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 1lek_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVSLRT LLGYYNQSAG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG XDYIALNEDL 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 0.000 174.744 174.900 -0.260 0.000 0.946 1 G CA 0.000 45.020 45.100 -0.134 0.000 0.502 2 P HA 0.362 nan 4.420 nan 0.000 0.274 2 P C -1.132 175.878 177.300 -0.483 0.000 1.237 2 P CA 0.130 63.094 63.100 -0.226 0.000 0.793 2 P CB 1.082 32.717 31.700 -0.109 0.000 0.977 3 H N -0.754 118.333 119.070 0.027 0.000 2.928 3 H HA 0.476 5.032 4.556 -0.001 0.000 0.371 3 H C -0.184 175.185 175.328 0.068 0.000 1.186 3 H CA -0.480 55.594 56.048 0.043 0.000 1.134 3 H CB 2.316 32.096 29.762 0.031 0.000 1.824 3 H HN 0.522 nan 8.280 nan 0.000 0.554 4 S N 1.249 117.085 115.700 0.225 0.000 2.569 4 S HA 0.535 5.004 4.470 -0.001 0.000 0.280 4 S C -1.352 173.375 174.600 0.211 0.000 1.111 4 S CA -0.899 57.421 58.200 0.201 0.000 0.887 4 S CB 2.317 65.647 63.200 0.217 0.000 1.095 4 S HN 0.356 nan 8.310 nan 0.000 0.476 5 L N 1.774 123.119 121.223 0.203 0.000 2.349 5 L HA 0.726 5.065 4.340 -0.001 0.000 0.278 5 L C -0.771 176.235 176.870 0.227 0.000 0.996 5 L CA -0.298 54.673 54.840 0.218 0.000 0.825 5 L CB 1.165 43.387 42.059 0.271 0.000 1.243 5 L HN 0.902 nan 8.230 nan 0.000 0.412 6 R N 4.345 124.974 120.500 0.215 0.000 2.673 6 R HA 0.552 4.891 4.340 -0.001 0.000 0.281 6 R C -1.788 174.588 176.300 0.126 0.000 0.991 6 R CA -0.683 55.559 56.100 0.237 0.000 0.896 6 R CB 2.173 32.663 30.300 0.317 0.000 1.201 6 R HN 0.494 nan 8.270 nan 0.000 0.457 7 Y N 1.626 122.092 120.300 0.277 0.000 2.350 7 Y HA 0.426 4.975 4.550 -0.001 0.000 0.338 7 Y C -0.683 175.264 175.900 0.078 0.000 0.961 7 Y CA -0.693 57.575 58.100 0.281 0.000 1.100 7 Y CB 1.375 39.973 38.460 0.230 0.000 1.179 7 Y HN 0.402 nan 8.280 nan 0.000 0.454 8 F N 2.990 123.123 119.950 0.304 0.000 2.388 8 F HA 0.582 5.109 4.527 -0.001 0.000 0.358 8 F C -0.382 175.454 175.800 0.059 0.000 1.122 8 F CA -1.067 57.034 58.000 0.168 0.000 1.056 8 F CB 1.111 40.208 39.000 0.162 0.000 1.155 8 F HN 0.068 nan 8.300 nan 0.000 0.461 9 V N 2.810 122.766 119.914 0.069 0.000 2.495 9 V HA 0.622 4.741 4.120 -0.001 0.000 0.298 9 V C -0.299 175.667 176.094 -0.213 0.000 1.031 9 V CA -0.541 61.657 62.300 -0.170 0.000 0.871 9 V CB 2.070 33.705 31.823 -0.313 0.000 0.988 9 V HN 0.771 nan 8.190 nan 0.000 0.432 10 T N 3.565 117.945 114.554 -0.290 0.000 2.881 10 T HA 0.766 5.115 4.350 -0.001 0.000 0.290 10 T C -0.469 174.136 174.700 -0.158 0.000 1.000 10 T CA -0.430 61.573 62.100 -0.162 0.000 0.978 10 T CB 1.764 70.591 68.868 -0.068 0.000 0.997 10 T HN 0.940 nan 8.240 nan 0.000 0.443 11 A N 2.606 125.431 122.820 0.008 0.000 2.353 11 A HA 0.784 5.103 4.320 -0.001 0.000 0.299 11 A C -0.919 176.761 177.584 0.160 0.000 1.089 11 A CA -0.664 51.477 52.037 0.173 0.000 0.736 11 A CB 1.039 20.237 19.000 0.330 0.000 1.195 11 A HN 0.682 nan 8.150 nan 0.000 0.447 12 V N 2.705 122.701 119.914 0.136 0.000 2.483 12 V HA 0.510 4.629 4.120 -0.001 0.000 0.297 12 V C 0.508 176.668 176.094 0.109 0.000 1.027 12 V CA -0.470 61.894 62.300 0.106 0.000 0.855 12 V CB 1.530 33.386 31.823 0.054 0.000 0.995 12 V HN 1.074 nan 8.190 nan 0.000 0.424 13 S N 4.694 120.466 115.700 0.121 0.000 2.603 13 S HA 0.675 5.144 4.470 -0.001 0.000 0.268 13 S C 0.072 174.709 174.600 0.061 0.000 1.317 13 S CA -0.783 57.482 58.200 0.108 0.000 1.012 13 S CB 0.818 64.107 63.200 0.147 0.000 0.926 13 S HN 0.931 nan 8.310 nan 0.000 0.539 14 R N -0.578 119.953 120.500 0.052 0.000 2.928 14 R HA 0.358 4.697 4.340 -0.001 0.000 0.248 14 R C -3.452 172.865 176.300 0.028 0.000 1.796 14 R CA -1.560 54.556 56.100 0.027 0.000 1.477 14 R CB -0.192 30.121 30.300 0.022 0.000 1.484 14 R HN 0.334 nan 8.270 nan 0.000 0.623 15 P HA -0.037 nan 4.420 nan 0.000 0.261 15 P C 0.986 178.297 177.300 0.019 0.000 1.173 15 P CA 2.041 65.159 63.100 0.029 0.000 0.760 15 P CB 0.734 32.453 31.700 0.031 0.000 0.783 16 G N 2.386 111.198 108.800 0.020 0.000 2.205 16 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.261 16 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.261 16 G C 0.496 175.404 174.900 0.012 0.000 0.980 16 G CA 0.200 45.309 45.100 0.014 0.000 0.632 16 G HN 0.516 nan 8.290 nan 0.000 0.533 17 L N 0.301 121.533 121.223 0.015 0.000 2.959 17 L HA 0.554 4.894 4.340 -0.001 0.000 0.259 17 L C 1.431 178.312 176.870 0.018 0.000 1.185 17 L CA 0.295 55.143 54.840 0.013 0.000 0.998 17 L CB 0.166 42.231 42.059 0.011 0.000 1.337 17 L HN 1.113 nan 8.230 nan 0.000 0.555 18 G N 0.636 109.450 108.800 0.022 0.000 2.500 18 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.209 18 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.209 18 G C -0.587 174.335 174.900 0.037 0.000 1.283 18 G CA -0.781 44.335 45.100 0.027 0.000 0.960 18 G HN 0.173 nan 8.290 nan 0.000 0.528 19 E N 1.399 121.624 120.200 0.042 0.000 2.408 19 E HA 0.377 4.726 4.350 -0.001 0.000 0.259 19 E C -2.039 174.603 176.600 0.071 0.000 1.110 19 E CA -0.931 55.502 56.400 0.056 0.000 0.929 19 E CB 0.355 30.090 29.700 0.058 0.000 0.971 19 E HN 0.302 nan 8.360 nan 0.000 0.438 20 P HA -0.022 nan 4.420 nan 0.000 0.269 20 P C -0.826 176.553 177.300 0.132 0.000 1.215 20 P CA 0.169 63.338 63.100 0.114 0.000 0.780 20 P CB 0.483 32.271 31.700 0.146 0.000 0.898 21 R N 2.309 122.880 120.500 0.117 0.000 2.357 21 R HA 0.320 4.660 4.340 -0.001 0.000 0.296 21 R C -1.293 175.116 176.300 0.182 0.000 1.052 21 R CA -0.386 55.782 56.100 0.114 0.000 0.988 21 R CB 0.163 30.493 30.300 0.051 0.000 1.025 21 R HN 0.455 nan 8.270 nan 0.000 0.469 22 Y N 5.050 125.394 120.300 0.073 0.000 2.376 22 Y HA 0.443 4.993 4.550 -0.001 0.000 0.340 22 Y C -1.103 174.869 175.900 0.120 0.000 0.965 22 Y CA -0.774 57.386 58.100 0.099 0.000 1.078 22 Y CB 1.496 40.059 38.460 0.172 0.000 1.193 22 Y HN 0.546 nan 8.280 nan 0.000 0.452 23 M N 4.928 124.179 119.600 -0.581 0.000 2.501 23 M HA 0.430 4.909 4.480 -0.001 0.000 0.293 23 M C -1.511 174.500 176.300 -0.482 0.000 1.192 23 M CA -0.623 54.448 55.300 -0.381 0.000 0.886 23 M CB 2.863 35.343 32.600 -0.199 0.000 1.710 23 M HN 0.614 nan 8.290 nan 0.000 0.457 24 E N 1.811 121.897 120.200 -0.191 0.000 2.263 24 E HA 0.605 4.955 4.350 -0.001 0.000 0.268 24 E C -1.660 174.932 176.600 -0.013 0.000 0.884 24 E CA -0.662 55.704 56.400 -0.057 0.000 0.766 24 E CB 3.177 32.932 29.700 0.092 0.000 1.196 24 E HN 0.341 nan 8.360 nan 0.000 0.416 25 V N 1.766 121.742 119.914 0.104 0.000 2.577 25 V HA 0.619 4.739 4.120 -0.001 0.000 0.303 25 V C 0.206 176.394 176.094 0.158 0.000 1.042 25 V CA -0.813 61.504 62.300 0.028 0.000 0.872 25 V CB 1.929 33.776 31.823 0.041 0.000 0.998 25 V HN 0.744 nan 8.190 nan 0.000 0.423 26 G N 2.790 111.508 108.800 -0.137 0.000 2.400 26 G HA2 0.702 4.662 3.960 -0.001 0.000 0.333 26 G HA3 0.702 4.662 3.960 -0.001 0.000 0.333 26 G C -1.792 173.066 174.900 -0.071 0.000 1.143 26 G CA -0.377 44.609 45.100 -0.190 0.000 0.914 26 G HN 0.464 nan 8.290 nan 0.000 0.480 27 Y N 0.030 120.553 120.300 0.372 0.000 2.477 27 Y HA 0.478 5.028 4.550 -0.001 0.000 0.347 27 Y C -0.193 175.884 175.900 0.295 0.000 0.981 27 Y CA -0.849 57.516 58.100 0.443 0.000 1.033 27 Y CB 2.875 41.540 38.460 0.341 0.000 1.245 27 Y HN 0.344 nan 8.280 nan 0.000 0.455 28 V N 4.318 124.426 119.914 0.324 0.000 2.313 28 V HA 0.311 4.431 4.120 -0.001 0.000 0.278 28 V C -0.358 175.916 176.094 0.300 0.000 1.017 28 V CA -0.607 61.773 62.300 0.134 0.000 0.823 28 V CB 0.435 32.221 31.823 -0.061 0.000 1.010 28 V HN 0.970 nan 8.190 nan 0.000 0.443 29 D N 3.276 123.849 120.400 0.288 0.000 3.639 29 D HA -0.217 4.422 4.640 -0.001 0.000 0.162 29 D C 0.576 177.051 176.300 0.291 0.000 1.054 29 D CA 1.576 55.734 54.000 0.262 0.000 1.085 29 D CB -0.328 40.642 40.800 0.282 0.000 0.547 29 D HN 0.659 nan 8.370 nan 0.000 0.595 30 D N 0.529 121.092 120.400 0.272 0.000 2.336 30 D HA 0.103 4.743 4.640 -0.001 0.000 0.228 30 D C -0.151 176.536 176.300 0.645 0.000 1.120 30 D CA 0.518 54.705 54.000 0.312 0.000 0.839 30 D CB 0.059 40.861 40.800 0.002 0.000 0.932 30 D HN 0.050 nan 8.370 nan 0.000 0.509 31 T N 0.996 115.940 114.554 0.650 0.000 2.756 31 T HA 0.133 4.482 4.350 -0.001 0.000 0.290 31 T C 0.129 175.117 174.700 0.481 0.000 0.985 31 T CA -0.602 61.854 62.100 0.593 0.000 0.955 31 T CB 2.267 71.453 68.868 0.530 0.000 0.930 31 T HN 0.018 nan 8.240 nan 0.000 0.451 32 E N 2.656 122.988 120.200 0.220 0.000 2.384 32 E HA 0.147 4.497 4.350 -0.001 0.000 0.266 32 E C -0.111 176.472 176.600 -0.029 0.000 1.012 32 E CA -0.139 56.067 56.400 -0.323 0.000 0.901 32 E CB 0.317 29.766 29.700 -0.419 0.000 0.967 32 E HN 0.693 nan 8.360 nan 0.000 0.435 33 F N 3.435 123.196 119.950 -0.315 0.000 2.876 33 F HA 0.236 4.763 4.527 -0.001 0.000 0.344 33 F C -0.728 174.922 175.800 -0.249 0.000 1.029 33 F CA -0.229 57.571 58.000 -0.333 0.000 1.154 33 F CB 0.168 38.932 39.000 -0.392 0.000 1.040 33 F HN 0.150 nan 8.300 nan 0.000 0.576 34 V N -0.316 119.048 119.914 -0.916 0.000 3.114 34 V HA 0.783 4.902 4.120 -0.001 0.000 0.308 34 V C -0.945 174.834 176.094 -0.524 0.000 1.168 34 V CA -1.122 60.804 62.300 -0.623 0.000 1.015 34 V CB 1.945 33.430 31.823 -0.563 0.000 1.050 34 V HN 0.526 nan 8.190 nan 0.000 0.433 35 R N 1.717 121.901 120.500 -0.527 0.000 2.629 35 R HA 0.675 5.015 4.340 -0.001 0.000 0.266 35 R C -2.710 173.297 176.300 -0.488 0.000 1.051 35 R CA -0.528 55.292 56.100 -0.468 0.000 0.895 35 R CB 2.419 32.531 30.300 -0.314 0.000 1.246 35 R HN 0.911 nan 8.270 nan 0.000 0.459 36 F N 2.957 122.614 119.950 -0.489 0.000 2.561 36 F HA 0.444 4.971 4.527 -0.001 0.000 0.313 36 F C -1.554 174.154 175.800 -0.154 0.000 1.126 36 F CA -0.555 57.285 58.000 -0.267 0.000 0.918 36 F CB 1.976 40.917 39.000 -0.098 0.000 1.199 36 F HN 0.488 nan 8.300 nan 0.000 0.444 37 D N 2.882 122.796 120.400 -0.810 0.000 2.575 37 D HA 0.165 4.804 4.640 -0.001 0.000 0.250 37 D C 0.491 176.409 176.300 -0.636 0.000 1.279 37 D CA -0.007 53.688 54.000 -0.509 0.000 0.925 37 D CB 2.023 42.636 40.800 -0.311 0.000 1.261 37 D HN 0.530 nan 8.370 nan 0.000 0.567 38 S N 2.359 117.857 115.700 -0.337 0.000 2.469 38 S HA -0.147 4.322 4.470 -0.001 0.000 0.238 38 S C 0.969 175.510 174.600 -0.098 0.000 0.998 38 S CA 0.707 58.833 58.200 -0.123 0.000 0.957 38 S CB 0.092 63.413 63.200 0.201 0.000 0.764 38 S HN 0.335 nan 8.310 nan 0.000 0.514 39 D N 1.946 122.277 120.400 -0.115 0.000 2.349 39 D HA 0.432 5.072 4.640 -0.001 0.000 0.224 39 D C 0.732 176.971 176.300 -0.100 0.000 1.029 39 D CA 0.373 54.326 54.000 -0.079 0.000 0.879 39 D CB 0.156 40.918 40.800 -0.063 0.000 0.906 39 D HN 0.621 nan 8.370 nan 0.000 0.528 40 A N 0.327 123.055 122.820 -0.153 0.000 2.332 40 A HA 0.243 4.562 4.320 -0.001 0.000 0.258 40 A C 1.238 178.767 177.584 -0.093 0.000 1.087 40 A CA -0.368 51.586 52.037 -0.138 0.000 0.802 40 A CB 0.621 19.506 19.000 -0.192 0.000 1.042 40 A HN -0.091 nan 8.150 nan 0.000 0.489 41 E N 0.701 120.858 120.200 -0.071 0.000 2.012 41 E HA -0.164 4.185 4.350 -0.001 0.000 0.197 41 E C 0.718 177.298 176.600 -0.034 0.000 1.007 41 E CA 2.053 58.426 56.400 -0.045 0.000 0.816 41 E CB -0.131 29.545 29.700 -0.040 0.000 0.762 41 E HN 0.706 nan 8.360 nan 0.000 0.451 42 N N 0.655 119.331 118.700 -0.039 0.000 2.976 42 N HA 0.200 4.939 4.740 -0.001 0.000 0.255 42 N C -2.810 172.686 175.510 -0.024 0.000 1.312 42 N CA -2.119 50.922 53.050 -0.015 0.000 0.897 42 N CB 0.543 39.026 38.487 -0.007 0.000 1.184 42 N HN -0.209 nan 8.380 nan 0.000 0.497 43 P HA 0.003 nan 4.420 nan 0.000 0.256 43 P C -0.734 176.628 177.300 0.103 0.000 1.173 43 P CA 0.671 63.697 63.100 -0.124 0.000 0.768 43 P CB 0.324 31.955 31.700 -0.115 0.000 0.758 44 R N 2.278 122.820 120.500 0.070 0.000 2.707 44 R HA 0.321 4.660 4.340 -0.001 0.000 0.272 44 R C -1.022 175.506 176.300 0.381 0.000 1.011 44 R CA -0.957 55.329 56.100 0.309 0.000 0.893 44 R CB 1.264 31.663 30.300 0.165 0.000 1.233 44 R HN 0.292 nan 8.270 nan 0.000 0.464 45 Y N 2.536 123.088 120.300 0.420 0.000 2.526 45 Y HA 0.012 4.561 4.550 -0.001 0.000 0.330 45 Y C 0.347 176.396 175.900 0.249 0.000 1.156 45 Y CA 0.741 59.085 58.100 0.406 0.000 1.419 45 Y CB 0.620 39.321 38.460 0.402 0.000 1.250 45 Y HN 0.459 nan 8.280 nan 0.000 0.540 46 E N 6.305 126.519 120.200 0.022 0.000 2.343 46 E HA 0.508 4.858 4.350 -0.001 0.000 0.270 46 E C -3.112 173.300 176.600 -0.313 0.000 0.895 46 E CA -2.752 53.468 56.400 -0.301 0.000 0.767 46 E CB 2.309 31.835 29.700 -0.289 0.000 1.248 46 E HN 0.207 nan 8.360 nan 0.000 0.440 47 P HA 0.091 nan 4.420 nan 0.000 0.271 47 P C -0.324 176.826 177.300 -0.251 0.000 1.218 47 P CA -0.371 62.575 63.100 -0.258 0.000 0.780 47 P CB 0.986 32.499 31.700 -0.310 0.000 0.901 48 R N 0.573 120.929 120.500 -0.241 0.000 2.521 48 R HA 0.419 4.759 4.340 -0.001 0.000 0.289 48 R C 0.299 176.466 176.300 -0.222 0.000 0.936 48 R CA -0.143 55.819 56.100 -0.230 0.000 1.089 48 R CB 0.638 30.787 30.300 -0.251 0.000 1.348 48 R HN 0.545 nan 8.270 nan 0.000 0.536 49 A N 0.636 123.262 122.820 -0.324 0.000 2.386 49 A HA 0.536 4.855 4.320 -0.001 0.000 0.311 49 A C 0.757 178.061 177.584 -0.467 0.000 1.068 49 A CA -0.585 51.192 52.037 -0.433 0.000 0.743 49 A CB 2.120 20.664 19.000 -0.760 0.000 1.258 49 A HN -0.015 nan 8.150 nan 0.000 0.429 50 R N 1.562 121.911 120.500 -0.252 0.000 2.103 50 R HA -0.151 4.189 4.340 -0.001 0.000 0.242 50 R C 1.714 177.991 176.300 -0.038 0.000 1.142 50 R CA 2.977 59.018 56.100 -0.099 0.000 0.960 50 R CB -0.308 30.006 30.300 0.023 0.000 0.858 50 R HN 0.939 nan 8.270 nan 0.000 0.439 51 W N -1.423 119.916 121.300 0.065 0.000 2.538 51 W HA -0.066 4.593 4.660 -0.001 0.000 0.254 51 W C 0.658 177.249 176.519 0.119 0.000 1.249 51 W CA 0.107 57.498 57.345 0.077 0.000 1.253 51 W CB -0.689 28.807 29.460 0.061 0.000 1.130 51 W HN 0.034 nan 8.180 nan 0.000 0.618 52 M N 2.229 121.732 119.600 -0.161 0.000 2.686 52 M HA -0.095 4.384 4.480 -0.001 0.000 0.246 52 M C 1.963 178.393 176.300 0.218 0.000 1.096 52 M CA 1.065 56.380 55.300 0.025 0.000 1.076 52 M CB -1.128 31.442 32.600 -0.050 0.000 1.504 52 M HN 0.320 nan 8.290 nan 0.000 0.524 53 E N -0.434 119.860 120.200 0.156 0.000 2.347 53 E HA -0.191 4.158 4.350 -0.001 0.000 0.196 53 E C 1.293 178.011 176.600 0.197 0.000 1.008 53 E CA 0.708 57.208 56.400 0.167 0.000 0.852 53 E CB -0.296 29.461 29.700 0.096 0.000 0.783 53 E HN 0.570 nan 8.360 nan 0.000 0.505 54 Q N 0.510 120.432 119.800 0.204 0.000 2.436 54 Q HA 0.001 4.340 4.340 -0.001 0.000 0.209 54 Q C 0.089 176.187 176.000 0.163 0.000 0.965 54 Q CA 0.459 56.370 55.803 0.180 0.000 0.910 54 Q CB 0.257 29.113 28.738 0.197 0.000 0.980 54 Q HN 0.248 nan 8.270 nan 0.000 0.491 55 E N 0.595 120.887 120.200 0.153 0.000 2.331 55 E HA 0.219 4.569 4.350 -0.001 0.000 0.272 55 E C 0.116 176.820 176.600 0.173 0.000 1.036 55 E CA -0.059 56.371 56.400 0.052 0.000 0.864 55 E CB 1.041 30.503 29.700 -0.397 0.000 1.035 55 E HN 0.187 nan 8.360 nan 0.000 0.408 56 G N 2.479 111.377 108.800 0.163 0.000 2.651 56 G HA2 0.133 4.092 3.960 -0.001 0.000 0.260 56 G HA3 0.133 4.092 3.960 -0.001 0.000 0.260 56 G C -1.373 173.692 174.900 0.274 0.000 1.216 56 G CA -0.856 44.365 45.100 0.203 0.000 0.913 56 G HN 0.319 nan 8.290 nan 0.000 0.535 57 P HA -0.132 nan 4.420 nan 0.000 0.219 57 P C 1.355 178.815 177.300 0.266 0.000 1.146 57 P CA 1.340 64.645 63.100 0.341 0.000 0.808 57 P CB 0.172 32.005 31.700 0.222 0.000 0.779 58 E N -0.303 120.002 120.200 0.174 0.000 2.150 58 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 58 E C 2.169 178.801 176.600 0.053 0.000 0.985 58 E CA 0.934 57.401 56.400 0.110 0.000 0.814 58 E CB -1.574 28.183 29.700 0.094 0.000 0.752 58 E HN 0.318 nan 8.360 nan 0.000 0.466 59 Y N 0.907 121.138 120.300 -0.115 0.000 2.097 59 Y HA -0.246 4.304 4.550 -0.001 0.000 0.282 59 Y C 1.989 177.642 175.900 -0.412 0.000 1.152 59 Y CA 2.155 60.054 58.100 -0.336 0.000 1.136 59 Y CB -0.584 37.542 38.460 -0.557 0.000 0.975 59 Y HN -0.027 nan 8.280 nan 0.000 0.498 60 W N 0.323 121.759 121.300 0.228 0.000 2.363 60 W HA -0.141 4.519 4.660 -0.001 0.000 0.296 60 W C 2.455 178.981 176.519 0.012 0.000 1.212 60 W CA 1.160 58.588 57.345 0.139 0.000 1.260 60 W CB -0.434 29.142 29.460 0.192 0.000 1.131 60 W HN 0.118 nan 8.180 nan 0.000 0.530 61 E N 0.934 121.236 120.200 0.171 0.000 2.047 61 E HA -0.183 4.167 4.350 -0.001 0.000 0.191 61 E C 2.195 178.768 176.600 -0.043 0.000 0.987 61 E CA 1.350 57.800 56.400 0.083 0.000 0.799 61 E CB -0.385 29.361 29.700 0.077 0.000 0.752 61 E HN 0.018 nan 8.360 nan 0.000 0.449 62 R N 0.257 120.676 120.500 -0.134 0.000 2.082 62 R HA -0.156 4.183 4.340 -0.001 0.000 0.234 62 R C 1.954 178.042 176.300 -0.354 0.000 1.136 62 R CA 1.761 57.724 56.100 -0.230 0.000 0.935 62 R CB -0.234 29.898 30.300 -0.280 0.000 0.842 62 R HN 0.185 nan 8.270 nan 0.000 0.430 63 E N -0.281 119.589 120.200 -0.549 0.000 2.110 63 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 63 E C 1.971 178.226 176.600 -0.576 0.000 0.988 63 E CA 1.462 57.393 56.400 -0.782 0.000 0.804 63 E CB -0.381 28.611 29.700 -1.181 0.000 0.745 63 E HN 0.382 nan 8.360 nan 0.000 0.458 64 T N 1.654 116.091 114.554 -0.195 0.000 2.708 64 T HA -0.174 4.176 4.350 -0.001 0.000 0.266 64 T C 1.961 176.590 174.700 -0.119 0.000 1.037 64 T CA 1.394 63.499 62.100 0.008 0.000 1.146 64 T CB -0.148 68.823 68.868 0.173 0.000 0.865 64 T HN 0.226 nan 8.240 nan 0.000 0.435 65 Q N 0.440 120.166 119.800 -0.124 0.000 2.084 65 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 65 Q C 2.397 178.283 176.000 -0.189 0.000 0.978 65 Q CA 1.327 57.056 55.803 -0.123 0.000 0.844 65 Q CB -0.137 28.542 28.738 -0.098 0.000 0.898 65 Q HN 0.429 nan 8.270 nan 0.000 0.426 66 K N 0.399 120.641 120.400 -0.263 0.000 2.026 66 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 66 K C 2.046 178.471 176.600 -0.293 0.000 1.048 66 K CA 1.185 57.303 56.287 -0.282 0.000 0.929 66 K CB -0.160 32.121 32.500 -0.364 0.000 0.713 66 K HN 0.174 nan 8.250 nan 0.000 0.439 67 A N 1.542 124.127 122.820 -0.391 0.000 1.883 67 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 67 A C 1.924 179.210 177.584 -0.497 0.000 1.186 67 A CA 1.841 53.590 52.037 -0.481 0.000 0.624 67 A CB -0.421 18.037 19.000 -0.902 0.000 0.822 67 A HN 0.340 nan 8.150 nan 0.000 0.444 68 K N -0.915 119.247 120.400 -0.397 0.000 2.147 68 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 68 K C 2.059 178.554 176.600 -0.176 0.000 1.049 68 K CA 1.038 57.204 56.287 -0.202 0.000 0.936 68 K CB -0.375 32.084 32.500 -0.069 0.000 0.722 68 K HN 0.492 nan 8.250 nan 0.000 0.446 69 G N 1.261 109.955 108.800 -0.176 0.000 2.403 69 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.216 69 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.216 69 G C 1.312 176.118 174.900 -0.157 0.000 1.154 69 G CA 0.448 45.462 45.100 -0.143 0.000 0.784 69 G HN 0.182 nan 8.290 nan 0.000 0.538 70 N N 0.622 119.217 118.700 -0.176 0.000 2.142 70 N HA -0.078 4.661 4.740 -0.001 0.000 0.186 70 N C 2.024 177.342 175.510 -0.319 0.000 1.023 70 N CA 1.199 54.192 53.050 -0.094 0.000 0.852 70 N CB -0.371 38.162 38.487 0.077 0.000 0.998 70 N HN 0.623 nan 8.380 nan 0.000 0.424 71 E N 0.766 120.511 120.200 -0.758 0.000 2.070 71 E HA -0.240 4.109 4.350 -0.001 0.000 0.197 71 E C 1.463 177.861 176.600 -0.337 0.000 1.004 71 E CA 1.202 56.996 56.400 -1.010 0.000 0.805 71 E CB 0.138 29.553 29.700 -0.474 0.000 0.744 71 E HN 0.175 nan 8.360 nan 0.000 0.451 72 Q N 0.332 120.016 119.800 -0.193 0.000 2.084 72 Q HA -0.132 4.208 4.340 -0.001 0.000 0.202 72 Q C 2.307 178.257 176.000 -0.084 0.000 0.978 72 Q CA 1.505 57.251 55.803 -0.096 0.000 0.844 72 Q CB -0.775 27.917 28.738 -0.078 0.000 0.898 72 Q HN 0.246 nan 8.270 nan 0.000 0.426 73 S N -0.272 115.361 115.700 -0.112 0.000 2.370 73 S HA -0.120 4.349 4.470 -0.001 0.000 0.226 73 S C 1.744 176.229 174.600 -0.191 0.000 1.033 73 S CA 0.972 59.077 58.200 -0.158 0.000 1.011 73 S CB -0.211 62.862 63.200 -0.212 0.000 0.852 73 S HN 0.318 nan 8.310 nan 0.000 0.457 74 F N 1.441 121.347 119.950 -0.074 0.000 2.325 74 F HA 0.233 4.759 4.527 -0.001 0.000 0.299 74 F C 2.558 178.373 175.800 0.025 0.000 1.090 74 F CA 0.897 58.912 58.000 0.026 0.000 1.392 74 F CB -0.276 38.791 39.000 0.112 0.000 1.053 74 F HN 0.151 nan 8.300 nan 0.000 0.521 75 R N 0.232 120.806 120.500 0.124 0.000 2.092 75 R HA -0.114 4.225 4.340 -0.001 0.000 0.231 75 R C 1.972 178.293 176.300 0.035 0.000 1.119 75 R CA 1.319 57.471 56.100 0.087 0.000 0.970 75 R CB -0.350 29.977 30.300 0.045 0.000 0.864 75 R HN 0.169 nan 8.270 nan 0.000 0.440 76 V N 0.089 119.995 119.914 -0.012 0.000 2.453 76 V HA -0.158 3.961 4.120 -0.001 0.000 0.247 76 V C 2.173 178.219 176.094 -0.080 0.000 1.048 76 V CA 1.762 64.031 62.300 -0.051 0.000 1.049 76 V CB -0.058 31.724 31.823 -0.069 0.000 0.672 76 V HN 0.331 nan 8.190 nan 0.000 0.457 77 S N 0.172 115.828 115.700 -0.074 0.000 2.368 77 S HA -0.133 4.336 4.470 -0.001 0.000 0.225 77 S C 1.926 176.471 174.600 -0.091 0.000 1.030 77 S CA 1.511 59.650 58.200 -0.101 0.000 0.999 77 S CB -0.347 62.807 63.200 -0.077 0.000 0.844 77 S HN 0.454 nan 8.310 nan 0.000 0.459 78 L N 0.916 122.153 121.223 0.024 0.000 2.012 78 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 78 L C 2.747 179.604 176.870 -0.022 0.000 1.073 78 L CA 1.485 56.363 54.840 0.063 0.000 0.748 78 L CB -0.426 41.725 42.059 0.154 0.000 0.891 78 L HN 0.258 nan 8.230 nan 0.000 0.431 79 R N -0.468 120.007 120.500 -0.041 0.000 2.075 79 R HA -0.146 4.193 4.340 -0.001 0.000 0.232 79 R C 2.216 178.414 176.300 -0.171 0.000 1.126 79 R CA 1.931 57.989 56.100 -0.071 0.000 0.963 79 R CB -0.226 30.041 30.300 -0.054 0.000 0.858 79 R HN 0.271 nan 8.270 nan 0.000 0.435 80 T N 1.541 115.940 114.554 -0.259 0.000 2.746 80 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 80 T C 1.769 176.051 174.700 -0.696 0.000 1.039 80 T CA 1.267 63.075 62.100 -0.486 0.000 1.142 80 T CB -0.117 68.430 68.868 -0.535 0.000 0.866 80 T HN 0.188 nan 8.240 nan 0.000 0.444 81 L N 0.468 121.383 121.223 -0.515 0.000 2.191 81 L HA -0.023 4.316 4.340 -0.001 0.000 0.212 81 L C 2.368 179.134 176.870 -0.173 0.000 1.103 81 L CA 0.872 55.454 54.840 -0.430 0.000 0.769 81 L CB -0.612 41.038 42.059 -0.681 0.000 0.908 81 L HN 0.269 nan 8.230 nan 0.000 0.438 82 L N -0.679 120.451 121.223 -0.155 0.000 2.131 82 L HA -0.127 4.213 4.340 -0.001 0.000 0.210 82 L C 2.598 179.447 176.870 -0.036 0.000 1.092 82 L CA 1.254 56.062 54.840 -0.054 0.000 0.759 82 L CB -1.000 41.034 42.059 -0.041 0.000 0.903 82 L HN 0.321 nan 8.230 nan 0.000 0.435 83 G N -1.104 107.614 108.800 -0.136 0.000 2.394 83 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.214 83 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.214 83 G C 1.281 176.170 174.900 -0.018 0.000 1.176 83 G CA 0.250 45.290 45.100 -0.101 0.000 0.786 83 G HN 0.160 nan 8.290 nan 0.000 0.533 84 Y N 0.169 120.375 120.300 -0.157 0.000 2.128 84 Y HA -0.076 4.474 4.550 -0.001 0.000 0.284 84 Y C 2.385 178.105 175.900 -0.301 0.000 1.154 84 Y CA 0.397 58.327 58.100 -0.285 0.000 1.149 84 Y CB -0.994 37.188 38.460 -0.463 0.000 0.976 84 Y HN 0.288 nan 8.280 nan 0.000 0.505 85 Y N -0.252 120.117 120.300 0.115 0.000 2.490 85 Y HA 0.070 4.619 4.550 -0.001 0.000 0.281 85 Y C 0.993 176.929 175.900 0.061 0.000 1.174 85 Y CA 0.139 58.292 58.100 0.088 0.000 1.295 85 Y CB -0.538 37.990 38.460 0.114 0.000 1.062 85 Y HN 0.161 nan 8.280 nan 0.000 0.522 86 N N 1.394 120.182 118.700 0.147 0.000 2.727 86 N HA -0.233 4.506 4.740 -0.001 0.000 0.251 86 N C -1.016 174.560 175.510 0.109 0.000 1.040 86 N CA 0.554 53.663 53.050 0.098 0.000 0.712 86 N CB -1.026 37.510 38.487 0.083 0.000 0.912 86 N HN 0.503 nan 8.380 nan 0.000 0.545 87 Q N -0.382 119.483 119.800 0.109 0.000 2.248 87 Q HA 0.496 4.835 4.340 -0.001 0.000 0.263 87 Q C -0.012 176.045 176.000 0.096 0.000 1.007 87 Q CA -0.799 55.071 55.803 0.111 0.000 0.877 87 Q CB 1.521 30.319 28.738 0.100 0.000 1.315 87 Q HN 0.356 nan 8.270 nan 0.000 0.454 88 S N -0.036 115.734 115.700 0.116 0.000 2.576 88 S HA 0.280 4.749 4.470 -0.001 0.000 0.276 88 S C 0.551 175.224 174.600 0.122 0.000 1.339 88 S CA 0.070 58.329 58.200 0.098 0.000 1.039 88 S CB 0.846 64.097 63.200 0.084 0.000 0.902 88 S HN 0.700 nan 8.310 nan 0.000 0.516 89 A N 3.416 126.288 122.820 0.086 0.000 2.238 89 A HA 0.298 4.617 4.320 -0.001 0.000 0.208 89 A C 1.702 179.337 177.584 0.085 0.000 1.177 89 A CA 0.662 52.752 52.037 0.089 0.000 0.804 89 A CB -0.786 18.247 19.000 0.056 0.000 0.823 89 A HN 1.007 nan 8.150 nan 0.000 0.482 90 G N -0.574 108.271 108.800 0.076 0.000 2.838 90 G HA2 0.378 4.338 3.960 -0.001 0.000 0.210 90 G HA3 0.378 4.338 3.960 -0.001 0.000 0.210 90 G C 0.720 175.639 174.900 0.033 0.000 1.153 90 G CA 0.599 45.728 45.100 0.048 0.000 0.778 90 G HN 0.671 nan 8.290 nan 0.000 0.539 91 G N -0.245 108.585 108.800 0.049 0.000 2.437 91 G HA2 0.431 4.390 3.960 -0.001 0.000 0.319 91 G HA3 0.431 4.390 3.960 -0.001 0.000 0.319 91 G C -0.449 174.355 174.900 -0.160 0.000 1.158 91 G CA -0.176 44.883 45.100 -0.069 0.000 0.899 91 G HN 0.136 nan 8.290 nan 0.000 0.502 92 S N -0.016 115.522 115.700 -0.271 0.000 2.537 92 S HA 0.507 4.976 4.470 -0.001 0.000 0.275 92 S C -0.470 173.831 174.600 -0.499 0.000 1.272 92 S CA -0.626 57.439 58.200 -0.225 0.000 1.050 92 S CB 0.170 63.291 63.200 -0.130 0.000 0.961 92 S HN 0.564 nan 8.310 nan 0.000 0.496 93 H N 1.517 120.587 119.070 -0.000 0.000 2.928 93 H HA 0.466 5.021 4.556 -0.001 0.000 0.371 93 H C -0.826 174.499 175.328 -0.005 0.000 1.186 93 H CA -0.568 55.447 56.048 -0.055 0.000 1.134 93 H CB 1.946 31.721 29.762 0.023 0.000 1.824 93 H HN 0.522 nan 8.280 nan 0.000 0.554 94 T N 2.356 116.943 114.554 0.056 0.000 2.886 94 T HA 0.504 4.853 4.350 -0.001 0.000 0.292 94 T C 0.214 175.025 174.700 0.184 0.000 1.012 94 T CA -0.581 61.577 62.100 0.096 0.000 0.982 94 T CB 1.261 70.145 68.868 0.027 0.000 1.018 94 T HN 0.287 nan 8.240 nan 0.000 0.451 95 I N 2.677 123.397 120.570 0.250 0.000 2.433 95 I HA 0.443 4.613 4.170 -0.001 0.000 0.292 95 I C -0.232 176.004 176.117 0.198 0.000 1.001 95 I CA -0.759 60.733 61.300 0.321 0.000 1.119 95 I CB 2.048 40.316 38.000 0.445 0.000 1.289 95 I HN 0.439 nan 8.210 nan 0.000 0.438 96 Q N 4.440 124.354 119.800 0.191 0.000 2.394 96 Q HA 0.777 5.116 4.340 -0.001 0.000 0.273 96 Q C -1.578 174.452 176.000 0.050 0.000 1.089 96 Q CA -0.792 55.070 55.803 0.098 0.000 0.812 96 Q CB 3.635 32.443 28.738 0.117 0.000 1.353 96 Q HN 0.376 nan 8.270 nan 0.000 0.438 97 V N 2.534 122.421 119.914 -0.045 0.000 2.777 97 V HA 0.475 4.595 4.120 -0.001 0.000 0.306 97 V C -1.314 174.729 176.094 -0.085 0.000 1.112 97 V CA -0.704 61.514 62.300 -0.136 0.000 0.917 97 V CB 1.830 33.461 31.823 -0.320 0.000 1.018 97 V HN 0.584 nan 8.190 nan 0.000 0.426 98 I N 2.849 123.378 120.570 -0.067 0.000 2.404 98 I HA 0.772 4.942 4.170 -0.001 0.000 0.293 98 I C 0.109 176.275 176.117 0.081 0.000 0.992 98 I CA -0.176 61.026 61.300 -0.163 0.000 1.149 98 I CB 1.939 39.797 38.000 -0.236 0.000 1.315 98 I HN 0.549 nan 8.210 nan 0.000 0.446 99 S N 3.281 119.076 115.700 0.157 0.000 2.547 99 S HA 0.956 5.425 4.470 -0.001 0.000 0.281 99 S C -0.554 174.243 174.600 0.328 0.000 1.118 99 S CA -0.138 58.230 58.200 0.280 0.000 0.947 99 S CB 1.396 64.737 63.200 0.236 0.000 1.053 99 S HN 1.150 nan 8.310 nan 0.000 0.482 100 G N 1.219 110.093 108.800 0.123 0.000 2.322 100 G HA2 0.519 4.478 3.960 -0.001 0.000 0.295 100 G HA3 0.519 4.478 3.960 -0.001 0.000 0.295 100 G C -0.970 173.584 174.900 -0.577 0.000 1.369 100 G CA 0.057 45.131 45.100 -0.044 0.000 0.821 100 G HN 1.636 nan 8.290 nan 0.000 0.536 101 c N -1.389 117.033 118.600 -0.296 0.000 3.090 101 c HA 0.956 5.525 4.570 -0.001 0.000 0.305 101 c C -0.730 173.318 174.090 -0.069 0.000 1.292 101 c CA -1.071 55.092 56.329 -0.276 0.000 1.482 101 c CB 1.345 43.766 42.510 -0.149 0.000 1.897 101 c HN 0.952 nan 8.230 nan 0.000 0.469 102 E N 0.598 120.788 120.200 -0.017 0.000 2.272 102 E HA 0.647 4.997 4.350 -0.001 0.000 0.269 102 E C -0.767 175.860 176.600 0.045 0.000 0.877 102 E CA -0.661 55.781 56.400 0.070 0.000 0.755 102 E CB 2.480 32.258 29.700 0.129 0.000 1.192 102 E HN 0.879 nan 8.360 nan 0.000 0.422 103 V N -0.633 119.318 119.914 0.062 0.000 2.919 103 V HA 0.881 5.000 4.120 -0.001 0.000 0.316 103 V C 0.478 176.601 176.094 0.049 0.000 1.077 103 V CA -0.649 61.679 62.300 0.046 0.000 0.977 103 V CB 1.528 33.377 31.823 0.044 0.000 1.039 103 V HN 0.696 nan 8.190 nan 0.000 0.441 104 G N 0.404 109.222 108.800 0.030 0.000 2.588 104 G HA2 0.337 4.297 3.960 -0.001 0.000 0.278 104 G HA3 0.337 4.297 3.960 -0.001 0.000 0.278 104 G C 0.918 175.845 174.900 0.044 0.000 1.307 104 G CA 0.211 45.322 45.100 0.019 0.000 1.016 104 G HN 1.228 nan 8.290 nan 0.000 0.503 105 S N -0.516 115.201 115.700 0.029 0.000 2.419 105 S HA -0.163 4.306 4.470 -0.001 0.000 0.235 105 S C 1.743 176.370 174.600 0.045 0.000 1.019 105 S CA 2.016 60.247 58.200 0.052 0.000 0.982 105 S CB -0.365 62.849 63.200 0.023 0.000 0.789 105 S HN 0.656 nan 8.310 nan 0.000 0.490 106 D N -0.597 119.817 120.400 0.023 0.000 2.340 106 D HA 0.223 4.862 4.640 -0.001 0.000 0.220 106 D C 1.254 177.555 176.300 0.002 0.000 1.039 106 D CA 0.769 54.774 54.000 0.008 0.000 0.866 106 D CB -0.809 39.991 40.800 -0.001 0.000 0.913 106 D HN 0.451 nan 8.370 nan 0.000 0.523 107 G N 0.307 109.116 108.800 0.015 0.000 2.136 107 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.242 107 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.242 107 G C 0.181 175.076 174.900 -0.009 0.000 0.989 107 G CA -0.041 45.059 45.100 0.001 0.000 0.682 107 G HN 0.529 nan 8.290 nan 0.000 0.522 108 R N -0.482 120.016 120.500 -0.003 0.000 2.407 108 R HA 0.643 4.983 4.340 -0.001 0.000 0.303 108 R C 0.613 176.909 176.300 -0.006 0.000 0.981 108 R CA -0.947 55.147 56.100 -0.010 0.000 0.905 108 R CB 0.682 30.976 30.300 -0.010 0.000 1.099 108 R HN 0.300 nan 8.270 nan 0.000 0.459 109 L N 4.589 125.803 121.223 -0.015 0.000 2.640 109 L HA -0.069 4.270 4.340 -0.001 0.000 0.280 109 L C -0.132 176.736 176.870 -0.004 0.000 1.229 109 L CA 1.080 55.911 54.840 -0.015 0.000 0.919 109 L CB 0.308 42.350 42.059 -0.028 0.000 1.168 109 L HN 0.813 nan 8.230 nan 0.000 0.496 110 L N 4.701 125.928 121.223 0.007 0.000 2.445 110 L HA 0.312 4.652 4.340 -0.001 0.000 0.207 110 L C 0.517 177.404 176.870 0.029 0.000 1.053 110 L CA 0.026 54.877 54.840 0.018 0.000 0.841 110 L CB -0.051 42.024 42.059 0.028 0.000 1.074 110 L HN 0.801 nan 8.230 nan 0.000 0.479 111 R N -0.824 119.695 120.500 0.033 0.000 2.687 111 R HA 0.583 4.922 4.340 -0.001 0.000 0.265 111 R C -1.165 175.119 176.300 -0.026 0.000 1.048 111 R CA -0.659 55.471 56.100 0.051 0.000 0.884 111 R CB 1.022 31.403 30.300 0.136 0.000 1.258 111 R HN -0.096 nan 8.270 nan 0.000 0.469 112 G N 1.012 109.783 108.800 -0.048 0.000 2.569 112 G HA2 0.795 4.755 3.960 -0.001 0.000 0.300 112 G HA3 0.795 4.755 3.960 -0.001 0.000 0.300 112 G C -1.708 173.130 174.900 -0.104 0.000 1.269 112 G CA -0.853 44.110 45.100 -0.228 0.000 0.959 112 G HN 0.688 nan 8.290 nan 0.000 0.478 113 Y N -2.335 118.023 120.300 0.097 0.000 2.662 113 Y HA 0.754 5.303 4.550 -0.001 0.000 0.334 113 Y C -0.989 175.003 175.900 0.153 0.000 1.185 113 Y CA -1.543 56.620 58.100 0.103 0.000 1.074 113 Y CB 1.475 39.987 38.460 0.085 0.000 1.330 113 Y HN 0.686 nan 8.280 nan 0.000 0.458 114 Q N 1.773 121.827 119.800 0.423 0.000 2.476 114 Q HA 0.409 4.748 4.340 -0.001 0.000 0.236 114 Q C -2.201 174.087 176.000 0.480 0.000 0.844 114 Q CA -0.401 55.649 55.803 0.412 0.000 0.972 114 Q CB 1.736 30.715 28.738 0.403 0.000 1.498 114 Q HN 0.876 nan 8.270 nan 0.000 0.454 115 Q N 2.303 122.336 119.800 0.388 0.000 2.375 115 Q HA 0.515 4.854 4.340 -0.001 0.000 0.271 115 Q C -1.491 174.764 176.000 0.426 0.000 1.074 115 Q CA -0.745 55.320 55.803 0.436 0.000 0.808 115 Q CB 2.237 31.140 28.738 0.276 0.000 1.327 115 Q HN 0.473 nan 8.270 nan 0.000 0.441 116 Y N 0.106 120.613 120.300 0.346 0.000 2.487 116 Y HA 0.776 5.325 4.550 -0.001 0.000 0.337 116 Y C -0.230 175.872 175.900 0.335 0.000 1.076 116 Y CA -0.889 57.427 58.100 0.360 0.000 1.115 116 Y CB 2.136 40.866 38.460 0.450 0.000 1.235 116 Y HN 0.694 nan 8.280 nan 0.000 0.468 117 A N 1.706 124.800 122.820 0.455 0.000 2.486 117 A HA 0.643 4.962 4.320 -0.001 0.000 0.300 117 A C -2.478 175.324 177.584 0.363 0.000 1.048 117 A CA -0.647 51.609 52.037 0.366 0.000 0.696 117 A CB 1.110 20.254 19.000 0.239 0.000 1.278 117 A HN 0.605 nan 8.150 nan 0.000 0.405 118 Y N 1.675 122.075 120.300 0.166 0.000 2.331 118 Y HA 0.443 4.992 4.550 -0.001 0.000 0.334 118 Y C -0.232 175.700 175.900 0.054 0.000 0.960 118 Y CA -1.029 57.110 58.100 0.065 0.000 1.130 118 Y CB 1.020 39.466 38.460 -0.024 0.000 1.164 118 Y HN 0.876 nan 8.280 nan 0.000 0.458 119 D N 4.195 124.409 120.400 -0.310 0.000 2.708 119 D HA -0.141 4.498 4.640 -0.001 0.000 0.236 119 D C 0.629 176.871 176.300 -0.098 0.000 1.146 119 D CA 2.009 55.843 54.000 -0.276 0.000 0.662 119 D CB -1.058 39.472 40.800 -0.448 0.000 1.059 119 D HN 1.269 nan 8.370 nan 0.000 0.428 123 Y N 2.267 122.686 120.300 0.198 0.000 2.808 123 Y HA 0.562 5.111 4.550 -0.001 0.000 0.244 123 Y C -0.358 175.592 175.900 0.084 0.000 1.033 123 Y CA 0.277 58.479 58.100 0.169 0.000 1.415 123 Y CB 0.791 39.388 38.460 0.229 0.000 1.420 123 Y HN 0.503 nan 8.280 nan 0.000 0.484 124 I N 0.703 121.375 120.570 0.170 0.000 2.827 124 I HA 0.669 4.839 4.170 -0.001 0.000 0.298 124 I C -1.825 174.506 176.117 0.356 0.000 1.235 124 I CA -0.972 60.363 61.300 0.058 0.000 1.021 124 I CB 2.103 39.960 38.000 -0.238 0.000 1.259 124 I HN 0.205 nan 8.210 nan 0.000 0.427 125 A N 5.940 128.995 122.820 0.391 0.000 2.549 125 A HA 0.676 4.995 4.320 -0.001 0.000 0.297 125 A C -1.836 176.032 177.584 0.474 0.000 1.061 125 A CA -0.518 51.794 52.037 0.459 0.000 0.690 125 A CB 1.666 20.841 19.000 0.291 0.000 1.287 125 A HN 0.636 nan 8.150 nan 0.000 0.402 126 L N 1.889 123.342 121.223 0.382 0.000 2.380 126 L HA 0.314 4.653 4.340 -0.001 0.000 0.273 126 L C 0.146 177.030 176.870 0.023 0.000 1.138 126 L CA -0.046 54.791 54.840 -0.004 0.000 0.832 126 L CB 0.317 42.268 42.059 -0.180 0.000 1.124 126 L HN 0.722 nan 8.230 nan 0.000 0.454 127 N N 2.983 121.649 118.700 -0.056 0.000 2.424 127 N HA 0.046 4.785 4.740 -0.001 0.000 0.257 127 N C 0.777 176.280 175.510 -0.011 0.000 1.250 127 N CA -0.230 52.816 53.050 -0.008 0.000 0.946 127 N CB 0.689 39.165 38.487 -0.019 0.000 1.175 127 N HN 0.659 nan 8.380 nan 0.000 0.477 128 E N 0.312 120.523 120.200 0.018 0.000 2.114 128 E HA -0.259 4.091 4.350 -0.001 0.000 0.199 128 E C 0.621 177.221 176.600 -0.001 0.000 1.008 128 E CA 1.679 58.095 56.400 0.026 0.000 0.810 128 E CB -0.051 29.666 29.700 0.029 0.000 0.739 128 E HN 0.609 nan 8.360 nan 0.000 0.456 129 D N 0.285 120.673 120.400 -0.019 0.000 2.384 129 D HA -0.172 4.467 4.640 -0.001 0.000 0.222 129 D C 0.978 177.245 176.300 -0.055 0.000 0.976 129 D CA 0.484 54.466 54.000 -0.030 0.000 0.915 129 D CB -0.410 40.373 40.800 -0.029 0.000 0.896 129 D HN 0.286 nan 8.370 nan 0.000 0.523 130 L N -2.046 119.126 121.223 -0.084 0.000 4.232 130 L HA -0.302 4.037 4.340 -0.001 0.000 0.415 130 L C 1.110 177.878 176.870 -0.169 0.000 1.168 130 L CA 0.928 55.690 54.840 -0.131 0.000 0.966 130 L CB -1.867 40.145 42.059 -0.079 0.000 2.052 130 L HN 0.173 nan 8.230 nan 0.000 0.887 131 K N -0.592 119.711 120.400 -0.162 0.000 2.399 131 K HA 0.179 4.498 4.320 -0.001 0.000 0.196 131 K C 0.876 177.369 176.600 -0.179 0.000 1.103 131 K CA 1.117 57.322 56.287 -0.138 0.000 0.986 131 K CB 0.994 33.454 32.500 -0.066 0.000 0.952 131 K HN 0.551 nan 8.250 nan 0.000 0.541 132 T N -2.278 112.139 114.554 -0.228 0.000 2.864 132 T HA 0.510 4.859 4.350 -0.001 0.000 0.299 132 T C -1.397 173.134 174.700 -0.281 0.000 1.166 132 T CA -0.985 61.001 62.100 -0.192 0.000 1.007 132 T CB 1.111 69.971 68.868 -0.013 0.000 1.219 132 T HN 0.064 nan 8.240 nan 0.000 0.506 133 W N 0.157 121.503 121.300 0.076 0.000 2.578 133 W HA 0.683 5.343 4.660 -0.001 0.000 0.353 133 W C 0.240 176.767 176.519 0.014 0.000 1.088 133 W CA -0.731 56.659 57.345 0.075 0.000 1.235 133 W CB 1.597 31.116 29.460 0.099 0.000 1.362 133 W HN 0.785 nan 8.180 nan 0.000 0.592 134 T N 1.026 115.735 114.554 0.258 0.000 2.841 134 T HA 0.704 5.053 4.350 -0.001 0.000 0.285 134 T C -0.885 173.842 174.700 0.044 0.000 0.991 134 T CA -0.503 61.662 62.100 0.109 0.000 0.966 134 T CB 0.292 69.210 68.868 0.083 0.000 0.962 134 T HN 0.571 nan 8.240 nan 0.000 0.438 135 A N 3.260 126.040 122.820 -0.066 0.000 2.305 135 A HA 0.770 5.089 4.320 -0.001 0.000 0.322 135 A C 1.326 178.822 177.584 -0.147 0.000 1.187 135 A CA -0.153 51.766 52.037 -0.196 0.000 0.825 135 A CB 0.697 19.495 19.000 -0.336 0.000 1.164 135 A HN 1.127 nan 8.150 nan 0.000 0.498 136 A N 1.871 124.602 122.820 -0.149 0.000 2.067 136 A HA 0.319 4.638 4.320 -0.001 0.000 0.217 136 A C 0.627 178.177 177.584 -0.056 0.000 1.156 136 A CA 1.713 53.717 52.037 -0.055 0.000 0.683 136 A CB -0.388 18.625 19.000 0.022 0.000 0.808 136 A HN 0.967 nan 8.150 nan 0.000 0.455 137 D N -4.438 115.884 120.400 -0.130 0.000 2.759 137 D HA 0.329 4.968 4.640 -0.001 0.000 0.321 137 D C 0.446 176.627 176.300 -0.199 0.000 1.267 137 D CA -0.674 53.271 54.000 -0.093 0.000 0.933 137 D CB -0.107 40.715 40.800 0.036 0.000 1.431 137 D HN -0.109 nan 8.370 nan 0.000 0.504 138 M N -0.086 119.414 119.600 -0.167 0.000 2.374 138 M HA 0.008 4.488 4.480 -0.001 0.000 0.264 138 M C 1.823 177.896 176.300 -0.378 0.000 1.067 138 M CA 1.621 56.781 55.300 -0.234 0.000 1.103 138 M CB -0.325 32.179 32.600 -0.160 0.000 1.402 138 M HN 0.608 nan 8.290 nan 0.000 0.444 139 A N 0.450 123.012 122.820 -0.431 0.000 1.873 139 A HA 0.003 4.322 4.320 -0.001 0.000 0.215 139 A C 2.352 179.512 177.584 -0.707 0.000 1.186 139 A CA 1.707 53.357 52.037 -0.646 0.000 0.616 139 A CB -0.885 17.643 19.000 -0.787 0.000 0.823 139 A HN 0.461 nan 8.150 nan 0.000 0.442 140 A N -0.664 121.690 122.820 -0.776 0.000 2.019 140 A HA -0.026 4.293 4.320 -0.001 0.000 0.219 140 A C 2.064 179.172 177.584 -0.794 0.000 1.164 140 A CA 1.664 53.009 52.037 -1.154 0.000 0.644 140 A CB -0.539 17.678 19.000 -1.305 0.000 0.805 140 A HN 0.649 nan 8.150 nan 0.000 0.449 141 L N -0.067 120.785 121.223 -0.619 0.000 2.131 141 L HA -0.077 4.262 4.340 -0.001 0.000 0.210 141 L C 2.115 178.572 176.870 -0.688 0.000 1.092 141 L CA 1.541 56.022 54.840 -0.599 0.000 0.759 141 L CB -0.423 41.369 42.059 -0.445 0.000 0.903 141 L HN 0.444 nan 8.230 nan 0.000 0.435 142 I N -1.208 118.987 120.570 -0.626 0.000 2.252 142 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 142 I C 2.172 177.956 176.117 -0.554 0.000 1.102 142 I CA 1.610 62.586 61.300 -0.541 0.000 1.385 142 I CB -0.719 36.820 38.000 -0.768 0.000 1.064 142 I HN 0.232 nan 8.210 nan 0.000 0.414 143 T N 0.546 114.661 114.554 -0.732 0.000 2.746 143 T HA -0.238 4.112 4.350 -0.001 0.000 0.267 143 T C 1.926 176.010 174.700 -1.027 0.000 1.039 143 T CA 1.479 63.027 62.100 -0.920 0.000 1.142 143 T CB -0.201 68.029 68.868 -1.064 0.000 0.866 143 T HN 0.300 nan 8.240 nan 0.000 0.444 144 K N 0.054 119.960 120.400 -0.824 0.000 2.032 144 K HA -0.205 4.114 4.320 -0.001 0.000 0.209 144 K C 2.226 178.666 176.600 -0.267 0.000 1.048 144 K CA 1.450 57.395 56.287 -0.570 0.000 0.927 144 K CB -0.128 32.099 32.500 -0.454 0.000 0.712 144 K HN 0.385 nan 8.250 nan 0.000 0.441 145 H N 0.731 119.666 119.070 -0.225 0.000 2.357 145 H HA -0.044 4.511 4.556 -0.001 0.000 0.301 145 H C 1.968 177.252 175.328 -0.074 0.000 1.082 145 H CA 1.293 57.272 56.048 -0.115 0.000 1.342 145 H CB 0.020 29.705 29.762 -0.128 0.000 1.389 145 H HN 0.247 nan 8.280 nan 0.000 0.511 146 K N -0.220 120.170 120.400 -0.016 0.000 2.002 146 K HA -0.164 4.155 4.320 -0.001 0.000 0.209 146 K C 2.206 178.912 176.600 0.176 0.000 1.048 146 K CA 1.274 57.581 56.287 0.033 0.000 0.930 146 K CB -0.134 32.345 32.500 -0.035 0.000 0.714 146 K HN 0.233 nan 8.250 nan 0.000 0.438 147 W N 2.024 123.253 121.300 -0.119 0.000 2.342 147 W HA -0.121 4.538 4.660 -0.001 0.000 0.297 147 W C 1.844 178.395 176.519 0.053 0.000 1.213 147 W CA 0.757 58.041 57.345 -0.102 0.000 1.251 147 W CB -0.820 28.421 29.460 -0.366 0.000 1.136 147 W HN 0.262 nan 8.180 nan 0.000 0.526 148 E N -0.134 120.251 120.200 0.309 0.000 2.031 148 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 148 E C 1.948 178.657 176.600 0.181 0.000 0.994 148 E CA 1.495 58.058 56.400 0.271 0.000 0.800 148 E CB -0.454 29.391 29.700 0.241 0.000 0.752 148 E HN 0.250 nan 8.360 nan 0.000 0.447 149 Q N -0.088 119.796 119.800 0.141 0.000 2.291 149 Q HA -0.050 4.290 4.340 -0.001 0.000 0.205 149 Q C 1.630 177.684 176.000 0.089 0.000 0.970 149 Q CA 1.256 57.114 55.803 0.092 0.000 0.876 149 Q CB 0.110 28.884 28.738 0.061 0.000 0.935 149 Q HN 0.235 nan 8.270 nan 0.000 0.455 150 A N -0.759 122.132 122.820 0.117 0.000 2.238 150 A HA 0.388 4.707 4.320 -0.001 0.000 0.210 150 A C 1.416 179.048 177.584 0.080 0.000 1.179 150 A CA 0.544 52.634 52.037 0.089 0.000 0.827 150 A CB -0.253 18.805 19.000 0.096 0.000 0.856 150 A HN 0.365 nan 8.150 nan 0.000 0.488 151 G N -0.058 108.810 108.800 0.113 0.000 2.176 151 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.252 151 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.252 151 G C 0.562 175.525 174.900 0.105 0.000 1.024 151 G CA 0.589 45.751 45.100 0.103 0.000 0.755 151 G HN 0.461 nan 8.290 nan 0.000 0.507 152 E N -0.157 120.125 120.200 0.137 0.000 2.110 152 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 152 E C 2.837 179.563 176.600 0.209 0.000 0.988 152 E CA 1.361 57.816 56.400 0.093 0.000 0.804 152 E CB -0.481 29.163 29.700 -0.094 0.000 0.745 152 E HN 0.878 nan 8.360 nan 0.000 0.458 153 A N 1.556 124.562 122.820 0.310 0.000 1.908 153 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 153 A C 2.040 179.634 177.584 0.017 0.000 1.181 153 A CA 1.817 53.907 52.037 0.087 0.000 0.627 153 A CB -0.422 18.572 19.000 -0.011 0.000 0.818 153 A HN 0.118 nan 8.150 nan 0.000 0.445 154 E N -0.601 119.627 120.200 0.047 0.000 2.077 154 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 154 E C 2.159 178.779 176.600 0.033 0.000 0.989 154 E CA 1.389 57.806 56.400 0.028 0.000 0.800 154 E CB -0.264 29.457 29.700 0.034 0.000 0.746 154 E HN 0.649 nan 8.360 nan 0.000 0.452 155 R N 0.179 120.703 120.500 0.041 0.000 2.075 155 R HA -0.102 4.237 4.340 -0.001 0.000 0.232 155 R C 2.135 178.472 176.300 0.061 0.000 1.126 155 R CA 0.935 57.058 56.100 0.037 0.000 0.963 155 R CB -0.247 30.058 30.300 0.010 0.000 0.858 155 R HN 0.207 nan 8.270 nan 0.000 0.435 156 L N 1.217 122.476 121.223 0.061 0.000 2.056 156 L HA -0.089 4.251 4.340 -0.001 0.000 0.207 156 L C 2.409 179.346 176.870 0.111 0.000 1.078 156 L CA 1.735 56.632 54.840 0.094 0.000 0.749 156 L CB -0.614 41.499 42.059 0.089 0.000 0.901 156 L HN 0.115 nan 8.230 nan 0.000 0.433 157 R N -0.511 120.010 120.500 0.035 0.000 2.091 157 R HA -0.161 4.178 4.340 -0.001 0.000 0.238 157 R C 2.125 178.447 176.300 0.036 0.000 1.136 157 R CA 1.416 57.523 56.100 0.012 0.000 0.959 157 R CB -0.361 29.926 30.300 -0.023 0.000 0.856 157 R HN 0.502 nan 8.270 nan 0.000 0.437 158 A N -0.004 122.848 122.820 0.054 0.000 1.933 158 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 158 A C 1.969 179.601 177.584 0.080 0.000 1.175 158 A CA 1.333 53.401 52.037 0.053 0.000 0.628 158 A CB -0.772 18.261 19.000 0.055 0.000 0.814 158 A HN 0.650 nan 8.150 nan 0.000 0.444 159 Y N 0.492 120.800 120.300 0.012 0.000 2.163 159 Y HA -0.106 4.443 4.550 -0.001 0.000 0.288 159 Y C 1.883 177.805 175.900 0.037 0.000 1.136 159 Y CA 1.771 59.889 58.100 0.030 0.000 1.147 159 Y CB -0.329 38.145 38.460 0.024 0.000 0.987 159 Y HN 0.192 nan 8.280 nan 0.000 0.509 160 L N 0.144 121.336 121.223 -0.052 0.000 2.046 160 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 160 L C 2.205 178.980 176.870 -0.159 0.000 1.077 160 L CA 1.906 56.654 54.840 -0.155 0.000 0.747 160 L CB -0.508 41.541 42.059 -0.016 0.000 0.896 160 L HN 0.305 nan 8.230 nan 0.000 0.432 161 E N -0.574 119.572 120.200 -0.091 0.000 2.299 161 E HA -0.017 4.333 4.350 -0.001 0.000 0.193 161 E C 1.826 178.379 176.600 -0.078 0.000 0.998 161 E CA 0.632 56.988 56.400 -0.072 0.000 0.851 161 E CB 0.110 29.785 29.700 -0.042 0.000 0.795 161 E HN 0.534 nan 8.360 nan 0.000 0.492 162 G N 0.755 109.503 108.800 -0.086 0.000 2.534 162 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.224 162 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.224 162 G C 1.431 176.282 174.900 -0.082 0.000 1.822 162 G CA 0.495 45.556 45.100 -0.066 0.000 0.805 162 G HN 0.038 nan 8.290 nan 0.000 0.649 163 T N 0.610 115.133 114.554 -0.052 0.000 2.620 163 T HA -0.311 4.039 4.350 -0.001 0.000 0.267 163 T C 2.289 176.991 174.700 0.004 0.000 1.044 163 T CA 1.746 63.880 62.100 0.057 0.000 1.161 163 T CB -0.861 68.088 68.868 0.135 0.000 0.862 163 T HN 0.358 nan 8.240 nan 0.000 0.438 164 c N 0.941 119.292 118.600 -0.414 0.000 2.432 164 c HA -0.049 4.520 4.570 -0.001 0.000 0.277 164 c C 2.840 176.896 174.090 -0.058 0.000 1.249 164 c CA 0.724 56.869 56.329 -0.306 0.000 1.725 164 c CB -1.269 40.905 42.510 -0.560 0.000 2.028 164 c HN 0.428 nan 8.230 nan 0.000 0.477 165 V N 0.599 120.452 119.914 -0.100 0.000 2.307 165 V HA -0.191 3.929 4.120 -0.001 0.000 0.245 165 V C 2.384 178.436 176.094 -0.071 0.000 1.045 165 V CA 2.395 64.658 62.300 -0.062 0.000 1.024 165 V CB -0.801 30.979 31.823 -0.072 0.000 0.651 165 V HN 0.593 nan 8.190 nan 0.000 0.449 166 E N -1.183 118.956 120.200 -0.101 0.000 2.077 166 E HA -0.249 4.101 4.350 -0.001 0.000 0.193 166 E C 2.027 178.439 176.600 -0.313 0.000 0.989 166 E CA 1.755 58.031 56.400 -0.206 0.000 0.800 166 E CB -0.204 29.347 29.700 -0.247 0.000 0.746 166 E HN 0.717 nan 8.360 nan 0.000 0.452 167 W N 0.448 121.620 121.300 -0.213 0.000 2.436 167 W HA -0.058 4.602 4.660 -0.001 0.000 0.284 167 W C 2.099 178.243 176.519 -0.626 0.000 1.225 167 W CA 0.078 57.154 57.345 -0.448 0.000 1.271 167 W CB -0.271 29.003 29.460 -0.309 0.000 1.114 167 W HN 0.124 nan 8.180 nan 0.000 0.559 168 L N 1.155 122.369 121.223 -0.014 0.000 2.046 168 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 168 L C 2.247 179.087 176.870 -0.051 0.000 1.077 168 L CA 1.900 56.786 54.840 0.077 0.000 0.747 168 L CB -0.808 41.317 42.059 0.111 0.000 0.896 168 L HN -0.075 nan 8.230 nan 0.000 0.432 169 R N -0.823 119.609 120.500 -0.114 0.000 2.081 169 R HA -0.173 4.167 4.340 -0.001 0.000 0.235 169 R C 2.487 178.683 176.300 -0.174 0.000 1.131 169 R CA 1.699 57.717 56.100 -0.137 0.000 0.960 169 R CB -0.447 29.768 30.300 -0.142 0.000 0.856 169 R HN 0.398 nan 8.270 nan 0.000 0.436 170 R N -0.031 120.317 120.500 -0.253 0.000 2.075 170 R HA -0.159 4.181 4.340 -0.001 0.000 0.232 170 R C 1.747 177.995 176.300 -0.086 0.000 1.126 170 R CA 1.471 57.428 56.100 -0.239 0.000 0.963 170 R CB -0.176 29.876 30.300 -0.415 0.000 0.858 170 R HN 0.187 nan 8.270 nan 0.000 0.435 171 Y N 1.005 121.309 120.300 0.006 0.000 2.145 171 Y HA -0.169 4.380 4.550 -0.001 0.000 0.286 171 Y C 2.193 177.826 175.900 -0.446 0.000 1.145 171 Y CA 0.983 59.032 58.100 -0.084 0.000 1.148 171 Y CB -0.700 37.740 38.460 -0.033 0.000 0.981 171 Y HN 0.038 nan 8.280 nan 0.000 0.507 172 L N -0.061 121.040 121.223 -0.204 0.000 2.131 172 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 172 L C 2.519 179.209 176.870 -0.300 0.000 1.092 172 L CA 1.608 56.242 54.840 -0.343 0.000 0.759 172 L CB -0.458 41.406 42.059 -0.326 0.000 0.903 172 L HN 0.166 nan 8.230 nan 0.000 0.435 173 K N 0.162 120.441 120.400 -0.203 0.000 2.007 173 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 173 K C 1.943 178.461 176.600 -0.136 0.000 1.047 173 K CA 1.425 57.621 56.287 -0.150 0.000 0.937 173 K CB 0.056 32.488 32.500 -0.113 0.000 0.718 173 K HN 0.207 nan 8.250 nan 0.000 0.438 174 N N 0.143 118.784 118.700 -0.098 0.000 2.120 174 N HA -0.092 4.648 4.740 -0.001 0.000 0.188 174 N C 1.383 176.831 175.510 -0.104 0.000 1.024 174 N CA 1.520 54.564 53.050 -0.009 0.000 0.852 174 N CB -0.309 38.288 38.487 0.183 0.000 1.003 174 N HN 0.372 nan 8.380 nan 0.000 0.424 175 G N 0.935 109.429 108.800 -0.510 0.000 3.609 175 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.280 175 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.280 175 G C 1.110 175.655 174.900 -0.591 0.000 1.155 175 G CA -0.265 44.299 45.100 -0.894 0.000 0.876 175 G HN 0.327 nan 8.290 nan 0.000 0.535 176 N N 1.690 120.185 118.700 -0.342 0.000 2.132 176 N HA -0.220 4.519 4.740 -0.001 0.000 0.191 176 N C 2.078 177.501 175.510 -0.145 0.000 1.015 176 N CA 1.619 54.535 53.050 -0.224 0.000 0.864 176 N CB -0.513 37.887 38.487 -0.146 0.000 1.006 176 N HN 0.201 nan 8.380 nan 0.000 0.430 177 A N -0.252 122.503 122.820 -0.108 0.000 2.067 177 A HA -0.021 4.298 4.320 -0.001 0.000 0.219 177 A C 2.183 179.737 177.584 -0.050 0.000 1.158 177 A CA 1.703 53.711 52.037 -0.049 0.000 0.661 177 A CB -0.578 18.414 19.000 -0.013 0.000 0.801 177 A HN 0.499 nan 8.150 nan 0.000 0.452 178 T N -0.602 113.894 114.554 -0.097 0.000 3.044 178 T HA 0.163 4.513 4.350 -0.001 0.000 0.237 178 T C 1.716 176.341 174.700 -0.124 0.000 1.001 178 T CA 0.784 62.835 62.100 -0.083 0.000 1.160 178 T CB -0.205 68.695 68.868 0.053 0.000 0.889 178 T HN 0.302 nan 8.240 nan 0.000 0.442 179 L N 0.819 121.951 121.223 -0.152 0.000 2.217 179 L HA 0.194 4.534 4.340 -0.001 0.000 0.211 179 L C 1.793 178.730 176.870 0.112 0.000 1.107 179 L CA 0.909 55.740 54.840 -0.015 0.000 0.783 179 L CB -0.341 41.598 42.059 -0.200 0.000 0.919 179 L HN 0.195 nan 8.230 nan 0.000 0.442 180 L N -0.062 121.172 121.223 0.019 0.000 2.628 180 L HA 0.115 4.454 4.340 -0.001 0.000 0.229 180 L C 1.344 178.291 176.870 0.128 0.000 1.137 180 L CA -0.231 54.658 54.840 0.083 0.000 0.909 180 L CB -0.337 41.722 42.059 0.001 0.000 1.137 180 L HN 0.300 nan 8.230 nan 0.000 0.470 181 R N -0.368 120.214 120.500 0.136 0.000 2.652 181 R HA 0.395 4.734 4.340 -0.001 0.000 0.271 181 R C -0.725 175.737 176.300 0.271 0.000 1.129 181 R CA -0.229 55.958 56.100 0.146 0.000 1.200 181 R CB 0.555 30.900 30.300 0.074 0.000 1.146 181 R HN -0.211 nan 8.270 nan 0.000 0.581 182 T N 0.925 115.624 114.554 0.241 0.000 3.031 182 T HA 0.217 4.567 4.350 -0.001 0.000 0.305 182 T C -1.732 173.138 174.700 0.283 0.000 0.985 182 T CA -0.760 61.522 62.100 0.303 0.000 1.008 182 T CB 1.337 70.335 68.868 0.215 0.000 1.005 182 T HN 0.514 nan 8.240 nan 0.000 0.444 183 D N 2.246 122.866 120.400 0.367 0.000 2.349 183 D HA 0.379 5.019 4.640 -0.001 0.000 0.232 183 D C -0.111 176.350 176.300 0.268 0.000 1.071 183 D CA -0.311 53.855 54.000 0.275 0.000 0.832 183 D CB 1.584 42.542 40.800 0.263 0.000 1.086 183 D HN 0.309 nan 8.370 nan 0.000 0.504 184 S N 3.388 119.203 115.700 0.191 0.000 2.549 184 S HA 0.266 4.735 4.470 -0.001 0.000 0.279 184 S C -2.059 172.598 174.600 0.095 0.000 1.321 184 S CA -0.917 57.366 58.200 0.138 0.000 1.054 184 S CB 0.678 63.948 63.200 0.117 0.000 0.899 184 S HN 0.360 nan 8.310 nan 0.000 0.497 185 P HA 0.229 nan 4.420 nan 0.000 0.275 185 P C -1.106 176.250 177.300 0.092 0.000 1.228 185 P CA -0.552 62.600 63.100 0.085 0.000 0.786 185 P CB 0.578 32.186 31.700 -0.153 0.000 0.927 186 K N 1.512 122.004 120.400 0.153 0.000 2.235 186 K HA 0.693 5.013 4.320 -0.001 0.000 0.266 186 K C -0.145 176.566 176.600 0.185 0.000 0.980 186 K CA -0.668 55.699 56.287 0.134 0.000 0.849 186 K CB 2.369 34.945 32.500 0.127 0.000 1.098 186 K HN 0.525 nan 8.250 nan 0.000 0.445 187 A N 3.027 125.939 122.820 0.152 0.000 2.354 187 A HA 0.790 5.110 4.320 -0.001 0.000 0.321 187 A C -0.749 176.988 177.584 0.254 0.000 1.125 187 A CA -0.572 51.569 52.037 0.175 0.000 0.799 187 A CB 1.089 20.122 19.000 0.055 0.000 1.293 187 A HN 0.985 nan 8.150 nan 0.000 0.452 188 H N -1.698 117.476 119.070 0.174 0.000 3.003 188 H HA 0.635 5.190 4.556 -0.001 0.000 0.327 188 H C -2.304 173.200 175.328 0.294 0.000 1.353 188 H CA -0.770 55.386 56.048 0.180 0.000 1.142 188 H CB 0.658 30.500 29.762 0.134 0.000 1.864 188 H HN 0.517 nan 8.280 nan 0.000 0.529 189 V N 1.946 122.078 119.914 0.363 0.000 2.555 189 V HA 0.432 4.552 4.120 -0.001 0.000 0.302 189 V C 0.380 176.781 176.094 0.510 0.000 1.038 189 V CA -0.297 62.251 62.300 0.413 0.000 0.887 189 V CB 1.683 33.800 31.823 0.489 0.000 0.991 189 V HN 1.024 nan 8.190 nan 0.000 0.434 190 T N 0.377 115.179 114.554 0.412 0.000 2.945 190 T HA 0.584 4.934 4.350 -0.001 0.000 0.286 190 T C -0.730 173.966 174.700 -0.007 0.000 1.025 190 T CA -0.618 61.645 62.100 0.273 0.000 1.039 190 T CB 1.850 70.902 68.868 0.307 0.000 1.068 190 T HN 0.739 nan 8.240 nan 0.000 0.497 191 H N 0.958 119.792 119.070 -0.394 0.000 2.600 191 H HA 0.408 4.963 4.556 -0.001 0.000 0.357 191 H C -1.318 173.541 175.328 -0.782 0.000 1.106 191 H CA -0.543 55.094 56.048 -0.684 0.000 1.193 191 H CB 1.343 30.437 29.762 -1.113 0.000 1.594 191 H HN 0.753 nan 8.280 nan 0.000 0.526 192 H N 2.498 121.323 119.070 -0.409 0.000 2.771 192 H HA 0.194 4.750 4.556 -0.001 0.000 0.361 192 H C -0.201 174.969 175.328 -0.263 0.000 1.108 192 H CA -0.637 55.295 56.048 -0.193 0.000 1.201 192 H CB 1.994 31.658 29.762 -0.164 0.000 1.681 192 H HN 0.534 nan 8.280 nan 0.000 0.534 193 S N 2.659 118.377 115.700 0.029 0.000 2.579 193 S HA 0.326 4.795 4.470 -0.001 0.000 0.275 193 S C 0.562 175.134 174.600 -0.048 0.000 1.345 193 S CA -0.465 57.728 58.200 -0.013 0.000 1.031 193 S CB 0.657 63.878 63.200 0.035 0.000 0.892 193 S HN 0.370 nan 8.310 nan 0.000 0.529 194 R N 0.973 121.434 120.500 -0.065 0.000 2.795 194 R HA 0.328 4.667 4.340 -0.001 0.000 0.275 194 R C -2.268 174.003 176.300 -0.048 0.000 0.981 194 R CA -1.938 54.120 56.100 -0.069 0.000 0.917 194 R CB 0.339 30.579 30.300 -0.100 0.000 1.202 194 R HN 0.327 nan 8.270 nan 0.000 0.469 195 P HA -0.136 nan 4.420 nan 0.000 0.215 195 P C 0.530 177.810 177.300 -0.033 0.000 1.157 195 P CA 1.008 64.089 63.100 -0.031 0.000 0.859 195 P CB 0.161 31.844 31.700 -0.029 0.000 0.786 196 E N 0.294 120.469 120.200 -0.041 0.000 2.517 196 E HA -0.194 4.155 4.350 -0.001 0.000 0.207 196 E C -0.296 176.278 176.600 -0.043 0.000 1.144 196 E CA 0.802 57.177 56.400 -0.041 0.000 0.920 196 E CB -1.339 28.332 29.700 -0.049 0.000 0.867 196 E HN 0.229 nan 8.360 nan 0.000 0.580 197 D N 0.759 121.135 120.400 -0.041 0.000 2.716 197 D HA -0.176 4.463 4.640 -0.001 0.000 0.239 197 D C -0.797 175.471 176.300 -0.053 0.000 1.125 197 D CA 1.508 55.486 54.000 -0.037 0.000 0.681 197 D CB -0.727 40.057 40.800 -0.027 0.000 1.070 197 D HN 0.641 nan 8.370 nan 0.000 0.432 198 K N -2.411 117.942 120.400 -0.078 0.000 2.533 198 K HA 0.723 5.042 4.320 -0.001 0.000 0.284 198 K C -0.678 175.820 176.600 -0.170 0.000 1.025 198 K CA -0.772 55.444 56.287 -0.118 0.000 0.900 198 K CB 1.600 34.024 32.500 -0.126 0.000 1.519 198 K HN 0.161 nan 8.250 nan 0.000 0.432 199 V N -2.436 117.320 119.914 -0.264 0.000 3.046 199 V HA 0.662 4.781 4.120 -0.001 0.000 0.316 199 V C -0.860 174.958 176.094 -0.459 0.000 1.104 199 V CA -0.574 61.476 62.300 -0.417 0.000 1.006 199 V CB 1.846 33.248 31.823 -0.701 0.000 1.058 199 V HN 0.830 nan 8.190 nan 0.000 0.440 200 T N 4.044 118.311 114.554 -0.478 0.000 2.771 200 T HA 0.660 5.010 4.350 -0.001 0.000 0.281 200 T C -0.422 173.990 174.700 -0.481 0.000 0.982 200 T CA -0.168 61.695 62.100 -0.395 0.000 0.978 200 T CB 0.666 69.397 68.868 -0.229 0.000 0.930 200 T HN 0.619 nan 8.240 nan 0.000 0.447 201 L N 3.765 124.682 121.223 -0.511 0.000 2.313 201 L HA 0.641 4.980 4.340 -0.001 0.000 0.283 201 L C 0.218 176.968 176.870 -0.199 0.000 1.013 201 L CA -0.861 53.717 54.840 -0.438 0.000 0.816 201 L CB 1.628 43.273 42.059 -0.690 0.000 1.236 201 L HN 0.414 nan 8.230 nan 0.000 0.419 202 R N 2.607 123.140 120.500 0.055 0.000 2.439 202 R HA 0.449 4.788 4.340 -0.001 0.000 0.310 202 R C -1.361 175.097 176.300 0.264 0.000 0.955 202 R CA -0.405 55.764 56.100 0.115 0.000 0.853 202 R CB 1.689 31.869 30.300 -0.200 0.000 1.171 202 R HN 0.709 nan 8.270 nan 0.000 0.449 203 c N 6.364 125.173 118.600 0.349 0.000 2.285 203 c HA 0.554 5.124 4.570 -0.001 0.000 0.335 203 c C -0.959 173.145 174.090 0.024 0.000 1.267 203 c CA -0.559 55.860 56.329 0.151 0.000 1.762 203 c CB -0.565 41.893 42.510 -0.086 0.000 2.365 203 c HN 0.891 nan 8.230 nan 0.000 0.527 204 W N 4.188 125.422 121.300 -0.110 0.000 2.551 204 W HA 0.621 5.280 4.660 -0.001 0.000 0.330 204 W C -0.053 176.453 176.519 -0.020 0.000 1.063 204 W CA -0.413 56.879 57.345 -0.089 0.000 1.222 204 W CB 1.481 30.678 29.460 -0.438 0.000 1.349 204 W HN 0.892 nan 8.180 nan 0.000 0.536 205 A N 4.493 127.559 122.820 0.410 0.000 2.335 205 A HA 0.865 5.184 4.320 -0.001 0.000 0.304 205 A C -1.291 176.637 177.584 0.574 0.000 1.118 205 A CA -0.582 51.661 52.037 0.343 0.000 0.757 205 A CB 0.572 19.651 19.000 0.131 0.000 1.188 205 A HN 0.676 nan 8.150 nan 0.000 0.460 206 L N 1.142 122.649 121.223 0.473 0.000 2.301 206 L HA 0.764 5.104 4.340 -0.001 0.000 0.264 206 L C 1.249 178.303 176.870 0.307 0.000 1.016 206 L CA -0.584 54.482 54.840 0.377 0.000 0.821 206 L CB 1.656 43.872 42.059 0.261 0.000 1.346 206 L HN 1.151 nan 8.230 nan 0.000 0.429 207 G N 1.348 110.218 108.800 0.117 0.000 2.379 207 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.297 207 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.297 207 G C -0.345 174.636 174.900 0.135 0.000 1.004 207 G CA 0.832 45.972 45.100 0.067 0.000 0.921 207 G HN 0.542 nan 8.290 nan 0.000 0.511 208 F N -2.005 118.017 119.950 0.120 0.000 2.497 208 F HA 0.892 5.418 4.527 -0.001 0.000 0.331 208 F C -0.281 175.721 175.800 0.337 0.000 1.060 208 F CA -2.799 55.247 58.000 0.077 0.000 0.989 208 F CB 1.397 40.230 39.000 -0.280 0.000 1.245 208 F HN 0.162 nan 8.300 nan 0.000 0.486 209 Y N 1.867 122.449 120.300 0.470 0.000 2.474 209 Y HA 0.409 4.958 4.550 -0.001 0.000 0.326 209 Y C -2.893 173.304 175.900 0.494 0.000 1.160 209 Y CA -2.121 56.266 58.100 0.478 0.000 1.056 209 Y CB 2.153 40.818 38.460 0.343 0.000 1.330 209 Y HN 0.543 nan 8.280 nan 0.000 0.447 210 P HA 0.126 nan 4.420 nan 0.000 0.282 210 P C -0.065 177.138 177.300 -0.161 0.000 1.286 210 P CA 0.690 63.348 63.100 -0.737 0.000 0.777 210 P CB 0.795 32.176 31.700 -0.532 0.000 1.184 211 A N -0.615 121.881 122.820 -0.540 0.000 1.969 211 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 211 A C 0.996 178.558 177.584 -0.038 0.000 1.169 211 A CA 1.100 52.813 52.037 -0.540 0.000 0.635 211 A CB -1.334 16.889 19.000 -1.295 0.000 0.810 211 A HN 0.600 nan 8.150 nan 0.000 0.445 212 D N -0.661 119.683 120.400 -0.095 0.000 2.458 212 D HA 0.394 5.033 4.640 -0.001 0.000 0.243 212 D C -0.375 175.939 176.300 0.022 0.000 1.146 212 D CA 0.665 54.632 54.000 -0.055 0.000 0.877 212 D CB 0.244 40.975 40.800 -0.115 0.000 1.176 212 D HN 0.308 nan 8.370 nan 0.000 0.461 213 I N 1.429 122.000 120.570 0.001 0.000 3.021 213 I HA 0.296 4.465 4.170 -0.001 0.000 0.305 213 I C -1.484 174.620 176.117 -0.022 0.000 1.434 213 I CA -0.394 60.895 61.300 -0.019 0.000 0.969 213 I CB 2.164 40.014 38.000 -0.251 0.000 1.328 213 I HN 0.289 nan 8.210 nan 0.000 0.486 214 T N 5.905 120.474 114.554 0.025 0.000 2.879 214 T HA 0.582 4.931 4.350 -0.001 0.000 0.290 214 T C -0.978 173.800 174.700 0.130 0.000 0.993 214 T CA -0.411 61.728 62.100 0.065 0.000 0.975 214 T CB 1.331 70.223 68.868 0.040 0.000 0.981 214 T HN 0.282 nan 8.240 nan 0.000 0.439 215 L N 3.824 125.087 121.223 0.067 0.000 2.356 215 L HA 0.749 5.089 4.340 -0.001 0.000 0.277 215 L C 0.326 177.237 176.870 0.070 0.000 0.996 215 L CA -0.771 54.091 54.840 0.037 0.000 0.822 215 L CB 1.965 44.016 42.059 -0.013 0.000 1.256 215 L HN 0.790 nan 8.230 nan 0.000 0.413 216 T N -2.035 112.566 114.554 0.078 0.000 2.896 216 T HA 0.579 4.928 4.350 -0.001 0.000 0.297 216 T C -1.427 173.309 174.700 0.061 0.000 1.108 216 T CA -0.724 61.459 62.100 0.138 0.000 1.004 216 T CB 1.662 70.656 68.868 0.210 0.000 1.159 216 T HN 0.398 nan 8.240 nan 0.000 0.499 217 W N 0.849 122.271 121.300 0.203 0.000 2.587 217 W HA 0.609 5.268 4.660 -0.001 0.000 0.324 217 W C 0.050 176.724 176.519 0.257 0.000 1.040 217 W CA -0.521 56.959 57.345 0.226 0.000 1.222 217 W CB 2.092 31.660 29.460 0.180 0.000 1.381 217 W HN 0.685 nan 8.180 nan 0.000 0.483 218 Q N 2.525 122.665 119.800 0.568 0.000 2.377 218 Q HA 0.706 5.045 4.340 -0.001 0.000 0.271 218 Q C -1.632 174.546 176.000 0.297 0.000 1.077 218 Q CA -1.372 54.665 55.803 0.389 0.000 0.820 218 Q CB 2.908 31.867 28.738 0.368 0.000 1.347 218 Q HN 0.394 nan 8.270 nan 0.000 0.444 219 L N 2.471 123.777 121.223 0.138 0.000 2.470 219 L HA 0.428 4.767 4.340 -0.001 0.000 0.268 219 L C -0.809 176.059 176.870 -0.004 0.000 0.964 219 L CA -0.018 54.789 54.840 -0.055 0.000 0.839 219 L CB 1.598 43.557 42.059 -0.167 0.000 1.276 219 L HN 0.705 nan 8.230 nan 0.000 0.403 220 N N 3.776 122.468 118.700 -0.013 0.000 2.713 220 N HA -0.220 4.520 4.740 -0.001 0.000 0.251 220 N C 0.932 176.456 175.510 0.024 0.000 1.117 220 N CA 1.465 54.521 53.050 0.010 0.000 0.770 220 N CB -1.263 37.233 38.487 0.014 0.000 1.137 220 N HN 1.414 nan 8.380 nan 0.000 0.566 221 G N -0.146 108.680 108.800 0.044 0.000 2.157 221 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.248 221 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.248 221 G C -0.235 174.684 174.900 0.032 0.000 0.979 221 G CA 0.775 45.901 45.100 0.043 0.000 0.650 221 G HN 0.838 nan 8.290 nan 0.000 0.529 222 E N 0.443 120.672 120.200 0.048 0.000 2.195 222 E HA 0.618 4.968 4.350 -0.001 0.000 0.271 222 E C -0.440 176.211 176.600 0.085 0.000 0.923 222 E CA -1.058 55.370 56.400 0.047 0.000 0.790 222 E CB 1.567 31.291 29.700 0.041 0.000 1.155 222 E HN 0.381 nan 8.360 nan 0.000 0.402 223 E N 2.663 122.906 120.200 0.072 0.000 2.290 223 E HA 0.070 4.420 4.350 -0.001 0.000 0.277 223 E C 0.360 177.036 176.600 0.127 0.000 1.035 223 E CA -0.110 56.357 56.400 0.112 0.000 0.873 223 E CB 0.988 30.730 29.700 0.070 0.000 1.029 223 E HN 0.529 nan 8.360 nan 0.000 0.419 224 L N 3.735 125.072 121.223 0.190 0.000 2.612 224 L HA 0.044 4.383 4.340 -0.001 0.000 0.230 224 L C 1.782 178.733 176.870 0.135 0.000 1.140 224 L CA -0.087 54.854 54.840 0.169 0.000 0.896 224 L CB -0.461 41.733 42.059 0.225 0.000 1.065 224 L HN 0.720 nan 8.230 nan 0.000 0.447 225 I N 0.513 121.159 120.570 0.128 0.000 2.346 225 I HA -0.534 3.636 4.170 -0.001 0.000 0.240 225 I C 2.750 178.907 176.117 0.067 0.000 0.970 225 I CA 2.184 63.540 61.300 0.093 0.000 1.269 225 I CB -0.408 37.625 38.000 0.055 0.000 0.971 225 I HN 0.536 nan 8.210 nan 0.000 0.412 226 Q N 0.890 120.721 119.800 0.052 0.000 1.985 226 Q HA -0.256 4.083 4.340 -0.001 0.000 0.207 226 Q C 1.231 177.248 176.000 0.030 0.000 0.996 226 Q CA 2.264 58.087 55.803 0.034 0.000 0.851 226 Q CB -0.065 28.690 28.738 0.029 0.000 0.921 226 Q HN 0.547 nan 8.270 nan 0.000 0.418 227 D N 0.834 121.254 120.400 0.035 0.000 2.324 227 D HA 0.054 4.694 4.640 -0.001 0.000 0.235 227 D C 0.543 176.845 176.300 0.003 0.000 1.095 227 D CA 0.322 54.330 54.000 0.014 0.000 0.871 227 D CB -0.140 40.665 40.800 0.010 0.000 0.906 227 D HN 0.451 nan 8.370 nan 0.000 0.522 228 M N -1.112 118.506 119.600 0.031 0.000 2.613 228 M HA 0.508 4.987 4.480 -0.001 0.000 0.301 228 M C -0.115 176.209 176.300 0.040 0.000 1.205 228 M CA -0.776 54.546 55.300 0.036 0.000 0.950 228 M CB 2.322 34.996 32.600 0.124 0.000 1.585 228 M HN -0.351 nan 8.290 nan 0.000 0.490 229 E N 1.421 121.661 120.200 0.067 0.000 2.277 229 E HA 0.739 5.089 4.350 -0.001 0.000 0.266 229 E C -1.913 174.689 176.600 0.004 0.000 0.901 229 E CA -0.877 55.553 56.400 0.051 0.000 0.782 229 E CB 2.146 31.912 29.700 0.111 0.000 1.228 229 E HN 0.703 nan 8.360 nan 0.000 0.424 230 L N -0.117 120.959 121.223 -0.246 0.000 2.892 230 L HA 0.612 4.951 4.340 -0.001 0.000 0.269 230 L C -1.181 175.226 176.870 -0.772 0.000 1.058 230 L CA -1.073 53.394 54.840 -0.622 0.000 0.923 230 L CB 0.424 42.303 42.059 -0.300 0.000 1.518 230 L HN 0.261 nan 8.230 nan 0.000 0.402 231 V N -2.919 116.412 119.914 -0.973 0.000 2.919 231 V HA 0.728 4.847 4.120 -0.001 0.000 0.316 231 V C -0.110 175.773 176.094 -0.351 0.000 1.077 231 V CA -0.648 61.269 62.300 -0.637 0.000 0.977 231 V CB 1.533 32.918 31.823 -0.730 0.000 1.039 231 V HN 0.878 nan 8.190 nan 0.000 0.441 232 E N 1.010 121.092 120.200 -0.196 0.000 2.398 232 E HA 0.235 4.584 4.350 -0.001 0.000 0.263 232 E C -0.091 176.483 176.600 -0.044 0.000 1.046 232 E CA -0.246 56.094 56.400 -0.100 0.000 0.908 232 E CB 0.513 30.177 29.700 -0.061 0.000 0.963 232 E HN 0.797 nan 8.360 nan 0.000 0.431 233 T N 3.151 117.716 114.554 0.018 0.000 2.934 233 T HA 0.045 4.394 4.350 -0.001 0.000 0.306 233 T C 0.252 175.047 174.700 0.158 0.000 1.042 233 T CA 0.350 62.527 62.100 0.127 0.000 1.145 233 T CB 0.031 68.985 68.868 0.143 0.000 0.982 233 T HN 0.428 nan 8.240 nan 0.000 0.544 234 R N 3.007 123.643 120.500 0.228 0.000 2.744 234 R HA 0.579 4.918 4.340 -0.001 0.000 0.279 234 R C -3.254 173.174 176.300 0.214 0.000 0.977 234 R CA -2.479 53.750 56.100 0.215 0.000 0.906 234 R CB 1.406 31.781 30.300 0.124 0.000 1.197 234 R HN 0.281 nan 8.270 nan 0.000 0.463 235 P HA 0.077 nan 4.420 nan 0.000 0.275 235 P C -0.362 176.820 177.300 -0.197 0.000 1.227 235 P CA -0.224 62.693 63.100 -0.306 0.000 0.781 235 P CB 1.506 33.080 31.700 -0.210 0.000 0.906 236 A N 2.000 124.653 122.820 -0.278 0.000 2.500 236 A HA 0.511 4.831 4.320 -0.001 0.000 0.267 236 A C 1.450 178.963 177.584 -0.120 0.000 1.290 236 A CA 0.363 52.316 52.037 -0.140 0.000 0.928 236 A CB -0.941 17.988 19.000 -0.118 0.000 1.066 236 A HN 0.694 nan 8.150 nan 0.000 0.516 237 G N 0.763 109.479 108.800 -0.140 0.000 2.225 237 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.254 237 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.254 237 G C 0.325 175.166 174.900 -0.099 0.000 0.988 237 G CA 0.763 45.803 45.100 -0.101 0.000 0.625 237 G HN 0.907 nan 8.290 nan 0.000 0.527 238 D N -0.962 119.367 120.400 -0.119 0.000 2.563 238 D HA 0.446 5.085 4.640 -0.001 0.000 0.237 238 D C 1.539 177.777 176.300 -0.105 0.000 1.282 238 D CA 0.623 54.567 54.000 -0.093 0.000 0.816 238 D CB -0.278 40.480 40.800 -0.071 0.000 1.066 238 D HN 1.567 nan 8.370 nan 0.000 0.501 239 G N 0.213 108.920 108.800 -0.155 0.000 2.176 239 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.232 239 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.232 239 G C 0.480 175.285 174.900 -0.158 0.000 0.986 239 G CA 0.413 45.434 45.100 -0.133 0.000 0.643 239 G HN 0.822 nan 8.290 nan 0.000 0.522 240 T N -1.535 112.871 114.554 -0.248 0.000 2.937 240 T HA 0.834 5.183 4.350 -0.001 0.000 0.283 240 T C -0.174 174.161 174.700 -0.610 0.000 1.012 240 T CA -0.804 61.189 62.100 -0.178 0.000 0.997 240 T CB 2.247 71.070 68.868 -0.074 0.000 1.136 240 T HN 0.407 nan 8.240 nan 0.000 0.551 241 F N 0.119 119.833 119.950 -0.393 0.000 2.631 241 F HA 0.696 5.222 4.527 -0.001 0.000 0.328 241 F C 0.146 175.375 175.800 -0.951 0.000 1.067 241 F CA -0.890 56.764 58.000 -0.577 0.000 0.969 241 F CB 2.197 40.886 39.000 -0.518 0.000 1.332 241 F HN 0.933 nan 8.300 nan 0.000 0.490 242 Q N 0.623 120.290 119.800 -0.221 0.000 2.534 242 Q HA 0.705 5.045 4.340 -0.001 0.000 0.290 242 Q C -1.925 174.327 176.000 0.420 0.000 0.991 242 Q CA -1.183 54.717 55.803 0.161 0.000 0.783 242 Q CB 3.518 32.415 28.738 0.265 0.000 1.470 242 Q HN 0.652 nan 8.270 nan 0.000 0.406 243 K N 0.624 121.335 120.400 0.518 0.000 2.597 243 K HA 0.481 4.801 4.320 -0.001 0.000 0.282 243 K C -2.036 174.695 176.600 0.219 0.000 0.975 243 K CA -0.571 55.880 56.287 0.272 0.000 0.867 243 K CB 1.792 34.438 32.500 0.244 0.000 1.465 243 K HN 0.834 nan 8.250 nan 0.000 0.417 244 W N 0.789 122.003 121.300 -0.142 0.000 3.107 244 W HA 0.819 5.478 4.660 -0.001 0.000 0.331 244 W C -2.028 174.364 176.519 -0.212 0.000 1.204 244 W CA -1.029 56.087 57.345 -0.382 0.000 1.184 244 W CB 1.474 30.244 29.460 -1.150 0.000 1.421 244 W HN 0.702 nan 8.180 nan 0.000 0.544 245 A N 2.331 125.362 122.820 0.351 0.000 2.427 245 A HA 0.687 5.007 4.320 -0.001 0.000 0.298 245 A C -0.761 177.189 177.584 0.610 0.000 1.036 245 A CA -0.400 51.861 52.037 0.373 0.000 0.701 245 A CB 1.554 20.695 19.000 0.235 0.000 1.250 245 A HN 0.908 nan 8.150 nan 0.000 0.412 246 S N 0.541 116.538 115.700 0.496 0.000 2.638 246 S HA 0.888 5.357 4.470 -0.001 0.000 0.302 246 S C -0.875 173.657 174.600 -0.114 0.000 1.096 246 S CA -0.703 57.614 58.200 0.195 0.000 0.953 246 S CB 1.726 64.987 63.200 0.102 0.000 1.107 246 S HN 1.985 nan 8.310 nan 0.000 0.503 247 V N 1.029 120.645 119.914 -0.495 0.000 2.932 247 V HA 0.599 4.719 4.120 -0.001 0.000 0.307 247 V C -1.460 174.310 176.094 -0.540 0.000 1.147 247 V CA -0.669 61.307 62.300 -0.540 0.000 0.951 247 V CB 2.193 33.529 31.823 -0.812 0.000 1.031 247 V HN 0.960 nan 8.190 nan 0.000 0.426 248 V N 6.784 126.466 119.914 -0.386 0.000 2.383 248 V HA 0.601 4.720 4.120 -0.001 0.000 0.275 248 V C 0.079 175.923 176.094 -0.417 0.000 1.036 248 V CA -0.005 62.081 62.300 -0.357 0.000 0.889 248 V CB 1.293 32.982 31.823 -0.223 0.000 0.985 248 V HN 0.903 nan 8.190 nan 0.000 0.459 249 V N 3.785 123.399 119.914 -0.500 0.000 3.074 249 V HA 0.776 4.895 4.120 -0.001 0.000 0.314 249 V C -2.906 173.015 176.094 -0.287 0.000 1.117 249 V CA -3.097 58.893 62.300 -0.517 0.000 1.014 249 V CB 2.231 33.463 31.823 -0.985 0.000 1.057 249 V HN 0.614 nan 8.190 nan 0.000 0.438 250 P HA 0.251 nan 4.420 nan 0.000 0.271 250 P C -0.402 176.852 177.300 -0.075 0.000 1.220 250 P CA -0.178 62.868 63.100 -0.090 0.000 0.768 250 P CB 0.455 32.129 31.700 -0.042 0.000 0.848 251 L N 3.712 124.895 121.223 -0.066 0.000 2.559 251 L HA 0.197 4.536 4.340 -0.001 0.000 0.282 251 L C 1.475 178.350 176.870 0.009 0.000 1.232 251 L CA 2.115 56.939 54.840 -0.026 0.000 0.885 251 L CB -1.068 40.982 42.059 -0.015 0.000 1.131 251 L HN 0.795 nan 8.230 nan 0.000 0.498 252 G N 3.262 112.098 108.800 0.059 0.000 2.253 252 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.251 252 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.251 252 G C 0.935 175.887 174.900 0.086 0.000 0.998 252 G CA 0.496 45.644 45.100 0.080 0.000 0.621 252 G HN 0.631 nan 8.290 nan 0.000 0.524 253 K N 0.339 120.773 120.400 0.057 0.000 2.437 253 K HA 0.316 4.636 4.320 -0.001 0.000 0.205 253 K C 1.524 178.318 176.600 0.322 0.000 1.026 253 K CA 0.207 56.523 56.287 0.049 0.000 1.153 253 K CB 0.333 32.809 32.500 -0.040 0.000 0.863 253 K HN 0.375 nan 8.250 nan 0.000 0.502 254 E N 1.079 121.461 120.200 0.304 0.000 2.058 254 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 254 E C 1.560 178.486 176.600 0.543 0.000 0.997 254 E CA 1.159 57.780 56.400 0.368 0.000 0.801 254 E CB 0.076 29.995 29.700 0.366 0.000 0.746 254 E HN 0.142 nan 8.360 nan 0.000 0.450 255 Q N -0.501 119.609 119.800 0.516 0.000 2.515 255 Q HA -0.141 4.198 4.340 -0.001 0.000 0.215 255 Q C 1.060 177.263 176.000 0.337 0.000 0.983 255 Q CA 0.936 56.982 55.803 0.405 0.000 0.905 255 Q CB -0.163 28.747 28.738 0.287 0.000 0.961 255 Q HN 0.493 nan 8.270 nan 0.000 0.503 256 Y N -1.408 119.020 120.300 0.214 0.000 2.511 256 Y HA 0.032 4.581 4.550 -0.001 0.000 0.279 256 Y C 0.056 175.892 175.900 -0.107 0.000 1.157 256 Y CA -0.297 57.811 58.100 0.014 0.000 1.300 256 Y CB 0.245 38.639 38.460 -0.110 0.000 1.052 256 Y HN -0.007 nan 8.280 nan 0.000 0.529 257 Y N -0.251 120.251 120.300 0.336 0.000 2.377 257 Y HA 0.503 5.053 4.550 -0.001 0.000 0.339 257 Y C 0.452 176.643 175.900 0.485 0.000 1.011 257 Y CA -1.599 56.736 58.100 0.392 0.000 1.093 257 Y CB 1.450 40.091 38.460 0.302 0.000 1.201 257 Y HN -0.198 nan 8.280 nan 0.000 0.455 258 T N -1.044 113.823 114.554 0.521 0.000 2.893 258 T HA 0.479 4.828 4.350 -0.001 0.000 0.291 258 T C -0.931 173.606 174.700 -0.270 0.000 1.028 258 T CA -0.850 61.328 62.100 0.129 0.000 0.995 258 T CB 1.246 70.080 68.868 -0.057 0.000 1.051 258 T HN 0.799 nan 8.240 nan 0.000 0.470 259 c N 3.981 122.141 118.600 -0.734 0.000 2.350 259 c HA 0.595 5.164 4.570 -0.001 0.000 0.348 259 c C -0.323 173.307 174.090 -0.765 0.000 1.260 259 c CA -0.339 55.371 56.329 -1.032 0.000 1.966 259 c CB -0.851 40.968 42.510 -1.152 0.000 2.380 259 c HN 0.981 nan 8.230 nan 0.000 0.535 260 H N 4.003 122.862 119.070 -0.352 0.000 2.489 260 H HA 0.536 5.091 4.556 -0.001 0.000 0.343 260 H C -0.848 174.277 175.328 -0.339 0.000 1.086 260 H CA -0.298 55.556 56.048 -0.323 0.000 1.198 260 H CB 1.873 31.516 29.762 -0.199 0.000 1.490 260 H HN 0.514 nan 8.280 nan 0.000 0.504 261 V N 4.912 124.612 119.914 -0.356 0.000 2.409 261 V HA 0.183 4.303 4.120 -0.001 0.000 0.290 261 V C -1.022 174.872 176.094 -0.333 0.000 1.017 261 V CA -0.835 61.316 62.300 -0.249 0.000 0.841 261 V CB 0.589 32.301 31.823 -0.186 0.000 1.003 261 V HN 0.571 nan 8.190 nan 0.000 0.426 262 Y N 3.672 123.953 120.300 -0.031 0.000 2.331 262 Y HA 0.777 5.326 4.550 -0.001 0.000 0.338 262 Y C 0.074 175.976 175.900 0.003 0.000 0.992 262 Y CA -0.497 57.594 58.100 -0.015 0.000 1.121 262 Y CB 1.464 39.906 38.460 -0.030 0.000 1.184 262 Y HN 0.803 nan 8.280 nan 0.000 0.469 263 H N 0.242 119.324 119.070 0.020 0.000 3.064 263 H HA 0.165 4.720 4.556 -0.001 0.000 0.352 263 H C 0.532 175.861 175.328 0.002 0.000 1.260 263 H CA -0.677 55.349 56.048 -0.037 0.000 1.160 263 H CB 1.759 31.449 29.762 -0.121 0.000 1.879 263 H HN 0.687 nan 8.280 nan 0.000 0.544 264 Q N 2.143 121.563 119.800 -0.634 0.000 2.197 264 Q HA -0.087 4.253 4.340 -0.001 0.000 0.207 264 Q C 0.976 176.953 176.000 -0.039 0.000 0.984 264 Q CA 1.944 57.555 55.803 -0.320 0.000 0.869 264 Q CB -0.273 28.227 28.738 -0.398 0.000 0.906 264 Q HN 0.826 nan 8.270 nan 0.000 0.426 265 G N -0.094 108.851 108.800 0.242 0.000 3.233 265 G HA2 0.239 4.199 3.960 -0.001 0.000 0.227 265 G HA3 0.239 4.199 3.960 -0.001 0.000 0.227 265 G C -0.028 174.990 174.900 0.196 0.000 1.175 265 G CA -0.338 44.938 45.100 0.294 0.000 0.781 265 G HN 0.174 nan 8.290 nan 0.000 0.542 266 L N 0.821 122.134 121.223 0.151 0.000 2.384 266 L HA 0.283 4.623 4.340 -0.001 0.000 0.261 266 L C -1.613 175.287 176.870 0.051 0.000 1.024 266 L CA -1.738 53.151 54.840 0.082 0.000 0.899 266 L CB 2.263 44.357 42.059 0.058 0.000 1.243 266 L HN -0.088 nan 8.230 nan 0.000 0.449 267 P HA -0.173 nan 4.420 nan 0.000 0.217 267 P C -0.257 177.059 177.300 0.026 0.000 1.158 267 P CA 1.447 64.566 63.100 0.031 0.000 0.887 267 P CB 0.323 32.040 31.700 0.028 0.000 0.792 268 E N -1.071 119.138 120.200 0.015 0.000 2.210 268 E HA 0.330 4.680 4.350 -0.001 0.000 0.266 268 E C -2.492 174.090 176.600 -0.030 0.000 0.883 268 E CA -2.646 53.756 56.400 0.003 0.000 0.761 268 E CB 1.063 30.764 29.700 0.001 0.000 1.156 268 E HN 0.011 nan 8.360 nan 0.000 0.412 269 P HA -0.061 nan 4.420 nan 0.000 0.266 269 P C -0.661 176.529 177.300 -0.183 0.000 1.193 269 P CA 0.302 63.271 63.100 -0.218 0.000 0.770 269 P CB 0.495 31.915 31.700 -0.467 0.000 0.836 270 L N 2.139 123.237 121.223 -0.209 0.000 2.371 270 L HA 0.332 4.671 4.340 -0.001 0.000 0.272 270 L C 0.538 177.272 176.870 -0.226 0.000 1.124 270 L CA 0.243 54.985 54.840 -0.164 0.000 0.816 270 L CB 0.665 42.645 42.059 -0.132 0.000 1.129 270 L HN 0.320 nan 8.230 nan 0.000 0.448 271 T N 4.045 118.480 114.554 -0.198 0.000 2.840 271 T HA 0.658 5.008 4.350 -0.001 0.000 0.287 271 T C -0.642 173.928 174.700 -0.216 0.000 0.991 271 T CA -0.449 61.471 62.100 -0.300 0.000 0.964 271 T CB 1.268 70.005 68.868 -0.219 0.000 0.954 271 T HN 0.130 nan 8.240 nan 0.000 0.438 272 L N 2.559 123.629 121.223 -0.254 0.000 2.333 272 L HA 0.773 5.112 4.340 -0.001 0.000 0.263 272 L C 0.174 177.004 176.870 -0.067 0.000 1.014 272 L CA -0.890 53.876 54.840 -0.124 0.000 0.820 272 L CB 1.815 43.824 42.059 -0.085 0.000 1.352 272 L HN 0.405 nan 8.230 nan 0.000 0.421 273 R N -0.778 119.755 120.500 0.055 0.000 2.905 273 R HA 0.519 4.859 4.340 -0.001 0.000 0.260 273 R C -1.453 175.015 176.300 0.280 0.000 1.086 273 R CA -0.629 55.586 56.100 0.190 0.000 0.978 273 R CB 1.800 32.181 30.300 0.136 0.000 1.215 273 R HN 0.632 nan 8.270 nan 0.000 0.480 274 W N 0.000 121.424 121.300 0.207 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.458 57.345 0.189 0.000 1.226 274 W CB 0.000 29.601 29.460 0.235 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535