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 1rjy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RFISVGYVDN 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 TLRWEPPP 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.530 174.900 -0.616 0.000 0.946 1 G CA 0.000 44.953 45.100 -0.245 0.000 0.502 2 P HA 0.286 nan 4.420 nan 0.000 0.271 2 P C -1.018 176.038 177.300 -0.407 0.000 1.220 2 P CA 0.394 63.281 63.100 -0.355 0.000 0.768 2 P CB 0.771 32.389 31.700 -0.137 0.000 0.848 3 H N 0.405 119.491 119.070 0.027 0.000 2.797 3 H HA 0.636 5.191 4.556 -0.001 0.000 0.362 3 H C 0.314 175.685 175.328 0.071 0.000 1.183 3 H CA -0.571 55.498 56.048 0.035 0.000 1.197 3 H CB 2.024 31.794 29.762 0.015 0.000 1.835 3 H HN 0.514 nan 8.280 nan 0.000 0.567 4 S N 0.607 116.445 115.700 0.229 0.000 2.570 4 S HA 0.529 4.999 4.470 -0.000 0.000 0.270 4 S C -1.576 173.141 174.600 0.195 0.000 1.149 4 S CA -0.903 57.425 58.200 0.212 0.000 0.837 4 S CB 2.150 65.484 63.200 0.222 0.000 1.124 4 S HN 0.393 nan 8.310 nan 0.000 0.465 5 L N 1.250 122.614 121.223 0.236 0.000 2.404 5 L HA 0.769 5.109 4.340 -0.000 0.000 0.272 5 L C -0.931 176.115 176.870 0.293 0.000 0.980 5 L CA -0.213 54.770 54.840 0.237 0.000 0.836 5 L CB 1.396 43.642 42.059 0.313 0.000 1.238 5 L HN 0.930 nan 8.230 nan 0.000 0.408 6 R N 3.965 124.608 120.500 0.238 0.000 2.698 6 R HA 0.571 4.911 4.340 -0.000 0.000 0.275 6 R C -1.798 174.644 176.300 0.237 0.000 1.001 6 R CA -0.702 55.601 56.100 0.338 0.000 0.896 6 R CB 2.225 32.770 30.300 0.409 0.000 1.218 6 R HN 0.492 nan 8.270 nan 0.000 0.462 7 Y N 1.320 121.931 120.300 0.518 0.000 2.341 7 Y HA 0.448 4.998 4.550 -0.001 0.000 0.338 7 Y C -0.648 175.563 175.900 0.519 0.000 0.965 7 Y CA -0.642 57.747 58.100 0.481 0.000 1.108 7 Y CB 1.281 39.922 38.460 0.302 0.000 1.180 7 Y HN 0.368 nan 8.280 nan 0.000 0.458 8 F N 3.053 123.187 119.950 0.307 0.000 2.375 8 F HA 0.580 5.106 4.527 -0.002 0.000 0.361 8 F C -0.425 175.440 175.800 0.109 0.000 1.117 8 F CA -1.340 56.771 58.000 0.185 0.000 1.037 8 F CB 1.106 40.231 39.000 0.208 0.000 1.192 8 F HN 0.079 nan 8.300 nan 0.000 0.452 9 V N 2.638 122.624 119.914 0.121 0.000 2.680 9 V HA 0.709 4.828 4.120 -0.000 0.000 0.309 9 V C -0.284 175.761 176.094 -0.082 0.000 1.052 9 V CA -0.618 61.627 62.300 -0.093 0.000 0.908 9 V CB 2.269 33.982 31.823 -0.183 0.000 1.001 9 V HN 0.734 nan 8.190 nan 0.000 0.431 10 T N 2.868 117.282 114.554 -0.233 0.000 2.916 10 T HA 0.781 5.131 4.350 -0.000 0.000 0.298 10 T C -0.592 174.062 174.700 -0.076 0.000 1.031 10 T CA -0.448 61.617 62.100 -0.059 0.000 0.993 10 T CB 1.835 70.689 68.868 -0.023 0.000 1.045 10 T HN 1.012 nan 8.240 nan 0.000 0.454 11 A N 2.320 125.263 122.820 0.205 0.000 2.353 11 A HA 0.773 5.093 4.320 -0.000 0.000 0.299 11 A C -0.985 176.740 177.584 0.234 0.000 1.089 11 A CA -0.647 51.584 52.037 0.323 0.000 0.736 11 A CB 1.099 20.493 19.000 0.656 0.000 1.195 11 A HN 0.672 nan 8.150 nan 0.000 0.447 12 V N 2.866 122.880 119.914 0.167 0.000 2.407 12 V HA 0.475 4.595 4.120 -0.000 0.000 0.291 12 V C 0.539 176.698 176.094 0.107 0.000 1.018 12 V CA -0.445 61.922 62.300 0.112 0.000 0.842 12 V CB 1.543 33.402 31.823 0.059 0.000 0.996 12 V HN 1.066 nan 8.190 nan 0.000 0.426 13 S N 5.098 120.863 115.700 0.109 0.000 2.565 13 S HA 0.524 4.993 4.470 -0.000 0.000 0.276 13 S C 0.064 174.691 174.600 0.045 0.000 1.326 13 S CA -0.632 57.624 58.200 0.094 0.000 1.045 13 S CB 0.740 64.015 63.200 0.126 0.000 0.918 13 S HN 0.721 nan 8.310 nan 0.000 0.505 14 R N 1.714 122.238 120.500 0.040 0.000 2.681 14 R HA 0.300 4.640 4.340 -0.000 0.000 0.277 14 R C -2.754 173.556 176.300 0.016 0.000 1.563 14 R CA -1.688 54.422 56.100 0.017 0.000 1.673 14 R CB 0.830 31.140 30.300 0.017 0.000 1.258 14 R HN 0.589 nan 8.270 nan 0.000 0.650 15 P HA -0.113 nan 4.420 nan 0.000 0.260 15 P C 0.781 178.087 177.300 0.009 0.000 1.172 15 P CA 1.364 64.475 63.100 0.019 0.000 0.760 15 P CB 0.834 32.547 31.700 0.022 0.000 0.773 16 G N 2.646 111.453 108.800 0.011 0.000 2.184 16 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.264 16 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.264 16 G C 0.535 175.437 174.900 0.004 0.000 0.975 16 G CA 0.361 45.465 45.100 0.006 0.000 0.642 16 G HN 0.525 nan 8.290 nan 0.000 0.536 17 L N -0.729 120.498 121.223 0.005 0.000 2.840 17 L HA 0.578 4.918 4.340 -0.000 0.000 0.249 17 L C 1.363 178.236 176.870 0.006 0.000 1.119 17 L CA 0.545 55.386 54.840 0.003 0.000 0.930 17 L CB 0.637 42.697 42.059 0.001 0.000 1.295 17 L HN 0.955 nan 8.230 nan 0.000 0.534 18 G N -0.272 108.535 108.800 0.011 0.000 2.325 18 G HA2 -0.037 3.922 3.960 -0.000 0.000 0.285 18 G HA3 -0.037 3.922 3.960 -0.000 0.000 0.285 18 G C -1.320 173.593 174.900 0.022 0.000 1.303 18 G CA -0.894 44.214 45.100 0.013 0.000 0.970 18 G HN -0.168 nan 8.290 nan 0.000 0.490 19 E N 0.635 120.849 120.200 0.025 0.000 2.409 19 E HA 0.362 4.711 4.350 -0.000 0.000 0.257 19 E C -1.996 174.636 176.600 0.054 0.000 1.150 19 E CA -0.997 55.426 56.400 0.037 0.000 0.942 19 E CB 0.105 29.825 29.700 0.033 0.000 0.979 19 E HN 0.204 nan 8.360 nan 0.000 0.447 20 P HA 0.035 nan 4.420 nan 0.000 0.269 20 P C -0.117 177.257 177.300 0.124 0.000 1.209 20 P CA 0.082 63.247 63.100 0.108 0.000 0.776 20 P CB 0.486 32.275 31.700 0.148 0.000 0.876 21 R N 3.252 123.820 120.500 0.113 0.000 2.234 21 R HA 0.324 4.663 4.340 -0.000 0.000 0.324 21 R C -1.194 175.206 176.300 0.167 0.000 1.054 21 R CA -0.372 55.788 56.100 0.101 0.000 0.912 21 R CB -0.728 29.600 30.300 0.047 0.000 1.030 21 R HN 0.446 nan 8.270 nan 0.000 0.455 22 F N 5.766 125.733 119.950 0.027 0.000 2.467 22 F HA 0.549 5.076 4.527 0.000 0.000 0.336 22 F C -0.778 175.047 175.800 0.042 0.000 1.123 22 F CA -0.816 57.204 58.000 0.033 0.000 0.964 22 F CB 0.950 39.980 39.000 0.050 0.000 1.136 22 F HN 0.365 nan 8.300 nan 0.000 0.447 23 I N 4.709 124.871 120.570 -0.680 0.000 2.569 23 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 23 I C -0.972 174.788 176.117 -0.595 0.000 1.088 23 I CA -0.721 60.313 61.300 -0.442 0.000 1.047 23 I CB 2.223 40.104 38.000 -0.198 0.000 1.237 23 I HN 0.518 nan 8.210 nan 0.000 0.421 24 S N 5.349 120.874 115.700 -0.292 0.000 2.561 24 S HA 0.756 5.226 4.470 -0.000 0.000 0.303 24 S C -1.043 173.639 174.600 0.137 0.000 1.110 24 S CA -0.440 57.702 58.200 -0.097 0.000 1.034 24 S CB 1.285 64.472 63.200 -0.022 0.000 1.010 24 S HN 0.312 nan 8.310 nan 0.000 0.482 25 V N 3.871 123.903 119.914 0.197 0.000 2.540 25 V HA 0.761 4.881 4.120 -0.000 0.000 0.302 25 V C 0.721 176.859 176.094 0.074 0.000 1.035 25 V CA -0.682 61.668 62.300 0.084 0.000 0.873 25 V CB 1.647 33.479 31.823 0.014 0.000 0.992 25 V HN 0.943 nan 8.190 nan 0.000 0.428 26 G N 2.827 111.473 108.800 -0.256 0.000 2.379 26 G HA2 0.669 4.629 3.960 -0.000 0.000 0.327 26 G HA3 0.669 4.629 3.960 -0.000 0.000 0.327 26 G C -1.648 173.083 174.900 -0.282 0.000 1.145 26 G CA -0.285 44.511 45.100 -0.506 0.000 0.905 26 G HN 0.470 nan 8.290 nan 0.000 0.466 27 Y N 0.341 120.691 120.300 0.084 0.000 2.499 27 Y HA 0.559 5.108 4.550 -0.002 0.000 0.347 27 Y C -0.166 175.790 175.900 0.094 0.000 0.987 27 Y CA -0.941 57.258 58.100 0.165 0.000 1.044 27 Y CB 2.927 41.347 38.460 -0.066 0.000 1.245 27 Y HN 0.344 nan 8.280 nan 0.000 0.461 28 V N 2.698 122.717 119.914 0.175 0.000 2.409 28 V HA 0.265 4.384 4.120 -0.000 0.000 0.290 28 V C -1.039 175.118 176.094 0.105 0.000 1.017 28 V CA -1.110 61.193 62.300 0.006 0.000 0.841 28 V CB 1.192 32.894 31.823 -0.202 0.000 1.003 28 V HN 0.905 nan 8.190 nan 0.000 0.426 29 D N 4.066 124.535 120.400 0.115 0.000 2.699 29 D HA -0.196 4.444 4.640 -0.000 0.000 0.239 29 D C 0.648 177.019 176.300 0.119 0.000 1.136 29 D CA 1.255 55.325 54.000 0.117 0.000 0.668 29 D CB -1.192 39.664 40.800 0.094 0.000 1.060 29 D HN 0.941 nan 8.370 nan 0.000 0.429 30 N N -2.372 116.396 118.700 0.114 0.000 2.753 30 N HA -0.201 4.539 4.740 -0.000 0.000 0.251 30 N C -0.817 174.850 175.510 0.262 0.000 1.097 30 N CA 1.779 54.876 53.050 0.078 0.000 0.786 30 N CB -0.843 37.639 38.487 -0.008 0.000 1.137 30 N HN 0.374 nan 8.380 nan 0.000 0.566 31 T N 0.316 115.071 114.554 0.335 0.000 2.786 31 T HA 0.215 4.564 4.350 -0.000 0.000 0.283 31 T C -0.134 174.725 174.700 0.265 0.000 0.992 31 T CA -0.614 61.684 62.100 0.330 0.000 0.954 31 T CB 1.710 70.766 68.868 0.314 0.000 0.934 31 T HN 0.139 nan 8.240 nan 0.000 0.440 32 E N 2.677 122.911 120.200 0.056 0.000 2.417 32 E HA 0.104 4.454 4.350 -0.000 0.000 0.261 32 E C 0.043 176.616 176.600 -0.046 0.000 1.000 32 E CA -0.046 56.163 56.400 -0.319 0.000 0.919 32 E CB 0.271 29.740 29.700 -0.384 0.000 0.955 32 E HN 0.683 nan 8.360 nan 0.000 0.455 33 F N 3.908 123.672 119.950 -0.310 0.000 2.789 33 F HA 0.246 4.773 4.527 -0.000 0.000 0.320 33 F C -0.452 175.191 175.800 -0.260 0.000 1.079 33 F CA -0.325 57.470 58.000 -0.341 0.000 1.205 33 F CB 0.215 38.948 39.000 -0.445 0.000 1.046 33 F HN 0.119 nan 8.300 nan 0.000 0.586 34 V N -0.467 118.951 119.914 -0.826 0.000 3.012 34 V HA 0.730 4.850 4.120 -0.000 0.000 0.307 34 V C -1.031 174.964 176.094 -0.165 0.000 1.166 34 V CA -1.151 60.871 62.300 -0.464 0.000 0.974 34 V CB 1.922 33.344 31.823 -0.668 0.000 1.040 34 V HN 0.484 nan 8.190 nan 0.000 0.428 35 R N 2.576 123.156 120.500 0.133 0.000 2.566 35 R HA 0.659 4.999 4.340 -0.000 0.000 0.271 35 R C -2.597 173.809 176.300 0.176 0.000 1.071 35 R CA -0.562 55.623 56.100 0.141 0.000 0.915 35 R CB 2.368 32.649 30.300 -0.031 0.000 1.228 35 R HN 0.940 nan 8.270 nan 0.000 0.449 36 F N 3.875 123.719 119.950 -0.177 0.000 2.493 36 F HA 0.439 4.966 4.527 0.001 0.000 0.329 36 F C -1.334 174.335 175.800 -0.218 0.000 1.126 36 F CA -0.551 57.220 58.000 -0.381 0.000 0.937 36 F CB 1.661 40.106 39.000 -0.925 0.000 1.146 36 F HN 0.458 nan 8.300 nan 0.000 0.442 37 D N 3.312 123.285 120.400 -0.712 0.000 2.593 37 D HA 0.148 4.788 4.640 -0.000 0.000 0.251 37 D C 0.545 176.452 176.300 -0.654 0.000 1.140 37 D CA -0.125 53.590 54.000 -0.475 0.000 0.855 37 D CB 2.157 42.793 40.800 -0.273 0.000 1.267 37 D HN 0.578 nan 8.370 nan 0.000 0.532 38 S N 2.335 117.814 115.700 -0.369 0.000 2.507 38 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 38 S C 0.746 175.256 174.600 -0.149 0.000 0.988 38 S CA 0.324 58.397 58.200 -0.210 0.000 0.944 38 S CB -0.025 63.248 63.200 0.123 0.000 0.762 38 S HN 0.337 nan 8.310 nan 0.000 0.526 39 D N 2.244 122.555 120.400 -0.148 0.000 2.977 39 D HA 0.606 5.246 4.640 -0.000 0.000 0.241 39 D C -0.026 176.204 176.300 -0.116 0.000 1.206 39 D CA 0.279 54.219 54.000 -0.101 0.000 0.902 39 D CB -0.031 40.722 40.800 -0.078 0.000 1.131 39 D HN 0.588 nan 8.370 nan 0.000 0.447 40 A N -0.242 122.498 122.820 -0.133 0.000 2.515 40 A HA 0.359 4.678 4.320 -0.000 0.000 0.296 40 A C 1.032 178.564 177.584 -0.085 0.000 1.094 40 A CA -0.684 51.283 52.037 -0.118 0.000 0.718 40 A CB 1.352 20.257 19.000 -0.159 0.000 1.307 40 A HN 0.140 nan 8.150 nan 0.000 0.408 41 E N 0.239 120.400 120.200 -0.064 0.000 2.160 41 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 41 E C 0.135 176.712 176.600 -0.039 0.000 0.991 41 E CA 1.623 57.996 56.400 -0.044 0.000 0.810 41 E CB 0.038 29.716 29.700 -0.036 0.000 0.742 41 E HN 0.554 nan 8.360 nan 0.000 0.466 42 N N 0.515 119.185 118.700 -0.050 0.000 2.725 42 N HA 0.167 4.907 4.740 -0.000 0.000 0.248 42 N C -2.804 172.671 175.510 -0.058 0.000 1.402 42 N CA -1.621 51.408 53.050 -0.034 0.000 0.766 42 N CB 1.202 39.677 38.487 -0.020 0.000 1.223 42 N HN -0.080 nan 8.380 nan 0.000 0.515 43 P HA 0.181 nan 4.420 nan 0.000 0.268 43 P C -0.805 176.460 177.300 -0.059 0.000 1.205 43 P CA 0.144 63.097 63.100 -0.245 0.000 0.771 43 P CB 0.928 32.367 31.700 -0.434 0.000 0.858 44 R N 1.068 121.509 120.500 -0.097 0.000 2.716 44 R HA 0.387 4.726 4.340 -0.000 0.000 0.271 44 R C -1.128 175.320 176.300 0.247 0.000 1.028 44 R CA -1.050 55.177 56.100 0.211 0.000 0.883 44 R CB 0.426 30.809 30.300 0.138 0.000 1.250 44 R HN 0.217 nan 8.270 nan 0.000 0.465 45 Y N 1.094 121.642 120.300 0.413 0.000 2.511 45 Y HA 0.108 4.658 4.550 -0.000 0.000 0.332 45 Y C 0.304 176.316 175.900 0.186 0.000 1.177 45 Y CA 0.651 58.973 58.100 0.370 0.000 1.422 45 Y CB 0.919 39.625 38.460 0.411 0.000 1.271 45 Y HN 0.364 nan 8.280 nan 0.000 0.550 46 E N 5.613 125.967 120.200 0.257 0.000 2.288 46 E HA 0.311 4.660 4.350 -0.000 0.000 0.268 46 E C -2.695 173.828 176.600 -0.128 0.000 0.885 46 E CA -2.170 54.152 56.400 -0.130 0.000 0.767 46 E CB 1.889 31.510 29.700 -0.132 0.000 1.220 46 E HN 0.309 nan 8.360 nan 0.000 0.427 47 P HA 0.243 nan 4.420 nan 0.000 0.275 47 P C 0.087 177.297 177.300 -0.150 0.000 1.228 47 P CA -0.285 62.724 63.100 -0.152 0.000 0.786 47 P CB 1.270 32.834 31.700 -0.227 0.000 0.927 48 R N 0.809 121.218 120.500 -0.152 0.000 2.469 48 R HA 0.402 4.742 4.340 -0.000 0.000 0.250 48 R C 0.318 176.526 176.300 -0.152 0.000 0.909 48 R CA -0.098 55.914 56.100 -0.146 0.000 1.050 48 R CB 0.516 30.723 30.300 -0.154 0.000 1.256 48 R HN 0.537 nan 8.270 nan 0.000 0.550 49 A N 1.246 123.916 122.820 -0.250 0.000 2.359 49 A HA 0.502 4.821 4.320 -0.000 0.000 0.303 49 A C 0.700 178.043 177.584 -0.402 0.000 1.066 49 A CA -0.640 51.194 52.037 -0.339 0.000 0.730 49 A CB 1.646 20.303 19.000 -0.572 0.000 1.211 49 A HN -0.153 nan 8.150 nan 0.000 0.439 50 R N 2.120 122.521 120.500 -0.165 0.000 2.133 50 R HA -0.205 4.135 4.340 -0.000 0.000 0.245 50 R C 1.929 178.226 176.300 -0.005 0.000 1.137 50 R CA 2.422 58.493 56.100 -0.049 0.000 0.947 50 R CB -0.603 29.729 30.300 0.053 0.000 0.865 50 R HN 1.014 nan 8.270 nan 0.000 0.437 51 W N -0.713 120.632 121.300 0.075 0.000 2.560 51 W HA -0.091 4.569 4.660 -0.000 0.000 0.252 51 W C 0.953 177.549 176.519 0.130 0.000 1.242 51 W CA 0.223 57.618 57.345 0.083 0.000 1.242 51 W CB -0.709 28.786 29.460 0.058 0.000 1.136 51 W HN -0.021 nan 8.180 nan 0.000 0.625 52 M N 1.257 120.737 119.600 -0.201 0.000 2.476 52 M HA -0.012 4.468 4.480 -0.000 0.000 0.262 52 M C 1.601 178.050 176.300 0.248 0.000 1.111 52 M CA 0.887 56.170 55.300 -0.029 0.000 1.127 52 M CB -0.812 31.712 32.600 -0.126 0.000 1.376 52 M HN 0.105 nan 8.290 nan 0.000 0.465 53 E N -0.027 120.274 120.200 0.167 0.000 2.515 53 E HA -0.172 4.178 4.350 -0.000 0.000 0.201 53 E C 1.423 178.154 176.600 0.218 0.000 1.071 53 E CA 0.398 56.914 56.400 0.193 0.000 0.880 53 E CB -0.145 29.595 29.700 0.067 0.000 0.828 53 E HN 0.614 nan 8.360 nan 0.000 0.540 54 Q N 0.486 120.411 119.800 0.209 0.000 2.435 54 Q HA -0.034 4.306 4.340 -0.000 0.000 0.207 54 Q C 0.306 176.404 176.000 0.164 0.000 0.956 54 Q CA 0.477 56.386 55.803 0.175 0.000 0.917 54 Q CB 0.355 29.201 28.738 0.180 0.000 0.997 54 Q HN 0.171 nan 8.270 nan 0.000 0.497 55 E N 0.359 120.673 120.200 0.190 0.000 2.366 55 E HA 0.214 4.563 4.350 -0.000 0.000 0.266 55 E C 0.024 176.787 176.600 0.272 0.000 1.051 55 E CA -0.044 56.409 56.400 0.088 0.000 0.884 55 E CB 0.958 30.462 29.700 -0.328 0.000 1.006 55 E HN 0.183 nan 8.360 nan 0.000 0.417 56 G N 1.872 110.797 108.800 0.210 0.000 2.537 56 G HA2 0.187 4.146 3.960 -0.000 0.000 0.273 56 G HA3 0.187 4.146 3.960 -0.000 0.000 0.273 56 G C -1.494 173.635 174.900 0.381 0.000 1.189 56 G CA -1.039 44.217 45.100 0.261 0.000 0.881 56 G HN 0.305 nan 8.290 nan 0.000 0.535 57 P HA -0.098 nan 4.420 nan 0.000 0.226 57 P C 0.741 178.224 177.300 0.305 0.000 1.146 57 P CA 1.013 64.344 63.100 0.384 0.000 0.773 57 P CB 0.465 32.301 31.700 0.227 0.000 0.772 58 E N -0.958 119.382 120.200 0.232 0.000 2.112 58 E HA -0.148 4.201 4.350 -0.000 0.000 0.190 58 E C 2.032 178.715 176.600 0.139 0.000 0.979 58 E CA 0.795 57.294 56.400 0.165 0.000 0.814 58 E CB -1.190 28.595 29.700 0.142 0.000 0.762 58 E HN 0.312 nan 8.360 nan 0.000 0.460 59 Y N -0.392 119.903 120.300 -0.009 0.000 2.145 59 Y HA -0.253 4.297 4.550 -0.001 0.000 0.286 59 Y C 1.518 177.259 175.900 -0.265 0.000 1.145 59 Y CA 1.715 59.700 58.100 -0.192 0.000 1.148 59 Y CB -0.391 37.853 38.460 -0.360 0.000 0.981 59 Y HN 0.060 nan 8.280 nan 0.000 0.507 60 W N 0.489 121.847 121.300 0.097 0.000 2.388 60 W HA -0.096 4.564 4.660 -0.000 0.000 0.294 60 W C 2.447 178.961 176.519 -0.007 0.000 1.212 60 W CA 1.256 58.610 57.345 0.015 0.000 1.271 60 W CB -0.538 29.007 29.460 0.142 0.000 1.126 60 W HN 0.113 nan 8.180 nan 0.000 0.535 61 E N 1.128 121.452 120.200 0.207 0.000 2.077 61 E HA -0.219 4.130 4.350 -0.000 0.000 0.193 61 E C 2.148 178.767 176.600 0.032 0.000 0.989 61 E CA 1.661 58.136 56.400 0.125 0.000 0.800 61 E CB -0.274 29.492 29.700 0.110 0.000 0.746 61 E HN 0.194 nan 8.360 nan 0.000 0.452 62 R N 0.103 120.577 120.500 -0.044 0.000 2.062 62 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 62 R C 2.058 178.257 176.300 -0.168 0.000 1.136 62 R CA 1.627 57.664 56.100 -0.106 0.000 0.948 62 R CB -0.159 30.063 30.300 -0.131 0.000 0.845 62 R HN 0.084 nan 8.270 nan 0.000 0.430 63 E N 0.045 120.062 120.200 -0.305 0.000 2.085 63 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 63 E C 2.015 178.684 176.600 0.116 0.000 0.994 63 E CA 1.837 58.079 56.400 -0.263 0.000 0.801 63 E CB -0.494 28.811 29.700 -0.658 0.000 0.743 63 E HN 0.402 nan 8.360 nan 0.000 0.453 64 T N 1.947 116.604 114.554 0.171 0.000 2.684 64 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 64 T C 1.785 176.438 174.700 -0.078 0.000 1.036 64 T CA 1.195 63.364 62.100 0.115 0.000 1.148 64 T CB -0.076 68.912 68.868 0.199 0.000 0.863 64 T HN 0.092 nan 8.240 nan 0.000 0.436 65 Q N 0.745 120.515 119.800 -0.050 0.000 2.167 65 Q HA -0.013 4.327 4.340 -0.000 0.000 0.202 65 Q C 2.260 178.172 176.000 -0.146 0.000 0.970 65 Q CA 1.132 56.884 55.803 -0.085 0.000 0.855 65 Q CB -0.299 28.410 28.738 -0.050 0.000 0.911 65 Q HN 0.500 nan 8.270 nan 0.000 0.438 66 K N 0.224 120.536 120.400 -0.147 0.000 2.097 66 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 66 K C 1.919 178.373 176.600 -0.243 0.000 1.050 66 K CA 0.994 57.180 56.287 -0.167 0.000 0.938 66 K CB 0.055 32.459 32.500 -0.160 0.000 0.718 66 K HN 0.121 nan 8.250 nan 0.000 0.442 67 A N 1.347 123.957 122.820 -0.351 0.000 1.929 67 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 67 A C 1.818 178.923 177.584 -0.798 0.000 1.176 67 A CA 1.251 52.898 52.037 -0.650 0.000 0.628 67 A CB -0.219 17.969 19.000 -1.354 0.000 0.816 67 A HN 0.245 nan 8.150 nan 0.000 0.444 68 K N -0.588 119.440 120.400 -0.621 0.000 2.147 68 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 68 K C 2.058 178.454 176.600 -0.341 0.000 1.049 68 K CA 0.992 57.039 56.287 -0.401 0.000 0.936 68 K CB -0.337 32.056 32.500 -0.178 0.000 0.722 68 K HN 0.471 nan 8.250 nan 0.000 0.446 69 G N 1.532 110.164 108.800 -0.280 0.000 2.402 69 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.216 69 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.216 69 G C 1.324 176.096 174.900 -0.213 0.000 1.162 69 G CA 0.552 45.535 45.100 -0.195 0.000 0.777 69 G HN 0.196 nan 8.290 nan 0.000 0.539 70 N N 0.521 119.048 118.700 -0.289 0.000 2.188 70 N HA -0.071 4.668 4.740 -0.000 0.000 0.184 70 N C 1.998 177.200 175.510 -0.513 0.000 1.018 70 N CA 1.001 53.914 53.050 -0.228 0.000 0.858 70 N CB -0.307 38.079 38.487 -0.167 0.000 0.989 70 N HN 0.573 nan 8.380 nan 0.000 0.426 71 E N 0.692 120.228 120.200 -1.106 0.000 2.085 71 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 71 E C 1.451 177.817 176.600 -0.391 0.000 0.994 71 E CA 1.018 56.646 56.400 -1.286 0.000 0.801 71 E CB 0.227 29.315 29.700 -1.020 0.000 0.743 71 E HN 0.241 nan 8.360 nan 0.000 0.453 72 Q N 0.162 119.813 119.800 -0.248 0.000 2.046 72 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 72 Q C 2.416 178.413 176.000 -0.004 0.000 0.975 72 Q CA 1.313 57.060 55.803 -0.093 0.000 0.836 72 Q CB -0.427 28.261 28.738 -0.083 0.000 0.896 72 Q HN 0.174 nan 8.270 nan 0.000 0.428 73 S N 0.610 116.333 115.700 0.037 0.000 2.359 73 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 73 S C 1.778 176.480 174.600 0.169 0.000 1.035 73 S CA 1.069 59.335 58.200 0.110 0.000 1.018 73 S CB -0.409 62.893 63.200 0.170 0.000 0.876 73 S HN 0.323 nan 8.310 nan 0.000 0.448 74 F N 1.390 121.344 119.950 0.006 0.000 2.216 74 F HA -0.061 4.465 4.527 -0.001 0.000 0.300 74 F C 2.612 178.447 175.800 0.057 0.000 1.085 74 F CA 0.980 59.035 58.000 0.091 0.000 1.326 74 F CB -0.133 38.997 39.000 0.217 0.000 1.027 74 F HN 0.089 nan 8.300 nan 0.000 0.497 75 R N 0.498 121.111 120.500 0.188 0.000 2.073 75 R HA -0.150 4.189 4.340 -0.000 0.000 0.234 75 R C 2.023 178.352 176.300 0.047 0.000 1.134 75 R CA 1.774 57.936 56.100 0.103 0.000 0.952 75 R CB -0.525 29.805 30.300 0.050 0.000 0.850 75 R HN 0.146 nan 8.270 nan 0.000 0.433 76 V N 1.693 121.618 119.914 0.019 0.000 2.307 76 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 76 V C 1.764 177.810 176.094 -0.079 0.000 1.045 76 V CA 2.059 64.341 62.300 -0.029 0.000 1.024 76 V CB -0.531 31.274 31.823 -0.030 0.000 0.651 76 V HN 0.383 nan 8.190 nan 0.000 0.449 77 D N 0.289 120.634 120.400 -0.091 0.000 2.149 77 D HA -0.166 4.473 4.640 -0.000 0.000 0.198 77 D C 2.153 178.335 176.300 -0.197 0.000 0.990 77 D CA 1.274 55.159 54.000 -0.192 0.000 0.839 77 D CB -0.252 40.395 40.800 -0.254 0.000 0.948 77 D HN 0.353 nan 8.370 nan 0.000 0.460 78 L N 0.451 121.634 121.223 -0.067 0.000 2.042 78 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 78 L C 2.711 179.545 176.870 -0.061 0.000 1.076 78 L CA 1.185 56.024 54.840 -0.001 0.000 0.749 78 L CB -0.245 41.880 42.059 0.109 0.000 0.893 78 L HN -0.045 nan 8.230 nan 0.000 0.432 79 R N -0.752 119.706 120.500 -0.070 0.000 2.073 79 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 79 R C 2.292 178.478 176.300 -0.190 0.000 1.134 79 R CA 1.900 57.948 56.100 -0.088 0.000 0.952 79 R CB -0.741 29.520 30.300 -0.066 0.000 0.850 79 R HN 0.336 nan 8.270 nan 0.000 0.433 80 T N 1.923 116.305 114.554 -0.287 0.000 2.720 80 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 80 T C 1.877 176.132 174.700 -0.742 0.000 1.037 80 T CA 1.172 62.963 62.100 -0.515 0.000 1.144 80 T CB -0.164 68.351 68.868 -0.588 0.000 0.864 80 T HN 0.155 nan 8.240 nan 0.000 0.444 81 L N 0.371 121.230 121.223 -0.605 0.000 2.201 81 L HA 0.014 4.354 4.340 -0.000 0.000 0.212 81 L C 2.405 179.134 176.870 -0.235 0.000 1.105 81 L CA 0.755 55.261 54.840 -0.556 0.000 0.775 81 L CB -0.598 40.969 42.059 -0.821 0.000 0.913 81 L HN 0.271 nan 8.230 nan 0.000 0.440 82 L N -0.421 120.698 121.223 -0.173 0.000 2.083 82 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 82 L C 2.623 179.473 176.870 -0.033 0.000 1.083 82 L CA 1.370 56.173 54.840 -0.061 0.000 0.752 82 L CB -1.069 40.972 42.059 -0.031 0.000 0.899 82 L HN 0.328 nan 8.230 nan 0.000 0.433 83 G N -1.060 107.676 108.800 -0.107 0.000 2.404 83 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.214 83 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.214 83 G C 1.318 176.240 174.900 0.038 0.000 1.189 83 G CA 0.248 45.319 45.100 -0.049 0.000 0.789 83 G HN 0.164 nan 8.290 nan 0.000 0.533 84 Y N 0.037 120.225 120.300 -0.187 0.000 2.193 84 Y HA -0.099 4.451 4.550 -0.000 0.000 0.285 84 Y C 2.106 177.778 175.900 -0.380 0.000 1.166 84 Y CA 0.321 58.222 58.100 -0.333 0.000 1.181 84 Y CB -0.805 37.348 38.460 -0.511 0.000 0.976 84 Y HN 0.331 nan 8.280 nan 0.000 0.520 85 Y N -0.578 119.765 120.300 0.071 0.000 2.485 85 Y HA 0.158 4.708 4.550 0.001 0.000 0.260 85 Y C 0.778 176.697 175.900 0.032 0.000 1.173 85 Y CA -0.466 57.663 58.100 0.048 0.000 1.252 85 Y CB -0.420 38.078 38.460 0.063 0.000 1.123 85 Y HN 0.070 nan 8.280 nan 0.000 0.524 86 N N 1.860 120.638 118.700 0.129 0.000 2.667 86 N HA -0.238 4.502 4.740 -0.000 0.000 0.263 86 N C -1.038 174.530 175.510 0.098 0.000 1.038 86 N CA 0.584 53.686 53.050 0.086 0.000 0.749 86 N CB -0.679 37.849 38.487 0.068 0.000 0.892 86 N HN 0.512 nan 8.380 nan 0.000 0.546 87 Q N -0.191 119.663 119.800 0.090 0.000 2.351 87 Q HA 0.555 4.895 4.340 -0.000 0.000 0.273 87 Q C 0.057 176.111 176.000 0.091 0.000 1.077 87 Q CA -0.747 55.113 55.803 0.094 0.000 0.843 87 Q CB 1.484 30.256 28.738 0.057 0.000 1.367 87 Q HN 0.526 nan 8.270 nan 0.000 0.449 88 S N 0.093 115.861 115.700 0.114 0.000 2.614 88 S HA 0.202 4.672 4.470 -0.000 0.000 0.265 88 S C 0.381 175.048 174.600 0.113 0.000 1.303 88 S CA -0.614 57.642 58.200 0.093 0.000 1.000 88 S CB 0.879 64.125 63.200 0.076 0.000 0.935 88 S HN 0.577 nan 8.310 nan 0.000 0.551 89 K N 0.498 120.945 120.400 0.077 0.000 2.487 89 K HA 0.124 4.443 4.320 -0.000 0.000 0.192 89 K C 1.526 178.166 176.600 0.068 0.000 1.027 89 K CA 0.457 56.790 56.287 0.076 0.000 1.054 89 K CB -0.210 32.318 32.500 0.047 0.000 0.824 89 K HN 0.814 nan 8.250 nan 0.000 0.510 90 G N 0.751 109.587 108.800 0.060 0.000 3.088 90 G HA2 0.062 4.021 3.960 -0.000 0.000 0.217 90 G HA3 0.062 4.021 3.960 -0.000 0.000 0.217 90 G C 0.455 175.362 174.900 0.012 0.000 1.159 90 G CA -0.157 44.963 45.100 0.033 0.000 0.760 90 G HN 0.253 nan 8.290 nan 0.000 0.550 91 G N -0.310 108.501 108.800 0.020 0.000 2.434 91 G HA2 0.439 4.399 3.960 -0.000 0.000 0.330 91 G HA3 0.439 4.399 3.960 -0.000 0.000 0.330 91 G C -0.558 174.207 174.900 -0.226 0.000 1.155 91 G CA -0.234 44.801 45.100 -0.107 0.000 0.917 91 G HN 0.156 nan 8.290 nan 0.000 0.493 92 S N -0.102 115.396 115.700 -0.337 0.000 2.499 92 S HA 0.543 5.013 4.470 -0.000 0.000 0.279 92 S C -0.516 173.744 174.600 -0.568 0.000 1.219 92 S CA -0.708 57.319 58.200 -0.288 0.000 1.062 92 S CB 0.202 63.306 63.200 -0.159 0.000 0.978 92 S HN 0.561 nan 8.310 nan 0.000 0.489 93 H N 1.850 120.902 119.070 -0.031 0.000 2.894 93 H HA 0.498 5.056 4.556 0.002 0.000 0.368 93 H C -0.698 174.592 175.328 -0.063 0.000 1.181 93 H CA -0.572 55.409 56.048 -0.112 0.000 1.146 93 H CB 1.934 31.648 29.762 -0.080 0.000 1.839 93 H HN 0.532 nan 8.280 nan 0.000 0.557 94 T N 2.266 116.808 114.554 -0.020 0.000 2.861 94 T HA 0.513 4.863 4.350 -0.000 0.000 0.287 94 T C 0.229 174.995 174.700 0.109 0.000 1.003 94 T CA -0.579 61.548 62.100 0.046 0.000 0.977 94 T CB 1.172 70.042 68.868 0.003 0.000 0.996 94 T HN 0.290 nan 8.240 nan 0.000 0.448 95 I N 2.820 123.526 120.570 0.226 0.000 2.436 95 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 95 I C -0.264 176.021 176.117 0.280 0.000 1.010 95 I CA -0.730 60.738 61.300 0.279 0.000 1.098 95 I CB 1.988 40.142 38.000 0.257 0.000 1.266 95 I HN 0.438 nan 8.210 nan 0.000 0.434 96 Q N 4.659 124.586 119.800 0.212 0.000 2.394 96 Q HA 0.783 5.123 4.340 -0.000 0.000 0.273 96 Q C -1.511 174.515 176.000 0.043 0.000 1.089 96 Q CA -0.840 55.048 55.803 0.143 0.000 0.812 96 Q CB 3.669 32.452 28.738 0.076 0.000 1.353 96 Q HN 0.374 nan 8.270 nan 0.000 0.438 97 V N 2.275 122.169 119.914 -0.033 0.000 2.888 97 V HA 0.528 4.648 4.120 -0.000 0.000 0.309 97 V C -1.001 174.984 176.094 -0.182 0.000 1.114 97 V CA -0.616 61.556 62.300 -0.214 0.000 0.940 97 V CB 2.155 33.803 31.823 -0.291 0.000 1.021 97 V HN 0.668 nan 8.190 nan 0.000 0.426 98 I N 2.921 123.367 120.570 -0.207 0.000 2.411 98 I HA 0.524 4.694 4.170 -0.000 0.000 0.284 98 I C -0.318 175.806 176.117 0.012 0.000 1.012 98 I CA -0.102 61.023 61.300 -0.291 0.000 1.119 98 I CB 1.885 39.553 38.000 -0.553 0.000 1.261 98 I HN 0.620 nan 8.210 nan 0.000 0.448 99 S N 4.304 120.110 115.700 0.178 0.000 2.561 99 S HA 0.948 5.418 4.470 -0.000 0.000 0.303 99 S C -0.372 174.520 174.600 0.487 0.000 1.110 99 S CA -0.265 58.133 58.200 0.330 0.000 1.034 99 S CB 1.582 64.954 63.200 0.288 0.000 1.010 99 S HN 0.941 nan 8.310 nan 0.000 0.482 100 G N 1.571 110.691 108.800 0.532 0.000 2.321 100 G HA2 0.482 4.441 3.960 -0.000 0.000 0.296 100 G HA3 0.482 4.441 3.960 -0.000 0.000 0.296 100 G C -1.000 174.186 174.900 0.477 0.000 1.287 100 G CA 0.051 45.480 45.100 0.548 0.000 0.846 100 G HN 1.606 nan 8.290 nan 0.000 0.508 101 c N -1.440 117.387 118.600 0.378 0.000 3.090 101 c HA 0.924 5.494 4.570 -0.000 0.000 0.305 101 c C -0.732 173.499 174.090 0.234 0.000 1.292 101 c CA -0.920 55.532 56.329 0.205 0.000 1.482 101 c CB 1.459 44.025 42.510 0.092 0.000 1.897 101 c HN 1.089 nan 8.230 nan 0.000 0.469 102 E N 0.960 121.237 120.200 0.128 0.000 2.234 102 E HA 0.686 5.036 4.350 -0.000 0.000 0.266 102 E C -0.715 175.917 176.600 0.055 0.000 0.877 102 E CA -0.537 55.946 56.400 0.139 0.000 0.758 102 E CB 2.160 31.963 29.700 0.171 0.000 1.170 102 E HN 0.983 nan 8.360 nan 0.000 0.415 103 V N 0.891 120.840 119.914 0.057 0.000 3.019 103 V HA 0.892 5.012 4.120 -0.000 0.000 0.317 103 V C 0.450 176.528 176.094 -0.026 0.000 1.094 103 V CA -0.375 61.936 62.300 0.019 0.000 1.000 103 V CB 1.392 33.240 31.823 0.041 0.000 1.060 103 V HN 0.679 nan 8.190 nan 0.000 0.443 104 G N 0.512 109.289 108.800 -0.039 0.000 2.543 104 G HA2 0.413 4.373 3.960 -0.000 0.000 0.290 104 G HA3 0.413 4.373 3.960 -0.000 0.000 0.290 104 G C 0.667 175.517 174.900 -0.083 0.000 1.310 104 G CA 0.079 45.136 45.100 -0.071 0.000 1.025 104 G HN 0.937 nan 8.290 nan 0.000 0.502 105 S N -0.279 115.365 115.700 -0.092 0.000 2.515 105 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 105 S C 1.579 176.168 174.600 -0.019 0.000 0.987 105 S CA 1.438 59.599 58.200 -0.065 0.000 0.936 105 S CB -0.143 63.020 63.200 -0.061 0.000 0.766 105 S HN 0.748 nan 8.310 nan 0.000 0.528 106 D N -0.183 120.204 120.400 -0.022 0.000 2.339 106 D HA 0.286 4.926 4.640 -0.000 0.000 0.217 106 D C 1.241 177.536 176.300 -0.009 0.000 1.050 106 D CA 0.618 54.609 54.000 -0.015 0.000 0.856 106 D CB -0.411 40.377 40.800 -0.019 0.000 0.922 106 D HN 0.269 nan 8.370 nan 0.000 0.518 107 G N 0.030 108.830 108.800 -0.001 0.000 2.176 107 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.253 107 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.253 107 G C 0.189 175.087 174.900 -0.005 0.000 0.979 107 G CA -0.202 44.901 45.100 0.005 0.000 0.641 107 G HN 0.386 nan 8.290 nan 0.000 0.530 108 R N -0.516 119.977 120.500 -0.012 0.000 2.536 108 R HA 0.591 4.930 4.340 -0.000 0.000 0.279 108 R C 0.177 176.467 176.300 -0.017 0.000 1.001 108 R CA -1.001 55.089 56.100 -0.017 0.000 1.027 108 R CB 1.404 31.691 30.300 -0.021 0.000 1.096 108 R HN 0.227 nan 8.270 nan 0.000 0.502 109 L N 2.527 123.737 121.223 -0.021 0.000 2.499 109 L HA -0.013 4.327 4.340 -0.000 0.000 0.273 109 L C 0.526 177.374 176.870 -0.037 0.000 1.195 109 L CA 0.840 55.664 54.840 -0.027 0.000 0.882 109 L CB 0.292 42.329 42.059 -0.036 0.000 1.133 109 L HN 0.659 nan 8.230 nan 0.000 0.483 110 L N 4.931 126.129 121.223 -0.041 0.000 2.515 110 L HA 0.304 4.643 4.340 -0.000 0.000 0.223 110 L C 0.283 177.105 176.870 -0.081 0.000 1.079 110 L CA -0.071 54.740 54.840 -0.048 0.000 0.857 110 L CB -0.089 41.951 42.059 -0.033 0.000 1.050 110 L HN 0.804 nan 8.230 nan 0.000 0.476 111 R N -1.300 119.123 120.500 -0.128 0.000 3.329 111 R HA 0.455 4.795 4.340 -0.000 0.000 0.251 111 R C -1.103 174.961 176.300 -0.394 0.000 1.023 111 R CA -0.598 55.358 56.100 -0.240 0.000 1.009 111 R CB 0.102 30.243 30.300 -0.264 0.000 1.250 111 R HN -0.114 nan 8.270 nan 0.000 0.518 112 G N 1.626 110.191 108.800 -0.392 0.000 2.453 112 G HA2 0.692 4.652 3.960 -0.000 0.000 0.323 112 G HA3 0.692 4.652 3.960 -0.000 0.000 0.323 112 G C -1.527 173.126 174.900 -0.413 0.000 1.198 112 G CA -0.751 44.147 45.100 -0.337 0.000 0.959 112 G HN 0.384 nan 8.290 nan 0.000 0.482 113 Y N -0.607 119.769 120.300 0.127 0.000 2.562 113 Y HA 0.685 5.236 4.550 0.001 0.000 0.343 113 Y C 0.222 176.227 175.900 0.176 0.000 1.025 113 Y CA -1.011 57.168 58.100 0.132 0.000 1.082 113 Y CB 2.893 41.426 38.460 0.122 0.000 1.264 113 Y HN 0.467 nan 8.280 nan 0.000 0.478 114 Q N 2.248 122.265 119.800 0.362 0.000 3.793 114 Q HA 0.179 4.519 4.340 -0.000 0.000 0.167 114 Q C -1.982 174.286 176.000 0.446 0.000 0.828 114 Q CA -0.435 55.589 55.803 0.369 0.000 0.847 114 Q CB 0.562 29.527 28.738 0.379 0.000 1.498 114 Q HN 0.727 nan 8.270 nan 0.000 0.471 115 Q N 1.157 121.158 119.800 0.334 0.000 2.353 115 Q HA 0.623 4.963 4.340 -0.000 0.000 0.268 115 Q C -1.065 175.113 176.000 0.296 0.000 1.045 115 Q CA -0.908 55.114 55.803 0.365 0.000 0.811 115 Q CB 1.928 30.808 28.738 0.237 0.000 1.305 115 Q HN 0.318 nan 8.270 nan 0.000 0.447 116 Y N 0.335 120.810 120.300 0.291 0.000 2.528 116 Y HA 0.787 5.337 4.550 -0.000 0.000 0.335 116 Y C -0.318 175.740 175.900 0.264 0.000 1.093 116 Y CA -0.628 57.638 58.100 0.277 0.000 1.134 116 Y CB 2.594 41.261 38.460 0.345 0.000 1.253 116 Y HN 0.890 nan 8.280 nan 0.000 0.478 117 A N 1.577 124.621 122.820 0.373 0.000 2.520 117 A HA 0.615 4.935 4.320 -0.000 0.000 0.298 117 A C -2.503 175.259 177.584 0.297 0.000 1.051 117 A CA -0.606 51.613 52.037 0.303 0.000 0.690 117 A CB 1.005 20.110 19.000 0.175 0.000 1.281 117 A HN 0.596 nan 8.150 nan 0.000 0.402 118 Y N 1.628 121.996 120.300 0.115 0.000 2.341 118 Y HA 0.449 5.000 4.550 0.002 0.000 0.338 118 Y C -0.126 175.778 175.900 0.007 0.000 0.965 118 Y CA -0.861 57.244 58.100 0.009 0.000 1.108 118 Y CB 1.126 39.544 38.460 -0.070 0.000 1.180 118 Y HN 0.878 nan 8.280 nan 0.000 0.458 119 D N 4.598 124.757 120.400 -0.402 0.000 2.686 119 D HA -0.189 4.451 4.640 -0.000 0.000 0.235 119 D C 1.185 177.414 176.300 -0.117 0.000 1.160 119 D CA 1.903 55.714 54.000 -0.316 0.000 0.645 119 D CB -1.098 39.430 40.800 -0.453 0.000 1.039 119 D HN 1.222 nan 8.370 nan 0.000 0.423 120 G N -1.806 106.973 108.800 -0.035 0.000 2.162 120 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.260 120 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.260 120 G C 0.454 175.376 174.900 0.037 0.000 0.976 120 G CA 0.457 45.561 45.100 0.007 0.000 0.655 120 G HN 0.634 nan 8.290 nan 0.000 0.533 121 C N 1.109 120.448 119.300 0.065 0.000 2.455 121 C HA 0.567 5.027 4.460 -0.000 0.000 0.320 121 C C 0.252 175.346 174.990 0.172 0.000 1.226 121 C CA -1.453 57.625 59.018 0.100 0.000 1.569 121 C CB 1.418 29.211 27.740 0.089 0.000 2.200 121 C HN 0.465 nan 8.230 nan 0.000 0.491 122 D N 0.679 121.173 120.400 0.157 0.000 2.571 122 D HA -0.033 4.607 4.640 -0.000 0.000 0.231 122 D C -0.054 176.407 176.300 0.267 0.000 1.133 122 D CA 0.805 54.924 54.000 0.198 0.000 0.862 122 D CB 0.786 41.673 40.800 0.144 0.000 1.179 122 D HN 0.755 nan 8.370 nan 0.000 0.474 123 Y N 2.604 123.012 120.300 0.180 0.000 2.740 123 Y HA 0.371 4.921 4.550 0.000 0.000 0.257 123 Y C 0.191 176.154 175.900 0.105 0.000 1.064 123 Y CA 0.096 58.291 58.100 0.158 0.000 1.351 123 Y CB 0.722 39.297 38.460 0.191 0.000 1.439 123 Y HN 0.420 nan 8.280 nan 0.000 0.488 124 I N 0.584 121.272 120.570 0.197 0.000 2.841 124 I HA 0.652 4.822 4.170 -0.000 0.000 0.298 124 I C -1.896 174.465 176.117 0.407 0.000 1.304 124 I CA -0.989 60.385 61.300 0.123 0.000 1.019 124 I CB 2.106 40.032 38.000 -0.124 0.000 1.282 124 I HN 0.182 nan 8.210 nan 0.000 0.432 125 A N 5.663 128.750 122.820 0.446 0.000 2.549 125 A HA 0.672 4.992 4.320 -0.000 0.000 0.297 125 A C -1.998 175.878 177.584 0.488 0.000 1.061 125 A CA -0.509 51.819 52.037 0.486 0.000 0.690 125 A CB 1.736 20.920 19.000 0.306 0.000 1.287 125 A HN 0.616 nan 8.150 nan 0.000 0.402 126 L N 1.661 123.077 121.223 0.321 0.000 2.331 126 L HA 0.354 4.693 4.340 -0.000 0.000 0.278 126 L C 0.257 177.070 176.870 -0.094 0.000 1.106 126 L CA 0.138 54.862 54.840 -0.192 0.000 0.824 126 L CB 0.171 41.987 42.059 -0.405 0.000 1.142 126 L HN 0.786 nan 8.230 nan 0.000 0.443 127 N N 2.631 121.236 118.700 -0.159 0.000 2.399 127 N HA 0.010 4.749 4.740 -0.000 0.000 0.250 127 N C 0.451 175.903 175.510 -0.097 0.000 1.272 127 N CA -0.296 52.707 53.050 -0.078 0.000 0.928 127 N CB 0.556 39.000 38.487 -0.072 0.000 1.158 127 N HN 0.635 nan 8.380 nan 0.000 0.463 128 E N 0.528 120.692 120.200 -0.060 0.000 2.171 128 E HA -0.234 4.115 4.350 -0.000 0.000 0.197 128 E C 0.943 177.492 176.600 -0.086 0.000 0.997 128 E CA 1.327 57.683 56.400 -0.073 0.000 0.810 128 E CB -0.209 29.461 29.700 -0.049 0.000 0.738 128 E HN 0.645 nan 8.360 nan 0.000 0.467 129 D N 0.325 120.676 120.400 -0.082 0.000 2.350 129 D HA -0.165 4.475 4.640 -0.000 0.000 0.216 129 D C 0.547 176.785 176.300 -0.103 0.000 0.968 129 D CA 0.322 54.275 54.000 -0.079 0.000 0.894 129 D CB -0.258 40.502 40.800 -0.066 0.000 0.909 129 D HN 0.221 nan 8.370 nan 0.000 0.520 130 L N -1.717 119.418 121.223 -0.147 0.000 3.865 130 L HA -0.297 4.042 4.340 -0.000 0.000 0.408 130 L C 0.869 177.618 176.870 -0.201 0.000 1.209 130 L CA 0.763 55.494 54.840 -0.182 0.000 0.940 130 L CB -1.732 40.259 42.059 -0.114 0.000 1.971 130 L HN 0.210 nan 8.230 nan 0.000 0.899 131 K N -1.462 118.801 120.400 -0.228 0.000 2.603 131 K HA 0.159 4.479 4.320 -0.000 0.000 0.205 131 K C 0.826 177.288 176.600 -0.230 0.000 1.500 131 K CA 0.857 57.037 56.287 -0.177 0.000 1.059 131 K CB 1.037 33.488 32.500 -0.083 0.000 1.416 131 K HN 0.450 nan 8.250 nan 0.000 0.562 132 T N -1.500 112.896 114.554 -0.263 0.000 2.950 132 T HA 0.562 4.912 4.350 -0.000 0.000 0.288 132 T C -0.948 173.550 174.700 -0.337 0.000 1.035 132 T CA -0.779 61.212 62.100 -0.182 0.000 1.028 132 T CB 1.188 70.035 68.868 -0.035 0.000 1.109 132 T HN 0.076 nan 8.240 nan 0.000 0.514 133 W N -0.042 121.311 121.300 0.090 0.000 2.761 133 W HA 0.563 5.223 4.660 -0.001 0.000 0.340 133 W C -0.437 176.114 176.519 0.053 0.000 1.072 133 W CA -0.799 56.605 57.345 0.099 0.000 1.215 133 W CB 1.939 31.478 29.460 0.132 0.000 1.420 133 W HN 0.574 nan 8.180 nan 0.000 0.519 134 T N 2.626 117.357 114.554 0.296 0.000 2.788 134 T HA 0.606 4.955 4.350 -0.000 0.000 0.296 134 T C -0.115 174.645 174.700 0.100 0.000 1.009 134 T CA -0.421 61.772 62.100 0.156 0.000 0.949 134 T CB 0.500 69.439 68.868 0.120 0.000 0.946 134 T HN 0.490 nan 8.240 nan 0.000 0.453 135 A N 2.277 125.100 122.820 0.005 0.000 2.309 135 A HA 0.749 5.069 4.320 -0.000 0.000 0.298 135 A C 1.309 178.828 177.584 -0.108 0.000 1.165 135 A CA -0.514 51.441 52.037 -0.138 0.000 0.821 135 A CB 0.476 19.340 19.000 -0.227 0.000 1.102 135 A HN 0.930 nan 8.150 nan 0.000 0.500 136 A N 1.750 124.485 122.820 -0.140 0.000 2.030 136 A HA 0.368 4.688 4.320 -0.000 0.000 0.215 136 A C 0.612 178.168 177.584 -0.047 0.000 1.164 136 A CA 1.543 53.550 52.037 -0.050 0.000 0.697 136 A CB -0.238 18.770 19.000 0.014 0.000 0.827 136 A HN 0.944 nan 8.150 nan 0.000 0.457 137 D N -4.209 116.124 120.400 -0.111 0.000 2.825 137 D HA 0.266 4.905 4.640 -0.000 0.000 0.327 137 D C 0.562 176.758 176.300 -0.173 0.000 1.277 137 D CA -0.654 53.301 54.000 -0.075 0.000 0.950 137 D CB -0.227 40.602 40.800 0.049 0.000 1.438 137 D HN -0.187 nan 8.370 nan 0.000 0.526 138 M N 0.053 119.562 119.600 -0.152 0.000 2.159 138 M HA 0.005 4.485 4.480 -0.000 0.000 0.263 138 M C 2.029 178.105 176.300 -0.374 0.000 1.063 138 M CA 1.980 57.141 55.300 -0.232 0.000 1.110 138 M CB -1.527 30.966 32.600 -0.178 0.000 1.374 138 M HN 0.687 nan 8.290 nan 0.000 0.411 139 A N 0.290 122.864 122.820 -0.410 0.000 1.877 139 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 139 A C 2.419 179.668 177.584 -0.557 0.000 1.186 139 A CA 2.141 53.828 52.037 -0.583 0.000 0.620 139 A CB -0.975 17.554 19.000 -0.785 0.000 0.822 139 A HN 0.481 nan 8.150 nan 0.000 0.443 140 A N -0.483 121.970 122.820 -0.612 0.000 2.024 140 A HA -0.042 4.278 4.320 -0.000 0.000 0.220 140 A C 2.109 179.278 177.584 -0.691 0.000 1.164 140 A CA 1.427 52.885 52.037 -0.965 0.000 0.643 140 A CB -0.572 17.802 19.000 -1.043 0.000 0.806 140 A HN 0.496 nan 8.150 nan 0.000 0.451 141 L N -0.660 120.214 121.223 -0.582 0.000 2.141 141 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 141 L C 2.374 178.751 176.870 -0.821 0.000 1.094 141 L CA 1.019 55.476 54.840 -0.638 0.000 0.763 141 L CB -0.427 41.306 42.059 -0.543 0.000 0.908 141 L HN 0.412 nan 8.230 nan 0.000 0.437 142 I N -0.705 119.431 120.570 -0.723 0.000 2.226 142 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 142 I C 2.448 178.235 176.117 -0.550 0.000 1.100 142 I CA 1.499 62.406 61.300 -0.655 0.000 1.374 142 I CB -0.575 36.901 38.000 -0.875 0.000 1.057 142 I HN 0.240 nan 8.210 nan 0.000 0.413 143 T N 0.518 114.709 114.554 -0.605 0.000 2.777 143 T HA -0.214 4.136 4.350 -0.000 0.000 0.266 143 T C 1.929 176.082 174.700 -0.911 0.000 1.040 143 T CA 1.389 63.031 62.100 -0.764 0.000 1.141 143 T CB -0.191 68.168 68.868 -0.848 0.000 0.868 143 T HN 0.292 nan 8.240 nan 0.000 0.444 144 K N 0.445 120.409 120.400 -0.727 0.000 2.032 144 K HA -0.193 4.126 4.320 -0.000 0.000 0.209 144 K C 2.081 178.571 176.600 -0.183 0.000 1.048 144 K CA 1.661 57.651 56.287 -0.496 0.000 0.927 144 K CB -0.234 32.089 32.500 -0.295 0.000 0.712 144 K HN 0.598 nan 8.250 nan 0.000 0.441 145 H N -0.395 118.527 119.070 -0.247 0.000 2.423 145 H HA -0.050 4.506 4.556 0.000 0.000 0.297 145 H C 1.984 177.250 175.328 -0.104 0.000 1.075 145 H CA 1.000 56.966 56.048 -0.137 0.000 1.342 145 H CB 0.257 29.937 29.762 -0.136 0.000 1.395 145 H HN 0.208 nan 8.280 nan 0.000 0.530 146 K N 0.191 120.561 120.400 -0.050 0.000 2.025 146 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 146 K C 1.792 178.470 176.600 0.131 0.000 1.049 146 K CA 1.084 57.368 56.287 -0.005 0.000 0.933 146 K CB -0.016 32.436 32.500 -0.081 0.000 0.714 146 K HN 0.298 nan 8.250 nan 0.000 0.438 147 W N 2.083 123.274 121.300 -0.182 0.000 2.402 147 W HA -0.068 4.591 4.660 -0.001 0.000 0.286 147 W C 1.701 178.208 176.519 -0.021 0.000 1.221 147 W CA 0.613 57.835 57.345 -0.204 0.000 1.257 147 W CB -0.603 28.494 29.460 -0.604 0.000 1.120 147 W HN 0.235 nan 8.180 nan 0.000 0.551 148 E N -0.385 119.950 120.200 0.225 0.000 2.072 148 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 148 E C 2.123 178.822 176.600 0.164 0.000 0.982 148 E CA 0.942 57.491 56.400 0.250 0.000 0.803 148 E CB -0.213 29.610 29.700 0.204 0.000 0.755 148 E HN 0.185 nan 8.360 nan 0.000 0.453 149 Q N 0.053 119.924 119.800 0.118 0.000 2.119 149 Q HA -0.045 4.295 4.340 -0.000 0.000 0.201 149 Q C 1.933 177.985 176.000 0.088 0.000 0.972 149 Q CA 1.239 57.090 55.803 0.080 0.000 0.847 149 Q CB -0.104 28.666 28.738 0.054 0.000 0.903 149 Q HN 0.209 nan 8.270 nan 0.000 0.433 150 A N -0.228 122.659 122.820 0.113 0.000 2.251 150 A HA 0.338 4.658 4.320 -0.000 0.000 0.209 150 A C 1.350 178.990 177.584 0.094 0.000 1.187 150 A CA 0.780 52.873 52.037 0.094 0.000 0.823 150 A CB -0.261 18.799 19.000 0.099 0.000 0.846 150 A HN 0.396 nan 8.150 nan 0.000 0.486 151 G N 0.133 109.011 108.800 0.131 0.000 2.221 151 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.265 151 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.265 151 G C 0.625 175.612 174.900 0.145 0.000 1.041 151 G CA 1.019 46.201 45.100 0.137 0.000 0.807 151 G HN 0.611 nan 8.290 nan 0.000 0.502 152 E N 0.399 120.699 120.200 0.166 0.000 2.130 152 E HA -0.001 4.349 4.350 -0.000 0.000 0.196 152 E C 2.706 179.467 176.600 0.268 0.000 0.998 152 E CA 2.520 58.977 56.400 0.094 0.000 0.806 152 E CB -0.633 28.944 29.700 -0.205 0.000 0.738 152 E HN 1.089 nan 8.360 nan 0.000 0.459 153 A N 0.325 123.423 122.820 0.464 0.000 1.940 153 A HA -0.230 4.089 4.320 -0.000 0.000 0.219 153 A C 2.034 179.663 177.584 0.075 0.000 1.176 153 A CA 1.931 54.086 52.037 0.196 0.000 0.631 153 A CB -0.644 18.358 19.000 0.003 0.000 0.814 153 A HN 0.315 nan 8.150 nan 0.000 0.446 154 E N -0.669 119.587 120.200 0.094 0.000 2.106 154 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 154 E C 2.157 178.796 176.600 0.065 0.000 0.984 154 E CA 1.204 57.640 56.400 0.060 0.000 0.806 154 E CB -0.232 29.504 29.700 0.060 0.000 0.750 154 E HN 0.633 nan 8.360 nan 0.000 0.458 155 R N 0.378 120.921 120.500 0.072 0.000 2.096 155 R HA -0.070 4.269 4.340 -0.000 0.000 0.235 155 R C 2.017 178.376 176.300 0.099 0.000 1.127 155 R CA 1.000 57.140 56.100 0.066 0.000 0.968 155 R CB -0.154 30.163 30.300 0.030 0.000 0.861 155 R HN 0.198 nan 8.270 nan 0.000 0.440 156 L N -0.138 121.147 121.223 0.104 0.000 2.109 156 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 156 L C 2.812 179.781 176.870 0.165 0.000 1.086 156 L CA 1.106 56.040 54.840 0.157 0.000 0.760 156 L CB -0.466 41.678 42.059 0.142 0.000 0.910 156 L HN 0.222 nan 8.230 nan 0.000 0.437 157 R N 0.603 121.151 120.500 0.081 0.000 2.120 157 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 157 R C 2.276 178.613 176.300 0.062 0.000 1.123 157 R CA 1.357 57.484 56.100 0.045 0.000 0.975 157 R CB -0.147 30.156 30.300 0.006 0.000 0.866 157 R HN 0.339 nan 8.270 nan 0.000 0.446 158 A N -0.042 122.831 122.820 0.087 0.000 1.930 158 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 158 A C 1.940 179.596 177.584 0.120 0.000 1.175 158 A CA 1.151 53.240 52.037 0.086 0.000 0.627 158 A CB -0.717 18.336 19.000 0.088 0.000 0.815 158 A HN 0.615 nan 8.150 nan 0.000 0.443 159 Y N 0.526 120.859 120.300 0.054 0.000 2.184 159 Y HA -0.077 4.473 4.550 -0.001 0.000 0.290 159 Y C 1.865 177.822 175.900 0.095 0.000 1.129 159 Y CA 1.631 59.777 58.100 0.077 0.000 1.144 159 Y CB -0.338 38.166 38.460 0.072 0.000 0.995 159 Y HN 0.190 nan 8.280 nan 0.000 0.513 160 L N 0.163 121.362 121.223 -0.040 0.000 2.017 160 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 160 L C 2.298 179.101 176.870 -0.112 0.000 1.073 160 L CA 2.015 56.785 54.840 -0.117 0.000 0.745 160 L CB -0.558 41.519 42.059 0.030 0.000 0.894 160 L HN 0.264 nan 8.230 nan 0.000 0.432 161 E N -0.436 119.732 120.200 -0.052 0.000 2.216 161 E HA -0.041 4.308 4.350 -0.000 0.000 0.192 161 E C 1.813 178.389 176.600 -0.039 0.000 0.988 161 E CA 0.688 57.065 56.400 -0.039 0.000 0.834 161 E CB 0.029 29.716 29.700 -0.021 0.000 0.772 161 E HN 0.555 nan 8.360 nan 0.000 0.479 162 G N 0.749 109.526 108.800 -0.039 0.000 2.543 162 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.221 162 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.221 162 G C 1.415 176.304 174.900 -0.018 0.000 1.902 162 G CA 0.466 45.556 45.100 -0.016 0.000 0.838 162 G HN 0.027 nan 8.290 nan 0.000 0.650 163 T N 0.507 115.072 114.554 0.019 0.000 2.592 163 T HA -0.300 4.049 4.350 -0.000 0.000 0.267 163 T C 2.306 177.054 174.700 0.080 0.000 1.060 163 T CA 1.801 63.982 62.100 0.136 0.000 1.167 163 T CB -0.805 68.207 68.868 0.241 0.000 0.863 163 T HN 0.378 nan 8.240 nan 0.000 0.431 164 c N 1.023 119.411 118.600 -0.354 0.000 2.388 164 c HA -0.106 4.463 4.570 -0.000 0.000 0.277 164 c C 2.808 176.919 174.090 0.035 0.000 1.210 164 c CA 1.081 57.275 56.329 -0.225 0.000 1.743 164 c CB -1.287 40.961 42.510 -0.437 0.000 2.047 164 c HN 0.434 nan 8.230 nan 0.000 0.458 165 V N 0.760 120.662 119.914 -0.020 0.000 2.255 165 V HA -0.232 3.887 4.120 -0.000 0.000 0.247 165 V C 2.389 178.483 176.094 -0.001 0.000 1.051 165 V CA 2.540 64.846 62.300 0.009 0.000 1.018 165 V CB -0.940 30.872 31.823 -0.018 0.000 0.641 165 V HN 0.610 nan 8.190 nan 0.000 0.445 166 E N -1.118 119.064 120.200 -0.029 0.000 2.097 166 E HA -0.276 4.073 4.350 -0.000 0.000 0.196 166 E C 2.016 178.477 176.600 -0.231 0.000 1.000 166 E CA 2.008 58.329 56.400 -0.133 0.000 0.804 166 E CB -0.247 29.356 29.700 -0.162 0.000 0.740 166 E HN 0.728 nan 8.360 nan 0.000 0.454 167 W N 0.437 121.644 121.300 -0.154 0.000 2.436 167 W HA -0.054 4.606 4.660 0.000 0.000 0.284 167 W C 2.123 178.380 176.519 -0.436 0.000 1.225 167 W CA 0.119 57.254 57.345 -0.349 0.000 1.271 167 W CB -0.345 28.979 29.460 -0.226 0.000 1.114 167 W HN 0.122 nan 8.180 nan 0.000 0.559 168 L N 1.183 122.471 121.223 0.109 0.000 2.017 168 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 168 L C 2.355 179.241 176.870 0.027 0.000 1.073 168 L CA 1.927 56.869 54.840 0.169 0.000 0.745 168 L CB -0.886 41.272 42.059 0.165 0.000 0.894 168 L HN -0.078 nan 8.230 nan 0.000 0.432 169 R N -0.667 119.808 120.500 -0.041 0.000 2.096 169 R HA -0.230 4.110 4.340 -0.000 0.000 0.240 169 R C 2.464 178.686 176.300 -0.130 0.000 1.139 169 R CA 1.931 57.984 56.100 -0.079 0.000 0.952 169 R CB -0.588 29.654 30.300 -0.097 0.000 0.854 169 R HN 0.416 nan 8.270 nan 0.000 0.436 170 R N 0.138 120.502 120.500 -0.227 0.000 2.083 170 R HA -0.201 4.139 4.340 -0.000 0.000 0.237 170 R C 2.023 178.257 176.300 -0.109 0.000 1.137 170 R CA 1.776 57.721 56.100 -0.258 0.000 0.951 170 R CB -0.292 29.718 30.300 -0.484 0.000 0.851 170 R HN 0.194 nan 8.270 nan 0.000 0.434 171 Y N 0.888 121.200 120.300 0.020 0.000 2.114 171 Y HA -0.177 4.373 4.550 0.001 0.000 0.284 171 Y C 2.262 177.990 175.900 -0.285 0.000 1.143 171 Y CA 1.105 59.210 58.100 0.007 0.000 1.135 171 Y CB -0.804 37.664 38.460 0.013 0.000 0.980 171 Y HN 0.039 nan 8.280 nan 0.000 0.499 172 L N -0.400 120.759 121.223 -0.107 0.000 2.081 172 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 172 L C 2.001 178.700 176.870 -0.284 0.000 1.080 172 L CA 1.527 56.201 54.840 -0.275 0.000 0.754 172 L CB -0.401 41.526 42.059 -0.219 0.000 0.893 172 L HN 0.122 nan 8.230 nan 0.000 0.433 173 K N -0.688 119.602 120.400 -0.183 0.000 2.365 173 K HA 0.011 4.331 4.320 -0.000 0.000 0.197 173 K C 1.640 178.154 176.600 -0.145 0.000 1.042 173 K CA 0.465 56.661 56.287 -0.151 0.000 0.987 173 K CB -0.113 32.324 32.500 -0.105 0.000 0.779 173 K HN 0.232 nan 8.250 nan 0.000 0.484 174 N N -0.708 117.905 118.700 -0.146 0.000 2.409 174 N HA 0.017 4.757 4.740 -0.000 0.000 0.174 174 N C 1.215 176.578 175.510 -0.245 0.000 1.037 174 N CA 1.108 54.130 53.050 -0.046 0.000 0.898 174 N CB 0.606 39.220 38.487 0.212 0.000 1.010 174 N HN 0.263 nan 8.380 nan 0.000 0.445 175 G N 0.032 108.327 108.800 -0.842 0.000 3.377 175 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.257 175 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.257 175 G C 1.157 175.556 174.900 -0.836 0.000 1.038 175 G CA -0.290 43.902 45.100 -1.514 0.000 0.809 175 G HN 0.140 nan 8.290 nan 0.000 0.526 176 N N 1.963 120.351 118.700 -0.521 0.000 2.049 176 N HA -0.258 4.482 4.740 -0.000 0.000 0.198 176 N C 2.453 177.826 175.510 -0.228 0.000 1.030 176 N CA 1.917 54.766 53.050 -0.335 0.000 0.870 176 N CB -0.151 38.197 38.487 -0.232 0.000 1.045 176 N HN 0.241 nan 8.380 nan 0.000 0.434 177 A N -0.097 122.618 122.820 -0.175 0.000 1.917 177 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 177 A C 2.412 179.952 177.584 -0.074 0.000 1.182 177 A CA 2.395 54.376 52.037 -0.093 0.000 0.633 177 A CB -1.133 17.833 19.000 -0.057 0.000 0.819 177 A HN 0.517 nan 8.150 nan 0.000 0.448 178 T N 0.270 114.755 114.554 -0.115 0.000 2.812 178 T HA 0.002 4.351 4.350 -0.000 0.000 0.264 178 T C 1.764 176.455 174.700 -0.015 0.000 1.042 178 T CA 1.287 63.367 62.100 -0.034 0.000 1.140 178 T CB -0.339 68.559 68.868 0.050 0.000 0.870 178 T HN 0.364 nan 8.240 nan 0.000 0.445 179 L N 0.609 121.764 121.223 -0.114 0.000 2.191 179 L HA 0.042 4.382 4.340 -0.000 0.000 0.212 179 L C 1.988 178.881 176.870 0.038 0.000 1.103 179 L CA 0.914 55.732 54.840 -0.037 0.000 0.769 179 L CB -0.502 41.446 42.059 -0.184 0.000 0.908 179 L HN 0.262 nan 8.230 nan 0.000 0.438 180 L N -0.564 120.661 121.223 0.005 0.000 2.591 180 L HA 0.034 4.374 4.340 -0.000 0.000 0.228 180 L C 1.389 178.322 176.870 0.105 0.000 1.133 180 L CA -0.207 54.661 54.840 0.046 0.000 0.880 180 L CB -0.411 41.653 42.059 0.009 0.000 1.033 180 L HN 0.214 nan 8.230 nan 0.000 0.450 181 R N 0.882 121.460 120.500 0.129 0.000 2.619 181 R HA -0.006 4.333 4.340 -0.000 0.000 0.268 181 R C -0.678 175.795 176.300 0.287 0.000 0.990 181 R CA 0.824 57.017 56.100 0.154 0.000 1.092 181 R CB 0.414 30.759 30.300 0.075 0.000 0.935 181 R HN -0.122 nan 8.270 nan 0.000 0.415 182 T N 3.715 118.417 114.554 0.248 0.000 2.991 182 T HA 0.231 4.581 4.350 -0.000 0.000 0.303 182 T C -1.691 173.180 174.700 0.284 0.000 1.015 182 T CA -0.736 61.553 62.100 0.315 0.000 1.007 182 T CB 1.214 70.214 68.868 0.219 0.000 1.034 182 T HN 0.547 nan 8.240 nan 0.000 0.446 183 D N 2.481 123.101 120.400 0.368 0.000 2.469 183 D HA 0.324 4.963 4.640 -0.000 0.000 0.251 183 D C -0.273 176.156 176.300 0.215 0.000 1.173 183 D CA -0.323 53.831 54.000 0.258 0.000 0.882 183 D CB 1.848 42.797 40.800 0.248 0.000 1.129 183 D HN 0.352 nan 8.370 nan 0.000 0.549 184 S N 3.037 118.831 115.700 0.157 0.000 2.572 184 S HA 0.228 4.698 4.470 -0.000 0.000 0.279 184 S C -1.983 172.651 174.600 0.056 0.000 1.341 184 S CA -0.740 57.515 58.200 0.092 0.000 1.043 184 S CB 0.715 63.975 63.200 0.101 0.000 0.887 184 S HN 0.380 nan 8.310 nan 0.000 0.516 185 P HA 0.312 nan 4.420 nan 0.000 0.277 185 P C -1.161 176.196 177.300 0.094 0.000 1.240 185 P CA -0.601 62.556 63.100 0.094 0.000 0.798 185 P CB 0.715 32.378 31.700 -0.063 0.000 0.979 186 K N 1.014 121.504 120.400 0.149 0.000 2.244 186 K HA 0.699 5.019 4.320 -0.000 0.000 0.260 186 K C -0.468 176.248 176.600 0.194 0.000 0.951 186 K CA -0.639 55.726 56.287 0.131 0.000 0.826 186 K CB 1.927 34.495 32.500 0.114 0.000 1.108 186 K HN 0.522 nan 8.250 nan 0.000 0.433 187 A N 2.725 125.647 122.820 0.170 0.000 2.384 187 A HA 0.727 5.047 4.320 -0.000 0.000 0.312 187 A C -1.266 176.493 177.584 0.293 0.000 1.113 187 A CA -0.618 51.552 52.037 0.221 0.000 0.779 187 A CB 1.074 20.127 19.000 0.088 0.000 1.307 187 A HN 0.938 nan 8.150 nan 0.000 0.436 188 H N -1.467 117.716 119.070 0.188 0.000 3.037 188 H HA 0.598 5.154 4.556 -0.001 0.000 0.336 188 H C -2.312 173.213 175.328 0.329 0.000 1.323 188 H CA -0.788 55.376 56.048 0.193 0.000 1.159 188 H CB 0.534 30.381 29.762 0.141 0.000 1.882 188 H HN 0.507 nan 8.280 nan 0.000 0.535 189 V N 2.290 122.378 119.914 0.291 0.000 2.459 189 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 189 V C 0.549 176.919 176.094 0.460 0.000 1.029 189 V CA -0.201 62.315 62.300 0.360 0.000 0.874 189 V CB 1.461 33.562 31.823 0.464 0.000 0.985 189 V HN 1.006 nan 8.190 nan 0.000 0.438 190 T N 0.652 115.412 114.554 0.344 0.000 2.945 190 T HA 0.524 4.873 4.350 -0.000 0.000 0.286 190 T C -0.639 173.856 174.700 -0.343 0.000 1.025 190 T CA -0.632 61.555 62.100 0.146 0.000 1.039 190 T CB 1.792 70.828 68.868 0.281 0.000 1.068 190 T HN 0.701 nan 8.240 nan 0.000 0.497 191 H N 1.184 119.692 119.070 -0.938 0.000 2.489 191 H HA 0.377 4.933 4.556 -0.001 0.000 0.343 191 H C -1.091 173.610 175.328 -1.044 0.000 1.086 191 H CA -0.501 54.860 56.048 -1.146 0.000 1.198 191 H CB 1.023 29.697 29.762 -1.813 0.000 1.490 191 H HN 0.748 nan 8.280 nan 0.000 0.504 192 H N 2.251 121.062 119.070 -0.432 0.000 2.771 192 H HA 0.138 4.695 4.556 0.001 0.000 0.361 192 H C 0.087 175.256 175.328 -0.265 0.000 1.108 192 H CA -0.656 55.256 56.048 -0.227 0.000 1.201 192 H CB 1.973 31.618 29.762 -0.196 0.000 1.681 192 H HN 0.660 nan 8.280 nan 0.000 0.534 193 S N 3.193 118.889 115.700 -0.007 0.000 2.584 193 S HA 0.416 4.886 4.470 -0.000 0.000 0.270 193 S C 0.287 174.848 174.600 -0.065 0.000 1.346 193 S CA -0.530 57.648 58.200 -0.037 0.000 1.018 193 S CB 1.282 64.487 63.200 0.008 0.000 0.899 193 S HN 0.570 nan 8.310 nan 0.000 0.542 194 R N 0.611 121.067 120.500 -0.074 0.000 2.740 194 R HA 0.459 4.799 4.340 -0.000 0.000 0.273 194 R C -2.993 173.275 176.300 -0.054 0.000 0.998 194 R CA -2.225 53.829 56.100 -0.076 0.000 0.900 194 R CB 1.684 31.918 30.300 -0.111 0.000 1.223 194 R HN 0.555 nan 8.270 nan 0.000 0.466 195 P HA -0.074 nan 4.420 nan 0.000 0.260 195 P C -0.331 176.948 177.300 -0.034 0.000 1.185 195 P CA 0.837 63.917 63.100 -0.034 0.000 0.763 195 P CB 0.589 32.270 31.700 -0.031 0.000 0.776 196 E N 1.437 121.622 120.200 -0.026 0.000 2.917 196 E HA -0.182 4.168 4.350 -0.000 0.000 0.286 196 E C -0.025 176.560 176.600 -0.025 0.000 1.372 196 E CA 1.202 57.589 56.400 -0.022 0.000 1.598 196 E CB -1.672 28.014 29.700 -0.024 0.000 1.937 196 E HN 0.707 nan 8.360 nan 0.000 0.554 197 D N 2.428 122.812 120.400 -0.028 0.000 2.706 197 D HA 0.229 4.868 4.640 -0.000 0.000 0.236 197 D C -0.236 176.036 176.300 -0.047 0.000 1.231 197 D CA 0.313 54.296 54.000 -0.028 0.000 0.828 197 D CB -0.035 40.753 40.800 -0.020 0.000 1.015 197 D HN 0.173 nan 8.370 nan 0.000 0.484 198 K N -0.450 119.911 120.400 -0.066 0.000 2.400 198 K HA 0.681 5.001 4.320 -0.000 0.000 0.246 198 K C -0.617 175.896 176.600 -0.144 0.000 0.995 198 K CA -1.212 55.011 56.287 -0.106 0.000 0.840 198 K CB 3.058 35.492 32.500 -0.111 0.000 1.293 198 K HN 0.029 nan 8.250 nan 0.000 0.445 199 V N -2.643 117.134 119.914 -0.228 0.000 3.188 199 V HA 0.615 4.735 4.120 -0.000 0.000 0.305 199 V C -1.094 174.749 176.094 -0.418 0.000 1.232 199 V CA -0.657 61.436 62.300 -0.345 0.000 1.043 199 V CB 2.017 33.536 31.823 -0.507 0.000 1.068 199 V HN 0.719 nan 8.190 nan 0.000 0.439 200 T N 3.602 117.884 114.554 -0.452 0.000 2.823 200 T HA 0.722 5.072 4.350 -0.000 0.000 0.279 200 T C -0.528 173.878 174.700 -0.490 0.000 0.998 200 T CA -0.316 61.544 62.100 -0.400 0.000 0.994 200 T CB 1.103 69.831 68.868 -0.234 0.000 0.960 200 T HN 0.680 nan 8.240 nan 0.000 0.448 201 L N 3.286 124.201 121.223 -0.512 0.000 2.313 201 L HA 0.626 4.966 4.340 -0.000 0.000 0.283 201 L C 0.171 176.943 176.870 -0.162 0.000 1.013 201 L CA -0.846 53.751 54.840 -0.405 0.000 0.816 201 L CB 1.681 43.397 42.059 -0.572 0.000 1.236 201 L HN 0.411 nan 8.230 nan 0.000 0.419 202 R N 2.586 123.121 120.500 0.057 0.000 2.437 202 R HA 0.452 4.791 4.340 -0.000 0.000 0.310 202 R C -1.302 175.089 176.300 0.151 0.000 0.955 202 R CA -0.401 55.717 56.100 0.030 0.000 0.851 202 R CB 1.689 31.814 30.300 -0.292 0.000 1.161 202 R HN 0.705 nan 8.270 nan 0.000 0.446 203 c N 6.761 125.489 118.600 0.214 0.000 2.255 203 c HA 0.557 5.127 4.570 -0.000 0.000 0.326 203 c C -1.019 173.037 174.090 -0.057 0.000 1.258 203 c CA -0.656 55.712 56.329 0.065 0.000 1.676 203 c CB -0.665 41.746 42.510 -0.166 0.000 2.314 203 c HN 0.871 nan 8.230 nan 0.000 0.509 204 W N 4.438 125.712 121.300 -0.042 0.000 2.469 204 W HA 0.613 5.271 4.660 -0.004 0.000 0.320 204 W C 0.019 176.602 176.519 0.107 0.000 1.086 204 W CA -0.493 56.884 57.345 0.052 0.000 1.211 204 W CB 1.208 30.609 29.460 -0.097 0.000 1.298 204 W HN 0.894 nan 8.180 nan 0.000 0.525 205 A N 4.569 127.645 122.820 0.427 0.000 2.311 205 A HA 0.865 5.185 4.320 -0.000 0.000 0.306 205 A C -1.293 176.644 177.584 0.588 0.000 1.189 205 A CA -0.612 51.638 52.037 0.354 0.000 0.791 205 A CB 0.464 19.526 19.000 0.103 0.000 1.172 205 A HN 0.696 nan 8.150 nan 0.000 0.481 206 L N 1.342 122.861 121.223 0.493 0.000 2.354 206 L HA 0.730 5.070 4.340 -0.000 0.000 0.264 206 L C 1.171 178.217 176.870 0.294 0.000 1.008 206 L CA -0.426 54.649 54.840 0.391 0.000 0.819 206 L CB 2.008 44.243 42.059 0.293 0.000 1.339 206 L HN 1.179 nan 8.230 nan 0.000 0.420 207 G N 1.647 110.518 108.800 0.118 0.000 2.249 207 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.273 207 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.273 207 G C -0.267 174.699 174.900 0.110 0.000 1.036 207 G CA 0.687 45.820 45.100 0.055 0.000 0.824 207 G HN 0.560 nan 8.290 nan 0.000 0.504 208 F N -1.757 118.251 119.950 0.097 0.000 2.408 208 F HA 0.878 5.405 4.527 0.001 0.000 0.325 208 F C -0.127 175.839 175.800 0.278 0.000 1.082 208 F CA -2.468 55.540 58.000 0.014 0.000 1.032 208 F CB 1.195 39.996 39.000 -0.332 0.000 1.259 208 F HN 0.189 nan 8.300 nan 0.000 0.503 209 Y N 1.942 122.466 120.300 0.373 0.000 2.474 209 Y HA 0.425 4.974 4.550 -0.002 0.000 0.326 209 Y C -2.941 173.264 175.900 0.508 0.000 1.160 209 Y CA -2.241 56.122 58.100 0.438 0.000 1.056 209 Y CB 2.169 40.806 38.460 0.294 0.000 1.330 209 Y HN 0.532 nan 8.280 nan 0.000 0.447 210 P HA 0.177 nan 4.420 nan 0.000 0.277 210 P C 0.002 177.194 177.300 -0.180 0.000 1.276 210 P CA 0.545 63.117 63.100 -0.881 0.000 0.788 210 P CB 0.925 32.202 31.700 -0.705 0.000 1.114 211 A N -0.572 121.894 122.820 -0.591 0.000 2.019 211 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 211 A C 0.823 178.400 177.584 -0.012 0.000 1.164 211 A CA 1.212 52.891 52.037 -0.598 0.000 0.644 211 A CB -1.262 16.969 19.000 -1.282 0.000 0.805 211 A HN 0.480 nan 8.150 nan 0.000 0.449 212 D N -0.220 120.131 120.400 -0.082 0.000 2.487 212 D HA 0.359 4.999 4.640 -0.000 0.000 0.243 212 D C -0.367 175.943 176.300 0.017 0.000 1.154 212 D CA 0.986 54.954 54.000 -0.052 0.000 0.876 212 D CB 0.729 41.459 40.800 -0.118 0.000 1.161 212 D HN 0.433 nan 8.370 nan 0.000 0.478 213 I N 0.545 121.112 120.570 -0.006 0.000 3.021 213 I HA 0.193 4.363 4.170 -0.000 0.000 0.305 213 I C -1.422 174.675 176.117 -0.033 0.000 1.434 213 I CA -0.308 60.966 61.300 -0.045 0.000 0.969 213 I CB 2.314 40.117 38.000 -0.329 0.000 1.328 213 I HN 0.133 nan 8.210 nan 0.000 0.486 214 T N 5.853 120.416 114.554 0.014 0.000 2.921 214 T HA 0.602 4.951 4.350 -0.000 0.000 0.297 214 T C -1.085 173.692 174.700 0.129 0.000 1.013 214 T CA -0.454 61.682 62.100 0.060 0.000 0.990 214 T CB 1.507 70.402 68.868 0.046 0.000 1.023 214 T HN 0.316 nan 8.240 nan 0.000 0.447 215 L N 3.356 124.627 121.223 0.080 0.000 2.362 215 L HA 0.802 5.142 4.340 -0.000 0.000 0.275 215 L C 0.293 177.220 176.870 0.096 0.000 0.998 215 L CA -0.864 54.010 54.840 0.056 0.000 0.820 215 L CB 2.156 44.216 42.059 0.002 0.000 1.270 215 L HN 0.810 nan 8.230 nan 0.000 0.415 216 T N -2.314 112.300 114.554 0.099 0.000 2.896 216 T HA 0.609 4.959 4.350 -0.000 0.000 0.297 216 T C -1.475 173.284 174.700 0.098 0.000 1.108 216 T CA -0.723 61.470 62.100 0.155 0.000 1.004 216 T CB 1.712 70.705 68.868 0.209 0.000 1.159 216 T HN 0.437 nan 8.240 nan 0.000 0.499 217 W N 0.759 122.182 121.300 0.205 0.000 2.702 217 W HA 0.596 5.255 4.660 -0.002 0.000 0.331 217 W C -0.217 176.446 176.519 0.239 0.000 1.049 217 W CA -0.581 56.911 57.345 0.245 0.000 1.230 217 W CB 2.217 31.797 29.460 0.200 0.000 1.408 217 W HN 0.696 nan 8.180 nan 0.000 0.492 218 Q N 2.756 122.897 119.800 0.569 0.000 2.377 218 Q HA 0.598 4.938 4.340 -0.000 0.000 0.271 218 Q C -1.523 174.650 176.000 0.288 0.000 1.077 218 Q CA -1.469 54.539 55.803 0.343 0.000 0.820 218 Q CB 2.963 31.840 28.738 0.232 0.000 1.347 218 Q HN 0.340 nan 8.270 nan 0.000 0.444 219 L N 2.879 124.162 121.223 0.101 0.000 2.316 219 L HA 0.408 4.747 4.340 -0.000 0.000 0.280 219 L C -0.772 176.068 176.870 -0.050 0.000 1.006 219 L CA -0.034 54.714 54.840 -0.153 0.000 0.836 219 L CB 0.742 42.673 42.059 -0.213 0.000 1.221 219 L HN 0.605 nan 8.230 nan 0.000 0.418 220 N N 4.543 123.223 118.700 -0.033 0.000 2.714 220 N HA -0.228 4.512 4.740 -0.000 0.000 0.252 220 N C 1.017 176.545 175.510 0.029 0.000 1.014 220 N CA 1.254 54.311 53.050 0.011 0.000 0.735 220 N CB -1.151 37.348 38.487 0.020 0.000 0.924 220 N HN 1.272 nan 8.380 nan 0.000 0.540 221 G N -1.077 107.757 108.800 0.056 0.000 2.234 221 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 221 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 221 G C -0.173 174.742 174.900 0.025 0.000 0.987 221 G CA 0.662 45.790 45.100 0.046 0.000 0.625 221 G HN 0.574 nan 8.290 nan 0.000 0.532 222 E N 0.811 121.031 120.200 0.033 0.000 2.191 222 E HA 0.469 4.819 4.350 -0.000 0.000 0.278 222 E C -0.166 176.467 176.600 0.055 0.000 0.972 222 E CA -0.616 55.802 56.400 0.029 0.000 0.804 222 E CB 1.535 31.252 29.700 0.028 0.000 1.110 222 E HN 0.418 nan 8.360 nan 0.000 0.394 223 E N 2.324 122.549 120.200 0.041 0.000 2.384 223 E HA 0.073 4.422 4.350 -0.000 0.000 0.266 223 E C -0.717 175.945 176.600 0.104 0.000 1.012 223 E CA -0.056 56.388 56.400 0.073 0.000 0.901 223 E CB 0.573 30.294 29.700 0.035 0.000 0.967 223 E HN 0.304 nan 8.360 nan 0.000 0.435 224 L N 6.498 127.821 121.223 0.167 0.000 2.321 224 L HA 0.293 4.633 4.340 -0.000 0.000 0.272 224 L C 0.494 177.451 176.870 0.146 0.000 1.050 224 L CA -0.151 54.787 54.840 0.162 0.000 0.893 224 L CB 0.395 42.589 42.059 0.225 0.000 1.272 224 L HN 0.620 nan 8.230 nan 0.000 0.435 225 I N 0.947 121.574 120.570 0.095 0.000 3.956 225 I HA 0.017 4.186 4.170 -0.000 0.000 0.333 225 I C 1.772 177.923 176.117 0.056 0.000 1.302 225 I CA 0.238 61.584 61.300 0.077 0.000 1.122 225 I CB 0.395 38.425 38.000 0.050 0.000 1.013 225 I HN 0.723 nan 8.210 nan 0.000 0.405 226 Q N 1.441 121.273 119.800 0.053 0.000 1.868 226 Q HA -0.073 4.266 4.340 -0.000 0.000 0.233 226 Q C 0.375 176.392 176.000 0.028 0.000 0.967 226 Q CA 0.937 56.761 55.803 0.034 0.000 0.863 226 Q CB 0.369 29.124 28.738 0.029 0.000 0.907 226 Q HN 0.262 nan 8.270 nan 0.000 0.442 227 D N 1.112 121.524 120.400 0.021 0.000 2.856 227 D HA 0.080 4.720 4.640 -0.000 0.000 0.242 227 D C -0.405 175.894 176.300 -0.001 0.000 1.226 227 D CA 0.382 54.384 54.000 0.003 0.000 0.855 227 D CB -0.299 40.493 40.800 -0.015 0.000 1.065 227 D HN 0.251 nan 8.370 nan 0.000 0.462 228 M N 0.888 120.506 119.600 0.031 0.000 2.149 228 M HA 0.204 4.684 4.480 -0.000 0.000 0.342 228 M C -0.510 175.832 176.300 0.070 0.000 1.068 228 M CA -0.472 54.861 55.300 0.055 0.000 0.991 228 M CB 1.522 34.201 32.600 0.132 0.000 1.596 228 M HN -0.171 nan 8.290 nan 0.000 0.439 229 E N 5.581 125.835 120.200 0.090 0.000 2.283 229 E HA 0.709 5.059 4.350 -0.000 0.000 0.271 229 E C -1.075 175.590 176.600 0.108 0.000 1.031 229 E CA -0.767 55.693 56.400 0.100 0.000 0.868 229 E CB 1.783 31.579 29.700 0.160 0.000 1.094 229 E HN 0.734 nan 8.360 nan 0.000 0.401 230 L N -1.949 119.210 121.223 -0.108 0.000 2.612 230 L HA 0.616 4.956 4.340 -0.000 0.000 0.256 230 L C -0.655 175.866 176.870 -0.580 0.000 0.949 230 L CA -1.292 53.333 54.840 -0.357 0.000 0.867 230 L CB 1.147 43.121 42.059 -0.142 0.000 1.417 230 L HN 0.360 nan 8.230 nan 0.000 0.414 231 V N -1.860 117.489 119.914 -0.942 0.000 2.837 231 V HA 0.589 4.708 4.120 -0.000 0.000 0.310 231 V C 0.200 176.075 176.094 -0.365 0.000 1.059 231 V CA -0.663 61.225 62.300 -0.686 0.000 1.004 231 V CB 1.401 32.680 31.823 -0.906 0.000 1.045 231 V HN 0.803 nan 8.190 nan 0.000 0.465 232 E N 1.259 121.331 120.200 -0.212 0.000 2.398 232 E HA 0.177 4.527 4.350 -0.000 0.000 0.263 232 E C 0.246 176.811 176.600 -0.057 0.000 1.046 232 E CA 0.105 56.443 56.400 -0.103 0.000 0.908 232 E CB 0.646 30.311 29.700 -0.057 0.000 0.963 232 E HN 0.841 nan 8.360 nan 0.000 0.431 233 T N 3.859 118.419 114.554 0.010 0.000 2.902 233 T HA 0.133 4.483 4.350 -0.000 0.000 0.301 233 T C 0.639 175.427 174.700 0.147 0.000 1.012 233 T CA 0.201 62.370 62.100 0.114 0.000 1.151 233 T CB 0.173 69.119 68.868 0.131 0.000 0.946 233 T HN 0.350 nan 8.240 nan 0.000 0.542 234 R N 3.112 123.738 120.500 0.211 0.000 2.795 234 R HA 0.588 4.928 4.340 -0.000 0.000 0.275 234 R C -3.286 173.143 176.300 0.216 0.000 0.981 234 R CA -2.475 53.747 56.100 0.203 0.000 0.917 234 R CB 1.480 31.848 30.300 0.114 0.000 1.202 234 R HN 0.279 nan 8.270 nan 0.000 0.469 235 P HA 0.104 nan 4.420 nan 0.000 0.280 235 P C -0.094 177.091 177.300 -0.192 0.000 1.244 235 P CA -0.189 62.748 63.100 -0.272 0.000 0.784 235 P CB 1.719 33.290 31.700 -0.215 0.000 0.913 236 A N 2.930 125.583 122.820 -0.277 0.000 2.072 236 A HA 0.310 4.629 4.320 -0.000 0.000 0.216 236 A C 1.654 179.164 177.584 -0.124 0.000 1.156 236 A CA 1.298 53.251 52.037 -0.140 0.000 0.701 236 A CB -1.175 17.744 19.000 -0.135 0.000 0.816 236 A HN 0.702 nan 8.150 nan 0.000 0.458 237 G N 0.001 108.695 108.800 -0.177 0.000 2.195 237 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.224 237 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.224 237 G C 0.302 175.131 174.900 -0.118 0.000 0.990 237 G CA 0.774 45.800 45.100 -0.123 0.000 0.639 237 G HN 0.820 nan 8.290 nan 0.000 0.514 238 D N -0.408 119.909 120.400 -0.139 0.000 2.440 238 D HA 0.461 5.100 4.640 -0.000 0.000 0.216 238 D C 1.673 177.893 176.300 -0.133 0.000 1.150 238 D CA 0.647 54.580 54.000 -0.112 0.000 0.832 238 D CB -0.170 40.578 40.800 -0.086 0.000 0.992 238 D HN 1.543 nan 8.370 nan 0.000 0.502 239 G N 0.015 108.701 108.800 -0.191 0.000 2.259 239 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 239 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 239 G C 0.550 175.325 174.900 -0.209 0.000 1.001 239 G CA 0.252 45.243 45.100 -0.180 0.000 0.627 239 G HN 0.791 nan 8.290 nan 0.000 0.501 240 T N -1.055 113.341 114.554 -0.263 0.000 2.923 240 T HA 0.799 5.148 4.350 -0.000 0.000 0.281 240 T C -0.097 174.214 174.700 -0.649 0.000 0.995 240 T CA -0.674 61.290 62.100 -0.226 0.000 0.985 240 T CB 2.089 70.897 68.868 -0.099 0.000 1.114 240 T HN 0.368 nan 8.240 nan 0.000 0.548 241 F N -0.267 119.401 119.950 -0.469 0.000 2.618 241 F HA 0.635 5.162 4.527 -0.001 0.000 0.332 241 F C 0.486 175.766 175.800 -0.867 0.000 1.061 241 F CA -0.977 56.627 58.000 -0.660 0.000 0.974 241 F CB 2.162 40.729 39.000 -0.721 0.000 1.310 241 F HN 0.579 nan 8.300 nan 0.000 0.491 242 Q N 0.684 120.395 119.800 -0.148 0.000 2.456 242 Q HA 0.680 5.020 4.340 -0.000 0.000 0.283 242 Q C -1.457 174.796 176.000 0.422 0.000 1.084 242 Q CA -1.319 54.615 55.803 0.218 0.000 0.801 242 Q CB 3.771 32.667 28.738 0.262 0.000 1.434 242 Q HN 0.527 nan 8.270 nan 0.000 0.419 243 K N 1.026 121.727 120.400 0.503 0.000 2.610 243 K HA 0.452 4.771 4.320 -0.000 0.000 0.278 243 K C -2.093 174.649 176.600 0.236 0.000 0.964 243 K CA -0.606 55.842 56.287 0.269 0.000 0.859 243 K CB 1.826 34.495 32.500 0.281 0.000 1.434 243 K HN 0.778 nan 8.250 nan 0.000 0.410 244 W N 0.751 122.012 121.300 -0.065 0.000 3.118 244 W HA 0.815 5.473 4.660 -0.004 0.000 0.328 244 W C -2.036 174.388 176.519 -0.158 0.000 1.239 244 W CA -1.023 56.164 57.345 -0.264 0.000 1.176 244 W CB 1.318 30.281 29.460 -0.827 0.000 1.433 244 W HN 0.709 nan 8.180 nan 0.000 0.562 245 A N 2.053 125.135 122.820 0.437 0.000 2.455 245 A HA 0.771 5.091 4.320 -0.000 0.000 0.300 245 A C -0.789 177.176 177.584 0.636 0.000 1.040 245 A CA -0.388 51.934 52.037 0.476 0.000 0.697 245 A CB 1.715 20.904 19.000 0.316 0.000 1.265 245 A HN 1.004 nan 8.150 nan 0.000 0.407 246 S N 0.082 116.071 115.700 0.481 0.000 2.632 246 S HA 0.903 5.373 4.470 -0.000 0.000 0.289 246 S C -0.525 173.977 174.600 -0.163 0.000 1.115 246 S CA -0.132 58.144 58.200 0.128 0.000 0.889 246 S CB 1.390 64.558 63.200 -0.053 0.000 1.116 246 S HN 2.149 nan 8.310 nan 0.000 0.486 247 V N -1.666 117.926 119.914 -0.536 0.000 2.971 247 V HA 0.831 4.951 4.120 -0.000 0.000 0.309 247 V C -0.945 174.833 176.094 -0.525 0.000 1.130 247 V CA -0.913 61.062 62.300 -0.541 0.000 0.964 247 V CB 1.303 32.648 31.823 -0.796 0.000 1.029 247 V HN 0.831 nan 8.190 nan 0.000 0.427 248 V N 3.973 123.660 119.914 -0.377 0.000 2.407 248 V HA 0.741 4.861 4.120 -0.000 0.000 0.278 248 V C 0.291 176.150 176.094 -0.392 0.000 1.037 248 V CA 0.117 62.211 62.300 -0.343 0.000 0.900 248 V CB 1.282 32.977 31.823 -0.213 0.000 0.983 248 V HN 1.200 nan 8.190 nan 0.000 0.459 249 V N 3.561 123.207 119.914 -0.447 0.000 3.126 249 V HA 0.784 4.904 4.120 -0.000 0.000 0.314 249 V C -2.939 173.012 176.094 -0.238 0.000 1.138 249 V CA -3.014 59.029 62.300 -0.429 0.000 1.034 249 V CB 2.192 33.533 31.823 -0.803 0.000 1.075 249 V HN 0.632 nan 8.190 nan 0.000 0.442 250 P HA 0.297 nan 4.420 nan 0.000 0.276 250 P C -0.509 176.757 177.300 -0.056 0.000 1.230 250 P CA -0.240 62.812 63.100 -0.080 0.000 0.776 250 P CB 0.475 32.142 31.700 -0.055 0.000 0.888 251 L N 3.327 124.527 121.223 -0.039 0.000 2.559 251 L HA 0.280 4.619 4.340 -0.000 0.000 0.274 251 L C 1.328 178.223 176.870 0.041 0.000 1.205 251 L CA 1.870 56.714 54.840 0.007 0.000 0.907 251 L CB -1.098 40.968 42.059 0.011 0.000 1.153 251 L HN 0.781 nan 8.230 nan 0.000 0.490 252 G N 3.236 112.092 108.800 0.094 0.000 2.176 252 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.232 252 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.232 252 G C 0.757 175.753 174.900 0.160 0.000 0.986 252 G CA 0.264 45.436 45.100 0.121 0.000 0.643 252 G HN 0.558 nan 8.290 nan 0.000 0.522 253 K N 0.190 120.675 120.400 0.141 0.000 2.478 253 K HA 0.307 4.627 4.320 -0.000 0.000 0.205 253 K C 1.461 178.319 176.600 0.430 0.000 1.033 253 K CA 0.268 56.666 56.287 0.185 0.000 1.091 253 K CB 0.681 33.144 32.500 -0.062 0.000 0.844 253 K HN 0.419 nan 8.250 nan 0.000 0.507 254 E N 0.830 121.247 120.200 0.361 0.000 2.160 254 E HA -0.160 4.189 4.350 -0.000 0.000 0.195 254 E C 1.400 178.317 176.600 0.529 0.000 0.991 254 E CA 1.075 57.718 56.400 0.405 0.000 0.810 254 E CB 0.128 30.097 29.700 0.448 0.000 0.742 254 E HN 0.106 nan 8.360 nan 0.000 0.466 255 Q N -0.737 119.348 119.800 0.476 0.000 2.488 255 Q HA -0.055 4.285 4.340 -0.000 0.000 0.211 255 Q C 0.828 176.981 176.000 0.254 0.000 0.967 255 Q CA 0.743 56.738 55.803 0.319 0.000 0.926 255 Q CB 0.019 28.852 28.738 0.160 0.000 0.992 255 Q HN 0.507 nan 8.270 nan 0.000 0.506 256 Y N -1.426 119.001 120.300 0.211 0.000 2.511 256 Y HA 0.028 4.578 4.550 -0.001 0.000 0.279 256 Y C 0.033 175.859 175.900 -0.124 0.000 1.157 256 Y CA -0.142 57.962 58.100 0.006 0.000 1.300 256 Y CB 0.246 38.633 38.460 -0.122 0.000 1.052 256 Y HN -0.021 nan 8.280 nan 0.000 0.529 257 Y N -0.330 120.174 120.300 0.341 0.000 2.409 257 Y HA 0.517 5.067 4.550 0.000 0.000 0.339 257 Y C 0.425 176.606 175.900 0.467 0.000 1.033 257 Y CA -1.610 56.725 58.100 0.392 0.000 1.094 257 Y CB 1.630 40.281 38.460 0.319 0.000 1.210 257 Y HN -0.197 nan 8.280 nan 0.000 0.456 258 T N -0.986 113.924 114.554 0.592 0.000 2.912 258 T HA 0.484 4.834 4.350 -0.000 0.000 0.299 258 T C -0.997 173.691 174.700 -0.020 0.000 1.052 258 T CA -0.820 61.431 62.100 0.252 0.000 0.996 258 T CB 1.051 69.975 68.868 0.093 0.000 1.070 258 T HN 0.842 nan 8.240 nan 0.000 0.465 259 c N 4.031 122.286 118.600 -0.575 0.000 2.365 259 c HA 0.666 5.236 4.570 -0.000 0.000 0.351 259 c C -0.443 173.227 174.090 -0.700 0.000 1.240 259 c CA -0.257 55.513 56.329 -0.932 0.000 2.062 259 c CB -0.485 41.295 42.510 -1.217 0.000 2.387 259 c HN 1.012 nan 8.230 nan 0.000 0.537 260 H N 3.753 122.605 119.070 -0.364 0.000 2.609 260 H HA 0.478 5.034 4.556 -0.001 0.000 0.344 260 H C -1.017 174.075 175.328 -0.393 0.000 1.040 260 H CA -0.375 55.465 56.048 -0.348 0.000 1.216 260 H CB 1.850 31.466 29.762 -0.243 0.000 1.529 260 H HN 0.496 nan 8.280 nan 0.000 0.519 261 V N 4.752 124.431 119.914 -0.390 0.000 2.384 261 V HA 0.211 4.331 4.120 -0.000 0.000 0.287 261 V C -0.892 174.976 176.094 -0.378 0.000 1.020 261 V CA -0.718 61.413 62.300 -0.283 0.000 0.850 261 V CB 0.664 32.373 31.823 -0.190 0.000 0.987 261 V HN 0.594 nan 8.190 nan 0.000 0.436 262 Y N 3.800 124.082 120.300 -0.030 0.000 2.328 262 Y HA 0.715 5.264 4.550 -0.001 0.000 0.337 262 Y C -0.031 175.868 175.900 -0.002 0.000 0.966 262 Y CA -0.492 57.601 58.100 -0.012 0.000 1.136 262 Y CB 1.534 39.979 38.460 -0.025 0.000 1.170 262 Y HN 0.785 nan 8.280 nan 0.000 0.470 263 H N 1.575 120.663 119.070 0.030 0.000 3.038 263 H HA 0.161 4.717 4.556 -0.001 0.000 0.362 263 H C 0.346 175.687 175.328 0.022 0.000 1.167 263 H CA -0.860 55.175 56.048 -0.020 0.000 1.197 263 H CB 1.712 31.421 29.762 -0.088 0.000 1.840 263 H HN 0.712 nan 8.280 nan 0.000 0.540 264 Q N 2.370 121.892 119.800 -0.462 0.000 2.439 264 Q HA -0.039 4.301 4.340 -0.000 0.000 0.211 264 Q C 0.956 176.945 176.000 -0.017 0.000 0.978 264 Q CA 1.468 57.147 55.803 -0.206 0.000 0.897 264 Q CB 0.140 28.735 28.738 -0.238 0.000 0.956 264 Q HN 0.729 nan 8.270 nan 0.000 0.483 265 G N 1.023 109.946 108.800 0.206 0.000 2.683 265 G HA2 0.150 4.109 3.960 -0.000 0.000 0.213 265 G HA3 0.150 4.109 3.960 -0.000 0.000 0.213 265 G C 0.488 175.505 174.900 0.195 0.000 1.142 265 G CA -0.335 44.942 45.100 0.294 0.000 0.793 265 G HN 0.159 nan 8.290 nan 0.000 0.534 266 L N 1.251 122.578 121.223 0.173 0.000 2.395 266 L HA 0.246 4.586 4.340 -0.000 0.000 0.269 266 L C -0.565 176.345 176.870 0.067 0.000 1.133 266 L CA -1.644 53.256 54.840 0.100 0.000 0.812 266 L CB 1.470 43.575 42.059 0.076 0.000 1.125 266 L HN -0.026 nan 8.230 nan 0.000 0.452 267 P HA -0.094 nan 4.420 nan 0.000 0.219 267 P C -0.299 177.021 177.300 0.033 0.000 1.150 267 P CA 1.056 64.179 63.100 0.038 0.000 0.814 267 P CB 0.340 32.059 31.700 0.030 0.000 0.787 268 E N -1.253 118.963 120.200 0.027 0.000 2.388 268 E HA 0.473 4.823 4.350 -0.000 0.000 0.280 268 E C -3.249 173.346 176.600 -0.007 0.000 1.019 268 E CA -2.464 53.950 56.400 0.022 0.000 0.806 268 E CB 0.601 30.311 29.700 0.017 0.000 1.246 268 E HN -0.262 nan 8.360 nan 0.000 0.443 269 P HA -0.018 nan 4.420 nan 0.000 0.266 269 P C -0.710 176.485 177.300 -0.175 0.000 1.186 269 P CA 0.210 63.202 63.100 -0.180 0.000 0.767 269 P CB 0.378 31.891 31.700 -0.311 0.000 0.820 270 L N 2.271 123.359 121.223 -0.226 0.000 2.312 270 L HA 0.355 4.695 4.340 -0.000 0.000 0.281 270 L C 0.500 177.211 176.870 -0.266 0.000 1.070 270 L CA 0.019 54.749 54.840 -0.183 0.000 0.805 270 L CB 0.891 42.864 42.059 -0.143 0.000 1.174 270 L HN 0.304 nan 8.230 nan 0.000 0.434 271 T N 4.305 118.716 114.554 -0.239 0.000 2.809 271 T HA 0.712 5.062 4.350 -0.000 0.000 0.284 271 T C -0.560 173.987 174.700 -0.255 0.000 0.992 271 T CA -0.427 61.452 62.100 -0.367 0.000 0.957 271 T CB 1.340 70.044 68.868 -0.273 0.000 0.942 271 T HN 0.141 nan 8.240 nan 0.000 0.439 272 L N 2.383 123.431 121.223 -0.290 0.000 2.359 272 L HA 0.760 5.100 4.340 -0.000 0.000 0.256 272 L C 0.049 176.875 176.870 -0.074 0.000 1.026 272 L CA -0.985 53.772 54.840 -0.139 0.000 0.828 272 L CB 1.760 43.764 42.059 -0.092 0.000 1.406 272 L HN 0.435 nan 8.230 nan 0.000 0.413 273 R N -0.651 119.885 120.500 0.059 0.000 2.799 273 R HA 0.318 4.658 4.340 -0.000 0.000 0.270 273 R C -1.595 174.890 176.300 0.308 0.000 1.010 273 R CA -0.790 55.436 56.100 0.210 0.000 0.916 273 R CB 2.181 32.580 30.300 0.165 0.000 1.228 273 R HN 0.796 nan 8.270 nan 0.000 0.469 274 W N 3.077 124.512 121.300 0.226 0.000 2.264 274 W HA 0.028 4.688 4.660 -0.000 0.000 0.331 274 W C -1.014 175.581 176.519 0.128 0.000 1.364 274 W CA 0.340 57.803 57.345 0.198 0.000 1.253 274 W CB 0.766 30.364 29.460 0.229 0.000 1.215 274 W HN 0.368 nan 8.180 nan 0.000 0.561 275 E N 8.097 127.910 120.200 -0.644 0.000 2.346 275 E HA 0.199 4.548 4.350 -0.000 0.000 0.239 275 E C -2.179 173.658 176.600 -1.272 0.000 0.943 275 E CA -1.814 54.129 56.400 -0.762 0.000 0.751 275 E CB 1.186 30.692 29.700 -0.323 0.000 1.241 275 E HN 0.286 nan 8.360 nan 0.000 0.423 276 P HA 0.114 nan 4.420 nan 0.000 0.271 276 P C -2.285 174.764 177.300 -0.418 0.000 1.233 276 P CA -1.165 61.427 63.100 -0.847 0.000 0.764 276 P CB -0.158 31.285 31.700 -0.429 0.000 0.825 277 P HA 0.006 nan 4.420 nan 0.000 0.255 277 P C -1.747 175.483 177.300 -0.117 0.000 1.173 277 P CA -0.475 62.530 63.100 -0.158 0.000 0.780 277 P CB -0.570 31.079 31.700 -0.085 0.000 0.758 278 P HA 0.000 nan 4.420 nan 0.000 0.216 278 P CA 0.000 63.053 63.100 -0.078 0.000 0.800 278 P CB 0.000 31.656 31.700 -0.073 0.000 0.726