.280 31 T C -0.019 174.943 174.700 0.436 0.000 0.987 31 T CA -0.899 61.527 62.100 0.544 0.000 0.993 31 T CB 2.620 71.719 68.868 0.386 0.000 0.939 31 T HN -0.120 nan 8.240 nan 0.000 0.449 32 E N 2.119 122.424 120.200 0.175 0.000 2.384 32 E HA 0.214 4.563 4.350 -0.001 0.000 0.266 32 E C -0.299 176.310 176.600 0.015 0.000 1.012 32 E CA -0.417 55.804 56.400 -0.299 0.000 0.901 32 E CB 0.290 29.766 29.700 -0.374 0.000 0.967 32 E HN 0.781 nan 8.360 nan 0.000 0.435 33 F N 3.607 123.408 119.950 -0.247 0.000 2.876 33 F HA 0.248 4.774 4.527 -0.001 0.000 0.344 33 F C -0.703 174.989 175.800 -0.179 0.000 1.029 33 F CA -0.158 57.680 58.000 -0.269 0.000 1.154 33 F CB 0.177 38.999 39.000 -0.297 0.000 1.040 33 F HN 0.159 nan 8.300 nan 0.000 0.576 34 V N -0.627 118.855 119.914 -0.721 0.000 3.216 34 V HA 0.765 4.884 4.120 -0.001 0.000 0.302 34 V C -1.065 174.942 176.094 -0.145 0.000 1.286 34 V CA -1.126 60.955 62.300 -0.365 0.000 1.048 34 V CB 1.956 33.569 31.823 -0.351 0.000 1.081 34 V HN 0.509 nan 8.190 nan 0.000 0.442 35 R N 1.440 121.922 120.500 -0.030 0.000 2.644 35 R HA 0.595 4.934 4.340 -0.001 0.000 0.257 35 R C -2.736 173.350 176.300 -0.357 0.000 1.082 35 R CA -0.496 55.497 56.100 -0.178 0.000 0.927 35 R CB 2.267 32.468 30.300 -0.166 0.000 1.258 35 R HN 0.945 nan 8.270 nan 0.000 0.459 36 F N 3.175 122.758 119.950 -0.612 0.000 2.529 36 F HA 0.477 5.003 4.527 -0.001 0.000 0.320 36 F C -1.361 174.250 175.800 -0.314 0.000 1.118 36 F CA -0.530 57.130 58.000 -0.565 0.000 0.915 36 F CB 1.830 40.368 39.000 -0.769 0.000 1.161 36 F HN 0.459 nan 8.300 nan 0.000 0.445 37 D N 2.884 122.761 120.400 -0.871 0.000 2.686 37 D HA 0.179 4.818 4.640 -0.001 0.000 0.249 37 D C 0.522 176.388 176.300 -0.723 0.000 1.260 37 D CA -0.059 53.588 54.000 -0.587 0.000 0.910 37 D CB 2.065 42.655 40.800 -0.350 0.000 1.323 37 D HN 0.538 nan 8.370 nan 0.000 0.561 38 S N 2.385 117.815 115.700 -0.451 0.000 2.419 38 S HA -0.148 4.321 4.470 -0.001 0.000 0.233 38 S C 0.567 175.065 174.600 -0.170 0.000 1.016 38 S CA 0.519 58.577 58.200 -0.237 0.000 0.974 38 S CB -0.103 63.136 63.200 0.066 0.000 0.786 38 S HN 0.388 nan 8.310 nan 0.000 0.492 39 D N 3.007 123.314 120.400 -0.156 0.000 2.455 39 D HA 0.680 5.320 4.640 -0.001 0.000 0.234 39 D C -0.152 176.070 176.300 -0.129 0.000 1.224 39 D CA 0.823 54.757 54.000 -0.110 0.000 0.999 39 D CB 0.190 40.938 40.800 -0.086 0.000 1.072 39 D HN 0.605 nan 8.370 nan 0.000 0.514 40 A N 2.255 125.006 122.820 -0.116 0.000 2.538 40 A HA 0.274 4.593 4.320 -0.001 0.000 0.306 40 A C -0.546 176.988 177.584 -0.083 0.000 0.999 40 A CA -1.094 50.879 52.037 -0.107 0.000 0.829 40 A CB 0.728 19.641 19.000 -0.144 0.000 1.143 40 A HN 0.220 nan 8.150 nan 0.000 0.378 41 E N 2.236 122.402 120.200 -0.057 0.000 2.384 41 E HA 0.264 4.613 4.350 -0.001 0.000 0.266 41 E C 0.271 176.848 176.600 -0.037 0.000 1.012 41 E CA 0.457 56.836 56.400 -0.036 0.000 0.901 41 E CB 0.333 30.017 29.700 -0.026 0.000 0.967 41 E HN 1.540 nan 8.360 nan 0.000 0.435 42 N N 1.466 120.156 118.700 -0.017 0.000 2.726 42 N HA -0.115 4.624 4.740 -0.001 0.000 0.253 42 N C -2.481 173.015 175.510 -0.025 0.000 1.059 42 N CA 0.575 53.623 53.050 -0.004 0.000 0.701 42 N CB -0.714 37.768 38.487 -0.008 0.000 0.899 42 N HN 0.465 nan 8.380 nan 0.000 0.548 43 P HA 0.234 nan 4.420 nan 0.000 0.281 43 P C -0.528 176.781 177.300 0.014 0.000 1.252 43 P CA 0.288 63.295 63.100 -0.155 0.000 0.778 43 P CB 0.904 32.417 31.700 -0.312 0.000 0.895 44 R N 1.596 122.098 120.500 0.003 0.000 2.855 44 R HA 0.407 4.746 4.340 -0.001 0.000 0.266 44 R C -0.796 175.681 176.300 0.294 0.000 1.034 44 R CA -0.923 55.317 56.100 0.234 0.000 0.944 44 R CB 1.174 31.556 30.300 0.136 0.000 1.219 44 R HN 0.349 nan 8.270 nan 0.000 0.474 45 Y N 1.563 122.080 120.300 0.362 0.000 2.402 45 Y HA 0.115 4.664 4.550 -0.001 0.000 0.333 45 Y C -0.075 175.909 175.900 0.141 0.000 1.076 45 Y CA 0.644 58.956 58.100 0.352 0.000 1.299 45 Y CB 0.802 39.490 38.460 0.379 0.000 1.197 45 Y HN 0.347 nan 8.280 nan 0.000 0.517 46 E N 6.692 126.968 120.200 0.127 0.000 2.256 46 E HA 0.360 4.709 4.350 -0.001 0.000 0.267 46 E C -2.669 173.780 176.600 -0.251 0.000 0.892 46 E CA -2.478 53.770 56.400 -0.254 0.000 0.775 46 E CB 1.711 31.279 29.700 -0.221 0.000 1.207 46 E HN 0.337 nan 8.360 nan 0.000 0.420 47 P HA 0.128 nan 4.420 nan 0.000 0.275 47 P C -0.224 176.951 177.300 -0.208 0.000 1.228 47 P CA -0.287 62.672 63.100 -0.235 0.000 0.786 47 P CB 1.135 32.664 31.700 -0.284 0.000 0.927 48 R N 0.435 120.817 120.500 -0.197 0.000 2.521 48 R HA 0.411 4.750 4.340 -0.001 0.000 0.289 48 R C 0.355 176.545 176.300 -0.185 0.000 0.936 48 R CA -0.119 55.870 56.100 -0.184 0.000 1.089 48 R CB 0.567 30.754 30.300 -0.188 0.000 1.348 48 R HN 0.530 nan 8.270 nan 0.000 0.536 49 A N 0.634 123.284 122.820 -0.285 0.000 2.386 49 A HA 0.538 4.857 4.320 -0.001 0.000 0.311 49 A C 0.803 178.130 177.584 -0.427 0.000 1.068 49 A CA -0.583 51.229 52.037 -0.375 0.000 0.743 49 A CB 2.092 20.713 19.000 -0.631 0.000 1.258 49 A HN -0.001 nan 8.150 nan 0.000 0.429 50 R N 1.547 121.913 120.500 -0.223 0.000 2.096 50 R HA -0.150 4.189 4.340 -0.001 0.000 0.240 50 R C 1.757 178.029 176.300 -0.047 0.000 1.139 50 R CA 2.940 58.985 56.100 -0.091 0.000 0.952 50 R CB -0.313 30.001 30.300 0.023 0.000 0.854 50 R HN 0.945 nan 8.270 nan 0.000 0.436 51 W N -1.238 120.106 121.300 0.074 0.000 2.480 51 W HA -0.113 4.546 4.660 -0.001 0.000 0.257 51 W C 0.610 177.204 176.519 0.125 0.000 1.235 51 W CA 0.191 57.587 57.345 0.086 0.000 1.218 51 W CB -0.691 28.812 29.460 0.073 0.000 1.131 51 W HN 0.064 nan 8.180 nan 0.000 0.606 52 M N 2.198 121.666 119.600 -0.221 0.000 2.659 52 M HA -0.088 4.391 4.480 -0.001 0.000 0.243 52 M C 2.047 178.465 176.300 0.196 0.000 1.111 52 M CA 0.971 56.248 55.300 -0.038 0.000 1.070 52 M CB -1.137 31.392 32.600 -0.119 0.000 1.525 52 M HN 0.316 nan 8.290 nan 0.000 0.517 53 E N -0.322 119.964 120.200 0.144 0.000 2.338 53 E HA -0.203 4.146 4.350 -0.001 0.000 0.197 53 E C 1.075 177.790 176.600 0.192 0.000 1.007 53 E CA 0.771 57.269 56.400 0.163 0.000 0.849 53 E CB -0.378 29.379 29.700 0.094 0.000 0.774 53 E HN 0.569 nan 8.360 nan 0.000 0.506 54 Q N 0.195 120.111 119.800 0.192 0.000 2.482 54 Q HA -0.036 4.303 4.340 -0.001 0.000 0.209 54 Q C 1.405 177.492 176.000 0.145 0.000 0.961 54 Q CA 0.347 56.251 55.803 0.168 0.000 0.945 54 Q CB 0.272 29.121 28.738 0.184 0.000 1.012 54 Q HN 0.278 nan 8.270 nan 0.000 0.515 55 E N 0.213 120.498 120.200 0.142 0.000 2.021 55 E HA 0.039 4.389 4.350 -0.001 0.000 0.189 55 E C 0.885 177.547 176.600 0.104 0.000 0.980 55 E CA 1.184 57.593 56.400 0.015 0.000 0.803 55 E CB 0.006 29.451 29.700 -0.426 0.000 0.766 55 E HN 0.326 nan 8.360 nan 0.000 0.449 56 G N 0.495 109.432 108.800 0.228 0.000 2.617 56 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.686 56 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.686 56 G C -2.295 172.783 174.900 0.296 0.000 1.214 56 G CA -0.406 44.830 45.100 0.226 0.000 0.796 56 G HN -0.100 nan 8.290 nan 0.000 0.654 57 P HA -0.146 nan 4.420 nan 0.000 0.217 57 P C 1.671 179.107 177.300 0.225 0.000 1.162 57 P CA 2.112 65.376 63.100 0.272 0.000 0.901 57 P CB 0.100 31.903 31.700 0.172 0.000 0.793 58 E N -1.633 118.657 120.200 0.151 0.000 2.070 58 E HA -0.247 4.102 4.350 -0.001 0.000 0.197 58 E C 2.020 178.639 176.600 0.032 0.000 1.004 58 E CA 1.324 57.779 56.400 0.092 0.000 0.805 58 E CB -1.488 28.265 29.700 0.089 0.000 0.744 58 E HN 0.370 nan 8.360 nan 0.000 0.451 59 Y N -0.393 119.834 120.300 -0.122 0.000 2.081 59 Y HA -0.300 4.249 4.550 -0.002 0.000 0.280 59 Y C 1.864 177.515 175.900 -0.416 0.000 1.163 59 Y CA 1.981 59.870 58.100 -0.352 0.000 1.135 59 Y CB -0.489 37.641 38.460 -0.550 0.000 0.970 59 Y HN 0.108 nan 8.280 nan 0.000 0.498 60 W N 0.134 121.498 121.300 0.106 0.000 2.388 60 W HA -0.110 4.549 4.660 -0.001 0.000 0.294 60 W C 2.463 178.965 176.519 -0.029 0.000 1.212 60 W CA 1.005 58.374 57.345 0.040 0.000 1.271 60 W CB -0.403 29.143 29.460 0.144 0.000 1.126 60 W HN 0.099 nan 8.180 nan 0.000 0.535 61 E N 1.066 121.366 120.200 0.166 0.000 2.047 61 E HA -0.205 4.144 4.350 -0.001 0.000 0.191 61 E C 2.118 178.711 176.600 -0.012 0.000 0.987 61 E CA 1.541 57.996 56.400 0.092 0.000 0.799 61 E CB -0.327 29.420 29.700 0.079 0.000 0.752 61 E HN 0.121 nan 8.360 nan 0.000 0.449 62 R N 0.067 120.499 120.500 -0.112 0.000 2.073 62 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 62 R C 2.066 178.207 176.300 -0.265 0.000 1.134 62 R CA 1.586 57.575 56.100 -0.186 0.000 0.952 62 R CB -0.095 30.063 30.300 -0.237 0.000 0.850 62 R HN 0.115 nan 8.270 nan 0.000 0.433 63 E N -0.254 119.689 120.200 -0.427 0.000 2.110 63 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 63 E C 1.934 178.447 176.600 -0.145 0.000 0.988 63 E CA 1.604 57.688 56.400 -0.527 0.000 0.804 63 E CB -0.265 28.822 29.700 -1.021 0.000 0.745 63 E HN 0.376 nan 8.360 nan 0.000 0.458 64 T N 1.595 116.173 114.554 0.040 0.000 2.737 64 T HA -0.144 4.205 4.350 -0.001 0.000 0.265 64 T C 1.919 176.617 174.700 -0.002 0.000 1.038 64 T CA 1.214 63.404 62.100 0.151 0.000 1.144 64 T CB -0.103 68.898 68.868 0.221 0.000 0.866 64 T HN 0.236 nan 8.240 nan 0.000 0.434 65 Q N 0.496 120.280 119.800 -0.027 0.000 2.124 65 Q HA -0.078 4.261 4.340 -0.001 0.000 0.202 65 Q C 2.362 178.305 176.000 -0.095 0.000 0.977 65 Q CA 1.086 56.861 55.803 -0.048 0.000 0.850 65 Q CB -0.128 28.585 28.738 -0.043 0.000 0.901 65 Q HN 0.436 nan 8.270 nan 0.000 0.429 66 K N 0.714 121.037 120.400 -0.129 0.000 2.025 66 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 66 K C 2.063 178.569 176.600 -0.157 0.000 1.049 66 K CA 1.111 57.307 56.287 -0.150 0.000 0.933 66 K CB -0.120 32.257 32.500 -0.205 0.000 0.714 66 K HN 0.143 nan 8.250 nan 0.000 0.438 67 A N 1.490 124.188 122.820 -0.203 0.000 1.930 67 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 67 A C 1.854 179.152 177.584 -0.477 0.000 1.175 67 A CA 1.496 53.296 52.037 -0.396 0.000 0.627 67 A CB -0.295 18.174 19.000 -0.884 0.000 0.815 67 A HN 0.321 nan 8.150 nan 0.000 0.443 68 K N -0.747 119.444 120.400 -0.350 0.000 2.211 68 K HA -0.050 4.269 4.320 -0.001 0.000 0.203 68 K C 2.029 178.558 176.600 -0.118 0.000 1.050 68 K CA 0.832 57.030 56.287 -0.149 0.000 0.945 68 K CB -0.256 32.236 32.500 -0.013 0.000 0.732 68 K HN 0.473 nan 8.250 nan 0.000 0.451 69 G N 1.378 110.106 108.800 -0.119 0.000 2.394 69 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.215 69 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.215 69 G C 1.330 176.169 174.900 -0.101 0.000 1.165 69 G CA 0.388 45.432 45.100 -0.093 0.000 0.784 69 G HN 0.172 nan 8.290 nan 0.000 0.535 70 N N 0.633 119.272 118.700 -0.102 0.000 2.120 70 N HA -0.094 4.645 4.740 -0.001 0.000 0.188 70 N C 2.026 177.406 175.510 -0.217 0.000 1.024 70 N CA 1.195 54.237 53.050 -0.013 0.000 0.852 70 N CB -0.368 38.197 38.487 0.131 0.000 1.003 70 N HN 0.601 nan 8.380 nan 0.000 0.424 71 E N 0.563 120.407 120.200 -0.594 0.000 2.097 71 E HA -0.219 4.130 4.350 -0.001 0.000 0.196 71 E C 1.277 177.692 176.600 -0.309 0.000 1.000 71 E CA 1.085 56.960 56.400 -0.875 0.000 0.804 71 E CB 0.173 29.662 29.700 -0.353 0.000 0.740 71 E HN 0.239 nan 8.360 nan 0.000 0.454 72 Q N 0.096 119.801 119.800 -0.159 0.000 2.172 72 Q HA -0.027 4.312 4.340 -0.001 0.000 0.200 72 Q C 2.301 178.261 176.000 -0.067 0.000 0.964 72 Q CA 0.936 56.692 55.803 -0.077 0.000 0.855 72 Q CB -0.115 28.588 28.738 -0.058 0.000 0.918 72 Q HN 0.171 nan 8.270 nan 0.000 0.444 73 S N 0.398 116.051 115.700 -0.080 0.000 2.355 73 S HA -0.046 4.423 4.470 -0.001 0.000 0.222 73 S C 1.596 176.090 174.600 -0.177 0.000 1.031 73 S CA 0.866 58.983 58.200 -0.137 0.000 0.993 73 S CB -0.227 62.859 63.200 -0.188 0.000 0.859 73 S HN 0.305 nan 8.310 nan 0.000 0.453 74 F N 1.478 121.376 119.950 -0.087 0.000 2.325 74 F HA 0.091 4.617 4.527 -0.001 0.000 0.299 74 F C 2.386 178.178 175.800 -0.013 0.000 1.090 74 F CA 0.683 58.680 58.000 -0.004 0.000 1.392 74 F CB -0.271 38.775 39.000 0.077 0.000 1.053 74 F HN 0.056 nan 8.300 nan 0.000 0.521 75 R N 0.409 120.969 120.500 0.101 0.000 2.073 75 R HA -0.130 4.209 4.340 -0.001 0.000 0.234 75 R C 2.040 178.346 176.300 0.010 0.000 1.134 75 R CA 1.612 57.747 56.100 0.058 0.000 0.952 75 R CB -0.548 29.765 30.300 0.022 0.000 0.850 75 R HN 0.146 nan 8.270 nan 0.000 0.433 76 V N 1.472 121.365 119.914 -0.034 0.000 2.358 76 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 76 V C 1.638 177.664 176.094 -0.113 0.000 1.047 76 V CA 2.038 64.294 62.300 -0.072 0.000 1.035 76 V CB -0.518 31.254 31.823 -0.086 0.000 0.658 76 V HN 0.379 nan 8.190 nan 0.000 0.452 77 D N 0.326 120.647 120.400 -0.131 0.000 2.123 77 D HA -0.168 4.471 4.640 -0.001 0.000 0.196 77 D C 2.120 178.313 176.300 -0.180 0.000 0.992 77 D CA 1.288 55.174 54.000 -0.190 0.000 0.833 77 D CB -0.339 40.339 40.800 -0.203 0.000 0.954 77 D HN 0.342 nan 8.370 nan 0.000 0.455 78 L N 0.257 121.445 121.223 -0.057 0.000 2.079 78 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 78 L C 2.643 179.465 176.870 -0.081 0.000 1.081 78 L CA 0.925 55.753 54.840 -0.020 0.000 0.752 78 L CB -0.271 41.846 42.059 0.097 0.000 0.896 78 L HN -0.019 nan 8.230 nan 0.000 0.433 79 R N -0.213 120.235 120.500 -0.087 0.000 2.073 79 R HA -0.107 4.232 4.340 -0.001 0.000 0.229 79 R C 2.157 178.346 176.300 -0.185 0.000 1.120 79 R CA 1.883 57.925 56.100 -0.097 0.000 0.967 79 R CB -0.457 29.800 30.300 -0.073 0.000 0.862 79 R HN 0.283 nan 8.270 nan 0.000 0.436 80 T N 2.149 116.539 114.554 -0.273 0.000 2.684 80 T HA -0.098 4.251 4.350 -0.001 0.000 0.267 80 T C 1.900 176.198 174.700 -0.671 0.000 1.036 80 T CA 1.305 63.119 62.100 -0.477 0.000 1.148 80 T CB -0.188 68.361 68.868 -0.531 0.000 0.863 80 T HN 0.194 nan 8.240 nan 0.000 0.436 81 L N 0.248 121.143 121.223 -0.546 0.000 2.191 81 L HA -0.051 4.288 4.340 -0.001 0.000 0.212 81 L C 2.281 179.078 176.870 -0.121 0.000 1.103 81 L CA 0.599 55.188 54.840 -0.418 0.000 0.769 81 L CB -0.537 41.101 42.059 -0.701 0.000 0.908 81 L HN 0.229 nan 8.230 nan 0.000 0.438 82 L N -0.138 120.995 121.223 -0.148 0.000 2.201 82 L HA -0.058 4.281 4.340 -0.001 0.000 0.212 82 L C 2.453 179.317 176.870 -0.010 0.000 1.105 82 L CA 1.615 56.425 54.840 -0.050 0.000 0.775 82 L CB -1.009 41.017 42.059 -0.055 0.000 0.913 82 L HN 0.141 nan 8.230 nan 0.000 0.440 83 G N -2.279 106.467 108.800 -0.090 0.000 2.411 83 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.213 83 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.213 83 G C 1.388 176.317 174.900 0.049 0.000 1.166 83 G CA 0.135 45.207 45.100 -0.046 0.000 0.802 83 G HN 0.224 nan 8.290 nan 0.000 0.533 84 Y N 0.246 120.476 120.300 -0.117 0.000 2.165 84 Y HA -0.051 4.498 4.550 -0.001 0.000 0.286 84 Y C 2.290 177.997 175.900 -0.321 0.000 1.155 84 Y CA 0.259 58.202 58.100 -0.262 0.000 1.164 84 Y CB -0.821 37.397 38.460 -0.404 0.000 0.978 84 Y HN 0.324 nan 8.280 nan 0.000 0.513 85 Y N -0.652 119.726 120.300 0.129 0.000 2.482 85 Y HA 0.099 4.648 4.550 -0.001 0.000 0.270 85 Y C 0.860 176.801 175.900 0.069 0.000 1.152 85 Y CA 0.133 58.295 58.100 0.103 0.000 1.292 85 Y CB -0.231 38.315 38.460 0.143 0.000 1.070 85 Y HN 0.075 nan 8.280 nan 0.000 0.528 86 N N 1.592 120.386 118.700 0.158 0.000 2.699 86 N HA -0.220 4.519 4.740 -0.001 0.000 0.257 86 N C -1.042 174.537 175.510 0.115 0.000 1.077 86 N CA 0.472 53.585 53.050 0.104 0.000 0.702 86 N CB -1.022 37.516 38.487 0.083 0.000 0.886 86 N HN 0.503 nan 8.380 nan 0.000 0.549 87 Q N -0.319 119.544 119.800 0.106 0.000 2.297 87 Q HA 0.531 4.870 4.340 -0.001 0.000 0.269 87 Q C -0.118 175.936 176.000 0.089 0.000 1.051 87 Q CA -0.827 55.038 55.803 0.102 0.000 0.869 87 Q CB 1.557 30.338 28.738 0.072 0.000 1.346 87 Q HN 0.351 nan 8.270 nan 0.000 0.457 88 S N 0.047 115.816 115.700 0.115 0.000 2.572 88 S HA 0.030 4.499 4.470 -0.001 0.000 0.279 88 S C 0.605 175.270 174.600 0.108 0.000 1.341 88 S CA 0.018 58.277 58.200 0.097 0.000 1.043 88 S CB 0.456 63.712 63.200 0.093 0.000 0.887 88 S HN 0.515 nan 8.310 nan 0.000 0.516 89 K N 2.574 123.019 120.400 0.075 0.000 2.459 89 K HA 0.057 4.376 4.320 -0.001 0.000 0.193 89 K C 1.431 178.077 176.600 0.077 0.000 1.030 89 K CA 0.639 56.968 56.287 0.070 0.000 1.026 89 K CB -0.012 32.514 32.500 0.043 0.000 0.809 89 K HN 0.725 nan 8.250 nan 0.000 0.504 90 G N 0.589 109.434 108.800 0.074 0.000 3.277 90 G HA2 0.110 4.069 3.960 -0.001 0.000 0.243 90 G HA3 0.110 4.069 3.960 -0.001 0.000 0.243 90 G C 0.301 175.229 174.900 0.047 0.000 1.107 90 G CA -0.250 44.883 45.100 0.055 0.000 0.771 90 G HN 0.202 nan 8.290 nan 0.000 0.544 91 G N 0.014 108.860 108.800 0.078 0.000 2.389 91 G HA2 0.431 4.390 3.960 -0.001 0.000 0.317 91 G HA3 0.431 4.390 3.960 -0.001 0.000 0.317 91 G C -0.293 174.548 174.900 -0.097 0.000 1.137 91 G CA -0.173 44.915 45.100 -0.019 0.000 0.870 91 G HN 0.138 nan 8.290 nan 0.000 0.496 92 S N 0.296 115.860 115.700 -0.227 0.000 2.565 92 S HA 0.462 4.932 4.470 -0.001 0.000 0.276 92 S C -0.433 173.865 174.600 -0.503 0.000 1.326 92 S CA -0.534 57.544 58.200 -0.203 0.000 1.045 92 S CB 0.145 63.269 63.200 -0.127 0.000 0.918 92 S HN 0.573 nan 8.310 nan 0.000 0.505 93 H N 1.460 120.534 119.070 0.007 0.000 2.961 93 H HA 0.407 4.962 4.556 -0.001 0.000 0.371 93 H C -0.886 174.456 175.328 0.024 0.000 1.190 93 H CA -0.589 55.442 56.048 -0.029 0.000 1.138 93 H CB 1.892 31.691 29.762 0.060 0.000 1.816 93 H HN 0.523 nan 8.280 nan 0.000 0.551 94 T N 2.744 117.348 114.554 0.083 0.000 2.876 94 T HA 0.539 4.888 4.350 -0.001 0.000 0.289 94 T C 0.295 175.128 174.700 0.221 0.000 1.014 94 T CA -0.601 61.572 62.100 0.122 0.000 0.986 94 T CB 1.347 70.242 68.868 0.045 0.000 1.021 94 T HN 0.298 nan 8.240 nan 0.000 0.458 95 I N 2.504 123.244 120.570 0.285 0.000 2.509 95 I HA 0.440 4.609 4.170 -0.001 0.000 0.293 95 I C -0.371 175.910 176.117 0.272 0.000 1.020 95 I CA -0.791 60.726 61.300 0.361 0.000 1.088 95 I CB 2.140 40.415 38.000 0.459 0.000 1.267 95 I HN 0.466 nan 8.210 nan 0.000 0.430 96 Q N 4.569 124.531 119.800 0.270 0.000 2.423 96 Q HA 0.786 5.126 4.340 -0.001 0.000 0.278 96 Q C -1.594 174.486 176.000 0.135 0.000 1.097 96 Q CA -0.845 55.062 55.803 0.175 0.000 0.809 96 Q CB 3.668 32.502 28.738 0.160 0.000 1.391 96 Q HN 0.381 nan 8.270 nan 0.000 0.428 97 V N 1.591 121.519 119.914 0.022 0.000 2.851 97 V HA 0.519 4.638 4.120 -0.001 0.000 0.307 97 V C -1.447 174.618 176.094 -0.048 0.000 1.129 97 V CA -0.783 61.444 62.300 -0.123 0.000 0.932 97 V CB 2.011 33.634 31.823 -0.333 0.000 1.024 97 V HN 0.686 nan 8.190 nan 0.000 0.426 98 I N 3.117 123.664 120.570 -0.038 0.000 2.411 98 I HA 0.743 4.912 4.170 -0.001 0.000 0.284 98 I C -0.210 175.971 176.117 0.106 0.000 1.012 98 I CA 0.339 61.578 61.300 -0.101 0.000 1.119 98 I CB 1.574 39.453 38.000 -0.202 0.000 1.261 98 I HN 0.631 nan 8.210 nan 0.000 0.448 99 S N 4.471 120.254 115.700 0.138 0.000 2.568 99 S HA 1.030 5.499 4.470 -0.001 0.000 0.302 99 S C -0.146 174.559 174.600 0.175 0.000 1.082 99 S CA -0.275 58.050 58.200 0.208 0.000 1.009 99 S CB 1.779 65.103 63.200 0.208 0.000 1.069 99 S HN 1.078 nan 8.310 nan 0.000 0.500 100 G N -0.106 108.589 108.800 -0.174 0.000 2.313 100 G HA2 0.483 4.442 3.960 -0.001 0.000 0.296 100 G HA3 0.483 4.442 3.960 -0.001 0.000 0.296 100 G C -1.319 173.139 174.900 -0.736 0.000 1.356 100 G CA -0.110 44.798 45.100 -0.320 0.000 0.833 100 G HN 1.387 nan 8.290 nan 0.000 0.552 101 c N -1.262 117.135 118.600 -0.339 0.000 3.086 101 c HA 0.912 5.482 4.570 -0.001 0.000 0.311 101 c C -0.803 173.283 174.090 -0.006 0.000 1.260 101 c CA -0.929 55.267 56.329 -0.221 0.000 1.426 101 c CB 1.445 43.865 42.510 -0.150 0.000 1.826 101 c HN 1.135 nan 8.230 nan 0.000 0.474 102 E N 1.280 121.510 120.200 0.051 0.000 2.234 102 E HA 0.710 5.059 4.350 -0.001 0.000 0.266 102 E C -0.798 175.838 176.600 0.059 0.000 0.877 102 E CA -0.535 55.924 56.400 0.098 0.000 0.758 102 E CB 2.207 31.994 29.700 0.144 0.000 1.170 102 E HN 1.072 nan 8.360 nan 0.000 0.415 103 V N 0.908 120.861 119.914 0.065 0.000 2.960 103 V HA 0.857 4.976 4.120 -0.001 0.000 0.315 103 V C 0.528 176.652 176.094 0.050 0.000 1.087 103 V CA -0.376 61.951 62.300 0.045 0.000 0.982 103 V CB 1.335 33.179 31.823 0.035 0.000 1.039 103 V HN 0.706 nan 8.190 nan 0.000 0.437 104 G N 1.012 109.830 108.800 0.030 0.000 2.553 104 G HA2 0.367 4.327 3.960 -0.001 0.000 0.278 104 G HA3 0.367 4.327 3.960 -0.001 0.000 0.278 104 G C 0.817 175.746 174.900 0.047 0.000 1.349 104 G CA 0.143 45.257 45.100 0.022 0.000 1.037 104 G HN 1.002 nan 8.290 nan 0.000 0.508 105 S N 0.188 115.908 115.700 0.033 0.000 2.442 105 S HA -0.124 4.345 4.470 -0.001 0.000 0.236 105 S C 1.782 176.403 174.600 0.036 0.000 1.007 105 S CA 1.582 59.814 58.200 0.052 0.000 0.965 105 S CB -0.166 63.048 63.200 0.023 0.000 0.773 105 S HN 0.789 nan 8.310 nan 0.000 0.504 106 D N 0.165 120.574 120.400 0.015 0.000 2.340 106 D HA 0.197 4.836 4.640 -0.001 0.000 0.220 106 D C 1.257 177.551 176.300 -0.010 0.000 1.039 106 D CA 0.732 54.731 54.000 -0.001 0.000 0.866 106 D CB -0.613 40.183 40.800 -0.007 0.000 0.913 106 D HN 0.365 nan 8.370 nan 0.000 0.523 107 G N 0.333 109.134 108.800 0.001 0.000 2.157 107 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.248 107 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.248 107 G C 0.085 174.973 174.900 -0.020 0.000 0.979 107 G CA -0.122 44.969 45.100 -0.015 0.000 0.650 107 G HN 0.450 nan 8.290 nan 0.000 0.529 108 R N -0.368 120.125 120.500 -0.012 0.000 2.368 108 R HA 0.572 4.911 4.340 -0.001 0.000 0.302 108 R C 0.367 176.661 176.300 -0.009 0.000 1.002 108 R CA -1.008 55.082 56.100 -0.017 0.000 0.929 108 R CB 1.561 31.852 30.300 -0.016 0.000 1.073 108 R HN 0.220 nan 8.270 nan 0.000 0.464 109 L N 2.967 124.180 121.223 -0.016 0.000 2.615 109 L HA -0.120 4.219 4.340 -0.001 0.000 0.284 109 L C 0.531 177.401 176.870 0.001 0.000 1.237 109 L CA 0.963 55.797 54.840 -0.011 0.000 0.905 109 L CB 0.288 42.332 42.059 -0.025 0.000 1.149 109 L HN 0.705 nan 8.230 nan 0.000 0.499 110 L N 4.423 125.654 121.223 0.014 0.000 2.445 110 L HA 0.295 4.634 4.340 -0.001 0.000 0.207 110 L C 0.465 177.356 176.870 0.036 0.000 1.053 110 L CA 0.059 54.913 54.840 0.023 0.000 0.841 110 L CB -0.008 42.069 42.059 0.030 0.000 1.074 110 L HN 0.798 nan 8.230 nan 0.000 0.479 111 R N -1.035 119.495 120.500 0.051 0.000 2.687 111 R HA 0.587 4.926 4.340 -0.001 0.000 0.265 111 R C -1.136 175.197 176.300 0.055 0.000 1.048 111 R CA -0.683 55.465 56.100 0.079 0.000 0.884 111 R CB 0.980 31.362 30.300 0.137 0.000 1.258 111 R HN -0.096 nan 8.270 nan 0.000 0.469 112 G N 1.036 109.853 108.800 0.029 0.000 2.533 112 G HA2 0.770 4.729 3.960 -0.001 0.000 0.304 112 G HA3 0.770 4.729 3.960 -0.001 0.000 0.304 112 G C -1.693 173.191 174.900 -0.028 0.000 1.263 112 G CA -0.865 44.153 45.100 -0.137 0.000 0.964 112 G HN 0.666 nan 8.290 nan 0.000 0.479 113 Y N -2.157 118.197 120.300 0.090 0.000 2.713 113 Y HA 0.796 5.345 4.550 -0.001 0.000 0.335 113 Y C -0.886 175.104 175.900 0.150 0.000 1.222 113 Y CA -1.480 56.681 58.100 0.101 0.000 1.061 113 Y CB 1.736 40.244 38.460 0.079 0.000 1.314 113 Y HN 0.636 nan 8.280 nan 0.000 0.453 114 Q N 1.640 121.682 119.800 0.402 0.000 2.476 114 Q HA 0.368 4.707 4.340 -0.001 0.000 0.236 114 Q C -2.243 174.007 176.000 0.417 0.000 0.844 114 Q CA -0.407 55.621 55.803 0.375 0.000 0.972 114 Q CB 1.847 30.822 28.738 0.395 0.000 1.498 114 Q HN 0.910 nan 8.270 nan 0.000 0.454 115 Q N 2.425 122.415 119.800 0.316 0.000 2.321 115 Q HA 0.478 4.817 4.340 -0.001 0.000 0.270 115 Q C -1.628 174.543 176.000 0.286 0.000 1.032 115 Q CA -0.348 55.652 55.803 0.328 0.000 0.784 115 Q CB 2.181 31.056 28.738 0.228 0.000 1.264 115 Q HN 0.474 nan 8.270 nan 0.000 0.448 116 Y N 0.584 121.089 120.300 0.343 0.000 2.453 116 Y HA 0.813 5.362 4.550 -0.002 0.000 0.326 116 Y C -0.047 176.052 175.900 0.332 0.000 1.186 116 Y CA -0.612 57.697 58.100 0.349 0.000 1.200 116 Y CB 1.867 40.570 38.460 0.405 0.000 1.247 116 Y HN 0.646 nan 8.280 nan 0.000 0.482 117 A N 1.648 124.756 122.820 0.480 0.000 2.547 117 A HA 0.573 4.892 4.320 -0.001 0.000 0.297 117 A C -2.507 175.293 177.584 0.359 0.000 1.056 117 A CA -0.566 51.702 52.037 0.383 0.000 0.688 117 A CB 0.938 20.094 19.000 0.261 0.000 1.282 117 A HN 0.570 nan 8.150 nan 0.000 0.400 118 Y N 1.602 121.997 120.300 0.157 0.000 2.350 118 Y HA 0.470 5.019 4.550 -0.001 0.000 0.338 118 Y C -0.025 175.898 175.900 0.040 0.000 0.961 118 Y CA -0.889 57.234 58.100 0.038 0.000 1.100 118 Y CB 1.126 39.546 38.460 -0.067 0.000 1.179 118 Y HN 0.890 nan 8.280 nan 0.000 0.454 119 D N 4.308 124.482 120.400 -0.376 0.000 2.837 119 D HA -0.186 4.453 4.640 -0.001 0.000 0.230 119 D C 1.144 177.376 176.300 -0.114 0.000 1.152 119 D CA 1.934 55.740 54.000 -0.323 0.000 0.736 119 D CB -1.198 39.298 40.800 -0.508 0.000 1.084 119 D HN 1.251 nan 8.370 nan 0.000 0.429 120 G N -1.837 106.953 108.800 -0.016 0.000 2.159 120 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.256 120 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.256 120 G C 0.402 175.335 174.900 0.057 0.000 0.977 120 G CA 0.362 45.478 45.100 0.027 0.000 0.652 120 G HN 0.608 nan 8.290 nan 0.000 0.531 121 C N 0.943 120.293 119.300 0.083 0.000 2.455 121 C HA 0.581 5.040 4.460 -0.001 0.000 0.320 121 C C 0.217 175.327 174.990 0.199 0.000 1.226 121 C CA -1.140 57.949 59.018 0.119 0.000 1.569 121 C CB 1.314 29.113 27.740 0.098 0.000 2.200 121 C HN 0.480 nan 8.230 nan 0.000 0.491 122 D N 0.908 121.418 120.400 0.183 0.000 2.601 122 D HA -0.011 4.628 4.640 -0.001 0.000 0.229 122 D C -0.063 176.420 176.300 0.304 0.000 1.140 122 D CA 0.796 54.929 54.000 0.223 0.000 0.862 122 D CB 0.413 41.306 40.800 0.156 0.000 1.192 122 D HN 0.682 nan 8.370 nan 0.000 0.480 123 Y N 1.966 122.388 120.300 0.202 0.000 2.972 123 Y HA 0.429 4.978 4.550 -0.001 0.000 0.211 123 Y C 0.081 176.045 175.900 0.107 0.000 0.969 123 Y CA -0.060 58.148 58.100 0.180 0.000 1.574 123 Y CB 0.509 39.107 38.460 0.230 0.000 1.364 123 Y HN 0.425 nan 8.280 nan 0.000 0.467 124 I N 0.784 121.491 120.570 0.229 0.000 2.802 124 I HA 0.686 4.855 4.170 -0.001 0.000 0.298 124 I C -1.687 174.660 176.117 0.383 0.000 1.176 124 I CA -1.013 60.349 61.300 0.103 0.000 1.025 124 I CB 2.090 39.986 38.000 -0.174 0.000 1.243 124 I HN 0.279 nan 8.210 nan 0.000 0.424 125 A N 5.733 128.799 122.820 0.410 0.000 2.539 125 A HA 0.683 5.002 4.320 -0.001 0.000 0.296 125 A C -1.949 175.957 177.584 0.535 0.000 1.073 125 A CA -0.531 51.795 52.037 0.481 0.000 0.700 125 A CB 1.728 20.911 19.000 0.305 0.000 1.296 125 A HN 0.599 nan 8.150 nan 0.000 0.405 126 L N 1.804 123.280 121.223 0.421 0.000 2.305 126 L HA 0.364 4.703 4.340 -0.001 0.000 0.281 126 L C -0.043 176.861 176.870 0.056 0.000 1.085 126 L CA -0.215 54.665 54.840 0.065 0.000 0.813 126 L CB 0.396 42.421 42.059 -0.056 0.000 1.157 126 L HN 0.699 nan 8.230 nan 0.000 0.436 127 N N 3.003 121.687 118.700 -0.027 0.000 2.444 127 N HA 0.038 4.777 4.740 -0.001 0.000 0.255 127 N C 0.734 176.242 175.510 -0.003 0.000 1.255 127 N CA -0.369 52.685 53.050 0.008 0.000 0.933 127 N CB 0.707 39.192 38.487 -0.005 0.000 1.143 127 N HN 0.570 nan 8.380 nan 0.000 0.453 128 E N 0.594 120.808 120.200 0.023 0.000 2.273 128 E HA -0.196 4.153 4.350 -0.001 0.000 0.198 128 E C 0.756 177.358 176.600 0.002 0.000 1.002 128 E CA 0.980 57.397 56.400 0.028 0.000 0.828 128 E CB -0.136 29.583 29.700 0.032 0.000 0.747 128 E HN 0.603 nan 8.360 nan 0.000 0.491 129 D N 0.203 120.592 120.400 -0.019 0.000 2.347 129 D HA -0.149 4.490 4.640 -0.001 0.000 0.215 129 D C 1.283 177.549 176.300 -0.056 0.000 0.976 129 D CA 0.154 54.135 54.000 -0.032 0.000 0.884 129 D CB -0.317 40.464 40.800 -0.031 0.000 0.915 129 D HN 0.183 nan 8.370 nan 0.000 0.526 130 L N -1.945 119.226 121.223 -0.087 0.000 4.696 130 L HA -0.260 4.080 4.340 -0.001 0.000 0.425 130 L C 0.942 177.703 176.870 -0.181 0.000 1.115 130 L CA 0.883 55.645 54.840 -0.129 0.000 0.996 130 L CB -1.190 40.826 42.059 -0.072 0.000 2.077 130 L HN 0.114 nan 8.230 nan 0.000 0.792 131 K N -0.493 119.801 120.400 -0.176 0.000 2.399 131 K HA 0.269 4.588 4.320 -0.001 0.000 0.196 131 K C 1.043 177.504 176.600 -0.232 0.000 1.117 131 K CA 1.388 57.580 56.287 -0.159 0.000 0.965 131 K CB 0.565 33.022 32.500 -0.072 0.000 0.983 131 K HN 0.561 nan 8.250 nan 0.000 0.531 132 T N -2.113 112.282 114.554 -0.264 0.000 2.910 132 T HA 0.653 5.002 4.350 -0.001 0.000 0.287 132 T C -0.678 173.796 174.700 -0.377 0.000 1.050 132 T CA -0.866 61.094 62.100 -0.234 0.000 1.011 132 T CB 1.398 70.244 68.868 -0.037 0.000 1.195 132 T HN 0.059 nan 8.240 nan 0.000 0.540 133 W N -0.331 121.030 121.300 0.102 0.000 2.781 133 W HA 0.631 5.290 4.660 -0.001 0.000 0.345 133 W C -0.212 176.335 176.519 0.046 0.000 1.085 133 W CA -0.814 56.593 57.345 0.104 0.000 1.198 133 W CB 2.124 31.653 29.460 0.115 0.000 1.423 133 W HN 0.731 nan 8.180 nan 0.000 0.532 134 T N 1.529 116.262 114.554 0.298 0.000 2.864 134 T HA 0.668 5.017 4.350 -0.001 0.000 0.299 134 T C -0.774 173.974 174.700 0.080 0.000 1.011 134 T CA -0.419 61.768 62.100 0.144 0.000 0.975 134 T CB 0.117 69.051 68.868 0.110 0.000 0.962 134 T HN 0.547 nan 8.240 nan 0.000 0.448 135 A N 3.494 126.298 122.820 -0.026 0.000 2.301 135 A HA 0.733 5.052 4.320 -0.001 0.000 0.298 135 A C 1.423 178.931 177.584 -0.126 0.000 1.185 135 A CA -0.076 51.863 52.037 -0.163 0.000 0.830 135 A CB 0.434 19.266 19.000 -0.281 0.000 1.112 135 A HN 1.113 nan 8.150 nan 0.000 0.508 136 A N 2.170 124.909 122.820 -0.136 0.000 2.016 136 A HA 0.310 4.629 4.320 -0.001 0.000 0.217 136 A C 0.638 178.188 177.584 -0.057 0.000 1.162 136 A CA 1.628 53.635 52.037 -0.051 0.000 0.662 136 A CB -0.352 18.663 19.000 0.025 0.000 0.812 136 A HN 0.958 nan 8.150 nan 0.000 0.450 137 D N -4.438 115.882 120.400 -0.132 0.000 2.759 137 D HA 0.336 4.975 4.640 -0.001 0.000 0.321 137 D C 0.417 176.592 176.300 -0.208 0.000 1.267 137 D CA -0.691 53.249 54.000 -0.100 0.000 0.933 137 D CB -0.055 40.756 40.800 0.018 0.000 1.431 137 D HN -0.110 nan 8.370 nan 0.000 0.504 138 M N -0.047 119.441 119.600 -0.186 0.000 2.374 138 M HA -0.002 4.477 4.480 -0.001 0.000 0.264 138 M C 1.772 177.831 176.300 -0.401 0.000 1.067 138 M CA 1.514 56.660 55.300 -0.257 0.000 1.103 138 M CB -0.316 32.171 32.600 -0.188 0.000 1.402 138 M HN 0.619 nan 8.290 nan 0.000 0.444 139 A N 0.445 122.995 122.820 -0.450 0.000 1.854 139 A HA 0.003 4.322 4.320 -0.001 0.000 0.214 139 A C 2.348 179.536 177.584 -0.660 0.000 1.192 139 A CA 1.673 53.331 52.037 -0.633 0.000 0.611 139 A CB -0.902 17.627 19.000 -0.784 0.000 0.832 139 A HN 0.460 nan 8.150 nan 0.000 0.442 140 A N -0.683 121.688 122.820 -0.748 0.000 2.024 140 A HA -0.060 4.259 4.320 -0.001 0.000 0.220 140 A C 2.066 179.198 177.584 -0.752 0.000 1.164 140 A CA 1.718 53.101 52.037 -1.089 0.000 0.643 140 A CB -0.555 17.709 19.000 -1.225 0.000 0.806 140 A HN 0.617 nan 8.150 nan 0.000 0.451 141 L N -0.066 120.785 121.223 -0.621 0.000 2.083 141 L HA -0.089 4.250 4.340 -0.001 0.000 0.209 141 L C 2.135 178.540 176.870 -0.776 0.000 1.083 141 L CA 1.589 56.046 54.840 -0.638 0.000 0.752 141 L CB -0.449 41.312 42.059 -0.497 0.000 0.899 141 L HN 0.454 nan 8.230 nan 0.000 0.433 142 I N -1.311 118.848 120.570 -0.685 0.000 2.226 142 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 142 I C 2.151 177.952 176.117 -0.527 0.000 1.100 142 I CA 1.588 62.533 61.300 -0.592 0.000 1.374 142 I CB -0.792 36.697 38.000 -0.851 0.000 1.057 142 I HN 0.210 nan 8.210 nan 0.000 0.413 143 T N 0.539 114.717 114.554 -0.626 0.000 2.746 143 T HA -0.218 4.132 4.350 -0.001 0.000 0.267 143 T C 1.926 176.048 174.700 -0.964 0.000 1.039 143 T CA 1.371 63.018 62.100 -0.756 0.000 1.142 143 T CB -0.186 68.171 68.868 -0.852 0.000 0.866 143 T HN 0.308 nan 8.240 nan 0.000 0.444 144 K N 0.363 120.285 120.400 -0.796 0.000 2.032 144 K HA -0.179 4.140 4.320 -0.001 0.000 0.209 144 K C 2.082 178.537 176.600 -0.241 0.000 1.048 144 K CA 1.590 57.525 56.287 -0.587 0.000 0.927 144 K CB -0.208 32.037 32.500 -0.425 0.000 0.712 144 K HN 0.584 nan 8.250 nan 0.000 0.441 145 H N -0.154 118.787 119.070 -0.215 0.000 2.353 145 H HA -0.056 4.499 4.556 -0.001 0.000 0.300 145 H C 2.072 177.369 175.328 -0.053 0.000 1.090 145 H CA 1.302 57.289 56.048 -0.101 0.000 1.327 145 H CB 0.206 29.900 29.762 -0.113 0.000 1.383 145 H HN 0.179 nan 8.280 nan 0.000 0.508 146 K N 0.170 120.583 120.400 0.021 0.000 2.032 146 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 146 K C 1.764 178.506 176.600 0.236 0.000 1.048 146 K CA 1.383 57.721 56.287 0.084 0.000 0.927 146 K CB -0.074 32.450 32.500 0.040 0.000 0.712 146 K HN 0.339 nan 8.250 nan 0.000 0.441 147 W N 1.746 122.969 121.300 -0.129 0.000 2.402 147 W HA -0.052 4.607 4.660 -0.002 0.000 0.286 147 W C 1.753 178.303 176.519 0.051 0.000 1.221 147 W CA 0.471 57.740 57.345 -0.127 0.000 1.257 147 W CB -0.631 28.553 29.460 -0.460 0.000 1.120 147 W HN 0.223 nan 8.180 nan 0.000 0.551 148 E N -0.306 120.075 120.200 0.300 0.000 2.072 148 E HA -0.194 4.155 4.350 -0.001 0.000 0.191 148 E C 2.170 178.880 176.600 0.183 0.000 0.985 148 E CA 1.112 57.678 56.400 0.276 0.000 0.801 148 E CB -0.138 29.704 29.700 0.236 0.000 0.750 148 E HN 0.152 nan 8.360 nan 0.000 0.452 149 Q N -0.138 119.747 119.800 0.141 0.000 2.167 149 Q HA -0.049 4.290 4.340 -0.001 0.000 0.202 149 Q C 1.967 178.019 176.000 0.087 0.000 0.970 149 Q CA 1.224 57.081 55.803 0.091 0.000 0.855 149 Q CB -0.141 28.636 28.738 0.065 0.000 0.911 149 Q HN 0.216 nan 8.270 nan 0.000 0.438 150 A N -0.045 122.839 122.820 0.107 0.000 2.123 150 A HA 0.314 4.633 4.320 -0.001 0.000 0.214 150 A C 1.460 179.086 177.584 0.070 0.000 1.152 150 A CA 0.973 53.055 52.037 0.074 0.000 0.728 150 A CB -0.229 18.808 19.000 0.063 0.000 0.814 150 A HN 0.414 nan 8.150 nan 0.000 0.464 151 G N -0.026 108.843 108.800 0.115 0.000 2.182 151 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.248 151 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.248 151 G C 0.524 175.491 174.900 0.113 0.000 1.042 151 G CA 0.972 46.142 45.100 0.117 0.000 0.775 151 G HN 0.572 nan 8.290 nan 0.000 0.501 152 E N 0.353 120.632 120.200 0.131 0.000 2.153 152 E HA 0.096 4.445 4.350 -0.001 0.000 0.194 152 E C 2.625 179.363 176.600 0.230 0.000 0.988 152 E CA 2.341 58.776 56.400 0.058 0.000 0.811 152 E CB -0.546 29.009 29.700 -0.242 0.000 0.746 152 E HN 1.069 nan 8.360 nan 0.000 0.466 153 A N 0.522 123.564 122.820 0.370 0.000 1.883 153 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 153 A C 2.045 179.664 177.584 0.058 0.000 1.186 153 A CA 1.900 54.042 52.037 0.175 0.000 0.624 153 A CB -0.642 18.388 19.000 0.050 0.000 0.822 153 A HN 0.323 nan 8.150 nan 0.000 0.444 154 E N -0.701 119.540 120.200 0.067 0.000 2.106 154 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 154 E C 2.176 178.802 176.600 0.044 0.000 0.984 154 E CA 1.221 57.644 56.400 0.039 0.000 0.806 154 E CB -0.214 29.509 29.700 0.038 0.000 0.750 154 E HN 0.630 nan 8.360 nan 0.000 0.458 155 R N 0.393 120.923 120.500 0.049 0.000 2.081 155 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 155 R C 2.183 178.526 176.300 0.071 0.000 1.131 155 R CA 1.056 57.180 56.100 0.041 0.000 0.960 155 R CB -0.255 30.047 30.300 0.003 0.000 0.856 155 R HN 0.214 nan 8.270 nan 0.000 0.436 156 L N 1.746 123.019 121.223 0.083 0.000 2.056 156 L HA -0.137 4.203 4.340 -0.001 0.000 0.207 156 L C 2.438 179.395 176.870 0.145 0.000 1.078 156 L CA 1.879 56.798 54.840 0.131 0.000 0.749 156 L CB -0.488 41.667 42.059 0.160 0.000 0.901 156 L HN 0.211 nan 8.230 nan 0.000 0.433 157 R N -0.407 120.132 120.500 0.065 0.000 2.148 157 R HA 0.027 4.366 4.340 -0.001 0.000 0.223 157 R C 1.985 178.308 176.300 0.039 0.000 1.088 157 R CA 1.140 57.258 56.100 0.030 0.000 0.985 157 R CB -0.853 29.440 30.300 -0.013 0.000 0.880 157 R HN 0.313 nan 8.270 nan 0.000 0.451 158 A N 0.865 123.722 122.820 0.062 0.000 1.930 158 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 158 A C 2.008 179.644 177.584 0.086 0.000 1.175 158 A CA 1.133 53.205 52.037 0.059 0.000 0.627 158 A CB -0.749 18.288 19.000 0.061 0.000 0.815 158 A HN 0.609 nan 8.150 nan 0.000 0.443 159 Y N -0.047 120.259 120.300 0.010 0.000 2.184 159 Y HA -0.095 4.455 4.550 -0.001 0.000 0.290 159 Y C 1.875 177.791 175.900 0.027 0.000 1.129 159 Y CA 1.319 59.431 58.100 0.020 0.000 1.144 159 Y CB -0.334 38.132 38.460 0.009 0.000 0.995 159 Y HN 0.160 nan 8.280 nan 0.000 0.513 160 L N 1.089 122.227 121.223 -0.142 0.000 2.012 160 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 160 L C 2.236 178.986 176.870 -0.200 0.000 1.073 160 L CA 2.072 56.771 54.840 -0.234 0.000 0.748 160 L CB -1.280 40.742 42.059 -0.062 0.000 0.891 160 L HN 0.400 nan 8.230 nan 0.000 0.431 161 E N -1.764 118.371 120.200 -0.108 0.000 2.299 161 E HA 0.001 4.350 4.350 -0.001 0.000 0.193 161 E C 1.811 178.365 176.600 -0.077 0.000 0.998 161 E CA 0.631 56.984 56.400 -0.077 0.000 0.851 161 E CB -0.030 29.645 29.700 -0.042 0.000 0.795 161 E HN 0.551 nan 8.360 nan 0.000 0.492 162 G N 0.826 109.579 108.800 -0.079 0.000 2.606 162 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.213 162 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.213 162 G C 1.419 176.293 174.900 -0.043 0.000 2.020 162 G CA 0.505 45.579 45.100 -0.043 0.000 0.814 162 G HN 0.038 nan 8.290 nan 0.000 0.685 163 T N 0.483 115.039 114.554 0.004 0.000 2.620 163 T HA -0.297 4.052 4.350 -0.001 0.000 0.267 163 T C 2.296 177.020 174.700 0.040 0.000 1.044 163 T CA 1.703 63.882 62.100 0.132 0.000 1.161 163 T CB -0.836 68.177 68.868 0.243 0.000 0.862 163 T HN 0.364 nan 8.240 nan 0.000 0.438 164 c N 0.951 119.303 118.600 -0.413 0.000 2.413 164 c HA -0.067 4.503 4.570 -0.001 0.000 0.276 164 c C 2.831 176.880 174.090 -0.069 0.000 1.236 164 c CA 0.768 56.905 56.329 -0.320 0.000 1.735 164 c CB -1.274 40.866 42.510 -0.616 0.000 2.031 164 c HN 0.419 nan 8.230 nan 0.000 0.474 165 V N 0.914 120.764 119.914 -0.108 0.000 2.307 165 V HA -0.187 3.933 4.120 -0.001 0.000 0.245 165 V C 2.444 178.492 176.094 -0.078 0.000 1.045 165 V CA 2.388 64.647 62.300 -0.070 0.000 1.024 165 V CB -0.751 31.027 31.823 -0.075 0.000 0.651 165 V HN 0.614 nan 8.190 nan 0.000 0.449 166 E N -1.279 118.868 120.200 -0.089 0.000 2.072 166 E HA -0.246 4.103 4.350 -0.001 0.000 0.191 166 E C 2.051 178.443 176.600 -0.346 0.000 0.985 166 E CA 1.607 57.887 56.400 -0.199 0.000 0.801 166 E CB -0.223 29.354 29.700 -0.204 0.000 0.750 166 E HN 0.720 nan 8.360 nan 0.000 0.452 167 W N 0.851 122.019 121.300 -0.220 0.000 2.436 167 W HA -0.038 4.621 4.660 -0.001 0.000 0.284 167 W C 2.141 178.243 176.519 -0.694 0.000 1.225 167 W CA 0.103 57.176 57.345 -0.453 0.000 1.271 167 W CB -0.271 29.038 29.460 -0.252 0.000 1.114 167 W HN 0.100 nan 8.180 nan 0.000 0.559 168 L N 1.170 122.338 121.223 -0.090 0.000 2.046 168 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 168 L C 2.258 179.049 176.870 -0.132 0.000 1.077 168 L CA 1.929 56.770 54.840 0.002 0.000 0.747 168 L CB -0.750 41.347 42.059 0.063 0.000 0.896 168 L HN -0.076 nan 8.230 nan 0.000 0.432 169 R N -0.755 119.634 120.500 -0.186 0.000 2.092 169 R HA -0.156 4.183 4.340 -0.001 0.000 0.231 169 R C 2.428 178.573 176.300 -0.259 0.000 1.119 169 R CA 1.457 57.436 56.100 -0.202 0.000 0.970 169 R CB -0.458 29.733 30.300 -0.181 0.000 0.864 169 R HN 0.420 nan 8.270 nan 0.000 0.440 170 R N 0.290 120.565 120.500 -0.374 0.000 2.066 170 R HA -0.165 4.174 4.340 -0.001 0.000 0.232 170 R C 1.783 177.950 176.300 -0.222 0.000 1.131 170 R CA 1.515 57.387 56.100 -0.380 0.000 0.955 170 R CB -0.237 29.688 30.300 -0.625 0.000 0.851 170 R HN 0.155 nan 8.270 nan 0.000 0.432 171 Y N 0.989 121.245 120.300 -0.074 0.000 2.207 171 Y HA -0.177 4.373 4.550 -0.001 0.000 0.287 171 Y C 2.145 177.714 175.900 -0.552 0.000 1.156 171 Y CA 0.918 58.907 58.100 -0.184 0.000 1.182 171 Y CB -0.614 37.781 38.460 -0.109 0.000 0.979 171 Y HN 0.077 nan 8.280 nan 0.000 0.521 172 L N -0.324 120.738 121.223 -0.269 0.000 2.141 172 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 172 L C 2.523 179.202 176.870 -0.318 0.000 1.094 172 L CA 1.372 55.992 54.840 -0.367 0.000 0.763 172 L CB -0.403 41.448 42.059 -0.346 0.000 0.908 172 L HN 0.139 nan 8.230 nan 0.000 0.437 173 K N 0.224 120.482 120.400 -0.237 0.000 1.984 173 K HA -0.145 4.174 4.320 -0.001 0.000 0.209 173 K C 1.940 178.448 176.600 -0.154 0.000 1.046 173 K CA 1.495 57.677 56.287 -0.175 0.000 0.934 173 K CB 0.049 32.460 32.500 -0.148 0.000 0.717 173 K HN 0.221 nan 8.250 nan 0.000 0.438 174 N N -0.029 118.600 118.700 -0.119 0.000 2.223 174 N HA -0.097 4.642 4.740 -0.001 0.000 0.185 174 N C 1.196 176.650 175.510 -0.092 0.000 1.016 174 N CA 1.411 54.450 53.050 -0.017 0.000 0.863 174 N CB -0.185 38.400 38.487 0.163 0.000 0.983 174 N HN 0.341 nan 8.380 nan 0.000 0.429 175 G N 0.928 109.443 108.800 -0.475 0.000 4.098 175 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.300 175 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.300 175 G C 1.044 175.631 174.900 -0.522 0.000 1.187 175 G CA -0.381 44.225 45.100 -0.824 0.000 0.964 175 G HN 0.273 nan 8.290 nan 0.000 0.559 176 N N 1.402 119.932 118.700 -0.282 0.000 2.120 176 N HA -0.134 4.605 4.740 -0.001 0.000 0.188 176 N C 2.151 177.601 175.510 -0.101 0.000 1.024 176 N CA 1.366 54.307 53.050 -0.182 0.000 0.852 176 N CB -0.557 37.856 38.487 -0.124 0.000 1.003 176 N HN 0.171 nan 8.380 nan 0.000 0.424 177 A N -0.023 122.759 122.820 -0.064 0.000 2.076 177 A HA -0.124 4.195 4.320 -0.001 0.000 0.220 177 A C 2.364 179.950 177.584 0.003 0.000 1.160 177 A CA 2.305 54.336 52.037 -0.010 0.000 0.653 177 A CB -0.876 18.133 19.000 0.015 0.000 0.801 177 A HN 0.648 nan 8.150 nan 0.000 0.455 178 T N -2.286 112.251 114.554 -0.027 0.000 3.071 178 T HA 0.143 4.492 4.350 -0.001 0.000 0.239 178 T C 1.767 176.468 174.700 0.003 0.000 0.997 178 T CA 0.716 62.812 62.100 -0.005 0.000 1.134 178 T CB -0.423 68.496 68.868 0.084 0.000 0.928 178 T HN 0.220 nan 8.240 nan 0.000 0.453 179 L N 0.809 122.001 121.223 -0.052 0.000 2.201 179 L HA 0.252 4.592 4.340 -0.001 0.000 0.212 179 L C 2.071 179.058 176.870 0.195 0.000 1.105 179 L CA 0.923 55.809 54.840 0.077 0.000 0.775 179 L CB -0.286 41.689 42.059 -0.141 0.000 0.913 179 L HN 0.295 nan 8.230 nan 0.000 0.440 180 L N -0.178 121.099 121.223 0.089 0.000 2.628 180 L HA 0.131 4.470 4.340 -0.001 0.000 0.229 180 L C 1.243 178.208 176.870 0.158 0.000 1.137 180 L CA -0.267 54.648 54.840 0.124 0.000 0.909 180 L CB -0.299 41.776 42.059 0.028 0.000 1.137 180 L HN 0.288 nan 8.230 nan 0.000 0.470 181 R N -0.186 120.436 120.500 0.203 0.000 2.583 181 R HA 0.385 4.725 4.340 -0.001 0.000 0.268 181 R C -0.811 175.668 176.300 0.298 0.000 1.101 181 R CA -0.215 56.008 56.100 0.205 0.000 1.180 181 R CB 0.587 30.984 30.300 0.161 0.000 1.128 181 R HN -0.188 nan 8.270 nan 0.000 0.568 182 T N 1.377 116.080 114.554 0.248 0.000 2.965 182 T HA 0.202 4.551 4.350 -0.001 0.000 0.306 182 T C -1.615 173.255 174.700 0.283 0.000 0.991 182 T CA -0.780 61.487 62.100 0.277 0.000 1.001 182 T CB 1.256 70.232 68.868 0.181 0.000 0.984 182 T HN 0.491 nan 8.240 nan 0.000 0.446 183 D N 2.401 123.024 120.400 0.372 0.000 2.373 183 D HA 0.360 4.999 4.640 -0.001 0.000 0.227 183 D C -0.024 176.446 176.300 0.283 0.000 1.091 183 D CA -0.269 53.905 54.000 0.289 0.000 0.840 183 D CB 1.322 42.292 40.800 0.284 0.000 1.060 183 D HN 0.319 nan 8.370 nan 0.000 0.502 184 S N 3.064 118.885 115.700 0.202 0.000 2.549 184 S HA 0.295 4.764 4.470 -0.001 0.000 0.279 184 S C -2.182 172.472 174.600 0.091 0.000 1.321 184 S CA -0.951 57.339 58.200 0.149 0.000 1.054 184 S CB 0.693 63.965 63.200 0.121 0.000 0.899 184 S HN 0.269 nan 8.310 nan 0.000 0.497 185 P HA 0.321 nan 4.420 nan 0.000 0.271 185 P C -0.720 176.611 177.300 0.053 0.000 1.218 185 P CA -0.426 62.713 63.100 0.065 0.000 0.780 185 P CB 0.452 32.063 31.700 -0.148 0.000 0.901 186 K N 1.738 122.196 120.400 0.096 0.000 2.425 186 K HA 0.664 4.984 4.320 -0.001 0.000 0.259 186 K C -0.764 175.806 176.600 -0.050 0.000 0.978 186 K CA -0.413 55.878 56.287 0.007 0.000 0.883 186 K CB 0.729 33.271 32.500 0.070 0.000 1.110 186 K HN 0.455 nan 8.250 nan 0.000 0.436 187 A N 3.697 126.414 122.820 -0.172 0.000 2.293 187 A HA 0.682 5.001 4.320 -0.001 0.000 0.302 187 A C -0.792 176.555 177.584 -0.395 0.000 1.119 187 A CA -0.333 51.621 52.037 -0.138 0.000 0.823 187 A CB 0.476 19.422 19.000 -0.090 0.000 1.097 187 A HN 0.776 nan 8.150 nan 0.000 0.491 188 H N -0.670 118.525 119.070 0.208 0.000 3.008 188 H HA 0.589 5.144 4.556 -0.001 0.000 0.354 188 H C -1.637 173.880 175.328 0.316 0.000 1.252 188 H CA -0.508 55.674 56.048 0.223 0.000 1.117 188 H CB 1.967 31.841 29.762 0.187 0.000 1.857 188 H HN 0.441 nan 8.280 nan 0.000 0.547 189 V N 1.683 121.865 119.914 0.447 0.000 2.623 189 V HA 0.349 4.468 4.120 -0.001 0.000 0.304 189 V C -0.053 176.263 176.094 0.370 0.000 1.054 189 V CA -0.728 61.832 62.300 0.433 0.000 0.882 189 V CB 1.948 34.032 31.823 0.435 0.000 1.002 189 V HN 0.978 nan 8.190 nan 0.000 0.424 190 T N 0.521 115.232 114.554 0.263 0.000 2.932 190 T HA 0.758 5.107 4.350 -0.001 0.000 0.289 190 T C -0.830 173.685 174.700 -0.308 0.000 1.039 190 T CA -0.705 61.392 62.100 -0.005 0.000 1.024 190 T CB 1.922 70.791 68.868 0.001 0.000 1.090 190 T HN 0.878 nan 8.240 nan 0.000 0.496 191 H N 0.026 118.650 119.070 -0.744 0.000 2.600 191 H HA 0.553 5.109 4.556 -0.001 0.000 0.357 191 H C -1.391 173.373 175.328 -0.940 0.000 1.106 191 H CA -0.874 54.629 56.048 -0.908 0.000 1.193 191 H CB 1.402 30.331 29.762 -1.388 0.000 1.594 191 H HN 0.743 nan 8.280 nan 0.000 0.526 192 H N 1.471 120.366 119.070 -0.291 0.000 2.771 192 H HA 0.242 4.797 4.556 -0.001 0.000 0.361 192 H C -0.166 175.063 175.328 -0.166 0.000 1.108 192 H CA -0.702 55.207 56.048 -0.231 0.000 1.201 192 H CB 2.149 31.790 29.762 -0.202 0.000 1.681 192 H HN 0.633 nan 8.280 nan 0.000 0.534 193 S N 2.202 117.901 115.700 -0.001 0.000 2.569 193 S HA 0.241 4.710 4.470 -0.001 0.000 0.274 193 S C 0.574 175.157 174.600 -0.028 0.000 1.353 193 S CA -0.033 58.156 58.200 -0.019 0.000 1.023 193 S CB 0.631 63.830 63.200 -0.003 0.000 0.876 193 S HN 0.449 nan 8.310 nan 0.000 0.540 194 R N 0.638 121.116 120.500 -0.037 0.000 2.680 194 R HA 0.283 4.622 4.340 -0.001 0.000 0.269 194 R C -2.177 174.103 176.300 -0.033 0.000 1.026 194 R CA -1.653 54.423 56.100 -0.041 0.000 0.889 194 R CB 0.932 31.197 30.300 -0.058 0.000 1.241 194 R HN 0.368 nan 8.270 nan 0.000 0.463 195 P HA -0.205 nan 4.420 nan 0.000 0.206 195 P C -0.150 177.137 177.300 -0.021 0.000 1.142 195 P CA 1.201 64.287 63.100 -0.023 0.000 0.946 195 P CB 0.221 31.908 31.700 -0.022 0.000 0.777 196 E N 0.172 120.357 120.200 -0.024 0.000 2.975 196 E HA -0.001 4.348 4.350 -0.001 0.000 0.301 196 E C -0.577 176.008 176.600 -0.025 0.000 1.554 196 E CA 0.204 56.591 56.400 -0.022 0.000 1.716 196 E CB -1.879 27.808 29.700 -0.021 0.000 1.365 196 E HN 0.126 nan 8.360 nan 0.000 0.469 197 D N 0.953 121.339 120.400 -0.023 0.000 2.697 197 D HA -0.219 4.421 4.640 -0.001 0.000 0.235 197 D C -0.656 175.622 176.300 -0.036 0.000 1.167 197 D CA 1.097 55.083 54.000 -0.023 0.000 0.656 197 D CB -0.478 40.313 40.800 -0.016 0.000 1.025 197 D HN 0.354 nan 8.370 nan 0.000 0.419 198 K N -1.336 119.034 120.400 -0.050 0.000 2.433 198 K HA 0.793 5.113 4.320 -0.001 0.000 0.252 198 K C -0.141 176.400 176.600 -0.098 0.000 1.015 198 K CA -1.093 55.147 56.287 -0.078 0.000 0.860 198 K CB 2.700 35.152 32.500 -0.081 0.000 1.359 198 K HN -0.018 nan 8.250 nan 0.000 0.452 199 V N -2.548 117.277 119.914 -0.149 0.000 3.078 199 V HA 0.603 4.722 4.120 -0.001 0.000 0.311 199 V C -0.851 175.105 176.094 -0.231 0.000 1.138 199 V CA -0.619 61.571 62.300 -0.182 0.000 1.007 199 V CB 1.972 33.654 31.823 -0.234 0.000 1.045 199 V HN 0.719 nan 8.190 nan 0.000 0.432 200 T N 4.402 118.829 114.554 -0.212 0.000 2.758 200 T HA 0.668 5.017 4.350 -0.001 0.000 0.285 200 T C -0.425 174.102 174.700 -0.289 0.000 0.981 200 T CA -0.160 61.810 62.100 -0.217 0.000 0.965 200 T CB 0.690 69.497 68.868 -0.102 0.000 0.927 200 T HN 0.633 nan 8.240 nan 0.000 0.448 201 L N 3.918 124.907 121.223 -0.390 0.000 2.280 201 L HA 0.604 4.943 4.340 -0.001 0.000 0.287 201 L C 0.260 177.017 176.870 -0.188 0.000 1.023 201 L CA -0.819 53.789 54.840 -0.388 0.000 0.819 201 L CB 1.363 43.010 42.059 -0.687 0.000 1.212 201 L HN 0.401 nan 8.230 nan 0.000 0.420 202 R N 2.760 123.279 120.500 0.032 0.000 2.437 202 R HA 0.464 4.803 4.340 -0.001 0.000 0.310 202 R C -1.209 175.279 176.300 0.313 0.000 0.955 202 R CA -0.362 55.810 56.100 0.121 0.000 0.851 202 R CB 1.575 31.767 30.300 -0.181 0.000 1.161 202 R HN 0.692 nan 8.270 nan 0.000 0.446 203 c N 6.499 125.348 118.600 0.415 0.000 2.273 203 c HA 0.563 5.132 4.570 -0.001 0.000 0.328 203 c C -0.973 173.196 174.090 0.131 0.000 1.275 203 c CA -0.603 55.884 56.329 0.264 0.000 1.704 203 c CB -0.591 41.907 42.510 -0.019 0.000 2.326 203 c HN 0.896 nan 8.230 nan 0.000 0.517 204 W N 3.958 125.406 121.300 0.248 0.000 2.570 204 W HA 0.634 5.293 4.660 -0.002 0.000 0.337 204 W C -0.057 176.597 176.519 0.226 0.000 1.067 204 W CA -0.428 57.087 57.345 0.284 0.000 1.229 204 W CB 1.440 31.072 29.460 0.286 0.000 1.355 204 W HN 0.883 nan 8.180 nan 0.000 0.555 205 A N 3.771 126.917 122.820 0.544 0.000 2.385 205 A HA 0.843 5.162 4.320 -0.001 0.000 0.290 205 A C -1.475 176.487 177.584 0.630 0.000 1.094 205 A CA -0.592 51.704 52.037 0.430 0.000 0.729 205 A CB 0.512 19.652 19.000 0.234 0.000 1.194 205 A HN 0.654 nan 8.150 nan 0.000 0.442 206 L N 1.189 122.701 121.223 0.482 0.000 2.341 206 L HA 0.781 5.120 4.340 -0.001 0.000 0.267 206 L C 1.220 178.242 176.870 0.253 0.000 1.009 206 L CA -0.402 54.642 54.840 0.340 0.000 0.819 206 L CB 1.928 44.144 42.059 0.263 0.000 1.323 206 L HN 1.246 nan 8.230 nan 0.000 0.425 207 G N 1.314 110.151 108.800 0.061 0.000 2.283 207 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.280 207 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.280 207 G C -0.216 174.750 174.900 0.110 0.000 1.029 207 G CA 0.696 45.817 45.100 0.034 0.000 0.840 207 G HN 0.540 nan 8.290 nan 0.000 0.505 208 F N -2.007 118.010 119.950 0.113 0.000 2.411 208 F HA 0.877 5.403 4.527 -0.001 0.000 0.324 208 F C -0.074 175.949 175.800 0.372 0.000 1.086 208 F CA -2.500 55.546 58.000 0.075 0.000 1.028 208 F CB 1.073 39.883 39.000 -0.317 0.000 1.284 208 F HN 0.179 nan 8.300 nan 0.000 0.501 209 Y N 1.468 122.085 120.300 0.528 0.000 2.393 209 Y HA 0.339 4.888 4.550 -0.002 0.000 0.320 209 Y C -2.902 173.299 175.900 0.502 0.000 1.241 209 Y CA -2.227 56.186 58.100 0.522 0.000 1.122 209 Y CB 1.733 40.403 38.460 0.350 0.000 1.322 209 Y HN 0.514 nan 8.280 nan 0.000 0.441 210 P HA 0.159 nan 4.420 nan 0.000 0.282 210 P C 0.058 177.355 177.300 -0.004 0.000 1.286 210 P CA 0.768 63.444 63.100 -0.706 0.000 0.777 210 P CB 0.781 32.151 31.700 -0.550 0.000 1.184 211 A N -0.498 122.154 122.820 -0.280 0.000 1.898 211 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 211 A C 1.010 178.609 177.584 0.026 0.000 1.181 211 A CA 1.320 53.146 52.037 -0.352 0.000 0.620 211 A CB -1.524 16.884 19.000 -0.986 0.000 0.819 211 A HN 0.612 nan 8.150 nan 0.000 0.442 212 D N -0.774 119.592 120.400 -0.058 0.000 2.533 212 D HA 0.340 4.979 4.640 -0.001 0.000 0.236 212 D C -0.426 175.889 176.300 0.024 0.000 1.137 212 D CA 0.831 54.808 54.000 -0.039 0.000 0.867 212 D CB 0.155 40.898 40.800 -0.095 0.000 1.170 212 D HN 0.300 nan 8.370 nan 0.000 0.474 213 I N 1.693 122.258 120.570 -0.009 0.000 2.882 213 I HA 0.251 4.420 4.170 -0.001 0.000 0.298 213 I C -1.367 174.732 176.117 -0.030 0.000 1.462 213 I CA -0.395 60.878 61.300 -0.045 0.000 1.000 213 I CB 2.129 39.918 38.000 -0.353 0.000 1.340 213 I HN 0.268 nan 8.210 nan 0.000 0.462 214 T N 6.445 121.018 114.554 0.032 0.000 2.824 214 T HA 0.599 4.948 4.350 -0.001 0.000 0.282 214 T C -0.861 173.907 174.700 0.113 0.000 0.993 214 T CA -0.439 61.719 62.100 0.097 0.000 0.967 214 T CB 1.382 70.349 68.868 0.165 0.000 0.960 214 T HN 0.278 nan 8.240 nan 0.000 0.441 215 L N 3.628 124.879 121.223 0.046 0.000 2.362 215 L HA 0.761 5.100 4.340 -0.001 0.000 0.275 215 L C 0.129 177.004 176.870 0.007 0.000 0.998 215 L CA -0.691 54.135 54.840 -0.024 0.000 0.820 215 L CB 2.110 44.138 42.059 -0.052 0.000 1.270 215 L HN 0.839 nan 8.230 nan 0.000 0.415 216 T N -2.004 112.525 114.554 -0.041 0.000 2.883 216 T HA 0.559 4.908 4.350 -0.001 0.000 0.301 216 T C -1.476 173.172 174.700 -0.086 0.000 1.158 216 T CA -0.760 61.355 62.100 0.026 0.000 1.007 216 T CB 1.527 70.469 68.868 0.124 0.000 1.186 216 T HN 0.403 nan 8.240 nan 0.000 0.499 217 W N 0.745 122.147 121.300 0.171 0.000 2.632 217 W HA 0.635 5.294 4.660 -0.001 0.000 0.328 217 W C -0.071 176.570 176.519 0.203 0.000 1.044 217 W CA -0.550 56.924 57.345 0.214 0.000 1.225 217 W CB 2.128 31.707 29.460 0.198 0.000 1.396 217 W HN 0.684 nan 8.180 nan 0.000 0.499 218 Q N 2.408 122.506 119.800 0.496 0.000 2.394 218 Q HA 0.580 4.919 4.340 -0.001 0.000 0.273 218 Q C -1.531 174.602 176.000 0.222 0.000 1.089 218 Q CA -1.401 54.577 55.803 0.292 0.000 0.812 218 Q CB 2.879 31.724 28.738 0.177 0.000 1.353 218 Q HN 0.314 nan 8.270 nan 0.000 0.438 219 L N 3.451 124.725 121.223 0.084 0.000 2.366 219 L HA 0.412 4.751 4.340 -0.001 0.000 0.266 219 L C -1.152 175.692 176.870 -0.043 0.000 1.010 219 L CA -0.040 54.739 54.840 -0.101 0.000 0.879 219 L CB 0.387 42.376 42.059 -0.117 0.000 1.228 219 L HN 0.609 nan 8.230 nan 0.000 0.439 220 N N 4.080 122.755 118.700 -0.043 0.000 2.738 220 N HA -0.193 4.546 4.740 -0.001 0.000 0.249 220 N C 0.999 176.509 175.510 0.001 0.000 1.047 220 N CA 1.308 54.343 53.050 -0.026 0.000 0.707 220 N CB -1.298 37.174 38.487 -0.024 0.000 0.937 220 N HN 1.159 nan 8.380 nan 0.000 0.545 221 G N -1.422 107.391 108.800 0.022 0.000 2.299 221 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.237 221 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.237 221 G C -0.285 174.620 174.900 0.008 0.000 1.027 221 G CA 0.373 45.482 45.100 0.016 0.000 0.619 221 G HN 0.419 nan 8.290 nan 0.000 0.513 222 E N 2.027 122.240 120.200 0.021 0.000 2.259 222 E HA 0.408 4.757 4.350 -0.001 0.000 0.281 222 E C 0.243 176.876 176.600 0.055 0.000 1.027 222 E CA -0.281 56.136 56.400 0.028 0.000 0.838 222 E CB 0.972 30.691 29.700 0.032 0.000 1.066 222 E HN 0.643 nan 8.360 nan 0.000 0.401 223 E N 2.161 122.388 120.200 0.044 0.000 2.360 223 E HA 0.094 4.443 4.350 -0.001 0.000 0.269 223 E C 0.175 176.842 176.600 0.111 0.000 1.022 223 E CA -0.083 56.364 56.400 0.078 0.000 0.887 223 E CB 0.734 30.460 29.700 0.044 0.000 0.990 223 E HN 0.330 nan 8.360 nan 0.000 0.426 224 L N 4.060 125.388 121.223 0.175 0.000 3.036 224 L HA 0.172 4.511 4.340 -0.001 0.000 0.237 224 L C 0.141 177.102 176.870 0.151 0.000 1.319 224 L CA -0.429 54.514 54.840 0.173 0.000 1.112 224 L CB -0.045 42.157 42.059 0.238 0.000 1.480 224 L HN 0.472 nan 8.230 nan 0.000 0.506 225 I N 1.108 121.747 120.570 0.116 0.000 2.737 225 I HA -0.035 4.135 4.170 -0.001 0.000 0.293 225 I C 0.726 176.883 176.117 0.067 0.000 1.056 225 I CA 0.824 62.179 61.300 0.092 0.000 2.394 225 I CB -0.506 37.531 38.000 0.061 0.000 1.586 225 I HN 0.564 nan 8.210 nan 0.000 1.074 226 Q N 1.739 121.582 119.800 0.072 0.000 1.958 226 Q HA 0.026 4.365 4.340 -0.001 0.000 0.154 226 Q C 0.896 176.922 176.000 0.044 0.000 0.549 226 Q CA 0.235 56.068 55.803 0.050 0.000 0.824 226 Q CB 0.482 29.248 28.738 0.046 0.000 1.031 226 Q HN 0.545 nan 8.270 nan 0.000 0.312 227 D N 0.382 120.809 120.400 0.046 0.000 2.323 227 D HA 0.023 4.662 4.640 -0.001 0.000 0.239 227 D C 0.203 176.519 176.300 0.027 0.000 1.129 227 D CA 0.078 54.094 54.000 0.026 0.000 0.865 227 D CB 0.115 40.923 40.800 0.014 0.000 0.913 227 D HN 0.255 nan 8.370 nan 0.000 0.517 228 M N 1.210 120.847 119.600 0.062 0.000 2.233 228 M HA 0.212 4.691 4.480 -0.001 0.000 0.355 228 M C -0.512 175.840 176.300 0.087 0.000 1.191 228 M CA -0.281 55.077 55.300 0.097 0.000 1.101 228 M CB 1.708 34.416 32.600 0.180 0.000 1.592 228 M HN -0.292 nan 8.290 nan 0.000 0.461 229 E N 3.803 124.073 120.200 0.116 0.000 2.222 229 E HA 0.821 5.170 4.350 -0.001 0.000 0.267 229 E C -1.288 175.343 176.600 0.051 0.000 0.963 229 E CA -0.504 55.955 56.400 0.097 0.000 0.837 229 E CB 1.650 31.456 29.700 0.176 0.000 1.183 229 E HN 0.608 nan 8.360 nan 0.000 0.403 230 L N -0.784 120.315 121.223 -0.207 0.000 2.940 230 L HA 0.768 5.107 4.340 -0.001 0.000 0.270 230 L C -1.355 175.074 176.870 -0.734 0.000 1.030 230 L CA -1.210 53.311 54.840 -0.532 0.000 0.928 230 L CB 1.140 43.060 42.059 -0.231 0.000 1.506 230 L HN 0.387 nan 8.230 nan 0.000 0.405 231 V N -2.223 117.149 119.914 -0.902 0.000 2.960 231 V HA 0.632 4.751 4.120 -0.001 0.000 0.315 231 V C -0.202 175.692 176.094 -0.334 0.000 1.087 231 V CA -0.649 61.280 62.300 -0.618 0.000 0.982 231 V CB 1.714 33.093 31.823 -0.740 0.000 1.039 231 V HN 0.932 nan 8.190 nan 0.000 0.437 232 E N 1.031 121.119 120.200 -0.187 0.000 2.404 232 E HA 0.242 4.591 4.350 -0.001 0.000 0.261 232 E C -0.102 176.473 176.600 -0.041 0.000 1.074 232 E CA -0.250 56.094 56.400 -0.094 0.000 0.917 232 E CB 0.424 30.089 29.700 -0.059 0.000 0.965 232 E HN 0.791 nan 8.360 nan 0.000 0.433 233 T N 2.713 117.276 114.554 0.016 0.000 2.908 233 T HA 0.065 4.414 4.350 -0.001 0.000 0.301 233 T C 0.026 174.809 174.700 0.138 0.000 1.019 233 T CA 0.240 62.409 62.100 0.116 0.000 1.152 233 T CB 0.045 68.995 68.868 0.136 0.000 0.966 233 T HN 0.361 nan 8.240 nan 0.000 0.540 234 R N 3.716 124.344 120.500 0.214 0.000 2.670 234 R HA 0.592 4.931 4.340 -0.001 0.000 0.289 234 R C -2.995 173.494 176.300 0.314 0.000 0.965 234 R CA -2.437 53.802 56.100 0.231 0.000 0.899 234 R CB 0.878 31.267 30.300 0.149 0.000 1.173 234 R HN 0.291 nan 8.270 nan 0.000 0.456 235 P HA 0.064 nan 4.420 nan 0.000 0.275 235 P C -0.470 176.764 177.300 -0.109 0.000 1.227 235 P CA -0.307 62.745 63.100 -0.080 0.000 0.781 235 P CB 1.558 33.248 31.700 -0.016 0.000 0.906 236 A N 2.038 124.720 122.820 -0.229 0.000 2.465 236 A HA 0.496 4.815 4.320 -0.001 0.000 0.255 236 A C 1.450 178.964 177.584 -0.116 0.000 1.274 236 A CA 0.431 52.393 52.037 -0.126 0.000 0.920 236 A CB -0.935 17.994 19.000 -0.118 0.000 1.033 236 A HN 0.689 nan 8.150 nan 0.000 0.516 237 G N 0.597 109.316 108.800 -0.136 0.000 2.175 237 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.244 237 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.244 237 G C 0.220 175.056 174.900 -0.107 0.000 0.982 237 G CA 0.712 45.752 45.100 -0.101 0.000 0.641 237 G HN 0.877 nan 8.290 nan 0.000 0.527 238 D N -1.193 119.124 120.400 -0.138 0.000 2.556 238 D HA 0.440 5.079 4.640 -0.001 0.000 0.237 238 D C 1.481 177.692 176.300 -0.149 0.000 1.296 238 D CA 0.590 54.520 54.000 -0.117 0.000 0.807 238 D CB -0.280 40.466 40.800 -0.090 0.000 1.084 238 D HN 1.559 nan 8.370 nan 0.000 0.510 239 G N 0.233 108.903 108.800 -0.217 0.000 2.159 239 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.227 239 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.227 239 G C 0.391 175.068 174.900 -0.371 0.000 0.986 239 G CA 0.345 45.289 45.100 -0.261 0.000 0.651 239 G HN 0.819 nan 8.290 nan 0.000 0.523 240 T N -1.768 112.535 114.554 -0.418 0.000 2.927 240 T HA 0.856 5.205 4.350 -0.001 0.000 0.286 240 T C -0.283 173.961 174.700 -0.759 0.000 1.040 240 T CA -0.926 60.957 62.100 -0.361 0.000 1.010 240 T CB 2.400 71.177 68.868 -0.152 0.000 1.177 240 T HN 0.443 nan 8.240 nan 0.000 0.546 241 F N 0.086 119.820 119.950 -0.361 0.000 2.640 241 F HA 0.700 5.226 4.527 -0.002 0.000 0.324 241 F C 0.035 175.235 175.800 -1.000 0.000 1.077 241 F CA -0.963 56.697 58.000 -0.567 0.000 0.965 241 F CB 2.255 40.977 39.000 -0.464 0.000 1.351 241 F HN 0.922 nan 8.300 nan 0.000 0.487 242 Q N 0.613 120.252 119.800 -0.270 0.000 2.511 242 Q HA 0.728 5.067 4.340 -0.001 0.000 0.289 242 Q C -1.895 174.345 176.000 0.400 0.000 1.021 242 Q CA -1.197 54.657 55.803 0.085 0.000 0.785 242 Q CB 3.540 32.418 28.738 0.234 0.000 1.472 242 Q HN 0.641 nan 8.270 nan 0.000 0.411 243 K N 0.771 121.488 120.400 0.527 0.000 2.587 243 K HA 0.470 4.789 4.320 -0.001 0.000 0.276 243 K C -2.052 174.703 176.600 0.259 0.000 0.956 243 K CA -0.591 55.881 56.287 0.308 0.000 0.857 243 K CB 1.805 34.476 32.500 0.285 0.000 1.431 243 K HN 0.835 nan 8.250 nan 0.000 0.420 244 W N 1.129 122.361 121.300 -0.114 0.000 3.033 244 W HA 0.830 5.489 4.660 -0.002 0.000 0.336 244 W C -1.956 174.459 176.519 -0.173 0.000 1.173 244 W CA -1.014 56.122 57.345 -0.348 0.000 1.185 244 W CB 1.483 30.302 29.460 -1.069 0.000 1.425 244 W HN 0.698 nan 8.180 nan 0.000 0.536 245 A N 2.352 125.418 122.820 0.409 0.000 2.455 245 A HA 0.772 5.091 4.320 -0.001 0.000 0.300 245 A C -0.884 177.120 177.584 0.699 0.000 1.040 245 A CA -0.465 51.837 52.037 0.440 0.000 0.697 245 A CB 1.669 20.825 19.000 0.260 0.000 1.265 245 A HN 0.967 nan 8.150 nan 0.000 0.407 246 S N 0.051 116.085 115.700 0.556 0.000 2.595 246 S HA 0.892 5.361 4.470 -0.001 0.000 0.281 246 S C -0.564 173.988 174.600 -0.081 0.000 1.117 246 S CA -0.209 58.136 58.200 0.241 0.000 0.873 246 S CB 1.344 64.617 63.200 0.123 0.000 1.108 246 S HN 2.043 nan 8.310 nan 0.000 0.477 247 V N -1.489 118.128 119.914 -0.496 0.000 3.007 247 V HA 0.836 4.955 4.120 -0.001 0.000 0.311 247 V C -0.856 174.977 176.094 -0.435 0.000 1.120 247 V CA -0.961 61.069 62.300 -0.449 0.000 0.980 247 V CB 1.500 32.952 31.823 -0.618 0.000 1.033 247 V HN 0.809 nan 8.190 nan 0.000 0.429 248 V N 3.841 123.576 119.914 -0.297 0.000 2.333 248 V HA 0.586 4.705 4.120 -0.001 0.000 0.274 248 V C 0.260 176.165 176.094 -0.315 0.000 1.028 248 V CA -0.126 62.015 62.300 -0.266 0.000 0.851 248 V CB 1.114 32.845 31.823 -0.153 0.000 1.000 248 V HN 1.044 nan 8.190 nan 0.000 0.456 249 V N 4.166 123.826 119.914 -0.423 0.000 2.769 249 V HA 0.768 4.888 4.120 -0.001 0.000 0.312 249 V C -2.736 173.212 176.094 -0.243 0.000 1.058 249 V CA -2.978 59.043 62.300 -0.465 0.000 0.952 249 V CB 2.021 33.233 31.823 -1.018 0.000 1.019 249 V HN 0.613 nan 8.190 nan 0.000 0.445 250 P HA 0.176 nan 4.420 nan 0.000 0.268 250 P C -0.404 176.859 177.300 -0.062 0.000 1.205 250 P CA -0.156 62.901 63.100 -0.071 0.000 0.771 250 P CB 0.333 32.014 31.700 -0.031 0.000 0.858 251 L N 3.464 124.659 121.223 -0.047 0.000 2.525 251 L HA 0.246 4.585 4.340 -0.001 0.000 0.278 251 L C 1.364 178.236 176.870 0.004 0.000 1.218 251 L CA 1.700 56.529 54.840 -0.019 0.000 0.878 251 L CB -1.136 40.916 42.059 -0.012 0.000 1.127 251 L HN 0.770 nan 8.230 nan 0.000 0.492 252 G N 3.091 111.920 108.800 0.048 0.000 2.143 252 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.248 252 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.248 252 G C 0.685 175.591 174.900 0.011 0.000 0.991 252 G CA 0.462 45.591 45.100 0.048 0.000 0.689 252 G HN 0.587 nan 8.290 nan 0.000 0.522 253 K N -0.561 119.853 120.400 0.023 0.000 2.564 253 K HA 0.261 4.580 4.320 -0.001 0.000 0.201 253 K C 1.492 178.236 176.600 0.240 0.000 1.086 253 K CA 0.357 56.621 56.287 -0.039 0.000 1.062 253 K CB 0.631 33.088 32.500 -0.072 0.000 0.849 253 K HN 0.390 nan 8.250 nan 0.000 0.529 254 E N 1.010 121.373 120.200 0.272 0.000 2.085 254 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 254 E C 1.547 178.464 176.600 0.529 0.000 0.994 254 E CA 1.044 57.679 56.400 0.391 0.000 0.801 254 E CB 0.094 30.103 29.700 0.515 0.000 0.743 254 E HN 0.103 nan 8.360 nan 0.000 0.453 255 Q N -0.464 119.601 119.800 0.442 0.000 2.508 255 Q HA -0.126 4.213 4.340 -0.001 0.000 0.214 255 Q C 0.684 176.923 176.000 0.399 0.000 0.979 255 Q CA 0.826 56.851 55.803 0.370 0.000 0.911 255 Q CB 0.049 28.930 28.738 0.239 0.000 0.969 255 Q HN 0.467 nan 8.270 nan 0.000 0.504 256 Y N -1.626 118.784 120.300 0.183 0.000 2.466 256 Y HA 0.055 4.604 4.550 -0.001 0.000 0.272 256 Y C -0.141 175.636 175.900 -0.206 0.000 1.169 256 Y CA -0.319 57.760 58.100 -0.035 0.000 1.285 256 Y CB 0.218 38.587 38.460 -0.152 0.000 1.078 256 Y HN -0.035 nan 8.280 nan 0.000 0.523 257 Y N -1.004 119.491 120.300 0.325 0.000 2.429 257 Y HA 0.582 5.132 4.550 -0.001 0.000 0.342 257 Y C 0.297 176.468 175.900 0.451 0.000 1.004 257 Y CA -1.313 57.008 58.100 0.369 0.000 1.075 257 Y CB 1.742 40.375 38.460 0.289 0.000 1.214 257 Y HN -0.327 nan 8.280 nan 0.000 0.455 258 T N 1.868 116.771 114.554 0.582 0.000 2.886 258 T HA 0.296 4.645 4.350 -0.001 0.000 0.292 258 T C -1.275 173.459 174.700 0.056 0.000 1.012 258 T CA -0.602 61.672 62.100 0.289 0.000 0.982 258 T CB 1.229 70.155 68.868 0.096 0.000 1.018 258 T HN 0.804 nan 8.240 nan 0.000 0.451 259 c N 4.777 123.108 118.600 -0.448 0.000 2.330 259 c HA 0.521 5.090 4.570 -0.001 0.000 0.344 259 c C -0.240 173.522 174.090 -0.545 0.000 1.273 259 c CA -0.443 55.364 56.329 -0.870 0.000 1.879 259 c CB -0.865 40.978 42.510 -1.112 0.000 2.376 259 c HN 0.888 nan 8.230 nan 0.000 0.534 260 H N 4.519 123.325 119.070 -0.439 0.000 2.511 260 H HA 0.429 4.984 4.556 -0.002 0.000 0.328 260 H C -0.774 174.199 175.328 -0.592 0.000 1.044 260 H CA -0.344 55.417 56.048 -0.478 0.000 1.212 260 H CB 1.754 31.261 29.762 -0.426 0.000 1.428 260 H HN 0.520 nan 8.280 nan 0.000 0.483 261 V N 5.603 125.212 119.914 -0.509 0.000 2.334 261 V HA 0.168 4.287 4.120 -0.001 0.000 0.281 261 V C -0.758 175.075 176.094 -0.435 0.000 1.016 261 V CA -0.747 61.317 62.300 -0.393 0.000 0.832 261 V CB 0.117 31.789 31.823 -0.252 0.000 0.999 261 V HN 0.572 nan 8.190 nan 0.000 0.439 262 Y N 3.911 124.186 120.300 -0.042 0.000 2.341 262 Y HA 0.776 5.325 4.550 -0.002 0.000 0.337 262 Y C 0.103 176.004 175.900 0.001 0.000 1.014 262 Y CA -0.489 57.599 58.100 -0.020 0.000 1.111 262 Y CB 1.480 39.921 38.460 -0.031 0.000 1.194 262 Y HN 0.799 nan 8.280 nan 0.000 0.462 263 H N -0.095 118.987 119.070 0.021 0.000 3.042 263 H HA 0.163 4.718 4.556 -0.001 0.000 0.346 263 H C 0.389 175.713 175.328 -0.006 0.000 1.294 263 H CA -0.684 55.338 56.048 -0.043 0.000 1.141 263 H CB 1.696 31.385 29.762 -0.121 0.000 1.872 263 H HN 0.676 nan 8.280 nan 0.000 0.541 264 Q N 1.708 121.076 119.800 -0.719 0.000 2.181 264 Q HA -0.049 4.290 4.340 -0.001 0.000 0.205 264 Q C 1.148 177.105 176.000 -0.072 0.000 0.980 264 Q CA 1.832 57.409 55.803 -0.377 0.000 0.862 264 Q CB -0.279 28.183 28.738 -0.461 0.000 0.905 264 Q HN 0.813 nan 8.270 nan 0.000 0.429 265 G N -0.115 108.815 108.800 0.216 0.000 3.181 265 G HA2 0.197 4.156 3.960 -0.001 0.000 0.219 265 G HA3 0.197 4.156 3.960 -0.001 0.000 0.219 265 G C 0.001 175.013 174.900 0.186 0.000 1.182 265 G CA -0.259 45.008 45.100 0.278 0.000 0.791 265 G HN 0.171 nan 8.290 nan 0.000 0.537 266 L N 0.718 122.028 121.223 0.144 0.000 2.384 266 L HA 0.280 4.619 4.340 -0.001 0.000 0.261 266 L C -1.618 175.286 176.870 0.056 0.000 1.024 266 L CA -1.737 53.153 54.840 0.084 0.000 0.899 266 L CB 2.249 44.349 42.059 0.069 0.000 1.243 266 L HN -0.085 nan 8.230 nan 0.000 0.449 267 P HA -0.167 nan 4.420 nan 0.000 0.215 267 P C -0.228 177.092 177.300 0.035 0.000 1.163 267 P CA 1.428 64.547 63.100 0.033 0.000 0.894 267 P CB 0.333 32.050 31.700 0.027 0.000 0.791 268 E N -1.105 119.112 120.200 0.028 0.000 2.187 268 E HA 0.337 4.686 4.350 -0.001 0.000 0.268 268 E C -2.478 174.129 176.600 0.011 0.000 0.896 268 E CA -2.595 53.822 56.400 0.028 0.000 0.766 268 E CB 1.038 30.748 29.700 0.016 0.000 1.142 268 E HN 0.014 nan 8.360 nan 0.000 0.408 269 P HA -0.032 nan 4.420 nan 0.000 0.267 269 P C -0.742 176.470 177.300 -0.146 0.000 1.200 269 P CA 0.222 63.269 63.100 -0.088 0.000 0.772 269 P CB 0.502 32.134 31.700 -0.113 0.000 0.855 270 L N 2.089 123.184 121.223 -0.213 0.000 2.350 270 L HA 0.434 4.773 4.340 -0.001 0.000 0.275 270 L C 0.609 177.286 176.870 -0.322 0.000 1.099 270 L CA -0.137 54.576 54.840 -0.211 0.000 0.808 270 L CB 0.811 42.761 42.059 -0.181 0.000 1.149 270 L HN 0.430 nan 8.230 nan 0.000 0.442 271 T N 1.080 115.456 114.554 -0.297 0.000 2.840 271 T HA 0.732 5.081 4.350 -0.001 0.000 0.287 271 T C -0.713 173.837 174.700 -0.250 0.000 0.991 271 T CA -0.753 61.097 62.100 -0.417 0.000 0.964 271 T CB 1.369 69.983 68.868 -0.423 0.000 0.954 271 T HN 0.194 nan 8.240 nan 0.000 0.438 272 L N 2.844 123.923 121.223 -0.239 0.000 2.354 272 L HA 0.823 5.163 4.340 -0.001 0.000 0.269 272 L C 0.239 177.126 176.870 0.028 0.000 1.005 272 L CA -1.015 53.772 54.840 -0.088 0.000 0.819 272 L CB 2.160 44.184 42.059 -0.058 0.000 1.311 272 L HN 0.862 nan 8.230 nan 0.000 0.423 273 R N 0.010 120.584 120.500 0.124 0.000 2.836 273 R HA 0.617 4.956 4.340 -0.001 0.000 0.269 273 R C -1.577 174.904 176.300 0.302 0.000 1.010 273 R CA -0.881 55.366 56.100 0.245 0.000 0.930 273 R CB 1.466 31.860 30.300 0.156 0.000 1.218 273 R HN 0.567 nan 8.270 nan 0.000 0.473 274 W N 0.000 121.398 121.300 0.163 0.000 2.388 274 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.406 57.345 0.102 0.000 1.226 274 W CB 0.000 29.511 29.460 0.084 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535