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 3cvh_1_M DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.755 174.900 -0.242 0.000 0.946 1 G CA 0.000 45.013 45.100 -0.145 0.000 0.502 2 P HA 0.456 nan 4.420 nan 0.000 0.278 2 P C -1.219 175.810 177.300 -0.450 0.000 1.238 2 P CA 0.264 63.230 63.100 -0.223 0.000 0.794 2 P CB 1.199 32.827 31.700 -0.120 0.000 0.955 3 H N -0.761 118.327 119.070 0.030 0.000 3.008 3 H HA 0.481 5.036 4.556 -0.001 0.000 0.354 3 H C -0.484 174.888 175.328 0.073 0.000 1.252 3 H CA -0.473 55.599 56.048 0.039 0.000 1.117 3 H CB 2.225 31.999 29.762 0.019 0.000 1.857 3 H HN 0.465 nan 8.280 nan 0.000 0.547 4 S N 1.138 116.982 115.700 0.239 0.000 2.541 4 S HA 0.490 4.959 4.470 -0.001 0.000 0.280 4 S C -1.133 173.580 174.600 0.189 0.000 1.112 4 S CA -0.910 57.417 58.200 0.211 0.000 0.925 4 S CB 2.369 65.692 63.200 0.206 0.000 1.067 4 S HN 0.386 nan 8.310 nan 0.000 0.479 5 L N 2.194 123.541 121.223 0.207 0.000 2.318 5 L HA 0.658 4.997 4.340 -0.001 0.000 0.277 5 L C -0.686 176.289 176.870 0.175 0.000 1.008 5 L CA -0.284 54.667 54.840 0.186 0.000 0.846 5 L CB 0.819 43.031 42.059 0.254 0.000 1.220 5 L HN 0.796 nan 8.230 nan 0.000 0.423 6 R N 4.108 124.684 120.500 0.126 0.000 2.670 6 R HA 0.567 4.907 4.340 -0.001 0.000 0.289 6 R C -1.625 174.747 176.300 0.120 0.000 0.965 6 R CA -0.734 55.481 56.100 0.192 0.000 0.899 6 R CB 2.029 32.502 30.300 0.289 0.000 1.173 6 R HN 0.465 nan 8.270 nan 0.000 0.456 7 Y N 1.320 121.888 120.300 0.447 0.000 2.364 7 Y HA 0.400 4.949 4.550 -0.001 0.000 0.340 7 Y C -0.578 175.523 175.900 0.335 0.000 0.975 7 Y CA -0.754 57.590 58.100 0.406 0.000 1.089 7 Y CB 1.323 39.937 38.460 0.257 0.000 1.192 7 Y HN 0.420 nan 8.280 nan 0.000 0.454 8 F N 2.875 123.008 119.950 0.306 0.000 2.359 8 F HA 0.467 4.993 4.527 -0.001 0.000 0.369 8 F C -0.415 175.419 175.800 0.057 0.000 1.084 8 F CA -1.078 57.033 58.000 0.186 0.000 1.096 8 F CB 0.768 39.932 39.000 0.275 0.000 1.335 8 F HN 0.099 nan 8.300 nan 0.000 0.457 9 V N 2.463 122.406 119.914 0.049 0.000 2.567 9 V HA 0.592 4.711 4.120 -0.001 0.000 0.289 9 V C -0.045 175.991 176.094 -0.097 0.000 1.049 9 V CA -0.390 61.833 62.300 -0.129 0.000 0.969 9 V CB 1.748 33.454 31.823 -0.195 0.000 0.995 9 V HN 0.696 nan 8.190 nan 0.000 0.471 10 T N 3.051 117.472 114.554 -0.221 0.000 3.011 10 T HA 0.726 5.076 4.350 -0.001 0.000 0.303 10 T C -0.471 174.182 174.700 -0.078 0.000 0.997 10 T CA -0.399 61.656 62.100 -0.075 0.000 1.007 10 T CB 1.631 70.472 68.868 -0.044 0.000 1.017 10 T HN 0.942 nan 8.240 nan 0.000 0.443 11 A N 2.657 125.565 122.820 0.146 0.000 2.330 11 A HA 0.830 5.149 4.320 -0.001 0.000 0.313 11 A C -0.736 176.963 177.584 0.191 0.000 1.124 11 A CA -0.741 51.452 52.037 0.261 0.000 0.774 11 A CB 1.134 20.457 19.000 0.538 0.000 1.198 11 A HN 0.713 nan 8.150 nan 0.000 0.465 12 V N 2.734 122.731 119.914 0.138 0.000 2.483 12 V HA 0.476 4.595 4.120 -0.001 0.000 0.297 12 V C 0.579 176.727 176.094 0.090 0.000 1.027 12 V CA -0.417 61.936 62.300 0.088 0.000 0.855 12 V CB 1.591 33.437 31.823 0.039 0.000 0.995 12 V HN 1.109 nan 8.190 nan 0.000 0.424 13 S N 5.371 121.127 115.700 0.093 0.000 2.593 13 S HA 0.682 5.151 4.470 -0.001 0.000 0.269 13 S C -0.098 174.531 174.600 0.049 0.000 1.334 13 S CA -0.685 57.568 58.200 0.089 0.000 1.015 13 S CB 0.702 63.978 63.200 0.126 0.000 0.912 13 S HN 0.933 nan 8.310 nan 0.000 0.541 14 R N -0.033 120.494 120.500 0.045 0.000 2.659 14 R HA 0.431 4.770 4.340 -0.001 0.000 0.290 14 R C -3.580 172.736 176.300 0.026 0.000 1.253 14 R CA -1.585 54.529 56.100 0.025 0.000 1.010 14 R CB 0.524 30.832 30.300 0.013 0.000 1.236 14 R HN 0.382 nan 8.270 nan 0.000 0.413 15 P HA 0.184 nan 4.420 nan 0.000 0.278 15 P C 0.951 178.261 177.300 0.016 0.000 1.238 15 P CA 1.000 64.116 63.100 0.025 0.000 0.794 15 P CB 1.374 33.092 31.700 0.029 0.000 0.955 16 G N 2.124 110.933 108.800 0.014 0.000 3.163 16 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.227 16 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.227 16 G C 0.153 175.057 174.900 0.007 0.000 1.300 16 G CA 0.432 45.537 45.100 0.009 0.000 0.867 16 G HN 0.646 nan 8.290 nan 0.000 0.533 17 L N 3.191 124.417 121.223 0.006 0.000 2.384 17 L HA 0.579 4.918 4.340 -0.001 0.000 0.258 17 L C 1.375 178.248 176.870 0.006 0.000 1.266 17 L CA 1.135 55.977 54.840 0.003 0.000 1.162 17 L CB -0.723 41.336 42.059 -0.000 0.000 1.375 17 L HN 1.967 nan 8.230 nan 0.000 0.420 18 G N 2.493 111.297 108.800 0.007 0.000 2.668 18 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.266 18 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.266 18 G C -0.152 174.758 174.900 0.017 0.000 1.328 18 G CA -0.203 44.902 45.100 0.009 0.000 0.911 18 G HN 0.647 nan 8.290 nan 0.000 0.567 19 E N 1.639 121.851 120.200 0.019 0.000 2.408 19 E HA 0.288 4.638 4.350 -0.001 0.000 0.259 19 E C -1.624 175.001 176.600 0.041 0.000 1.110 19 E CA -1.070 55.348 56.400 0.030 0.000 0.929 19 E CB 0.099 29.817 29.700 0.031 0.000 0.971 19 E HN 0.385 nan 8.360 nan 0.000 0.438 20 P HA -0.024 nan 4.420 nan 0.000 0.268 20 P C 0.013 177.367 177.300 0.091 0.000 1.208 20 P CA 0.226 63.373 63.100 0.080 0.000 0.777 20 P CB 0.554 32.320 31.700 0.110 0.000 0.875 21 R N 2.098 122.648 120.500 0.084 0.000 2.441 21 R HA 0.282 4.621 4.340 -0.001 0.000 0.284 21 R C -1.242 175.151 176.300 0.155 0.000 1.070 21 R CA -0.321 55.826 56.100 0.079 0.000 1.047 21 R CB 0.184 30.498 30.300 0.023 0.000 1.016 21 R HN 0.522 nan 8.270 nan 0.000 0.477 22 Y N 4.205 124.500 120.300 -0.009 0.000 2.457 22 Y HA 0.426 4.975 4.550 -0.001 0.000 0.343 22 Y C -1.305 174.584 175.900 -0.018 0.000 0.994 22 Y CA -0.818 57.276 58.100 -0.011 0.000 1.031 22 Y CB 1.764 40.237 38.460 0.022 0.000 1.246 22 Y HN 0.542 nan 8.280 nan 0.000 0.449 23 M N 4.931 124.109 119.600 -0.704 0.000 2.446 23 M HA 0.427 4.906 4.480 -0.001 0.000 0.294 23 M C -1.613 174.313 176.300 -0.623 0.000 1.158 23 M CA -0.582 54.424 55.300 -0.489 0.000 0.899 23 M CB 2.807 35.247 32.600 -0.266 0.000 1.687 23 M HN 0.641 nan 8.290 nan 0.000 0.455 24 E N 2.165 122.166 120.200 -0.331 0.000 2.244 24 E HA 0.519 4.868 4.350 -0.001 0.000 0.260 24 E C -1.507 175.019 176.600 -0.124 0.000 0.884 24 E CA -0.656 55.623 56.400 -0.201 0.000 0.777 24 E CB 2.928 32.548 29.700 -0.133 0.000 1.197 24 E HN 0.305 nan 8.360 nan 0.000 0.416 25 V N 2.187 122.106 119.914 0.007 0.000 2.409 25 V HA 0.531 4.650 4.120 -0.001 0.000 0.291 25 V C 0.425 176.528 176.094 0.016 0.000 1.020 25 V CA -0.765 61.483 62.300 -0.087 0.000 0.848 25 V CB 1.729 33.487 31.823 -0.108 0.000 0.990 25 V HN 0.753 nan 8.190 nan 0.000 0.430 26 G N 3.374 112.069 108.800 -0.175 0.000 2.367 26 G HA2 0.610 4.569 3.960 -0.001 0.000 0.314 26 G HA3 0.610 4.569 3.960 -0.001 0.000 0.314 26 G C -1.507 173.259 174.900 -0.223 0.000 1.130 26 G CA -0.245 44.761 45.100 -0.157 0.000 0.864 26 G HN 0.527 nan 8.290 nan 0.000 0.486 27 Y N 0.708 121.145 120.300 0.228 0.000 2.361 27 Y HA 0.409 4.959 4.550 -0.001 0.000 0.337 27 Y C -0.055 175.976 175.900 0.218 0.000 0.965 27 Y CA -0.819 57.445 58.100 0.274 0.000 1.091 27 Y CB 2.663 41.162 38.460 0.065 0.000 1.182 27 Y HN 0.330 nan 8.280 nan 0.000 0.450 28 V N 4.562 124.646 119.914 0.283 0.000 2.370 28 V HA 0.226 4.346 4.120 -0.001 0.000 0.279 28 V C -0.080 176.111 176.094 0.161 0.000 1.029 28 V CA -0.291 62.044 62.300 0.057 0.000 0.870 28 V CB 0.851 32.571 31.823 -0.171 0.000 0.984 28 V HN 0.986 nan 8.190 nan 0.000 0.451 29 D N 3.596 124.087 120.400 0.152 0.000 4.471 29 D HA -0.240 4.399 4.640 -0.001 0.000 0.191 29 D C 0.858 177.232 176.300 0.123 0.000 0.625 29 D CA 2.257 56.351 54.000 0.156 0.000 1.190 29 D CB -0.537 40.368 40.800 0.176 0.000 0.677 29 D HN 0.921 nan 8.370 nan 0.000 0.467 30 D N -0.155 120.322 120.400 0.127 0.000 2.563 30 D HA 0.181 4.820 4.640 -0.001 0.000 0.237 30 D C 0.022 176.446 176.300 0.206 0.000 1.282 30 D CA 0.418 54.457 54.000 0.065 0.000 0.816 30 D CB -0.115 40.679 40.800 -0.011 0.000 1.066 30 D HN 0.447 nan 8.370 nan 0.000 0.501 31 T N -2.482 112.284 114.554 0.353 0.000 2.861 31 T HA 0.417 4.766 4.350 -0.001 0.000 0.287 31 T C -0.456 174.496 174.700 0.419 0.000 1.003 31 T CA -0.738 61.608 62.100 0.410 0.000 0.977 31 T CB 2.773 71.873 68.868 0.387 0.000 0.996 31 T HN -0.013 nan 8.240 nan 0.000 0.448 32 E N 2.099 122.435 120.200 0.227 0.000 2.338 32 E HA 0.379 4.728 4.350 -0.001 0.000 0.272 32 E C -0.283 176.347 176.600 0.049 0.000 1.029 32 E CA -0.489 55.829 56.400 -0.136 0.000 0.872 32 E CB 0.403 29.934 29.700 -0.282 0.000 1.015 32 E HN 0.750 nan 8.360 nan 0.000 0.417 33 F N 3.345 123.176 119.950 -0.199 0.000 2.876 33 F HA 0.239 4.766 4.527 -0.001 0.000 0.344 33 F C -0.795 174.901 175.800 -0.173 0.000 1.029 33 F CA -0.363 57.507 58.000 -0.216 0.000 1.154 33 F CB 0.436 39.344 39.000 -0.153 0.000 1.040 33 F HN 0.115 nan 8.300 nan 0.000 0.576 34 V N -0.105 119.297 119.914 -0.853 0.000 3.012 34 V HA 0.730 4.849 4.120 -0.001 0.000 0.307 34 V C -1.008 174.844 176.094 -0.403 0.000 1.166 34 V CA -1.142 60.844 62.300 -0.523 0.000 0.974 34 V CB 1.793 33.333 31.823 -0.471 0.000 1.040 34 V HN 0.457 nan 8.190 nan 0.000 0.428 35 R N 2.456 122.750 120.500 -0.343 0.000 2.604 35 R HA 0.710 5.050 4.340 -0.001 0.000 0.281 35 R C -2.487 173.509 176.300 -0.506 0.000 1.020 35 R CA -0.584 55.283 56.100 -0.387 0.000 0.899 35 R CB 2.299 32.417 30.300 -0.302 0.000 1.205 35 R HN 0.856 nan 8.270 nan 0.000 0.450 36 F N 3.522 123.040 119.950 -0.721 0.000 2.477 36 F HA 0.436 4.962 4.527 -0.001 0.000 0.335 36 F C -1.201 174.388 175.800 -0.352 0.000 1.130 36 F CA -0.597 57.032 58.000 -0.618 0.000 0.948 36 F CB 1.627 40.166 39.000 -0.768 0.000 1.154 36 F HN 0.444 nan 8.300 nan 0.000 0.439 37 D N 2.977 122.913 120.400 -0.774 0.000 2.593 37 D HA 0.145 4.784 4.640 -0.001 0.000 0.251 37 D C 0.464 176.358 176.300 -0.678 0.000 1.140 37 D CA -0.029 53.636 54.000 -0.559 0.000 0.855 37 D CB 2.159 42.750 40.800 -0.349 0.000 1.267 37 D HN 0.557 nan 8.370 nan 0.000 0.532 38 S N 2.241 117.669 115.700 -0.453 0.000 2.607 38 S HA -0.081 4.388 4.470 -0.001 0.000 0.224 38 S C 0.910 175.405 174.600 -0.175 0.000 0.969 38 S CA 0.377 58.409 58.200 -0.280 0.000 0.927 38 S CB 0.159 63.353 63.200 -0.010 0.000 0.772 38 S HN 0.316 nan 8.310 nan 0.000 0.533 39 D N 2.173 122.467 120.400 -0.176 0.000 2.371 39 D HA 0.306 4.945 4.640 -0.001 0.000 0.221 39 D C 0.922 177.144 176.300 -0.131 0.000 0.986 39 D CA 0.481 54.406 54.000 -0.124 0.000 0.899 39 D CB -0.085 40.651 40.800 -0.108 0.000 0.902 39 D HN 0.639 nan 8.370 nan 0.000 0.530 40 A N 0.547 123.260 122.820 -0.178 0.000 2.406 40 A HA 0.102 4.422 4.320 -0.001 0.000 0.243 40 A C 1.477 178.996 177.584 -0.109 0.000 1.082 40 A CA -0.179 51.767 52.037 -0.152 0.000 0.786 40 A CB 0.567 19.451 19.000 -0.193 0.000 1.029 40 A HN -0.007 nan 8.150 nan 0.000 0.495 41 E N 1.036 121.187 120.200 -0.081 0.000 2.110 41 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 41 E C -0.123 176.449 176.600 -0.046 0.000 0.988 41 E CA 1.731 58.098 56.400 -0.055 0.000 0.804 41 E CB 0.048 29.720 29.700 -0.046 0.000 0.745 41 E HN 0.625 nan 8.360 nan 0.000 0.458 42 N N 1.335 120.002 118.700 -0.055 0.000 2.727 42 N HA 0.230 4.970 4.740 -0.001 0.000 0.252 42 N C -2.736 172.745 175.510 -0.048 0.000 1.283 42 N CA -1.199 51.832 53.050 -0.032 0.000 0.782 42 N CB 1.588 40.065 38.487 -0.017 0.000 1.199 42 N HN 0.030 nan 8.380 nan 0.000 0.520 43 P HA 0.133 nan 4.420 nan 0.000 0.263 43 P C -0.240 177.075 177.300 0.025 0.000 1.195 43 P CA 0.396 63.376 63.100 -0.200 0.000 0.762 43 P CB 0.786 32.312 31.700 -0.291 0.000 0.799 44 R N 2.222 122.710 120.500 -0.020 0.000 2.698 44 R HA 0.333 4.672 4.340 -0.001 0.000 0.275 44 R C -0.746 175.720 176.300 0.276 0.000 1.001 44 R CA -0.941 55.304 56.100 0.241 0.000 0.896 44 R CB 1.309 31.664 30.300 0.091 0.000 1.218 44 R HN 0.367 nan 8.270 nan 0.000 0.462 45 Y N 1.444 121.952 120.300 0.346 0.000 2.702 45 Y HA -0.061 4.488 4.550 -0.001 0.000 0.336 45 Y C 0.701 176.557 175.900 -0.074 0.000 1.235 45 Y CA 1.149 59.400 58.100 0.252 0.000 1.492 45 Y CB 0.613 39.264 38.460 0.319 0.000 1.308 45 Y HN 0.467 nan 8.280 nan 0.000 0.589 46 E N 6.426 126.557 120.200 -0.115 0.000 2.248 46 E HA 0.390 4.739 4.350 -0.001 0.000 0.267 46 E C -2.873 173.530 176.600 -0.329 0.000 0.877 46 E CA -2.746 53.436 56.400 -0.364 0.000 0.759 46 E CB 1.826 31.354 29.700 -0.286 0.000 1.182 46 E HN 0.200 nan 8.360 nan 0.000 0.418 47 P HA 0.155 nan 4.420 nan 0.000 0.276 47 P C -0.438 176.741 177.300 -0.202 0.000 1.235 47 P CA -0.331 62.663 63.100 -0.175 0.000 0.772 47 P CB 0.879 32.493 31.700 -0.143 0.000 0.871 48 R N 1.367 121.748 120.500 -0.200 0.000 2.472 48 R HA 0.497 4.836 4.340 -0.001 0.000 0.279 48 R C 0.268 176.459 176.300 -0.182 0.000 0.953 48 R CA -0.268 55.719 56.100 -0.188 0.000 1.088 48 R CB 0.390 30.574 30.300 -0.193 0.000 1.197 48 R HN 0.529 nan 8.270 nan 0.000 0.536 49 A N 0.244 122.887 122.820 -0.295 0.000 2.488 49 A HA 0.465 4.785 4.320 -0.001 0.000 0.298 49 A C 0.592 177.913 177.584 -0.437 0.000 1.044 49 A CA -0.663 51.146 52.037 -0.380 0.000 0.693 49 A CB 1.611 20.256 19.000 -0.592 0.000 1.272 49 A HN 0.013 nan 8.150 nan 0.000 0.402 50 R N 1.463 121.847 120.500 -0.194 0.000 2.103 50 R HA -0.161 4.178 4.340 -0.001 0.000 0.242 50 R C 1.716 178.010 176.300 -0.009 0.000 1.142 50 R CA 2.411 58.471 56.100 -0.067 0.000 0.960 50 R CB -0.163 30.151 30.300 0.024 0.000 0.858 50 R HN 0.961 nan 8.270 nan 0.000 0.439 51 W N -0.693 120.660 121.300 0.090 0.000 2.480 51 W HA -0.131 4.528 4.660 -0.001 0.000 0.257 51 W C 1.114 177.715 176.519 0.136 0.000 1.235 51 W CA 0.204 57.605 57.345 0.094 0.000 1.218 51 W CB -0.489 29.014 29.460 0.073 0.000 1.131 51 W HN 0.040 nan 8.180 nan 0.000 0.606 52 M N 2.332 121.780 119.600 -0.253 0.000 2.506 52 M HA -0.060 4.420 4.480 -0.001 0.000 0.260 52 M C 2.269 178.705 176.300 0.227 0.000 1.104 52 M CA 1.600 56.842 55.300 -0.098 0.000 1.112 52 M CB -0.721 31.701 32.600 -0.296 0.000 1.401 52 M HN 0.224 nan 8.290 nan 0.000 0.473 53 E N -0.969 119.339 120.200 0.179 0.000 2.333 53 E HA -0.242 4.107 4.350 -0.001 0.000 0.198 53 E C 1.569 178.320 176.600 0.250 0.000 1.007 53 E CA 1.027 57.572 56.400 0.242 0.000 0.845 53 E CB -0.506 29.269 29.700 0.124 0.000 0.766 53 E HN 0.627 nan 8.360 nan 0.000 0.507 54 Q N 0.590 120.516 119.800 0.210 0.000 2.170 54 Q HA -0.084 4.255 4.340 -0.001 0.000 0.203 54 Q C 0.225 176.302 176.000 0.128 0.000 0.976 54 Q CA 0.737 56.641 55.803 0.168 0.000 0.858 54 Q CB 0.065 28.909 28.738 0.178 0.000 0.907 54 Q HN 0.343 nan 8.270 nan 0.000 0.433 55 E N 0.649 120.904 120.200 0.090 0.000 2.414 55 E HA 0.085 4.434 4.350 -0.001 0.000 0.263 55 E C 0.194 176.825 176.600 0.052 0.000 1.000 55 E CA 0.183 56.530 56.400 -0.089 0.000 0.914 55 E CB 0.634 29.996 29.700 -0.563 0.000 0.948 55 E HN 0.215 nan 8.360 nan 0.000 0.444 56 G N 2.790 111.613 108.800 0.040 0.000 2.553 56 G HA2 0.148 4.108 3.960 -0.001 0.000 0.278 56 G HA3 0.148 4.108 3.960 -0.001 0.000 0.278 56 G C -1.444 173.584 174.900 0.213 0.000 1.349 56 G CA -0.710 44.472 45.100 0.135 0.000 1.037 56 G HN 0.347 nan 8.290 nan 0.000 0.508 57 P HA 0.018 nan 4.420 nan 0.000 0.225 57 P C 1.030 178.462 177.300 0.221 0.000 1.156 57 P CA 0.993 64.268 63.100 0.292 0.000 0.787 57 P CB 0.437 32.254 31.700 0.194 0.000 0.802 58 E N -1.343 118.943 120.200 0.143 0.000 2.216 58 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 58 E C 1.914 178.551 176.600 0.062 0.000 0.988 58 E CA 0.395 56.854 56.400 0.099 0.000 0.834 58 E CB -0.415 29.335 29.700 0.083 0.000 0.772 58 E HN 0.270 nan 8.360 nan 0.000 0.479 59 Y N -0.339 119.898 120.300 -0.106 0.000 2.200 59 Y HA -0.229 4.320 4.550 -0.001 0.000 0.290 59 Y C 1.487 177.213 175.900 -0.289 0.000 1.137 59 Y CA 1.571 59.517 58.100 -0.257 0.000 1.163 59 Y CB -0.257 37.950 38.460 -0.423 0.000 0.988 59 Y HN 0.055 nan 8.280 nan 0.000 0.518 60 W N 0.881 122.192 121.300 0.019 0.000 2.402 60 W HA -0.089 4.571 4.660 -0.001 0.000 0.286 60 W C 2.232 178.682 176.519 -0.114 0.000 1.221 60 W CA 1.124 58.432 57.345 -0.060 0.000 1.257 60 W CB -0.118 29.398 29.460 0.093 0.000 1.120 60 W HN 0.103 nan 8.180 nan 0.000 0.551 61 E N 0.259 120.535 120.200 0.127 0.000 2.028 61 E HA -0.193 4.156 4.350 -0.001 0.000 0.190 61 E C 2.306 178.865 176.600 -0.069 0.000 0.984 61 E CA 0.834 57.264 56.400 0.051 0.000 0.800 61 E CB -0.382 29.355 29.700 0.062 0.000 0.758 61 E HN 0.043 nan 8.360 nan 0.000 0.448 62 R N 1.162 121.582 120.500 -0.133 0.000 2.091 62 R HA -0.196 4.143 4.340 -0.001 0.000 0.238 62 R C 1.729 177.830 176.300 -0.332 0.000 1.136 62 R CA 1.439 57.425 56.100 -0.189 0.000 0.959 62 R CB -0.101 30.107 30.300 -0.154 0.000 0.856 62 R HN 0.140 nan 8.270 nan 0.000 0.437 63 E N -0.209 119.651 120.200 -0.566 0.000 2.106 63 E HA -0.092 4.257 4.350 -0.001 0.000 0.192 63 E C 1.932 178.152 176.600 -0.633 0.000 0.984 63 E CA 1.574 57.470 56.400 -0.841 0.000 0.806 63 E CB -0.343 28.496 29.700 -1.435 0.000 0.750 63 E HN 0.388 nan 8.360 nan 0.000 0.458 64 T N 1.560 115.942 114.554 -0.285 0.000 2.857 64 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 64 T C 1.933 176.548 174.700 -0.142 0.000 1.048 64 T CA 1.015 63.082 62.100 -0.055 0.000 1.139 64 T CB -0.049 68.920 68.868 0.169 0.000 0.874 64 T HN 0.196 nan 8.240 nan 0.000 0.455 65 Q N 0.727 120.450 119.800 -0.128 0.000 2.050 65 Q HA -0.070 4.269 4.340 -0.001 0.000 0.202 65 Q C 2.356 178.266 176.000 -0.150 0.000 0.980 65 Q CA 1.290 57.030 55.803 -0.105 0.000 0.840 65 Q CB -0.142 28.549 28.738 -0.078 0.000 0.898 65 Q HN 0.381 nan 8.270 nan 0.000 0.424 66 K N 0.370 120.648 120.400 -0.203 0.000 2.103 66 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 66 K C 1.932 178.401 176.600 -0.218 0.000 1.048 66 K CA 1.160 57.327 56.287 -0.201 0.000 0.930 66 K CB -0.109 32.242 32.500 -0.249 0.000 0.716 66 K HN 0.200 nan 8.250 nan 0.000 0.444 67 A N 1.459 124.087 122.820 -0.319 0.000 1.873 67 A HA -0.146 4.173 4.320 -0.001 0.000 0.215 67 A C 1.819 179.201 177.584 -0.336 0.000 1.186 67 A CA 1.401 53.184 52.037 -0.425 0.000 0.616 67 A CB -0.339 17.998 19.000 -1.106 0.000 0.823 67 A HN 0.186 nan 8.150 nan 0.000 0.442 68 K N -0.413 119.832 120.400 -0.257 0.000 2.074 68 K HA -0.162 4.157 4.320 -0.001 0.000 0.209 68 K C 2.117 178.649 176.600 -0.113 0.000 1.048 68 K CA 1.391 57.624 56.287 -0.091 0.000 0.926 68 K CB -0.979 31.508 32.500 -0.022 0.000 0.713 68 K HN 0.482 nan 8.250 nan 0.000 0.444 69 G N 2.150 110.882 108.800 -0.114 0.000 2.446 69 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.217 69 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.217 69 G C 1.450 176.293 174.900 -0.096 0.000 1.168 69 G CA 0.844 45.893 45.100 -0.086 0.000 0.771 69 G HN 0.264 nan 8.290 nan 0.000 0.551 70 N N 0.378 118.995 118.700 -0.138 0.000 2.142 70 N HA -0.067 4.672 4.740 -0.001 0.000 0.186 70 N C 2.024 177.275 175.510 -0.432 0.000 1.023 70 N CA 1.119 54.089 53.050 -0.133 0.000 0.852 70 N CB -0.405 38.046 38.487 -0.061 0.000 0.998 70 N HN 0.591 nan 8.380 nan 0.000 0.424 71 E N 1.110 120.852 120.200 -0.763 0.000 2.058 71 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 71 E C 1.650 178.074 176.600 -0.293 0.000 0.997 71 E CA 1.126 56.996 56.400 -0.882 0.000 0.801 71 E CB 0.066 29.536 29.700 -0.384 0.000 0.746 71 E HN 0.405 nan 8.360 nan 0.000 0.450 72 Q N 0.063 119.772 119.800 -0.152 0.000 2.045 72 Q HA -0.191 4.149 4.340 -0.001 0.000 0.206 72 Q C 2.405 178.393 176.000 -0.020 0.000 0.991 72 Q CA 1.741 57.510 55.803 -0.056 0.000 0.851 72 Q CB -0.331 28.384 28.738 -0.039 0.000 0.911 72 Q HN 0.191 nan 8.270 nan 0.000 0.418 73 S N -0.037 115.662 115.700 -0.001 0.000 2.353 73 S HA -0.153 4.316 4.470 -0.001 0.000 0.222 73 S C 1.718 176.354 174.600 0.060 0.000 1.035 73 S CA 1.041 59.263 58.200 0.037 0.000 1.025 73 S CB -0.265 62.978 63.200 0.072 0.000 0.902 73 S HN 0.295 nan 8.310 nan 0.000 0.440 74 F N 1.979 121.875 119.950 -0.089 0.000 2.202 74 F HA 0.028 4.555 4.527 -0.001 0.000 0.301 74 F C 2.541 178.342 175.800 0.002 0.000 1.082 74 F CA 1.212 59.211 58.000 -0.002 0.000 1.313 74 F CB -0.409 38.619 39.000 0.046 0.000 1.024 74 F HN 0.161 nan 8.300 nan 0.000 0.495 75 R N -0.468 120.112 120.500 0.133 0.000 2.105 75 R HA -0.146 4.193 4.340 -0.001 0.000 0.239 75 R C 2.010 178.329 176.300 0.032 0.000 1.135 75 R CA 1.645 57.790 56.100 0.076 0.000 0.967 75 R CB -0.659 29.663 30.300 0.036 0.000 0.861 75 R HN 0.201 nan 8.270 nan 0.000 0.442 76 V N 0.683 120.598 119.914 0.002 0.000 2.878 76 V HA -0.107 4.012 4.120 -0.001 0.000 0.250 76 V C 1.389 177.434 176.094 -0.082 0.000 1.075 76 V CA 1.253 63.531 62.300 -0.036 0.000 1.096 76 V CB -0.200 31.601 31.823 -0.036 0.000 0.724 76 V HN 0.185 nan 8.190 nan 0.000 0.467 77 D N 0.726 121.069 120.400 -0.095 0.000 2.097 77 D HA -0.130 4.509 4.640 -0.001 0.000 0.195 77 D C 2.179 178.378 176.300 -0.168 0.000 0.989 77 D CA 1.211 55.107 54.000 -0.174 0.000 0.827 77 D CB -0.220 40.429 40.800 -0.251 0.000 0.966 77 D HN 0.300 nan 8.370 nan 0.000 0.456 78 L N 0.610 121.800 121.223 -0.055 0.000 2.129 78 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 78 L C 2.635 179.464 176.870 -0.068 0.000 1.087 78 L CA 1.193 56.031 54.840 -0.002 0.000 0.757 78 L CB -0.158 41.959 42.059 0.095 0.000 0.896 78 L HN 0.009 nan 8.230 nan 0.000 0.434 79 R N -0.891 119.558 120.500 -0.085 0.000 2.066 79 R HA -0.104 4.235 4.340 -0.001 0.000 0.232 79 R C 2.248 178.426 176.300 -0.203 0.000 1.131 79 R CA 1.886 57.923 56.100 -0.106 0.000 0.955 79 R CB -0.738 29.517 30.300 -0.075 0.000 0.851 79 R HN 0.389 nan 8.270 nan 0.000 0.432 80 T N 2.229 116.609 114.554 -0.290 0.000 2.720 80 T HA -0.100 4.249 4.350 -0.001 0.000 0.268 80 T C 1.924 176.143 174.700 -0.801 0.000 1.037 80 T CA 0.843 62.633 62.100 -0.516 0.000 1.144 80 T CB -0.169 68.369 68.868 -0.549 0.000 0.864 80 T HN 0.056 nan 8.240 nan 0.000 0.444 81 L N 0.553 121.397 121.223 -0.632 0.000 2.079 81 L HA -0.049 4.290 4.340 -0.001 0.000 0.210 81 L C 2.532 179.237 176.870 -0.275 0.000 1.081 81 L CA 1.538 56.050 54.840 -0.547 0.000 0.752 81 L CB -1.072 40.643 42.059 -0.573 0.000 0.896 81 L HN 0.349 nan 8.230 nan 0.000 0.433 82 L N -0.649 120.443 121.223 -0.218 0.000 2.131 82 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 82 L C 2.494 179.318 176.870 -0.076 0.000 1.092 82 L CA 1.272 56.040 54.840 -0.120 0.000 0.759 82 L CB -0.833 41.166 42.059 -0.100 0.000 0.903 82 L HN 0.326 nan 8.230 nan 0.000 0.435 83 G N -1.624 107.083 108.800 -0.155 0.000 2.484 83 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.218 83 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.218 83 G C 1.216 176.140 174.900 0.039 0.000 1.130 83 G CA 0.166 45.215 45.100 -0.084 0.000 0.784 83 G HN 0.228 nan 8.290 nan 0.000 0.543 84 Y N -0.603 119.622 120.300 -0.125 0.000 2.269 84 Y HA 0.172 4.722 4.550 -0.001 0.000 0.294 84 Y C 1.818 177.562 175.900 -0.261 0.000 1.120 84 Y CA -0.425 57.533 58.100 -0.236 0.000 1.159 84 Y CB -0.602 37.637 38.460 -0.368 0.000 1.024 84 Y HN 0.264 nan 8.280 nan 0.000 0.532 85 Y N 0.225 120.557 120.300 0.053 0.000 2.461 85 Y HA 0.130 4.679 4.550 -0.001 0.000 0.277 85 Y C 0.831 176.741 175.900 0.017 0.000 1.182 85 Y CA -0.285 57.833 58.100 0.029 0.000 1.276 85 Y CB -0.308 38.165 38.460 0.023 0.000 1.087 85 Y HN 0.063 nan 8.280 nan 0.000 0.519 86 N N 1.860 120.632 118.700 0.120 0.000 2.714 86 N HA -0.243 4.496 4.740 -0.001 0.000 0.252 86 N C -0.746 174.811 175.510 0.078 0.000 1.014 86 N CA 0.663 53.758 53.050 0.075 0.000 0.735 86 N CB -0.885 37.638 38.487 0.059 0.000 0.924 86 N HN 0.523 nan 8.380 nan 0.000 0.540 87 Q N -0.378 119.462 119.800 0.066 0.000 2.215 87 Q HA 0.414 4.753 4.340 -0.001 0.000 0.256 87 Q C 0.152 176.178 176.000 0.043 0.000 0.972 87 Q CA -0.612 55.221 55.803 0.051 0.000 0.889 87 Q CB 1.333 30.059 28.738 -0.021 0.000 1.281 87 Q HN 0.355 nan 8.270 nan 0.000 0.456 88 S N 0.297 116.042 115.700 0.075 0.000 2.576 88 S HA 0.051 4.520 4.470 -0.001 0.000 0.276 88 S C 0.506 175.155 174.600 0.081 0.000 1.339 88 S CA -0.091 58.152 58.200 0.072 0.000 1.039 88 S CB 0.552 63.798 63.200 0.076 0.000 0.902 88 S HN 0.550 nan 8.310 nan 0.000 0.516 89 K N 2.699 123.132 120.400 0.056 0.000 2.459 89 K HA 0.116 4.436 4.320 -0.001 0.000 0.193 89 K C 1.502 178.139 176.600 0.063 0.000 1.030 89 K CA 0.630 56.948 56.287 0.052 0.000 1.026 89 K CB -0.024 32.494 32.500 0.030 0.000 0.809 89 K HN 0.724 nan 8.250 nan 0.000 0.504 90 G N 0.334 109.172 108.800 0.065 0.000 3.337 90 G HA2 0.128 4.088 3.960 -0.001 0.000 0.246 90 G HA3 0.128 4.088 3.960 -0.001 0.000 0.246 90 G C 0.273 175.202 174.900 0.049 0.000 1.131 90 G CA -0.252 44.878 45.100 0.049 0.000 0.773 90 G HN 0.234 nan 8.290 nan 0.000 0.544 91 G N -0.350 108.506 108.800 0.093 0.000 2.471 91 G HA2 0.446 4.406 3.960 -0.001 0.000 0.332 91 G HA3 0.446 4.406 3.960 -0.001 0.000 0.332 91 G C -0.504 174.383 174.900 -0.020 0.000 1.176 91 G CA -0.299 44.819 45.100 0.029 0.000 0.949 91 G HN 0.145 nan 8.290 nan 0.000 0.488 92 S N -0.110 115.459 115.700 -0.219 0.000 2.537 92 S HA 0.542 5.011 4.470 -0.001 0.000 0.275 92 S C -0.560 173.705 174.600 -0.558 0.000 1.272 92 S CA -0.614 57.451 58.200 -0.224 0.000 1.050 92 S CB 0.095 63.196 63.200 -0.164 0.000 0.961 92 S HN 0.559 nan 8.310 nan 0.000 0.496 93 H N 1.814 120.853 119.070 -0.051 0.000 3.012 93 H HA 0.374 4.929 4.556 -0.001 0.000 0.367 93 H C -1.007 174.255 175.328 -0.110 0.000 1.211 93 H CA -0.646 55.320 56.048 -0.137 0.000 1.139 93 H CB 1.911 31.622 29.762 -0.086 0.000 1.838 93 H HN 0.505 nan 8.280 nan 0.000 0.550 94 T N 3.077 117.562 114.554 -0.116 0.000 2.812 94 T HA 0.471 4.820 4.350 -0.001 0.000 0.282 94 T C 0.447 175.166 174.700 0.031 0.000 0.990 94 T CA -0.581 61.503 62.100 -0.027 0.000 0.960 94 T CB 0.952 69.793 68.868 -0.044 0.000 0.948 94 T HN 0.286 nan 8.240 nan 0.000 0.438 95 I N 3.106 123.796 120.570 0.200 0.000 2.377 95 I HA 0.440 4.609 4.170 -0.001 0.000 0.293 95 I C 0.030 176.314 176.117 0.278 0.000 0.987 95 I CA -0.717 60.759 61.300 0.294 0.000 1.185 95 I CB 1.655 39.873 38.000 0.363 0.000 1.341 95 I HN 0.442 nan 8.210 nan 0.000 0.455 96 Q N 4.568 124.509 119.800 0.235 0.000 2.423 96 Q HA 0.781 5.120 4.340 -0.001 0.000 0.278 96 Q C -1.533 174.524 176.000 0.096 0.000 1.097 96 Q CA -0.829 55.068 55.803 0.155 0.000 0.809 96 Q CB 3.583 32.382 28.738 0.102 0.000 1.391 96 Q HN 0.422 nan 8.270 nan 0.000 0.428 97 V N 1.784 121.689 119.914 -0.016 0.000 2.808 97 V HA 0.522 4.642 4.120 -0.001 0.000 0.308 97 V C -0.893 175.059 176.094 -0.237 0.000 1.099 97 V CA -0.678 61.505 62.300 -0.195 0.000 0.920 97 V CB 1.920 33.548 31.823 -0.325 0.000 1.014 97 V HN 0.673 nan 8.190 nan 0.000 0.425 98 I N 2.941 123.341 120.570 -0.283 0.000 2.339 98 I HA 0.599 4.768 4.170 -0.001 0.000 0.290 98 I C 0.044 176.097 176.117 -0.106 0.000 0.994 98 I CA 0.050 61.097 61.300 -0.421 0.000 1.191 98 I CB 1.781 39.433 38.000 -0.579 0.000 1.343 98 I HN 0.676 nan 8.210 nan 0.000 0.458 99 S N 4.165 119.885 115.700 0.033 0.000 2.538 99 S HA 0.959 5.429 4.470 -0.001 0.000 0.288 99 S C -0.430 174.398 174.600 0.380 0.000 1.108 99 S CA -0.136 58.201 58.200 0.229 0.000 0.971 99 S CB 1.732 65.064 63.200 0.220 0.000 1.041 99 S HN 1.008 nan 8.310 nan 0.000 0.483 100 G N 1.214 110.293 108.800 0.465 0.000 2.359 100 G HA2 0.343 4.302 3.960 -0.001 0.000 0.293 100 G HA3 0.343 4.302 3.960 -0.001 0.000 0.293 100 G C -0.952 174.254 174.900 0.509 0.000 1.300 100 G CA -0.082 45.321 45.100 0.504 0.000 0.888 100 G HN 1.707 nan 8.290 nan 0.000 0.541 101 c N -1.159 117.682 118.600 0.401 0.000 2.563 101 c HA 0.897 5.466 4.570 -0.001 0.000 0.314 101 c C -0.340 173.922 174.090 0.286 0.000 1.199 101 c CA -0.962 55.532 56.329 0.275 0.000 1.564 101 c CB 1.385 43.987 42.510 0.154 0.000 2.173 101 c HN 0.998 nan 8.230 nan 0.000 0.485 102 E N 1.717 122.046 120.200 0.215 0.000 2.151 102 E HA 0.665 5.014 4.350 -0.001 0.000 0.275 102 E C -1.316 175.338 176.600 0.089 0.000 0.936 102 E CA -0.377 56.136 56.400 0.189 0.000 0.777 102 E CB 1.585 31.416 29.700 0.219 0.000 1.108 102 E HN 0.710 nan 8.360 nan 0.000 0.401 103 V N 3.512 123.481 119.914 0.092 0.000 2.588 103 V HA 0.490 4.609 4.120 -0.001 0.000 0.304 103 V C 0.705 176.825 176.094 0.044 0.000 1.042 103 V CA -0.715 61.619 62.300 0.057 0.000 0.877 103 V CB 1.738 33.599 31.823 0.063 0.000 0.996 103 V HN 0.816 nan 8.190 nan 0.000 0.425 104 G N 1.926 110.735 108.800 0.016 0.000 2.616 104 G HA2 0.347 4.306 3.960 -0.001 0.000 0.268 104 G HA3 0.347 4.306 3.960 -0.001 0.000 0.268 104 G C 1.155 176.061 174.900 0.011 0.000 1.213 104 G CA 0.324 45.424 45.100 -0.001 0.000 0.926 104 G HN 0.944 nan 8.290 nan 0.000 0.523 105 S N -0.239 115.461 115.700 -0.001 0.000 2.419 105 S HA -0.177 4.292 4.470 -0.001 0.000 0.233 105 S C 1.678 176.281 174.600 0.004 0.000 1.016 105 S CA 1.688 59.895 58.200 0.012 0.000 0.974 105 S CB -0.242 62.958 63.200 -0.001 0.000 0.786 105 S HN 0.734 nan 8.310 nan 0.000 0.492 106 D N 1.238 121.636 120.400 -0.004 0.000 2.310 106 D HA 0.092 4.731 4.640 -0.001 0.000 0.212 106 D C 1.567 177.861 176.300 -0.010 0.000 0.965 106 D CA 1.024 55.018 54.000 -0.009 0.000 0.879 106 D CB -0.956 39.837 40.800 -0.012 0.000 0.921 106 D HN 0.681 nan 8.370 nan 0.000 0.510 107 G N 0.045 108.842 108.800 -0.005 0.000 2.195 107 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.224 107 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.224 107 G C 0.288 175.182 174.900 -0.011 0.000 0.990 107 G CA -0.112 44.982 45.100 -0.009 0.000 0.639 107 G HN 0.415 nan 8.290 nan 0.000 0.514 108 R N -0.068 120.426 120.500 -0.010 0.000 2.441 108 R HA 0.455 4.794 4.340 -0.001 0.000 0.284 108 R C 0.266 176.561 176.300 -0.009 0.000 1.070 108 R CA -0.738 55.354 56.100 -0.013 0.000 1.047 108 R CB 1.085 31.376 30.300 -0.015 0.000 1.016 108 R HN 0.272 nan 8.270 nan 0.000 0.477 109 L N 4.464 125.679 121.223 -0.013 0.000 2.530 109 L HA -0.013 4.326 4.340 -0.001 0.000 0.273 109 L C 0.726 177.582 176.870 -0.023 0.000 1.141 109 L CA 0.654 55.486 54.840 -0.013 0.000 0.905 109 L CB 0.252 42.300 42.059 -0.019 0.000 1.202 109 L HN 0.698 nan 8.230 nan 0.000 0.473 110 L N 3.378 124.589 121.223 -0.019 0.000 2.022 110 L HA 0.107 4.446 4.340 -0.001 0.000 0.204 110 L C 0.951 177.781 176.870 -0.066 0.000 1.076 110 L CA 0.816 55.637 54.840 -0.032 0.000 0.749 110 L CB -0.139 41.911 42.059 -0.016 0.000 0.903 110 L HN 0.646 nan 8.230 nan 0.000 0.439 111 R N -0.622 119.818 120.500 -0.100 0.000 2.725 111 R HA 0.583 4.922 4.340 -0.001 0.000 0.277 111 R C -1.050 175.062 176.300 -0.314 0.000 0.987 111 R CA -0.263 55.695 56.100 -0.236 0.000 0.901 111 R CB 2.028 32.136 30.300 -0.321 0.000 1.207 111 R HN 0.044 nan 8.270 nan 0.000 0.463 112 G N 2.380 110.956 108.800 -0.374 0.000 2.643 112 G HA2 0.528 4.487 3.960 -0.001 0.000 0.305 112 G HA3 0.528 4.487 3.960 -0.001 0.000 0.305 112 G C -1.711 173.021 174.900 -0.280 0.000 1.387 112 G CA -0.342 44.615 45.100 -0.240 0.000 0.982 112 G HN 0.374 nan 8.290 nan 0.000 0.501 113 Y N 0.297 120.672 120.300 0.125 0.000 2.387 113 Y HA 0.671 5.221 4.550 -0.001 0.000 0.336 113 Y C 0.388 176.383 175.900 0.157 0.000 1.067 113 Y CA -0.921 57.252 58.100 0.122 0.000 1.114 113 Y CB 2.798 41.319 38.460 0.103 0.000 1.208 113 Y HN 0.473 nan 8.280 nan 0.000 0.458 114 Q N 2.987 122.982 119.800 0.324 0.000 3.402 114 Q HA 0.234 4.574 4.340 -0.001 0.000 0.196 114 Q C -1.983 174.259 176.000 0.403 0.000 0.825 114 Q CA -0.523 55.478 55.803 0.330 0.000 0.814 114 Q CB 0.736 29.697 28.738 0.372 0.000 1.454 114 Q HN 0.729 nan 8.270 nan 0.000 0.460 115 Q N 1.999 121.967 119.800 0.280 0.000 2.337 115 Q HA 0.519 4.858 4.340 -0.001 0.000 0.270 115 Q C -1.063 175.087 176.000 0.249 0.000 1.043 115 Q CA -0.952 55.048 55.803 0.329 0.000 0.794 115 Q CB 1.805 30.682 28.738 0.230 0.000 1.281 115 Q HN 0.362 nan 8.270 nan 0.000 0.446 116 Y N 0.640 121.124 120.300 0.306 0.000 2.420 116 Y HA 0.735 5.284 4.550 -0.001 0.000 0.334 116 Y C -0.088 175.991 175.900 0.297 0.000 1.094 116 Y CA -0.671 57.610 58.100 0.301 0.000 1.126 116 Y CB 2.283 40.962 38.460 0.365 0.000 1.217 116 Y HN 0.838 nan 8.280 nan 0.000 0.462 117 A N 2.045 125.092 122.820 0.378 0.000 2.435 117 A HA 0.674 4.993 4.320 -0.001 0.000 0.304 117 A C -2.366 175.410 177.584 0.320 0.000 1.064 117 A CA -0.685 51.550 52.037 0.331 0.000 0.727 117 A CB 1.075 20.201 19.000 0.211 0.000 1.284 117 A HN 0.647 nan 8.150 nan 0.000 0.415 118 Y N 1.110 121.502 120.300 0.154 0.000 2.350 118 Y HA 0.436 4.985 4.550 -0.001 0.000 0.338 118 Y C -0.235 175.689 175.900 0.041 0.000 0.961 118 Y CA -0.630 57.499 58.100 0.047 0.000 1.100 118 Y CB 1.218 39.662 38.460 -0.026 0.000 1.179 118 Y HN 0.907 nan 8.280 nan 0.000 0.454 119 D N 4.400 124.495 120.400 -0.509 0.000 2.702 119 D HA -0.191 4.448 4.640 -0.001 0.000 0.233 119 D C 1.165 177.389 176.300 -0.126 0.000 1.164 119 D CA 2.127 55.909 54.000 -0.363 0.000 0.638 119 D CB -1.103 39.414 40.800 -0.470 0.000 1.041 119 D HN 1.186 nan 8.370 nan 0.000 0.422 120 G N -2.371 106.407 108.800 -0.036 0.000 2.175 120 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.244 120 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.244 120 G C 0.449 175.385 174.900 0.061 0.000 0.982 120 G CA 0.166 45.276 45.100 0.018 0.000 0.641 120 G HN 0.628 nan 8.290 nan 0.000 0.527 121 C N 1.676 121.033 119.300 0.095 0.000 2.417 121 C HA 0.561 5.021 4.460 -0.001 0.000 0.324 121 C C 0.283 175.398 174.990 0.208 0.000 1.240 121 C CA -1.405 57.694 59.018 0.136 0.000 1.632 121 C CB 1.288 29.108 27.740 0.133 0.000 2.241 121 C HN 0.474 nan 8.230 nan 0.000 0.499 122 D N 0.990 121.502 120.400 0.187 0.000 2.648 122 D HA -0.079 4.560 4.640 -0.001 0.000 0.229 122 D C -0.068 176.407 176.300 0.291 0.000 1.119 122 D CA 1.051 55.184 54.000 0.221 0.000 0.850 122 D CB 0.803 41.700 40.800 0.163 0.000 1.169 122 D HN 0.746 nan 8.370 nan 0.000 0.489 123 Y N 3.121 123.541 120.300 0.201 0.000 2.687 123 Y HA 0.357 4.906 4.550 -0.001 0.000 0.246 123 Y C 0.359 176.334 175.900 0.125 0.000 1.061 123 Y CA 0.134 58.341 58.100 0.178 0.000 1.400 123 Y CB 0.583 39.175 38.460 0.219 0.000 1.325 123 Y HN 0.417 nan 8.280 nan 0.000 0.498 124 I N 0.544 121.271 120.570 0.263 0.000 2.865 124 I HA 0.679 4.848 4.170 -0.001 0.000 0.302 124 I C -1.692 174.686 176.117 0.436 0.000 1.140 124 I CA -1.074 60.326 61.300 0.166 0.000 1.021 124 I CB 2.152 40.102 38.000 -0.082 0.000 1.233 124 I HN 0.248 nan 8.210 nan 0.000 0.427 125 A N 5.307 128.413 122.820 0.476 0.000 2.549 125 A HA 0.633 4.952 4.320 -0.001 0.000 0.297 125 A C -1.850 176.110 177.584 0.627 0.000 1.061 125 A CA -0.532 51.826 52.037 0.535 0.000 0.690 125 A CB 1.587 20.788 19.000 0.335 0.000 1.287 125 A HN 0.587 nan 8.150 nan 0.000 0.402 126 L N 1.874 123.379 121.223 0.470 0.000 2.410 126 L HA 0.273 4.612 4.340 -0.001 0.000 0.273 126 L C 0.117 176.965 176.870 -0.037 0.000 1.144 126 L CA -0.078 54.733 54.840 -0.049 0.000 0.863 126 L CB -0.074 41.889 42.059 -0.160 0.000 1.140 126 L HN 0.685 nan 8.230 nan 0.000 0.463 127 N N 3.412 122.031 118.700 -0.135 0.000 2.415 127 N HA -0.009 4.730 4.740 -0.001 0.000 0.248 127 N C 0.818 176.273 175.510 -0.091 0.000 1.271 127 N CA -0.011 52.995 53.050 -0.073 0.000 0.913 127 N CB 0.544 38.984 38.487 -0.077 0.000 1.129 127 N HN 0.629 nan 8.380 nan 0.000 0.444 128 E N 0.145 120.311 120.200 -0.057 0.000 2.209 128 E HA -0.228 4.122 4.350 -0.001 0.000 0.196 128 E C 0.509 177.060 176.600 -0.081 0.000 0.993 128 E CA 1.256 57.615 56.400 -0.069 0.000 0.819 128 E CB 0.002 29.672 29.700 -0.049 0.000 0.745 128 E HN 0.618 nan 8.360 nan 0.000 0.477 129 D N 0.033 120.384 120.400 -0.081 0.000 2.350 129 D HA -0.144 4.496 4.640 -0.001 0.000 0.216 129 D C 0.805 177.043 176.300 -0.104 0.000 0.968 129 D CA 0.372 54.324 54.000 -0.081 0.000 0.894 129 D CB -0.264 40.494 40.800 -0.069 0.000 0.909 129 D HN 0.146 nan 8.370 nan 0.000 0.520 130 L N -1.754 119.383 121.223 -0.144 0.000 4.040 130 L HA -0.302 4.037 4.340 -0.001 0.000 0.410 130 L C 1.042 177.790 176.870 -0.204 0.000 1.187 130 L CA 0.764 55.500 54.840 -0.174 0.000 0.956 130 L CB -1.556 40.439 42.059 -0.107 0.000 2.022 130 L HN 0.190 nan 8.230 nan 0.000 0.897 131 K N -1.264 118.996 120.400 -0.233 0.000 2.550 131 K HA 0.176 4.495 4.320 -0.001 0.000 0.205 131 K C 0.858 177.293 176.600 -0.275 0.000 1.429 131 K CA 0.971 57.138 56.287 -0.200 0.000 0.997 131 K CB 1.117 33.556 32.500 -0.102 0.000 1.328 131 K HN 0.475 nan 8.250 nan 0.000 0.546 132 T N -1.838 112.526 114.554 -0.316 0.000 2.927 132 T HA 0.551 4.901 4.350 -0.001 0.000 0.286 132 T C -0.839 173.599 174.700 -0.437 0.000 1.040 132 T CA -0.858 61.077 62.100 -0.275 0.000 1.010 132 T CB 1.240 70.069 68.868 -0.065 0.000 1.177 132 T HN 0.072 nan 8.240 nan 0.000 0.546 133 W N 0.237 121.585 121.300 0.080 0.000 2.736 133 W HA 0.613 5.272 4.660 -0.001 0.000 0.355 133 W C -0.386 176.159 176.519 0.043 0.000 1.102 133 W CA -0.806 56.593 57.345 0.089 0.000 1.164 133 W CB 1.811 31.343 29.460 0.120 0.000 1.422 133 W HN 0.901 nan 8.180 nan 0.000 0.572 134 T N -0.402 114.344 114.554 0.320 0.000 2.890 134 T HA 0.763 5.112 4.350 -0.001 0.000 0.295 134 T C -0.709 174.046 174.700 0.091 0.000 0.993 134 T CA -0.790 61.404 62.100 0.157 0.000 0.979 134 T CB 1.159 70.097 68.868 0.116 0.000 0.967 134 T HN 0.624 nan 8.240 nan 0.000 0.441 135 A N 2.099 124.908 122.820 -0.019 0.000 2.312 135 A HA 0.859 5.178 4.320 -0.001 0.000 0.326 135 A C 1.313 178.830 177.584 -0.111 0.000 1.172 135 A CA -0.494 51.450 52.037 -0.156 0.000 0.821 135 A CB 0.711 19.549 19.000 -0.271 0.000 1.166 135 A HN 1.243 nan 8.150 nan 0.000 0.493 136 A N 1.406 124.151 122.820 -0.125 0.000 2.021 136 A HA 0.345 4.664 4.320 -0.001 0.000 0.216 136 A C 0.665 178.225 177.584 -0.040 0.000 1.163 136 A CA 1.589 53.605 52.037 -0.035 0.000 0.676 136 A CB -0.241 18.781 19.000 0.037 0.000 0.818 136 A HN 0.958 nan 8.150 nan 0.000 0.453 137 D N -3.961 116.376 120.400 -0.105 0.000 2.759 137 D HA 0.206 4.845 4.640 -0.001 0.000 0.321 137 D C 0.730 176.924 176.300 -0.176 0.000 1.267 137 D CA -0.618 53.334 54.000 -0.080 0.000 0.933 137 D CB -0.288 40.530 40.800 0.030 0.000 1.431 137 D HN -0.155 nan 8.370 nan 0.000 0.504 138 M N 0.274 119.780 119.600 -0.157 0.000 2.089 138 M HA -0.147 4.332 4.480 -0.001 0.000 0.257 138 M C 2.084 178.172 176.300 -0.352 0.000 1.071 138 M CA 2.607 57.773 55.300 -0.223 0.000 1.096 138 M CB -1.654 30.841 32.600 -0.175 0.000 1.330 138 M HN 0.688 nan 8.290 nan 0.000 0.403 139 A N -0.166 122.400 122.820 -0.423 0.000 1.930 139 A HA 0.116 4.436 4.320 -0.001 0.000 0.217 139 A C 2.360 179.640 177.584 -0.507 0.000 1.175 139 A CA 1.742 53.441 52.037 -0.562 0.000 0.627 139 A CB -0.795 17.630 19.000 -0.958 0.000 0.815 139 A HN 0.518 nan 8.150 nan 0.000 0.443 140 A N -0.943 121.526 122.820 -0.585 0.000 2.121 140 A HA 0.103 4.423 4.320 -0.001 0.000 0.218 140 A C 1.922 179.091 177.584 -0.693 0.000 1.154 140 A CA 1.235 52.689 52.037 -0.972 0.000 0.679 140 A CB -0.425 17.886 19.000 -1.148 0.000 0.795 140 A HN 0.399 nan 8.150 nan 0.000 0.458 141 L N -0.848 120.038 121.223 -0.562 0.000 2.156 141 L HA -0.061 4.278 4.340 -0.001 0.000 0.208 141 L C 2.135 178.609 176.870 -0.660 0.000 1.095 141 L CA 1.068 55.568 54.840 -0.567 0.000 0.770 141 L CB -0.374 41.400 42.059 -0.476 0.000 0.914 141 L HN 0.352 nan 8.230 nan 0.000 0.439 142 I N -1.196 118.978 120.570 -0.660 0.000 2.179 142 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 142 I C 2.319 178.092 176.117 -0.574 0.000 1.088 142 I CA 1.576 62.481 61.300 -0.659 0.000 1.357 142 I CB -0.855 36.522 38.000 -1.038 0.000 1.051 142 I HN 0.166 nan 8.210 nan 0.000 0.409 143 T N 0.529 114.698 114.554 -0.642 0.000 2.746 143 T HA -0.219 4.130 4.350 -0.001 0.000 0.267 143 T C 1.992 176.121 174.700 -0.952 0.000 1.039 143 T CA 1.214 62.815 62.100 -0.831 0.000 1.142 143 T CB -0.206 68.091 68.868 -0.952 0.000 0.866 143 T HN 0.261 nan 8.240 nan 0.000 0.444 144 K N 0.251 120.205 120.400 -0.743 0.000 2.020 144 K HA -0.222 4.097 4.320 -0.001 0.000 0.212 144 K C 2.220 178.699 176.600 -0.201 0.000 1.050 144 K CA 1.654 57.637 56.287 -0.507 0.000 0.929 144 K CB -0.269 32.001 32.500 -0.384 0.000 0.714 144 K HN 0.389 nan 8.250 nan 0.000 0.443 145 H N 0.673 119.605 119.070 -0.230 0.000 2.321 145 H HA -0.049 4.506 4.556 -0.001 0.000 0.300 145 H C 2.124 177.404 175.328 -0.081 0.000 1.087 145 H CA 1.420 57.394 56.048 -0.123 0.000 1.319 145 H CB -0.112 29.569 29.762 -0.135 0.000 1.379 145 H HN 0.197 nan 8.280 nan 0.000 0.501 146 K N -0.437 119.955 120.400 -0.014 0.000 2.063 146 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 146 K C 2.156 178.849 176.600 0.155 0.000 1.048 146 K CA 1.318 57.613 56.287 0.012 0.000 0.928 146 K CB -0.090 32.367 32.500 -0.072 0.000 0.713 146 K HN 0.249 nan 8.250 nan 0.000 0.442 147 W N 1.624 122.855 121.300 -0.114 0.000 2.388 147 W HA -0.071 4.589 4.660 -0.001 0.000 0.294 147 W C 1.665 178.210 176.519 0.043 0.000 1.212 147 W CA 0.682 57.962 57.345 -0.109 0.000 1.271 147 W CB -0.583 28.649 29.460 -0.381 0.000 1.126 147 W HN 0.213 nan 8.180 nan 0.000 0.535 148 E N -0.424 119.952 120.200 0.293 0.000 2.204 148 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 148 E C 2.023 178.721 176.600 0.165 0.000 0.989 148 E CA 0.744 57.300 56.400 0.260 0.000 0.824 148 E CB -0.170 29.673 29.700 0.239 0.000 0.756 148 E HN 0.272 nan 8.360 nan 0.000 0.477 149 Q N -0.421 119.457 119.800 0.131 0.000 2.297 149 Q HA -0.028 4.311 4.340 -0.001 0.000 0.204 149 Q C 1.826 177.881 176.000 0.091 0.000 0.962 149 Q CA 0.953 56.806 55.803 0.084 0.000 0.879 149 Q CB 0.325 29.098 28.738 0.057 0.000 0.947 149 Q HN 0.214 nan 8.270 nan 0.000 0.462 150 A N -0.473 122.423 122.820 0.126 0.000 1.973 150 A HA 0.342 4.662 4.320 -0.001 0.000 0.210 150 A C 1.312 178.953 177.584 0.094 0.000 1.200 150 A CA 1.072 53.172 52.037 0.103 0.000 0.707 150 A CB 0.112 19.180 19.000 0.113 0.000 0.862 150 A HN 0.347 nan 8.150 nan 0.000 0.461 151 G N 0.002 108.880 108.800 0.130 0.000 2.356 151 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.233 151 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.233 151 G C 0.303 175.272 174.900 0.116 0.000 1.105 151 G CA 0.775 45.948 45.100 0.123 0.000 0.861 151 G HN 0.451 nan 8.290 nan 0.000 0.493 152 E N 0.285 120.576 120.200 0.153 0.000 2.152 152 E HA 0.244 4.593 4.350 -0.001 0.000 0.192 152 E C 2.613 179.343 176.600 0.216 0.000 0.983 152 E CA 2.192 58.630 56.400 0.064 0.000 0.818 152 E CB -0.373 29.180 29.700 -0.246 0.000 0.758 152 E HN 0.989 nan 8.360 nan 0.000 0.467 153 A N 0.476 123.501 122.820 0.342 0.000 1.898 153 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 153 A C 2.041 179.648 177.584 0.038 0.000 1.181 153 A CA 1.685 53.781 52.037 0.099 0.000 0.620 153 A CB -0.569 18.387 19.000 -0.073 0.000 0.819 153 A HN 0.224 nan 8.150 nan 0.000 0.442 154 E N -0.403 119.835 120.200 0.065 0.000 2.031 154 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 154 E C 2.177 178.812 176.600 0.060 0.000 0.994 154 E CA 1.373 57.801 56.400 0.048 0.000 0.800 154 E CB -0.282 29.449 29.700 0.051 0.000 0.752 154 E HN 0.575 nan 8.360 nan 0.000 0.447 155 R N 0.103 120.644 120.500 0.069 0.000 2.094 155 R HA -0.166 4.174 4.340 -0.001 0.000 0.239 155 R C 2.323 178.690 176.300 0.112 0.000 1.137 155 R CA 1.417 57.561 56.100 0.073 0.000 0.943 155 R CB -0.474 29.851 30.300 0.041 0.000 0.850 155 R HN 0.174 nan 8.270 nan 0.000 0.433 156 L N 0.225 121.514 121.223 0.110 0.000 2.042 156 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 156 L C 2.784 179.752 176.870 0.163 0.000 1.076 156 L CA 1.491 56.428 54.840 0.162 0.000 0.749 156 L CB -0.297 41.847 42.059 0.141 0.000 0.893 156 L HN 0.203 nan 8.230 nan 0.000 0.432 157 R N -0.749 119.800 120.500 0.082 0.000 2.083 157 R HA -0.217 4.122 4.340 -0.001 0.000 0.237 157 R C 2.307 178.649 176.300 0.069 0.000 1.137 157 R CA 1.498 57.630 56.100 0.052 0.000 0.951 157 R CB -0.501 29.808 30.300 0.014 0.000 0.851 157 R HN 0.430 nan 8.270 nan 0.000 0.434 158 A N 0.367 123.239 122.820 0.087 0.000 1.865 158 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 158 A C 2.007 179.660 177.584 0.116 0.000 1.191 158 A CA 1.531 53.620 52.037 0.087 0.000 0.623 158 A CB -0.988 18.067 19.000 0.091 0.000 0.826 158 A HN 0.514 nan 8.150 nan 0.000 0.444 159 Y N 0.542 120.883 120.300 0.068 0.000 2.081 159 Y HA -0.225 4.324 4.550 -0.001 0.000 0.280 159 Y C 1.986 177.956 175.900 0.117 0.000 1.163 159 Y CA 2.127 60.286 58.100 0.099 0.000 1.135 159 Y CB -0.417 38.106 38.460 0.104 0.000 0.970 159 Y HN 0.217 nan 8.280 nan 0.000 0.498 160 L N -0.059 121.187 121.223 0.039 0.000 2.027 160 L HA -0.187 4.152 4.340 -0.001 0.000 0.206 160 L C 2.399 179.226 176.870 -0.072 0.000 1.074 160 L CA 1.907 56.727 54.840 -0.033 0.000 0.745 160 L CB -0.522 41.605 42.059 0.112 0.000 0.898 160 L HN 0.240 nan 8.230 nan 0.000 0.433 161 E N -0.489 119.694 120.200 -0.029 0.000 2.216 161 E HA -0.054 4.295 4.350 -0.001 0.000 0.192 161 E C 1.740 178.314 176.600 -0.044 0.000 0.988 161 E CA 0.633 57.016 56.400 -0.029 0.000 0.834 161 E CB 0.056 29.748 29.700 -0.013 0.000 0.772 161 E HN 0.540 nan 8.360 nan 0.000 0.479 162 G N 0.442 109.210 108.800 -0.054 0.000 2.756 162 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.203 162 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.203 162 G C 1.325 176.176 174.900 -0.082 0.000 2.015 162 G CA 0.555 45.626 45.100 -0.049 0.000 0.835 162 G HN 0.051 nan 8.290 nan 0.000 0.648 163 T N 0.463 114.976 114.554 -0.069 0.000 2.564 163 T HA -0.346 4.003 4.350 -0.001 0.000 0.264 163 T C 2.283 176.975 174.700 -0.012 0.000 1.100 163 T CA 1.902 64.007 62.100 0.009 0.000 1.171 163 T CB -1.006 67.923 68.868 0.101 0.000 0.863 163 T HN 0.393 nan 8.240 nan 0.000 0.430 164 c N 1.083 119.454 118.600 -0.382 0.000 2.398 164 c HA -0.098 4.472 4.570 -0.001 0.000 0.276 164 c C 2.851 176.960 174.090 0.032 0.000 1.222 164 c CA 1.024 57.249 56.329 -0.173 0.000 1.746 164 c CB -1.346 40.979 42.510 -0.309 0.000 2.039 164 c HN 0.465 nan 8.230 nan 0.000 0.470 165 V N 0.979 120.874 119.914 -0.032 0.000 2.392 165 V HA -0.217 3.902 4.120 -0.001 0.000 0.249 165 V C 2.441 178.509 176.094 -0.042 0.000 1.059 165 V CA 2.432 64.723 62.300 -0.014 0.000 1.051 165 V CB -0.763 31.039 31.823 -0.035 0.000 0.658 165 V HN 0.635 nan 8.190 nan 0.000 0.455 166 E N -1.362 118.786 120.200 -0.087 0.000 2.072 166 E HA -0.213 4.136 4.350 -0.001 0.000 0.190 166 E C 2.092 178.497 176.600 -0.325 0.000 0.982 166 E CA 1.438 57.709 56.400 -0.216 0.000 0.803 166 E CB -0.217 29.314 29.700 -0.282 0.000 0.755 166 E HN 0.725 nan 8.360 nan 0.000 0.453 167 W N 1.088 122.284 121.300 -0.173 0.000 2.381 167 W HA -0.103 4.556 4.660 -0.001 0.000 0.301 167 W C 2.242 178.467 176.519 -0.491 0.000 1.205 167 W CA 0.065 57.182 57.345 -0.380 0.000 1.285 167 W CB -0.395 28.948 29.460 -0.195 0.000 1.133 167 W HN 0.094 nan 8.180 nan 0.000 0.521 168 L N 1.366 122.626 121.223 0.062 0.000 2.013 168 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 168 L C 2.574 179.417 176.870 -0.045 0.000 1.073 168 L CA 2.084 56.974 54.840 0.085 0.000 0.753 168 L CB -1.130 40.998 42.059 0.116 0.000 0.890 168 L HN 0.021 nan 8.230 nan 0.000 0.432 169 R N -0.629 119.815 120.500 -0.093 0.000 2.096 169 R HA -0.258 4.081 4.340 -0.001 0.000 0.240 169 R C 2.568 178.771 176.300 -0.162 0.000 1.139 169 R CA 2.126 58.152 56.100 -0.123 0.000 0.952 169 R CB -0.365 29.854 30.300 -0.134 0.000 0.854 169 R HN 0.420 nan 8.270 nan 0.000 0.436 170 R N -0.752 119.602 120.500 -0.244 0.000 2.070 170 R HA -0.190 4.149 4.340 -0.001 0.000 0.232 170 R C 2.178 178.423 176.300 -0.092 0.000 1.138 170 R CA 2.084 58.042 56.100 -0.237 0.000 0.936 170 R CB -0.490 29.575 30.300 -0.391 0.000 0.839 170 R HN 0.284 nan 8.270 nan 0.000 0.429 171 Y N 0.921 121.241 120.300 0.034 0.000 2.207 171 Y HA -0.208 4.341 4.550 -0.001 0.000 0.287 171 Y C 2.174 177.895 175.900 -0.298 0.000 1.156 171 Y CA 0.960 59.052 58.100 -0.014 0.000 1.182 171 Y CB -0.704 37.721 38.460 -0.058 0.000 0.979 171 Y HN 0.105 nan 8.280 nan 0.000 0.521 172 L N -0.236 120.904 121.223 -0.138 0.000 2.046 172 L HA -0.254 4.085 4.340 -0.001 0.000 0.208 172 L C 2.411 179.120 176.870 -0.268 0.000 1.077 172 L CA 1.552 56.223 54.840 -0.282 0.000 0.747 172 L CB -0.443 41.465 42.059 -0.253 0.000 0.896 172 L HN 0.169 nan 8.230 nan 0.000 0.432 173 K N -0.077 120.219 120.400 -0.173 0.000 2.002 173 K HA -0.152 4.167 4.320 -0.001 0.000 0.209 173 K C 1.833 178.353 176.600 -0.133 0.000 1.048 173 K CA 1.718 57.925 56.287 -0.135 0.000 0.930 173 K CB -0.283 32.160 32.500 -0.095 0.000 0.714 173 K HN 0.415 nan 8.250 nan 0.000 0.438 174 N N -0.352 118.297 118.700 -0.085 0.000 2.149 174 N HA -0.128 4.611 4.740 -0.001 0.000 0.188 174 N C 1.506 176.912 175.510 -0.173 0.000 1.019 174 N CA 0.944 54.004 53.050 0.016 0.000 0.857 174 N CB 0.015 38.680 38.487 0.297 0.000 0.997 174 N HN 0.223 nan 8.380 nan 0.000 0.426 175 G N -0.288 108.083 108.800 -0.715 0.000 3.453 175 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.263 175 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.263 175 G C 0.918 175.383 174.900 -0.726 0.000 1.060 175 G CA -0.281 44.018 45.100 -1.335 0.000 0.793 175 G HN 0.104 nan 8.290 nan 0.000 0.532 176 N N 2.312 120.759 118.700 -0.421 0.000 2.073 176 N HA -0.273 4.467 4.740 -0.001 0.000 0.199 176 N C 2.356 177.757 175.510 -0.183 0.000 1.023 176 N CA 2.314 55.210 53.050 -0.256 0.000 0.880 176 N CB -0.329 38.062 38.487 -0.160 0.000 1.052 176 N HN 0.287 nan 8.380 nan 0.000 0.449 177 A N -1.033 121.701 122.820 -0.144 0.000 1.845 177 A HA -0.121 4.199 4.320 -0.001 0.000 0.215 177 A C 2.357 179.914 177.584 -0.045 0.000 1.195 177 A CA 2.589 54.588 52.037 -0.064 0.000 0.616 177 A CB -1.275 17.710 19.000 -0.025 0.000 0.832 177 A HN 0.511 nan 8.150 nan 0.000 0.443 178 T N 0.324 114.837 114.554 -0.068 0.000 2.904 178 T HA 0.031 4.380 4.350 -0.001 0.000 0.267 178 T C 1.738 176.460 174.700 0.036 0.000 1.059 178 T CA 1.169 63.285 62.100 0.028 0.000 1.137 178 T CB -0.322 68.664 68.868 0.196 0.000 0.879 178 T HN 0.296 nan 8.240 nan 0.000 0.467 179 L N 0.275 121.439 121.223 -0.098 0.000 2.275 179 L HA 0.108 4.447 4.340 -0.001 0.000 0.215 179 L C 1.709 178.622 176.870 0.072 0.000 1.119 179 L CA 0.964 55.789 54.840 -0.025 0.000 0.790 179 L CB -0.290 41.641 42.059 -0.213 0.000 0.919 179 L HN 0.275 nan 8.230 nan 0.000 0.443 180 L N -0.898 120.354 121.223 0.050 0.000 2.808 180 L HA 0.158 4.497 4.340 -0.001 0.000 0.246 180 L C 1.082 178.030 176.870 0.130 0.000 1.153 180 L CA -0.332 54.563 54.840 0.092 0.000 0.956 180 L CB -0.056 42.032 42.059 0.049 0.000 1.270 180 L HN 0.161 nan 8.230 nan 0.000 0.528 181 R N 2.469 123.058 120.500 0.149 0.000 2.585 181 R HA 0.061 4.401 4.340 -0.001 0.000 0.275 181 R C -0.586 175.889 176.300 0.291 0.000 1.018 181 R CA 0.681 56.881 56.100 0.166 0.000 1.072 181 R CB 0.497 30.858 30.300 0.102 0.000 0.953 181 R HN 0.126 nan 8.270 nan 0.000 0.419 182 T N 0.590 115.296 114.554 0.254 0.000 2.876 182 T HA 0.391 4.740 4.350 -0.001 0.000 0.289 182 T C -1.074 173.793 174.700 0.279 0.000 1.014 182 T CA -1.092 61.206 62.100 0.331 0.000 0.986 182 T CB 2.146 71.173 68.868 0.264 0.000 1.021 182 T HN 0.513 nan 8.240 nan 0.000 0.458 183 D N 1.876 122.477 120.400 0.335 0.000 2.593 183 D HA 0.426 5.065 4.640 -0.001 0.000 0.251 183 D C -0.393 175.975 176.300 0.113 0.000 1.140 183 D CA -0.407 53.720 54.000 0.211 0.000 0.855 183 D CB 2.153 43.082 40.800 0.214 0.000 1.267 183 D HN 0.533 nan 8.370 nan 0.000 0.532 184 S N 2.301 118.032 115.700 0.052 0.000 2.580 184 S HA 0.376 4.846 4.470 -0.001 0.000 0.274 184 S C -2.141 172.439 174.600 -0.034 0.000 1.329 184 S CA -0.878 57.292 58.200 -0.050 0.000 1.036 184 S CB 0.807 64.015 63.200 0.013 0.000 0.919 184 S HN 0.278 nan 8.310 nan 0.000 0.515 185 P HA 0.192 nan 4.420 nan 0.000 0.270 185 P C -0.850 176.488 177.300 0.063 0.000 1.223 185 P CA -0.219 62.900 63.100 0.031 0.000 0.785 185 P CB 0.355 31.990 31.700 -0.108 0.000 0.923 186 K N 0.999 121.475 120.400 0.127 0.000 2.575 186 K HA 0.621 4.940 4.320 -0.001 0.000 0.236 186 K C -0.856 175.840 176.600 0.160 0.000 0.976 186 K CA -0.482 55.875 56.287 0.117 0.000 0.985 186 K CB 1.391 33.961 32.500 0.117 0.000 1.198 186 K HN 0.439 nan 8.250 nan 0.000 0.464 187 A N 3.276 126.160 122.820 0.106 0.000 2.306 187 A HA 0.569 4.888 4.320 -0.001 0.000 0.314 187 A C -0.682 176.991 177.584 0.149 0.000 1.164 187 A CA -0.462 51.629 52.037 0.090 0.000 0.822 187 A CB 0.428 19.425 19.000 -0.004 0.000 1.130 187 A HN 0.836 nan 8.150 nan 0.000 0.496 188 H N -0.708 118.460 119.070 0.163 0.000 3.046 188 H HA 0.637 5.192 4.556 -0.001 0.000 0.361 188 H C -1.969 173.527 175.328 0.280 0.000 1.235 188 H CA -0.882 55.253 56.048 0.146 0.000 1.146 188 H CB 0.772 30.584 29.762 0.084 0.000 1.859 188 H HN 0.401 nan 8.280 nan 0.000 0.548 189 V N 1.888 122.005 119.914 0.339 0.000 2.483 189 V HA 0.416 4.535 4.120 -0.001 0.000 0.295 189 V C 0.449 176.842 176.094 0.498 0.000 1.035 189 V CA -0.520 62.036 62.300 0.427 0.000 0.896 189 V CB 1.381 33.480 31.823 0.461 0.000 0.986 189 V HN 0.957 nan 8.190 nan 0.000 0.447 190 T N 0.461 115.348 114.554 0.556 0.000 2.807 190 T HA 0.657 5.006 4.350 -0.001 0.000 0.279 190 T C -0.614 174.261 174.700 0.290 0.000 0.993 190 T CA -0.668 61.681 62.100 0.414 0.000 0.970 190 T CB 1.035 70.170 68.868 0.445 0.000 0.950 190 T HN 0.997 nan 8.240 nan 0.000 0.441 191 H N 0.384 119.492 119.070 0.063 0.000 2.463 191 H HA 0.605 5.160 4.556 -0.001 0.000 0.332 191 H C -0.864 174.236 175.328 -0.380 0.000 1.127 191 H CA -0.966 55.062 56.048 -0.035 0.000 1.238 191 H CB 1.093 30.861 29.762 0.010 0.000 1.478 191 H HN 0.712 nan 8.280 nan 0.000 0.499 192 H N 3.064 122.017 119.070 -0.195 0.000 3.078 192 H HA 0.173 4.728 4.556 -0.001 0.000 0.319 192 H C -0.377 174.842 175.328 -0.183 0.000 0.995 192 H CA -0.710 55.196 56.048 -0.237 0.000 1.417 192 H CB 1.457 31.149 29.762 -0.117 0.000 1.598 192 H HN 0.894 nan 8.280 nan 0.000 0.515 193 S N 3.800 119.420 115.700 -0.133 0.000 2.558 193 S HA 0.204 4.674 4.470 -0.001 0.000 0.287 193 S C 0.470 175.053 174.600 -0.029 0.000 1.321 193 S CA -0.261 57.904 58.200 -0.059 0.000 1.048 193 S CB 1.575 64.742 63.200 -0.054 0.000 0.844 193 S HN 0.624 nan 8.310 nan 0.000 0.512 194 R N 0.781 121.263 120.500 -0.031 0.000 2.774 194 R HA 0.438 4.777 4.340 -0.001 0.000 0.272 194 R C -3.007 173.275 176.300 -0.031 0.000 1.000 194 R CA -2.345 53.736 56.100 -0.031 0.000 0.906 194 R CB 1.353 31.630 30.300 -0.039 0.000 1.227 194 R HN 0.437 nan 8.270 nan 0.000 0.468 195 P HA -0.157 nan 4.420 nan 0.000 0.261 195 P C -0.366 176.917 177.300 -0.029 0.000 1.140 195 P CA 1.107 64.192 63.100 -0.025 0.000 0.757 195 P CB 0.268 31.954 31.700 -0.023 0.000 0.735 196 E N 1.461 121.645 120.200 -0.026 0.000 3.180 196 E HA -0.260 4.089 4.350 -0.001 0.000 0.321 196 E C -0.481 176.098 176.600 -0.034 0.000 1.452 196 E CA 1.536 57.919 56.400 -0.028 0.000 1.710 196 E CB -1.255 28.429 29.700 -0.028 0.000 1.867 196 E HN 0.516 nan 8.360 nan 0.000 0.513 197 D N 1.114 121.490 120.400 -0.040 0.000 3.123 197 D HA 0.211 4.850 4.640 -0.001 0.000 0.305 197 D C -0.998 175.264 176.300 -0.064 0.000 1.373 197 D CA 0.027 53.997 54.000 -0.050 0.000 0.889 197 D CB 0.442 41.213 40.800 -0.048 0.000 1.070 197 D HN 0.022 nan 8.370 nan 0.000 0.494 198 K N 1.000 121.361 120.400 -0.065 0.000 2.592 198 K HA 0.310 4.629 4.320 -0.001 0.000 0.212 198 K C -0.604 175.943 176.600 -0.090 0.000 1.013 198 K CA -0.639 55.598 56.287 -0.083 0.000 1.034 198 K CB 1.949 34.407 32.500 -0.069 0.000 1.292 198 K HN -0.028 nan 8.250 nan 0.000 0.521 199 V N 2.189 122.035 119.914 -0.114 0.000 2.649 199 V HA 0.183 4.302 4.120 -0.001 0.000 0.292 199 V C 0.686 176.703 176.094 -0.128 0.000 1.055 199 V CA -0.343 61.898 62.300 -0.099 0.000 1.023 199 V CB 1.317 33.083 31.823 -0.095 0.000 0.992 199 V HN 0.700 nan 8.190 nan 0.000 0.480 200 T N 4.019 118.532 114.554 -0.068 0.000 2.762 200 T HA 0.580 4.930 4.350 -0.001 0.000 0.303 200 T C -0.499 174.195 174.700 -0.010 0.000 0.977 200 T CA -0.524 61.532 62.100 -0.073 0.000 0.961 200 T CB 0.062 68.900 68.868 -0.050 0.000 0.944 200 T HN 0.338 nan 8.240 nan 0.000 0.481 201 L N 3.465 124.602 121.223 -0.143 0.000 2.331 201 L HA 0.500 4.840 4.340 -0.001 0.000 0.278 201 L C 0.719 177.629 176.870 0.066 0.000 1.106 201 L CA -0.662 54.140 54.840 -0.063 0.000 0.824 201 L CB 1.006 42.831 42.059 -0.391 0.000 1.142 201 L HN 0.602 nan 8.230 nan 0.000 0.443 202 R N 2.894 123.557 120.500 0.272 0.000 2.371 202 R HA 0.301 4.640 4.340 -0.001 0.000 0.312 202 R C -1.115 175.340 176.300 0.259 0.000 0.980 202 R CA -0.444 55.761 56.100 0.175 0.000 0.867 202 R CB 1.257 31.509 30.300 -0.081 0.000 1.163 202 R HN 0.684 nan 8.270 nan 0.000 0.492 203 c N 6.538 125.357 118.600 0.364 0.000 2.373 203 c HA 0.437 5.006 4.570 -0.001 0.000 0.354 203 c C -0.629 173.442 174.090 -0.031 0.000 1.249 203 c CA -0.565 55.852 56.329 0.146 0.000 1.784 203 c CB -0.830 41.598 42.510 -0.137 0.000 2.408 203 c HN 0.867 nan 8.230 nan 0.000 0.542 204 W N 4.267 125.522 121.300 -0.075 0.000 2.496 204 W HA 0.604 5.263 4.660 -0.001 0.000 0.327 204 W C -0.004 176.477 176.519 -0.064 0.000 1.086 204 W CA -0.416 56.865 57.345 -0.107 0.000 1.222 204 W CB 1.374 30.491 29.460 -0.572 0.000 1.304 204 W HN 0.868 nan 8.180 nan 0.000 0.547 205 A N 4.229 127.277 122.820 0.381 0.000 2.375 205 A HA 0.847 5.167 4.320 -0.001 0.000 0.295 205 A C -1.552 176.362 177.584 0.550 0.000 1.066 205 A CA -0.570 51.666 52.037 0.333 0.000 0.722 205 A CB 0.587 19.678 19.000 0.151 0.000 1.206 205 A HN 0.653 nan 8.150 nan 0.000 0.435 206 L N 1.091 122.587 121.223 0.455 0.000 2.371 206 L HA 0.781 5.120 4.340 -0.001 0.000 0.262 206 L C 1.059 178.085 176.870 0.261 0.000 1.006 206 L CA -0.348 54.702 54.840 0.350 0.000 0.818 206 L CB 2.135 44.347 42.059 0.256 0.000 1.354 206 L HN 1.348 nan 8.230 nan 0.000 0.415 207 G N 1.673 110.530 108.800 0.095 0.000 2.295 207 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.287 207 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.287 207 G C -0.499 174.474 174.900 0.121 0.000 1.055 207 G CA 0.586 45.715 45.100 0.047 0.000 0.922 207 G HN 0.565 nan 8.290 nan 0.000 0.503 208 F N -1.451 118.574 119.950 0.125 0.000 2.492 208 F HA 0.875 5.401 4.527 -0.001 0.000 0.327 208 F C -0.455 175.536 175.800 0.318 0.000 1.079 208 F CA -2.994 55.049 58.000 0.070 0.000 0.967 208 F CB 1.468 40.378 39.000 -0.151 0.000 1.169 208 F HN 0.143 nan 8.300 nan 0.000 0.472 209 Y N 3.767 124.305 120.300 0.396 0.000 2.441 209 Y HA 0.528 5.077 4.550 -0.001 0.000 0.334 209 Y C -2.803 173.418 175.900 0.535 0.000 1.061 209 Y CA -2.242 56.138 58.100 0.467 0.000 1.032 209 Y CB 2.568 41.200 38.460 0.286 0.000 1.266 209 Y HN 0.522 nan 8.280 nan 0.000 0.441 210 P HA 0.219 nan 4.420 nan 0.000 0.318 210 P C -0.093 177.175 177.300 -0.054 0.000 1.309 210 P CA 0.441 63.133 63.100 -0.680 0.000 0.736 210 P CB 0.765 32.095 31.700 -0.618 0.000 1.440 211 A N -1.281 121.276 122.820 -0.439 0.000 1.968 211 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 211 A C 0.745 178.284 177.584 -0.074 0.000 1.169 211 A CA 1.129 52.787 52.037 -0.632 0.000 0.638 211 A CB -1.576 16.715 19.000 -1.182 0.000 0.812 211 A HN 0.492 nan 8.150 nan 0.000 0.446 212 D N -0.607 119.710 120.400 -0.137 0.000 2.450 212 D HA 0.466 5.105 4.640 -0.001 0.000 0.247 212 D C -0.527 175.699 176.300 -0.124 0.000 1.162 212 D CA 0.934 54.856 54.000 -0.130 0.000 0.879 212 D CB 0.461 41.154 40.800 -0.178 0.000 1.163 212 D HN 0.338 nan 8.370 nan 0.000 0.472 213 I N 1.270 121.782 120.570 -0.097 0.000 2.984 213 I HA 0.326 4.495 4.170 -0.001 0.000 0.303 213 I C -1.344 174.727 176.117 -0.076 0.000 1.381 213 I CA -0.327 60.894 61.300 -0.132 0.000 0.988 213 I CB 2.164 39.941 38.000 -0.372 0.000 1.307 213 I HN 0.220 nan 8.210 nan 0.000 0.460 214 T N 6.354 120.897 114.554 -0.018 0.000 2.879 214 T HA 0.587 4.936 4.350 -0.001 0.000 0.290 214 T C -0.908 173.858 174.700 0.110 0.000 0.993 214 T CA -0.497 61.625 62.100 0.038 0.000 0.975 214 T CB 1.408 70.289 68.868 0.022 0.000 0.981 214 T HN 0.288 nan 8.240 nan 0.000 0.439 215 L N 3.528 124.782 121.223 0.051 0.000 2.362 215 L HA 0.753 5.092 4.340 -0.001 0.000 0.275 215 L C 0.312 177.211 176.870 0.047 0.000 0.998 215 L CA -0.848 54.004 54.840 0.020 0.000 0.820 215 L CB 2.077 44.112 42.059 -0.040 0.000 1.270 215 L HN 0.821 nan 8.230 nan 0.000 0.415 216 T N -2.206 112.372 114.554 0.040 0.000 2.906 216 T HA 0.568 4.917 4.350 -0.001 0.000 0.295 216 T C -1.349 173.336 174.700 -0.025 0.000 1.061 216 T CA -0.700 61.450 62.100 0.084 0.000 1.000 216 T CB 1.645 70.614 68.868 0.169 0.000 1.103 216 T HN 0.420 nan 8.240 nan 0.000 0.486 217 W N 1.142 122.541 121.300 0.165 0.000 2.532 217 W HA 0.539 5.199 4.660 -0.001 0.000 0.321 217 W C 0.050 176.671 176.519 0.170 0.000 1.037 217 W CA -0.586 56.879 57.345 0.199 0.000 1.220 217 W CB 1.923 31.504 29.460 0.203 0.000 1.361 217 W HN 0.633 nan 8.180 nan 0.000 0.468 218 Q N 2.707 122.784 119.800 0.461 0.000 2.306 218 Q HA 0.549 4.888 4.340 -0.001 0.000 0.265 218 Q C -1.320 174.803 176.000 0.205 0.000 1.022 218 Q CA -1.380 54.573 55.803 0.251 0.000 0.853 218 Q CB 2.717 31.511 28.738 0.094 0.000 1.327 218 Q HN 0.326 nan 8.270 nan 0.000 0.449 219 L N 3.497 124.745 121.223 0.041 0.000 2.337 219 L HA 0.370 4.709 4.340 -0.001 0.000 0.269 219 L C -1.127 175.713 176.870 -0.050 0.000 1.018 219 L CA -0.033 54.717 54.840 -0.149 0.000 0.876 219 L CB 0.288 42.159 42.059 -0.313 0.000 1.236 219 L HN 0.613 nan 8.230 nan 0.000 0.436 220 N N 3.968 122.664 118.700 -0.008 0.000 2.727 220 N HA -0.186 4.553 4.740 -0.001 0.000 0.249 220 N C 0.951 176.470 175.510 0.015 0.000 1.048 220 N CA 1.487 54.545 53.050 0.015 0.000 0.714 220 N CB -1.313 37.189 38.487 0.026 0.000 0.959 220 N HN 1.148 nan 8.380 nan 0.000 0.544 221 G N -1.484 107.326 108.800 0.018 0.000 2.399 221 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.216 221 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.216 221 G C -0.099 174.798 174.900 -0.006 0.000 1.096 221 G CA 0.164 45.264 45.100 0.001 0.000 0.650 221 G HN 0.514 nan 8.290 nan 0.000 0.512 222 E N 2.141 122.344 120.200 0.005 0.000 2.220 222 E HA 0.482 4.831 4.350 -0.001 0.000 0.272 222 E C 0.370 176.987 176.600 0.028 0.000 1.099 222 E CA -0.045 56.362 56.400 0.010 0.000 0.907 222 E CB 0.455 30.162 29.700 0.012 0.000 1.022 222 E HN 0.499 nan 8.360 nan 0.000 0.428 223 E N 3.751 123.966 120.200 0.024 0.000 2.338 223 E HA 0.129 4.478 4.350 -0.001 0.000 0.272 223 E C -0.575 176.071 176.600 0.078 0.000 1.029 223 E CA -0.417 56.014 56.400 0.051 0.000 0.872 223 E CB 0.601 30.313 29.700 0.020 0.000 1.015 223 E HN 0.495 nan 8.360 nan 0.000 0.417 224 L N 5.772 127.075 121.223 0.133 0.000 2.305 224 L HA 0.175 4.514 4.340 -0.001 0.000 0.281 224 L C 0.676 177.613 176.870 0.112 0.000 1.085 224 L CA -0.586 54.337 54.840 0.138 0.000 0.813 224 L CB 0.844 43.027 42.059 0.206 0.000 1.157 224 L HN 0.704 nan 8.230 nan 0.000 0.436 225 I N 0.597 121.215 120.570 0.080 0.000 3.570 225 I HA 0.004 4.173 4.170 -0.001 0.000 0.270 225 I C 1.903 178.053 176.117 0.055 0.000 1.162 225 I CA 0.344 61.679 61.300 0.059 0.000 1.413 225 I CB -0.771 37.251 38.000 0.037 0.000 1.437 225 I HN 0.617 nan 8.210 nan 0.000 0.457 226 Q N 1.372 121.201 119.800 0.049 0.000 2.046 226 Q HA -0.139 4.200 4.340 -0.001 0.000 0.200 226 Q C 1.713 177.737 176.000 0.040 0.000 0.975 226 Q CA 1.603 57.429 55.803 0.038 0.000 0.836 226 Q CB -0.124 28.632 28.738 0.030 0.000 0.896 226 Q HN 0.464 nan 8.270 nan 0.000 0.428 227 D N 0.413 120.841 120.400 0.047 0.000 2.091 227 D HA -0.072 4.567 4.640 -0.001 0.000 0.199 227 D C 0.991 177.321 176.300 0.050 0.000 0.980 227 D CA 0.204 54.226 54.000 0.036 0.000 0.831 227 D CB -0.181 40.633 40.800 0.023 0.000 0.987 227 D HN 0.169 nan 8.370 nan 0.000 0.460 228 M N 1.980 121.630 119.600 0.084 0.000 2.366 228 M HA -0.137 4.342 4.480 -0.001 0.000 0.414 228 M C -0.431 175.931 176.300 0.102 0.000 1.578 228 M CA 0.957 56.334 55.300 0.128 0.000 0.892 228 M CB 0.247 32.962 32.600 0.192 0.000 2.082 228 M HN -0.129 nan 8.290 nan 0.000 0.498 229 E N 5.682 125.953 120.200 0.118 0.000 2.166 229 E HA 0.536 4.885 4.350 -0.001 0.000 0.275 229 E C -1.223 175.431 176.600 0.091 0.000 0.941 229 E CA -0.815 55.642 56.400 0.096 0.000 0.784 229 E CB 1.375 31.144 29.700 0.115 0.000 1.115 229 E HN 0.612 nan 8.360 nan 0.000 0.399 230 L N -0.319 120.860 121.223 -0.074 0.000 2.250 230 L HA 0.705 5.044 4.340 -0.001 0.000 0.252 230 L C -0.574 175.983 176.870 -0.522 0.000 1.054 230 L CA -1.302 53.352 54.840 -0.311 0.000 0.856 230 L CB 0.346 42.302 42.059 -0.173 0.000 1.443 230 L HN 0.212 nan 8.230 nan 0.000 0.427 231 V N -3.052 116.400 119.914 -0.770 0.000 2.680 231 V HA 0.582 4.702 4.120 -0.001 0.000 0.309 231 V C 0.001 175.893 176.094 -0.336 0.000 1.052 231 V CA -0.689 61.254 62.300 -0.595 0.000 0.908 231 V CB 1.438 32.763 31.823 -0.831 0.000 1.001 231 V HN 0.945 nan 8.190 nan 0.000 0.431 232 E N 2.221 122.307 120.200 -0.191 0.000 2.529 232 E HA 0.039 4.388 4.350 -0.001 0.000 0.259 232 E C -0.061 176.495 176.600 -0.074 0.000 0.966 232 E CA 0.068 56.405 56.400 -0.104 0.000 0.937 232 E CB 0.572 30.236 29.700 -0.060 0.000 0.923 232 E HN 0.890 nan 8.360 nan 0.000 0.468 233 T N 5.692 120.229 114.554 -0.028 0.000 2.934 233 T HA 0.078 4.427 4.350 -0.001 0.000 0.306 233 T C 0.273 175.034 174.700 0.102 0.000 1.042 233 T CA 0.106 62.240 62.100 0.056 0.000 1.145 233 T CB 0.194 69.110 68.868 0.080 0.000 0.982 233 T HN 0.445 nan 8.240 nan 0.000 0.544 234 R N 2.420 123.027 120.500 0.178 0.000 2.686 234 R HA 0.555 4.894 4.340 -0.001 0.000 0.286 234 R C -3.300 173.160 176.300 0.268 0.000 0.969 234 R CA -2.535 53.682 56.100 0.195 0.000 0.898 234 R CB 1.415 31.793 30.300 0.130 0.000 1.183 234 R HN 0.287 nan 8.270 nan 0.000 0.456 235 P HA 0.073 nan 4.420 nan 0.000 0.281 235 P C 0.259 177.478 177.300 -0.134 0.000 1.252 235 P CA -0.075 62.953 63.100 -0.119 0.000 0.778 235 P CB 1.610 33.242 31.700 -0.112 0.000 0.895 236 A N 3.801 126.478 122.820 -0.239 0.000 1.940 236 A HA 0.069 4.388 4.320 -0.001 0.000 0.219 236 A C 1.767 179.281 177.584 -0.117 0.000 1.176 236 A CA 2.207 54.163 52.037 -0.135 0.000 0.631 236 A CB -1.467 17.442 19.000 -0.153 0.000 0.814 236 A HN 0.709 nan 8.150 nan 0.000 0.446 237 G N -0.832 107.865 108.800 -0.171 0.000 2.253 237 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.209 237 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.209 237 G C 0.431 175.256 174.900 -0.124 0.000 0.997 237 G CA 0.908 45.936 45.100 -0.121 0.000 0.640 237 G HN 0.861 nan 8.290 nan 0.000 0.496 238 D N 0.183 120.497 120.400 -0.143 0.000 2.363 238 D HA 0.458 5.098 4.640 -0.001 0.000 0.214 238 D C 1.694 177.903 176.300 -0.152 0.000 1.093 238 D CA 0.808 54.735 54.000 -0.122 0.000 0.837 238 D CB -0.098 40.645 40.800 -0.094 0.000 0.948 238 D HN 1.592 nan 8.370 nan 0.000 0.507 239 G N 0.014 108.683 108.800 -0.219 0.000 2.307 239 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.210 239 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.210 239 G C 0.562 175.290 174.900 -0.287 0.000 1.005 239 G CA 0.151 45.113 45.100 -0.229 0.000 0.634 239 G HN 0.745 nan 8.290 nan 0.000 0.496 240 T N -0.803 113.578 114.554 -0.288 0.000 2.862 240 T HA 0.762 5.112 4.350 -0.001 0.000 0.276 240 T C -0.065 174.255 174.700 -0.633 0.000 0.974 240 T CA -0.497 61.459 62.100 -0.241 0.000 0.966 240 T CB 1.872 70.677 68.868 -0.105 0.000 1.072 240 T HN 0.355 nan 8.240 nan 0.000 0.538 241 F N 0.283 119.964 119.950 -0.449 0.000 2.598 241 F HA 0.590 5.116 4.527 -0.001 0.000 0.327 241 F C 0.193 175.464 175.800 -0.881 0.000 1.057 241 F CA -0.951 56.650 58.000 -0.666 0.000 0.957 241 F CB 2.271 40.820 39.000 -0.752 0.000 1.278 241 F HN 0.772 nan 8.300 nan 0.000 0.484 242 Q N 0.977 120.691 119.800 -0.143 0.000 2.421 242 Q HA 0.724 5.064 4.340 -0.001 0.000 0.280 242 Q C -1.657 174.566 176.000 0.372 0.000 1.085 242 Q CA -1.252 54.665 55.803 0.190 0.000 0.807 242 Q CB 3.514 32.415 28.738 0.271 0.000 1.405 242 Q HN 0.616 nan 8.270 nan 0.000 0.419 243 K N 1.476 122.174 120.400 0.496 0.000 2.568 243 K HA 0.530 4.849 4.320 -0.001 0.000 0.273 243 K C -1.922 174.796 176.600 0.197 0.000 0.951 243 K CA -0.604 55.827 56.287 0.240 0.000 0.854 243 K CB 1.910 34.557 32.500 0.244 0.000 1.424 243 K HN 0.863 nan 8.250 nan 0.000 0.427 244 W N 0.844 122.094 121.300 -0.083 0.000 3.083 244 W HA 0.812 5.471 4.660 -0.001 0.000 0.333 244 W C -1.924 174.496 176.519 -0.165 0.000 1.217 244 W CA -1.109 56.065 57.345 -0.285 0.000 1.170 244 W CB 1.317 30.243 29.460 -0.891 0.000 1.437 244 W HN 0.679 nan 8.180 nan 0.000 0.557 245 A N 2.126 125.142 122.820 0.326 0.000 2.374 245 A HA 0.709 5.028 4.320 -0.001 0.000 0.305 245 A C -0.733 177.239 177.584 0.646 0.000 1.053 245 A CA -0.462 51.810 52.037 0.393 0.000 0.726 245 A CB 1.578 20.721 19.000 0.238 0.000 1.229 245 A HN 0.894 nan 8.150 nan 0.000 0.431 246 S N 0.846 116.877 115.700 0.551 0.000 2.568 246 S HA 0.861 5.331 4.470 -0.001 0.000 0.293 246 S C -0.955 173.681 174.600 0.059 0.000 1.089 246 S CA -0.618 57.761 58.200 0.298 0.000 0.945 246 S CB 1.636 64.947 63.200 0.184 0.000 1.077 246 S HN 2.024 nan 8.310 nan 0.000 0.485 247 V N 1.781 121.545 119.914 -0.251 0.000 3.120 247 V HA 0.732 4.852 4.120 -0.001 0.000 0.303 247 V C -0.909 174.971 176.094 -0.356 0.000 1.238 247 V CA -0.424 61.681 62.300 -0.325 0.000 1.008 247 V CB 2.212 33.737 31.823 -0.496 0.000 1.064 247 V HN 1.448 nan 8.190 nan 0.000 0.434 248 V N 3.946 123.703 119.914 -0.261 0.000 2.509 248 V HA 0.903 5.022 4.120 -0.001 0.000 0.284 248 V C -0.685 175.193 176.094 -0.359 0.000 1.047 248 V CA -0.122 62.029 62.300 -0.247 0.000 0.952 248 V CB 1.302 33.042 31.823 -0.139 0.000 0.988 248 V HN 0.734 nan 8.190 nan 0.000 0.469 249 V N 5.373 125.061 119.914 -0.376 0.000 2.686 249 V HA 0.473 4.592 4.120 -0.001 0.000 0.306 249 V C -2.549 173.391 176.094 -0.258 0.000 1.065 249 V CA -1.812 60.198 62.300 -0.483 0.000 0.894 249 V CB 2.387 33.747 31.823 -0.772 0.000 1.004 249 V HN 0.856 nan 8.190 nan 0.000 0.424 250 P HA 0.091 nan 4.420 nan 0.000 0.264 250 P C -0.361 176.870 177.300 -0.115 0.000 1.193 250 P CA -0.132 62.901 63.100 -0.113 0.000 0.763 250 P CB 0.374 32.026 31.700 -0.080 0.000 0.810 251 L N 3.652 124.815 121.223 -0.101 0.000 2.559 251 L HA 0.278 4.617 4.340 -0.001 0.000 0.274 251 L C 1.364 178.183 176.870 -0.086 0.000 1.205 251 L CA 1.889 56.669 54.840 -0.100 0.000 0.907 251 L CB -0.838 41.174 42.059 -0.080 0.000 1.153 251 L HN 0.771 nan 8.230 nan 0.000 0.490 252 G N 3.144 111.884 108.800 -0.099 0.000 2.194 252 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.236 252 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.236 252 G C 0.719 175.612 174.900 -0.012 0.000 0.987 252 G CA 0.222 45.283 45.100 -0.065 0.000 0.635 252 G HN 0.558 nan 8.290 nan 0.000 0.520 253 K N 0.280 120.672 120.400 -0.014 0.000 2.593 253 K HA 0.317 4.637 4.320 -0.001 0.000 0.208 253 K C 1.330 178.066 176.600 0.227 0.000 1.051 253 K CA 0.135 56.465 56.287 0.071 0.000 1.111 253 K CB 0.781 33.242 32.500 -0.065 0.000 0.849 253 K HN 0.383 nan 8.250 nan 0.000 0.479 254 E N 1.315 121.575 120.200 0.101 0.000 2.077 254 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 254 E C 1.907 178.684 176.600 0.295 0.000 0.989 254 E CA 1.421 57.877 56.400 0.093 0.000 0.800 254 E CB -0.064 29.538 29.700 -0.164 0.000 0.746 254 E HN 0.443 nan 8.360 nan 0.000 0.452 255 Q N -0.461 119.512 119.800 0.287 0.000 2.234 255 Q HA -0.209 4.130 4.340 -0.001 0.000 0.206 255 Q C 1.329 177.476 176.000 0.245 0.000 0.980 255 Q CA 1.413 57.370 55.803 0.256 0.000 0.869 255 Q CB -0.524 28.305 28.738 0.151 0.000 0.912 255 Q HN 0.354 nan 8.270 nan 0.000 0.436 256 Y N -0.308 120.102 120.300 0.184 0.000 2.421 256 Y HA -0.024 4.525 4.550 -0.001 0.000 0.292 256 Y C 0.139 176.047 175.900 0.014 0.000 1.136 256 Y CA 0.349 58.491 58.100 0.070 0.000 1.255 256 Y CB 0.097 38.550 38.460 -0.013 0.000 0.991 256 Y HN 0.092 nan 8.280 nan 0.000 0.552 257 Y N -0.285 120.198 120.300 0.306 0.000 2.330 257 Y HA 0.422 4.971 4.550 -0.001 0.000 0.336 257 Y C 0.156 176.376 175.900 0.533 0.000 1.036 257 Y CA -0.982 57.328 58.100 0.349 0.000 1.125 257 Y CB 1.269 39.823 38.460 0.156 0.000 1.194 257 Y HN -0.307 nan 8.280 nan 0.000 0.469 258 T N 2.353 117.326 114.554 0.698 0.000 2.881 258 T HA 0.333 4.683 4.350 -0.001 0.000 0.290 258 T C -1.083 173.750 174.700 0.223 0.000 1.000 258 T CA -0.667 61.692 62.100 0.431 0.000 0.978 258 T CB 1.091 70.132 68.868 0.288 0.000 0.997 258 T HN 0.758 nan 8.240 nan 0.000 0.443 259 c N 4.365 122.756 118.600 -0.348 0.000 2.358 259 c HA 0.608 5.177 4.570 -0.001 0.000 0.342 259 c C -0.486 173.311 174.090 -0.488 0.000 1.234 259 c CA -0.380 55.471 56.329 -0.797 0.000 1.969 259 c CB -0.357 41.375 42.510 -1.298 0.000 2.346 259 c HN 0.945 nan 8.230 nan 0.000 0.525 260 H N 3.765 122.603 119.070 -0.386 0.000 2.609 260 H HA 0.474 5.030 4.556 -0.001 0.000 0.344 260 H C -1.025 174.033 175.328 -0.451 0.000 1.040 260 H CA -0.375 55.444 56.048 -0.382 0.000 1.216 260 H CB 1.962 31.559 29.762 -0.275 0.000 1.529 260 H HN 0.515 nan 8.280 nan 0.000 0.519 261 V N 5.092 124.722 119.914 -0.473 0.000 2.350 261 V HA 0.180 4.299 4.120 -0.001 0.000 0.285 261 V C -0.876 174.960 176.094 -0.430 0.000 1.014 261 V CA -0.746 61.345 62.300 -0.348 0.000 0.831 261 V CB 0.392 32.071 31.823 -0.241 0.000 1.000 261 V HN 0.585 nan 8.190 nan 0.000 0.433 262 Y N 4.013 124.284 120.300 -0.049 0.000 2.331 262 Y HA 0.687 5.236 4.550 -0.001 0.000 0.338 262 Y C 0.237 176.125 175.900 -0.020 0.000 0.976 262 Y CA -0.367 57.716 58.100 -0.028 0.000 1.137 262 Y CB 1.069 39.505 38.460 -0.039 0.000 1.172 262 Y HN 0.647 nan 8.280 nan 0.000 0.478 263 H N 3.287 122.362 119.070 0.009 0.000 3.086 263 H HA 0.082 4.637 4.556 -0.001 0.000 0.353 263 H C 0.178 175.508 175.328 0.004 0.000 1.134 263 H CA -0.598 55.426 56.048 -0.039 0.000 1.248 263 H CB 2.119 31.809 29.762 -0.119 0.000 1.878 263 H HN 0.901 nan 8.280 nan 0.000 0.527 264 Q N 2.285 121.943 119.800 -0.238 0.000 2.297 264 Q HA -0.042 4.298 4.340 -0.001 0.000 0.208 264 Q C 1.112 177.197 176.000 0.143 0.000 0.981 264 Q CA 1.653 57.429 55.803 -0.046 0.000 0.876 264 Q CB -0.059 28.602 28.738 -0.127 0.000 0.921 264 Q HN 0.702 nan 8.270 nan 0.000 0.446 265 G N 1.241 110.294 108.800 0.422 0.000 2.534 265 G HA2 0.056 4.015 3.960 -0.001 0.000 0.217 265 G HA3 0.056 4.015 3.960 -0.001 0.000 0.217 265 G C 0.545 175.547 174.900 0.170 0.000 1.128 265 G CA -0.102 45.180 45.100 0.302 0.000 0.784 265 G HN 0.192 nan 8.290 nan 0.000 0.542 266 L N 0.548 121.865 121.223 0.156 0.000 2.312 266 L HA 0.264 4.603 4.340 -0.001 0.000 0.281 266 L C -1.107 175.798 176.870 0.059 0.000 1.070 266 L CA -1.741 53.146 54.840 0.079 0.000 0.805 266 L CB 1.908 43.998 42.059 0.052 0.000 1.174 266 L HN -0.064 nan 8.230 nan 0.000 0.434 267 P HA -0.110 nan 4.420 nan 0.000 0.218 267 P C -0.580 176.736 177.300 0.027 0.000 1.149 267 P CA 0.918 64.037 63.100 0.031 0.000 0.817 267 P CB 0.257 31.970 31.700 0.022 0.000 0.785 268 E N -2.616 117.595 120.200 0.018 0.000 2.407 268 E HA 0.453 4.802 4.350 -0.001 0.000 0.279 268 E C -3.164 173.424 176.600 -0.019 0.000 1.012 268 E CA -2.393 54.015 56.400 0.013 0.000 0.800 268 E CB 0.741 30.445 29.700 0.008 0.000 1.276 268 E HN -0.291 nan 8.360 nan 0.000 0.452 269 P HA 0.095 nan 4.420 nan 0.000 0.268 269 P C -0.686 176.496 177.300 -0.196 0.000 1.205 269 P CA -0.068 62.926 63.100 -0.176 0.000 0.771 269 P CB 0.387 31.905 31.700 -0.304 0.000 0.858 270 L N 2.015 123.090 121.223 -0.247 0.000 2.349 270 L HA 0.294 4.633 4.340 -0.001 0.000 0.275 270 L C 0.751 177.411 176.870 -0.349 0.000 1.115 270 L CA 0.289 54.993 54.840 -0.226 0.000 0.820 270 L CB 0.441 42.392 42.059 -0.181 0.000 1.135 270 L HN 0.307 nan 8.230 nan 0.000 0.445 271 T N 4.846 119.213 114.554 -0.312 0.000 2.792 271 T HA 0.706 5.056 4.350 -0.001 0.000 0.280 271 T C -0.602 173.941 174.700 -0.261 0.000 0.990 271 T CA -0.453 61.385 62.100 -0.437 0.000 0.960 271 T CB 0.990 69.643 68.868 -0.359 0.000 0.939 271 T HN 0.439 nan 8.240 nan 0.000 0.439 272 L N 1.278 122.346 121.223 -0.258 0.000 2.466 272 L HA 0.819 5.158 4.340 -0.001 0.000 0.258 272 L C -0.627 176.238 176.870 -0.009 0.000 0.973 272 L CA -1.350 53.424 54.840 -0.110 0.000 0.826 272 L CB 2.119 44.125 42.059 -0.088 0.000 1.372 272 L HN 0.385 nan 8.230 nan 0.000 0.409 273 R N 0.081 120.635 120.500 0.090 0.000 3.084 273 R HA 0.474 4.814 4.340 -0.001 0.000 0.234 273 R C -1.141 175.333 176.300 0.291 0.000 1.433 273 R CA -0.702 55.545 56.100 0.244 0.000 1.053 273 R CB 1.197 31.630 30.300 0.221 0.000 1.449 273 R HN 0.758 nan 8.270 nan 0.000 0.505 274 W N 0.000 121.415 121.300 0.192 0.000 2.388 274 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.425 57.345 0.134 0.000 1.226 274 W CB 0.000 29.508 29.460 0.080 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535