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 1s7r_1_A 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 TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.686 174.900 -0.356 0.000 0.946 1 G CA 0.000 44.980 45.100 -0.200 0.000 0.502 2 P HA 0.557 nan 4.420 nan 0.000 0.281 2 P C -1.063 175.907 177.300 -0.550 0.000 1.264 2 P CA -0.249 62.659 63.100 -0.321 0.000 0.824 2 P CB 1.631 33.255 31.700 -0.128 0.000 1.092 3 H N -1.164 117.930 119.070 0.040 0.000 2.931 3 H HA 0.623 5.178 4.556 -0.002 0.000 0.331 3 H C -0.391 174.987 175.328 0.082 0.000 1.273 3 H CA -0.532 55.552 56.048 0.059 0.000 1.171 3 H CB 1.911 31.703 29.762 0.050 0.000 1.898 3 H HN 0.579 nan 8.280 nan 0.000 0.562 4 S N 0.613 116.471 115.700 0.263 0.000 2.543 4 S HA 0.349 4.818 4.470 -0.003 0.000 0.274 4 S C -1.600 173.135 174.600 0.224 0.000 1.149 4 S CA -0.891 57.438 58.200 0.215 0.000 0.866 4 S CB 1.976 65.311 63.200 0.225 0.000 1.111 4 S HN 0.379 nan 8.310 nan 0.000 0.457 5 L N 1.818 123.178 121.223 0.229 0.000 2.289 5 L HA 0.689 5.027 4.340 -0.003 0.000 0.285 5 L C -0.272 176.768 176.870 0.283 0.000 1.049 5 L CA -0.069 54.938 54.840 0.280 0.000 0.804 5 L CB 0.687 42.984 42.059 0.396 0.000 1.195 5 L HN 0.852 nan 8.230 nan 0.000 0.428 6 R N 4.740 125.377 120.500 0.228 0.000 2.502 6 R HA 0.347 4.685 4.340 -0.003 0.000 0.298 6 R C -1.706 174.537 176.300 -0.095 0.000 1.018 6 R CA -0.612 55.569 56.100 0.136 0.000 0.899 6 R CB 1.507 31.878 30.300 0.118 0.000 1.181 6 R HN 0.542 nan 8.270 nan 0.000 0.444 7 Y N 2.539 122.889 120.300 0.084 0.000 2.326 7 Y HA 0.347 4.895 4.550 -0.003 0.000 0.337 7 Y C -0.180 175.622 175.900 -0.163 0.000 1.023 7 Y CA -0.400 57.748 58.100 0.081 0.000 1.143 7 Y CB 1.010 39.549 38.460 0.131 0.000 1.183 7 Y HN 0.400 nan 8.280 nan 0.000 0.485 8 F N 3.554 123.663 119.950 0.265 0.000 2.311 8 F HA 0.431 4.956 4.527 -0.003 0.000 0.371 8 F C -0.194 175.667 175.800 0.101 0.000 1.083 8 F CA -0.980 57.114 58.000 0.156 0.000 1.113 8 F CB 1.106 40.179 39.000 0.121 0.000 1.349 8 F HN 0.214 nan 8.300 nan 0.000 0.470 9 V N 2.418 122.442 119.914 0.184 0.000 2.513 9 V HA 0.802 4.921 4.120 -0.003 0.000 0.299 9 V C -0.494 175.544 176.094 -0.094 0.000 1.035 9 V CA 0.077 62.389 62.300 0.019 0.000 0.889 9 V CB 1.848 33.717 31.823 0.076 0.000 0.988 9 V HN 0.624 nan 8.190 nan 0.000 0.440 10 T N 5.653 120.083 114.554 -0.206 0.000 2.861 10 T HA 0.861 5.209 4.350 -0.003 0.000 0.287 10 T C -0.354 174.260 174.700 -0.143 0.000 1.003 10 T CA 0.001 62.010 62.100 -0.153 0.000 0.977 10 T CB 1.551 70.373 68.868 -0.077 0.000 0.996 10 T HN 1.370 nan 8.240 nan 0.000 0.448 11 A N 1.707 124.482 122.820 -0.075 0.000 2.401 11 A HA 0.936 5.254 4.320 -0.003 0.000 0.310 11 A C -0.900 176.736 177.584 0.087 0.000 1.075 11 A CA -0.917 51.178 52.037 0.096 0.000 0.746 11 A CB 1.772 20.827 19.000 0.092 0.000 1.277 11 A HN 1.207 nan 8.150 nan 0.000 0.425 12 V N 2.111 122.097 119.914 0.120 0.000 2.716 12 V HA 0.518 4.637 4.120 -0.003 0.000 0.284 12 V C -0.209 175.943 176.094 0.097 0.000 1.129 12 V CA 0.128 62.486 62.300 0.096 0.000 0.926 12 V CB 1.167 33.018 31.823 0.048 0.000 1.051 12 V HN 1.756 nan 8.190 nan 0.000 0.458 13 S N 6.685 122.454 115.700 0.115 0.000 2.568 13 S HA 0.513 4.982 4.470 -0.003 0.000 0.282 13 S C 0.218 174.849 174.600 0.051 0.000 1.338 13 S CA -0.144 58.115 58.200 0.098 0.000 1.045 13 S CB 0.570 63.849 63.200 0.132 0.000 0.873 13 S HN 1.309 nan 8.310 nan 0.000 0.516 14 R N 0.269 120.794 120.500 0.043 0.000 2.639 14 R HA 0.370 4.708 4.340 -0.003 0.000 0.273 14 R C -3.406 172.906 176.300 0.021 0.000 1.732 14 R CA -1.780 54.332 56.100 0.020 0.000 1.586 14 R CB -0.054 30.257 30.300 0.017 0.000 1.263 14 R HN 0.347 nan 8.270 nan 0.000 0.615 15 P HA -0.052 nan 4.420 nan 0.000 0.263 15 P C 0.990 178.297 177.300 0.013 0.000 1.175 15 P CA 1.951 65.064 63.100 0.021 0.000 0.761 15 P CB 0.652 32.363 31.700 0.018 0.000 0.794 16 G N 2.189 110.998 108.800 0.016 0.000 2.245 16 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.264 16 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.264 16 G C 0.429 175.336 174.900 0.011 0.000 0.985 16 G CA 0.244 45.350 45.100 0.011 0.000 0.625 16 G HN 0.519 nan 8.290 nan 0.000 0.536 17 L N 0.251 121.481 121.223 0.013 0.000 3.168 17 L HA 0.555 4.894 4.340 -0.003 0.000 0.277 17 L C 1.331 178.212 176.870 0.018 0.000 1.245 17 L CA 0.110 54.957 54.840 0.012 0.000 1.035 17 L CB 0.019 42.083 42.059 0.008 0.000 1.399 17 L HN 1.144 nan 8.230 nan 0.000 0.580 18 G N 0.393 109.207 108.800 0.022 0.000 2.548 18 G HA2 -0.161 3.798 3.960 -0.003 0.000 0.208 18 G HA3 -0.161 3.798 3.960 -0.003 0.000 0.208 18 G C -0.534 174.389 174.900 0.038 0.000 1.308 18 G CA -0.891 44.226 45.100 0.027 0.000 0.924 18 G HN 0.078 nan 8.290 nan 0.000 0.540 19 E N 1.234 121.461 120.200 0.044 0.000 2.418 19 E HA 0.318 4.667 4.350 -0.003 0.000 0.261 19 E C -1.735 174.908 176.600 0.072 0.000 1.070 19 E CA -0.805 55.630 56.400 0.059 0.000 0.931 19 E CB -0.123 29.614 29.700 0.062 0.000 0.954 19 E HN 0.304 nan 8.360 nan 0.000 0.439 20 P HA 0.018 nan 4.420 nan 0.000 0.270 20 P C -0.236 177.140 177.300 0.127 0.000 1.227 20 P CA -0.074 63.094 63.100 0.113 0.000 0.788 20 P CB 0.446 32.235 31.700 0.148 0.000 0.926 21 R N 1.510 122.079 120.500 0.115 0.000 2.234 21 R HA 0.296 4.635 4.340 -0.003 0.000 0.324 21 R C -1.550 174.862 176.300 0.187 0.000 1.054 21 R CA -0.203 55.961 56.100 0.108 0.000 0.912 21 R CB -0.723 29.608 30.300 0.051 0.000 1.030 21 R HN 0.449 nan 8.270 nan 0.000 0.455 22 Y N 5.008 125.367 120.300 0.097 0.000 2.331 22 Y HA 0.492 5.040 4.550 -0.003 0.000 0.334 22 Y C -1.101 174.909 175.900 0.183 0.000 0.960 22 Y CA -0.907 57.284 58.100 0.152 0.000 1.130 22 Y CB 1.242 39.846 38.460 0.241 0.000 1.164 22 Y HN 0.704 nan 8.280 nan 0.000 0.458 23 M N 4.400 123.745 119.600 -0.424 0.000 2.690 23 M HA 0.542 5.021 4.480 -0.003 0.000 0.302 23 M C -1.742 174.322 176.300 -0.395 0.000 1.234 23 M CA -0.415 54.716 55.300 -0.282 0.000 0.853 23 M CB 2.237 34.751 32.600 -0.144 0.000 1.748 23 M HN 0.737 nan 8.290 nan 0.000 0.469 24 E N 1.544 121.678 120.200 -0.110 0.000 2.291 24 E HA 0.532 4.881 4.350 -0.003 0.000 0.276 24 E C -1.871 174.760 176.600 0.051 0.000 0.896 24 E CA -0.655 55.753 56.400 0.014 0.000 0.774 24 E CB 2.778 32.567 29.700 0.149 0.000 1.227 24 E HN 0.433 nan 8.360 nan 0.000 0.413 25 V N 1.071 121.079 119.914 0.156 0.000 2.735 25 V HA 0.790 4.908 4.120 -0.003 0.000 0.310 25 V C 0.134 176.325 176.094 0.161 0.000 1.061 25 V CA -0.807 61.562 62.300 0.115 0.000 0.913 25 V CB 2.130 34.081 31.823 0.212 0.000 1.005 25 V HN 0.734 nan 8.190 nan 0.000 0.428 26 G N 1.781 110.489 108.800 -0.153 0.000 2.566 26 G HA2 0.694 4.653 3.960 -0.003 0.000 0.311 26 G HA3 0.694 4.653 3.960 -0.003 0.000 0.311 26 G C -2.060 172.786 174.900 -0.090 0.000 1.322 26 G CA -0.382 44.471 45.100 -0.411 0.000 0.969 26 G HN 0.445 nan 8.290 nan 0.000 0.490 27 Y N 0.890 121.359 120.300 0.282 0.000 2.373 27 Y HA 0.433 4.981 4.550 -0.002 0.000 0.336 27 Y C -0.155 175.928 175.900 0.305 0.000 0.979 27 Y CA -0.751 57.608 58.100 0.432 0.000 1.080 27 Y CB 2.857 41.539 38.460 0.371 0.000 1.190 27 Y HN 0.371 nan 8.280 nan 0.000 0.446 28 V N 4.098 124.174 119.914 0.270 0.000 2.311 28 V HA 0.224 4.342 4.120 -0.003 0.000 0.275 28 V C -0.809 175.460 176.094 0.292 0.000 1.022 28 V CA -1.073 61.302 62.300 0.125 0.000 0.830 28 V CB 0.631 32.363 31.823 -0.151 0.000 1.012 28 V HN 0.862 nan 8.190 nan 0.000 0.452 29 D N 4.691 125.279 120.400 0.314 0.000 3.082 29 D HA -0.174 4.465 4.640 -0.003 0.000 0.234 29 D C 0.596 177.131 176.300 0.392 0.000 1.159 29 D CA 1.177 55.361 54.000 0.307 0.000 0.875 29 D CB -0.608 40.375 40.800 0.306 0.000 0.946 29 D HN 0.952 nan 8.370 nan 0.000 0.411 30 D N -2.205 118.455 120.400 0.434 0.000 2.978 30 D HA -0.187 4.452 4.640 -0.003 0.000 0.205 30 D C -0.039 176.729 176.300 0.780 0.000 1.093 30 D CA 1.681 56.005 54.000 0.541 0.000 1.006 30 D CB -1.398 39.566 40.800 0.273 0.000 1.116 30 D HN 0.440 nan 8.370 nan 0.000 0.419 31 T N 1.075 116.044 114.554 0.692 0.000 2.809 31 T HA 0.256 4.604 4.350 -0.003 0.000 0.296 31 T C 0.024 174.936 174.700 0.354 0.000 1.015 31 T CA -0.541 61.880 62.100 0.534 0.000 0.954 31 T CB 2.184 71.356 68.868 0.506 0.000 0.950 31 T HN 0.038 nan 8.240 nan 0.000 0.450 32 E N 2.817 123.044 120.200 0.044 0.000 2.415 32 E HA 0.070 4.419 4.350 -0.003 0.000 0.260 32 E C -0.036 176.530 176.600 -0.055 0.000 1.016 32 E CA 0.076 56.217 56.400 -0.432 0.000 0.924 32 E CB 0.279 29.739 29.700 -0.400 0.000 0.961 32 E HN 0.700 nan 8.360 nan 0.000 0.459 33 F N 3.808 123.568 119.950 -0.317 0.000 2.834 33 F HA 0.231 4.757 4.527 -0.002 0.000 0.332 33 F C -0.601 175.041 175.800 -0.262 0.000 1.056 33 F CA -0.379 57.413 58.000 -0.347 0.000 1.178 33 F CB 0.256 38.981 39.000 -0.458 0.000 1.037 33 F HN 0.081 nan 8.300 nan 0.000 0.580 34 V N -0.483 118.936 119.914 -0.823 0.000 3.087 34 V HA 0.720 4.839 4.120 -0.003 0.000 0.306 34 V C -0.982 174.865 176.094 -0.412 0.000 1.187 34 V CA -1.202 60.756 62.300 -0.570 0.000 0.999 34 V CB 1.852 33.355 31.823 -0.534 0.000 1.049 34 V HN 0.413 nan 8.190 nan 0.000 0.431 35 R N 1.814 122.078 120.500 -0.394 0.000 2.626 35 R HA 0.765 5.104 4.340 -0.003 0.000 0.274 35 R C -2.520 173.517 176.300 -0.438 0.000 1.031 35 R CA -0.527 55.362 56.100 -0.351 0.000 0.898 35 R CB 2.455 32.610 30.300 -0.242 0.000 1.222 35 R HN 0.873 nan 8.270 nan 0.000 0.455 36 F N 2.557 122.227 119.950 -0.468 0.000 2.578 36 F HA 0.492 5.017 4.527 -0.003 0.000 0.311 36 F C -1.623 174.081 175.800 -0.159 0.000 1.094 36 F CA -0.547 57.267 58.000 -0.310 0.000 0.923 36 F CB 2.225 41.083 39.000 -0.237 0.000 1.230 36 F HN 0.482 nan 8.300 nan 0.000 0.450 37 D N 2.516 122.407 120.400 -0.848 0.000 2.452 37 D HA 0.109 4.748 4.640 -0.003 0.000 0.226 37 D C 0.103 176.065 176.300 -0.564 0.000 1.366 37 D CA 0.136 53.845 54.000 -0.485 0.000 0.986 37 D CB 1.711 42.340 40.800 -0.285 0.000 1.420 37 D HN 0.553 nan 8.370 nan 0.000 0.583 38 S N 1.963 117.456 115.700 -0.345 0.000 2.584 38 S HA -0.107 4.362 4.470 -0.003 0.000 0.240 38 S C 0.783 175.325 174.600 -0.097 0.000 0.975 38 S CA 0.625 58.732 58.200 -0.154 0.000 0.949 38 S CB 0.153 63.439 63.200 0.144 0.000 0.761 38 S HN 0.289 nan 8.310 nan 0.000 0.536 39 D N 1.453 121.781 120.400 -0.120 0.000 2.369 39 D HA 0.484 5.122 4.640 -0.003 0.000 0.211 39 D C 0.856 177.095 176.300 -0.102 0.000 1.077 39 D CA 0.219 54.170 54.000 -0.082 0.000 0.842 39 D CB 0.447 41.209 40.800 -0.062 0.000 0.947 39 D HN 0.577 nan 8.370 nan 0.000 0.509 40 A N 0.349 123.077 122.820 -0.154 0.000 2.366 40 A HA 0.104 4.422 4.320 -0.003 0.000 0.250 40 A C 1.419 178.946 177.584 -0.096 0.000 1.099 40 A CA -0.135 51.818 52.037 -0.140 0.000 0.794 40 A CB 0.458 19.343 19.000 -0.192 0.000 1.056 40 A HN 0.067 nan 8.150 nan 0.000 0.499 41 E N 0.075 120.229 120.200 -0.077 0.000 2.038 41 E HA -0.163 4.185 4.350 -0.003 0.000 0.195 41 E C 0.609 177.182 176.600 -0.044 0.000 1.000 41 E CA 1.376 57.745 56.400 -0.052 0.000 0.803 41 E CB 0.029 29.702 29.700 -0.046 0.000 0.750 41 E HN 0.698 nan 8.360 nan 0.000 0.448 42 N N 0.861 119.531 118.700 -0.051 0.000 2.776 42 N HA 0.133 4.872 4.740 -0.003 0.000 0.245 42 N C -2.743 172.742 175.510 -0.042 0.000 1.121 42 N CA -1.692 51.341 53.050 -0.028 0.000 0.852 42 N CB 1.070 39.547 38.487 -0.017 0.000 1.142 42 N HN -0.155 nan 8.380 nan 0.000 0.514 43 P HA 0.062 nan 4.420 nan 0.000 0.264 43 P C -1.110 176.214 177.300 0.041 0.000 1.236 43 P CA 0.255 63.261 63.100 -0.156 0.000 0.811 43 P CB -0.002 31.598 31.700 -0.166 0.000 0.840 44 R N 2.150 122.679 120.500 0.047 0.000 2.566 44 R HA 0.365 4.703 4.340 -0.003 0.000 0.271 44 R C -1.068 175.437 176.300 0.342 0.000 1.071 44 R CA -1.073 55.201 56.100 0.289 0.000 0.915 44 R CB 0.353 30.752 30.300 0.166 0.000 1.228 44 R HN 0.037 nan 8.270 nan 0.000 0.449 45 Y N 2.631 123.194 120.300 0.439 0.000 2.881 45 Y HA -0.082 4.466 4.550 -0.003 0.000 0.335 45 Y C 0.193 176.201 175.900 0.180 0.000 1.263 45 Y CA 1.287 59.629 58.100 0.404 0.000 1.572 45 Y CB 0.639 39.376 38.460 0.460 0.000 1.237 45 Y HN 0.624 nan 8.280 nan 0.000 0.568 46 E N 6.389 126.583 120.200 -0.010 0.000 2.288 46 E HA 0.486 4.835 4.350 -0.003 0.000 0.268 46 E C -3.031 173.333 176.600 -0.393 0.000 0.885 46 E CA -2.723 53.480 56.400 -0.328 0.000 0.767 46 E CB 2.132 31.680 29.700 -0.254 0.000 1.220 46 E HN 0.206 nan 8.360 nan 0.000 0.427 47 P HA 0.114 nan 4.420 nan 0.000 0.275 47 P C -0.290 176.855 177.300 -0.258 0.000 1.228 47 P CA -0.478 62.399 63.100 -0.372 0.000 0.786 47 P CB 0.807 32.252 31.700 -0.424 0.000 0.927 48 R N 0.845 121.210 120.500 -0.226 0.000 2.629 48 R HA 0.589 4.928 4.340 -0.003 0.000 0.386 48 R C -0.187 176.001 176.300 -0.187 0.000 1.071 48 R CA -0.361 55.618 56.100 -0.201 0.000 1.104 48 R CB 0.440 30.613 30.300 -0.212 0.000 1.370 48 R HN 0.614 nan 8.270 nan 0.000 0.574 49 A N 0.079 122.748 122.820 -0.251 0.000 2.560 49 A HA 0.373 4.691 4.320 -0.003 0.000 0.300 49 A C 0.387 177.777 177.584 -0.324 0.000 1.062 49 A CA -0.682 51.165 52.037 -0.317 0.000 0.767 49 A CB 1.084 19.691 19.000 -0.655 0.000 1.288 49 A HN 0.122 nan 8.150 nan 0.000 0.396 50 R N 1.550 121.990 120.500 -0.099 0.000 2.103 50 R HA -0.176 4.162 4.340 -0.003 0.000 0.242 50 R C 1.744 178.088 176.300 0.073 0.000 1.142 50 R CA 2.508 58.613 56.100 0.008 0.000 0.960 50 R CB -0.189 30.167 30.300 0.093 0.000 0.858 50 R HN 0.947 nan 8.270 nan 0.000 0.439 51 W N -0.716 120.632 121.300 0.080 0.000 2.538 51 W HA -0.063 4.595 4.660 -0.002 0.000 0.254 51 W C 0.823 177.438 176.519 0.160 0.000 1.249 51 W CA 0.427 57.833 57.345 0.100 0.000 1.253 51 W CB -0.498 29.011 29.460 0.081 0.000 1.130 51 W HN 0.037 nan 8.180 nan 0.000 0.618 52 M N 1.146 120.634 119.600 -0.187 0.000 2.502 52 M HA 0.044 4.522 4.480 -0.003 0.000 0.243 52 M C 1.648 178.106 176.300 0.263 0.000 1.130 52 M CA 0.452 55.764 55.300 0.019 0.000 1.055 52 M CB -0.774 31.790 32.600 -0.060 0.000 1.457 52 M HN 0.128 nan 8.290 nan 0.000 0.488 53 E N 0.137 120.415 120.200 0.129 0.000 2.106 53 E HA -0.191 4.157 4.350 -0.003 0.000 0.192 53 E C 1.818 178.542 176.600 0.207 0.000 0.984 53 E CA 0.799 57.279 56.400 0.135 0.000 0.806 53 E CB -0.090 29.637 29.700 0.044 0.000 0.750 53 E HN 0.558 nan 8.360 nan 0.000 0.458 54 Q N 0.925 120.836 119.800 0.186 0.000 2.103 54 Q HA -0.184 4.154 4.340 -0.003 0.000 0.213 54 Q C 0.379 176.484 176.000 0.174 0.000 1.008 54 Q CA 1.013 56.918 55.803 0.170 0.000 0.879 54 Q CB -0.157 28.689 28.738 0.181 0.000 0.946 54 Q HN 0.222 nan 8.270 nan 0.000 0.413 55 E N 0.506 120.807 120.200 0.169 0.000 2.568 55 E HA -0.001 4.348 4.350 -0.003 0.000 0.262 55 E C 0.140 176.883 176.600 0.239 0.000 0.961 55 E CA 0.502 56.942 56.400 0.067 0.000 0.945 55 E CB 0.242 29.687 29.700 -0.425 0.000 0.924 55 E HN 0.288 nan 8.360 nan 0.000 0.467 56 G N 3.046 111.955 108.800 0.182 0.000 2.588 56 G HA2 0.208 4.166 3.960 -0.003 0.000 0.281 56 G HA3 0.208 4.166 3.960 -0.003 0.000 0.281 56 G C -1.559 173.531 174.900 0.317 0.000 1.236 56 G CA -0.942 44.294 45.100 0.227 0.000 0.969 56 G HN 0.292 nan 8.290 nan 0.000 0.504 57 P HA -0.110 nan 4.420 nan 0.000 0.216 57 P C 1.569 179.018 177.300 0.248 0.000 1.153 57 P CA 1.515 64.784 63.100 0.282 0.000 0.858 57 P CB 0.199 32.005 31.700 0.176 0.000 0.789 58 E N -1.418 118.886 120.200 0.174 0.000 2.070 58 E HA -0.278 4.070 4.350 -0.003 0.000 0.197 58 E C 2.029 178.688 176.600 0.097 0.000 1.004 58 E CA 1.137 57.610 56.400 0.122 0.000 0.805 58 E CB -0.748 29.013 29.700 0.102 0.000 0.744 58 E HN 0.169 nan 8.360 nan 0.000 0.451 59 Y N -0.182 120.071 120.300 -0.078 0.000 2.053 59 Y HA -0.279 4.269 4.550 -0.003 0.000 0.277 59 Y C 1.764 177.468 175.900 -0.326 0.000 1.159 59 Y CA 2.420 60.343 58.100 -0.296 0.000 1.125 59 Y CB -0.738 37.416 38.460 -0.508 0.000 0.969 59 Y HN 0.179 nan 8.280 nan 0.000 0.492 60 W N 0.225 121.699 121.300 0.289 0.000 2.387 60 W HA -0.160 4.498 4.660 -0.003 0.000 0.272 60 W C 2.328 178.876 176.519 0.048 0.000 1.224 60 W CA 1.046 58.504 57.345 0.187 0.000 1.210 60 W CB -0.160 29.428 29.460 0.213 0.000 1.125 60 W HN 0.139 nan 8.180 nan 0.000 0.572 61 E N 0.314 120.627 120.200 0.189 0.000 2.170 61 E HA -0.047 4.301 4.350 -0.003 0.000 0.191 61 E C 2.005 178.589 176.600 -0.026 0.000 0.981 61 E CA 0.956 57.417 56.400 0.101 0.000 0.830 61 E CB -0.135 29.621 29.700 0.094 0.000 0.775 61 E HN 0.151 nan 8.360 nan 0.000 0.470 62 R N 0.287 120.711 120.500 -0.126 0.000 2.066 62 R HA -0.071 4.267 4.340 -0.003 0.000 0.232 62 R C 1.995 178.083 176.300 -0.353 0.000 1.131 62 R CA 1.323 57.288 56.100 -0.226 0.000 0.955 62 R CB -0.110 30.022 30.300 -0.280 0.000 0.851 62 R HN 0.104 nan 8.270 nan 0.000 0.432 63 E N 0.081 119.953 120.200 -0.546 0.000 2.077 63 E HA -0.126 4.222 4.350 -0.003 0.000 0.193 63 E C 1.975 178.234 176.600 -0.569 0.000 0.989 63 E CA 1.487 57.401 56.400 -0.809 0.000 0.800 63 E CB -0.561 28.385 29.700 -1.257 0.000 0.746 63 E HN 0.238 nan 8.360 nan 0.000 0.452 64 T N 1.585 116.032 114.554 -0.178 0.000 2.929 64 T HA -0.102 4.246 4.350 -0.003 0.000 0.271 64 T C 1.662 176.333 174.700 -0.047 0.000 1.085 64 T CA 0.911 63.053 62.100 0.071 0.000 1.125 64 T CB 0.083 69.094 68.868 0.238 0.000 0.874 64 T HN 0.035 nan 8.240 nan 0.000 0.494 65 Q N 1.272 121.006 119.800 -0.109 0.000 2.107 65 Q HA 0.040 4.379 4.340 -0.003 0.000 0.195 65 Q C 2.421 178.321 176.000 -0.166 0.000 0.964 65 Q CA 1.022 56.764 55.803 -0.102 0.000 0.833 65 Q CB -0.329 28.361 28.738 -0.081 0.000 0.910 65 Q HN 0.650 nan 8.270 nan 0.000 0.465 66 K N 0.110 120.377 120.400 -0.221 0.000 2.281 66 K HA -0.003 4.315 4.320 -0.003 0.000 0.203 66 K C 1.844 178.296 176.600 -0.248 0.000 1.046 66 K CA 1.248 57.392 56.287 -0.237 0.000 0.938 66 K CB -0.154 32.183 32.500 -0.272 0.000 0.737 66 K HN 0.040 nan 8.250 nan 0.000 0.458 67 A N 2.496 125.136 122.820 -0.300 0.000 1.854 67 A HA -0.091 4.228 4.320 -0.003 0.000 0.214 67 A C 2.015 179.375 177.584 -0.373 0.000 1.192 67 A CA 1.103 52.920 52.037 -0.366 0.000 0.611 67 A CB -0.232 18.346 19.000 -0.703 0.000 0.832 67 A HN 0.157 nan 8.150 nan 0.000 0.442 68 K N -0.339 119.882 120.400 -0.297 0.000 2.152 68 K HA -0.125 4.193 4.320 -0.003 0.000 0.206 68 K C 2.040 178.561 176.600 -0.132 0.000 1.048 68 K CA 1.246 57.468 56.287 -0.109 0.000 0.933 68 K CB -0.704 31.793 32.500 -0.005 0.000 0.721 68 K HN 0.494 nan 8.250 nan 0.000 0.447 69 G N 1.927 110.630 108.800 -0.162 0.000 2.404 69 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.215 69 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.215 69 G C 1.399 176.163 174.900 -0.227 0.000 1.174 69 G CA 0.374 45.373 45.100 -0.167 0.000 0.780 69 G HN 0.246 nan 8.290 nan 0.000 0.537 70 N N 0.735 119.280 118.700 -0.258 0.000 2.061 70 N HA -0.132 4.606 4.740 -0.003 0.000 0.193 70 N C 2.021 177.223 175.510 -0.513 0.000 1.030 70 N CA 1.384 54.243 53.050 -0.319 0.000 0.856 70 N CB -0.480 37.962 38.487 -0.074 0.000 1.023 70 N HN 0.613 nan 8.380 nan 0.000 0.424 71 E N 0.683 120.450 120.200 -0.721 0.000 2.049 71 E HA -0.236 4.112 4.350 -0.003 0.000 0.198 71 E C 1.546 177.979 176.600 -0.278 0.000 1.007 71 E CA 1.208 57.154 56.400 -0.756 0.000 0.809 71 E CB 0.134 29.674 29.700 -0.267 0.000 0.749 71 E HN 0.247 nan 8.360 nan 0.000 0.450 72 Q N 0.103 119.786 119.800 -0.194 0.000 2.124 72 Q HA -0.121 4.217 4.340 -0.003 0.000 0.202 72 Q C 2.262 178.182 176.000 -0.133 0.000 0.977 72 Q CA 1.415 57.149 55.803 -0.115 0.000 0.850 72 Q CB -0.523 28.156 28.738 -0.097 0.000 0.901 72 Q HN 0.226 nan 8.270 nan 0.000 0.429 73 S N -0.300 115.258 115.700 -0.237 0.000 2.383 73 S HA -0.080 4.388 4.470 -0.003 0.000 0.227 73 S C 1.607 176.044 174.600 -0.271 0.000 1.026 73 S CA 0.667 58.686 58.200 -0.302 0.000 0.981 73 S CB -0.110 62.810 63.200 -0.466 0.000 0.818 73 S HN 0.257 nan 8.310 nan 0.000 0.472 74 F N 1.391 121.294 119.950 -0.079 0.000 2.456 74 F HA 0.335 4.860 4.527 -0.003 0.000 0.298 74 F C 2.430 178.237 175.800 0.012 0.000 1.104 74 F CA 0.360 58.362 58.000 0.002 0.000 1.435 74 F CB -0.454 38.579 39.000 0.055 0.000 1.078 74 F HN 0.094 nan 8.300 nan 0.000 0.546 75 R N 0.179 120.761 120.500 0.136 0.000 2.083 75 R HA -0.144 4.194 4.340 -0.003 0.000 0.237 75 R C 2.185 178.516 176.300 0.053 0.000 1.137 75 R CA 1.640 57.793 56.100 0.089 0.000 0.951 75 R CB -0.785 29.541 30.300 0.043 0.000 0.851 75 R HN 0.126 nan 8.270 nan 0.000 0.434 76 V N 1.066 120.985 119.914 0.008 0.000 2.307 76 V HA -0.253 3.865 4.120 -0.003 0.000 0.245 76 V C 1.660 177.741 176.094 -0.020 0.000 1.045 76 V CA 1.991 64.276 62.300 -0.024 0.000 1.024 76 V CB -0.527 31.263 31.823 -0.055 0.000 0.651 76 V HN 0.345 nan 8.190 nan 0.000 0.449 77 D N 0.189 120.599 120.400 0.015 0.000 2.172 77 D HA -0.194 4.445 4.640 -0.003 0.000 0.196 77 D C 2.142 178.444 176.300 0.003 0.000 0.999 77 D CA 1.485 55.506 54.000 0.035 0.000 0.856 77 D CB -0.073 40.856 40.800 0.215 0.000 0.934 77 D HN 0.363 nan 8.370 nan 0.000 0.453 78 L N 0.312 121.581 121.223 0.076 0.000 2.072 78 L HA -0.097 4.241 4.340 -0.003 0.000 0.205 78 L C 2.714 179.598 176.870 0.025 0.000 1.079 78 L CA 0.686 55.579 54.840 0.088 0.000 0.752 78 L CB -0.193 41.968 42.059 0.170 0.000 0.906 78 L HN -0.067 nan 8.230 nan 0.000 0.436 79 R N -0.513 119.985 120.500 -0.003 0.000 2.092 79 R HA -0.145 4.194 4.340 -0.003 0.000 0.231 79 R C 2.093 178.310 176.300 -0.139 0.000 1.119 79 R CA 1.867 57.943 56.100 -0.040 0.000 0.970 79 R CB -0.175 30.102 30.300 -0.040 0.000 0.864 79 R HN 0.246 nan 8.270 nan 0.000 0.440 80 T N 1.382 115.809 114.554 -0.211 0.000 2.777 80 T HA -0.087 4.262 4.350 -0.003 0.000 0.266 80 T C 1.542 175.902 174.700 -0.567 0.000 1.040 80 T CA 0.885 62.723 62.100 -0.436 0.000 1.141 80 T CB -0.058 68.557 68.868 -0.421 0.000 0.868 80 T HN 0.078 nan 8.240 nan 0.000 0.444 81 L N 0.739 121.759 121.223 -0.337 0.000 2.291 81 L HA 0.149 4.487 4.340 -0.003 0.000 0.214 81 L C 2.174 178.982 176.870 -0.104 0.000 1.120 81 L CA 0.956 55.645 54.840 -0.252 0.000 0.799 81 L CB -1.010 40.621 42.059 -0.713 0.000 0.925 81 L HN 0.271 nan 8.230 nan 0.000 0.446 82 L N -1.063 120.100 121.223 -0.099 0.000 2.012 82 L HA -0.176 4.162 4.340 -0.003 0.000 0.210 82 L C 2.441 179.307 176.870 -0.007 0.000 1.073 82 L CA 1.543 56.383 54.840 -0.001 0.000 0.748 82 L CB -1.034 41.037 42.059 0.020 0.000 0.891 82 L HN 0.416 nan 8.230 nan 0.000 0.431 83 G N -1.501 107.230 108.800 -0.115 0.000 2.394 83 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.214 83 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.214 83 G C 1.277 176.140 174.900 -0.063 0.000 1.176 83 G CA 0.302 45.333 45.100 -0.115 0.000 0.786 83 G HN 0.163 nan 8.290 nan 0.000 0.533 84 Y N 0.352 120.557 120.300 -0.158 0.000 2.053 84 Y HA -0.130 4.419 4.550 -0.002 0.000 0.277 84 Y C 2.324 178.040 175.900 -0.307 0.000 1.159 84 Y CA 0.665 58.591 58.100 -0.291 0.000 1.125 84 Y CB -0.988 37.186 38.460 -0.476 0.000 0.969 84 Y HN 0.271 nan 8.280 nan 0.000 0.492 85 Y N 0.446 120.841 120.300 0.160 0.000 2.477 85 Y HA 0.055 4.603 4.550 -0.003 0.000 0.303 85 Y C 0.402 176.349 175.900 0.078 0.000 1.202 85 Y CA -0.277 57.891 58.100 0.113 0.000 1.282 85 Y CB -1.622 36.925 38.460 0.146 0.000 1.071 85 Y HN 0.232 nan 8.280 nan 0.000 0.510 86 N N 0.461 119.250 118.700 0.148 0.000 2.702 86 N HA -0.263 4.476 4.740 -0.003 0.000 0.255 86 N C -0.692 174.892 175.510 0.124 0.000 0.983 86 N CA 0.499 53.612 53.050 0.105 0.000 0.768 86 N CB -1.027 37.511 38.487 0.085 0.000 0.918 86 N HN 0.519 nan 8.380 nan 0.000 0.540 87 Q N 0.042 119.928 119.800 0.143 0.000 2.227 87 Q HA 0.482 4.820 4.340 -0.003 0.000 0.245 87 Q C 0.014 176.095 176.000 0.136 0.000 0.926 87 Q CA -0.757 55.138 55.803 0.153 0.000 0.895 87 Q CB 1.222 30.059 28.738 0.166 0.000 1.230 87 Q HN 0.392 nan 8.270 nan 0.000 0.450 88 S N 1.217 117.003 115.700 0.144 0.000 2.565 88 S HA 0.184 4.652 4.470 -0.003 0.000 0.274 88 S C 0.709 175.386 174.600 0.129 0.000 1.309 88 S CA -0.935 57.330 58.200 0.110 0.000 1.043 88 S CB 1.100 64.351 63.200 0.085 0.000 0.939 88 S HN 0.450 nan 8.310 nan 0.000 0.504 89 K N 2.023 122.478 120.400 0.093 0.000 2.362 89 K HA -0.094 4.224 4.320 -0.003 0.000 0.202 89 K C 1.747 178.396 176.600 0.083 0.000 1.045 89 K CA 1.301 57.642 56.287 0.090 0.000 0.936 89 K CB -1.042 31.492 32.500 0.057 0.000 0.747 89 K HN 0.872 nan 8.250 nan 0.000 0.467 90 G N 0.693 109.533 108.800 0.067 0.000 2.920 90 G HA2 0.073 4.031 3.960 -0.003 0.000 0.208 90 G HA3 0.073 4.031 3.960 -0.003 0.000 0.208 90 G C 0.641 175.547 174.900 0.010 0.000 1.159 90 G CA 0.352 45.474 45.100 0.037 0.000 0.784 90 G HN 0.339 nan 8.290 nan 0.000 0.535 91 G N -0.596 108.205 108.800 0.002 0.000 2.491 91 G HA2 0.440 4.399 3.960 -0.003 0.000 0.327 91 G HA3 0.440 4.399 3.960 -0.003 0.000 0.327 91 G C -0.637 174.117 174.900 -0.242 0.000 1.189 91 G CA -0.281 44.742 45.100 -0.129 0.000 0.956 91 G HN 0.135 nan 8.290 nan 0.000 0.491 92 S N -0.244 115.261 115.700 -0.325 0.000 2.457 92 S HA 0.514 4.983 4.470 -0.003 0.000 0.289 92 S C -0.610 173.726 174.600 -0.440 0.000 1.163 92 S CA -0.759 57.286 58.200 -0.259 0.000 1.078 92 S CB 0.066 63.187 63.200 -0.132 0.000 0.987 92 S HN 0.532 nan 8.310 nan 0.000 0.482 93 H N 2.238 121.326 119.070 0.030 0.000 2.731 93 H HA 0.470 5.025 4.556 -0.003 0.000 0.368 93 H C -0.479 174.863 175.328 0.023 0.000 1.168 93 H CA -0.527 55.514 56.048 -0.011 0.000 1.181 93 H CB 1.938 31.764 29.762 0.106 0.000 1.743 93 H HN 0.464 nan 8.280 nan 0.000 0.547 94 T N 3.007 117.607 114.554 0.078 0.000 2.824 94 T HA 0.458 4.806 4.350 -0.003 0.000 0.282 94 T C 0.454 175.249 174.700 0.159 0.000 0.993 94 T CA -0.599 61.549 62.100 0.080 0.000 0.967 94 T CB 0.754 69.626 68.868 0.007 0.000 0.960 94 T HN 0.275 nan 8.240 nan 0.000 0.441 95 I N 2.965 123.640 120.570 0.175 0.000 2.525 95 I HA 0.473 4.641 4.170 -0.003 0.000 0.301 95 I C -0.030 176.095 176.117 0.014 0.000 0.992 95 I CA -0.829 60.569 61.300 0.163 0.000 1.162 95 I CB 1.938 40.017 38.000 0.131 0.000 1.332 95 I HN 0.448 nan 8.210 nan 0.000 0.458 96 Q N 3.693 123.531 119.800 0.063 0.000 2.331 96 Q HA 0.621 4.959 4.340 -0.003 0.000 0.272 96 Q C -1.589 174.424 176.000 0.022 0.000 1.062 96 Q CA -0.628 55.192 55.803 0.028 0.000 0.806 96 Q CB 3.546 32.333 28.738 0.082 0.000 1.312 96 Q HN 0.397 nan 8.270 nan 0.000 0.431 97 V N 3.044 122.933 119.914 -0.041 0.000 2.638 97 V HA 0.455 4.574 4.120 -0.003 0.000 0.306 97 V C -0.966 175.120 176.094 -0.013 0.000 1.052 97 V CA -0.763 61.464 62.300 -0.121 0.000 0.885 97 V CB 2.034 33.733 31.823 -0.207 0.000 0.999 97 V HN 0.665 nan 8.190 nan 0.000 0.424 98 I N 3.915 124.479 120.570 -0.010 0.000 2.362 98 I HA 0.695 4.863 4.170 -0.003 0.000 0.289 98 I C -0.249 175.925 176.117 0.095 0.000 0.994 98 I CA 0.415 61.697 61.300 -0.030 0.000 1.158 98 I CB 1.631 39.601 38.000 -0.050 0.000 1.315 98 I HN 0.761 nan 8.210 nan 0.000 0.451 99 S N 4.674 120.469 115.700 0.159 0.000 2.546 99 S HA 0.967 5.435 4.470 -0.003 0.000 0.274 99 S C -0.516 174.289 174.600 0.342 0.000 1.121 99 S CA 0.205 58.556 58.200 0.253 0.000 0.887 99 S CB 1.750 65.027 63.200 0.128 0.000 1.094 99 S HN 1.142 nan 8.310 nan 0.000 0.474 100 G N 0.885 109.813 108.800 0.214 0.000 2.345 100 G HA2 0.435 4.393 3.960 -0.003 0.000 0.285 100 G HA3 0.435 4.393 3.960 -0.003 0.000 0.285 100 G C -1.052 173.626 174.900 -0.368 0.000 1.297 100 G CA 0.068 45.239 45.100 0.118 0.000 0.875 100 G HN 1.947 nan 8.290 nan 0.000 0.506 101 c N -0.796 117.650 118.600 -0.256 0.000 2.880 101 c HA 0.890 5.458 4.570 -0.003 0.000 0.320 101 c C -0.440 173.591 174.090 -0.098 0.000 1.176 101 c CA -0.846 55.286 56.329 -0.328 0.000 1.390 101 c CB 0.969 43.383 42.510 -0.160 0.000 1.846 101 c HN 1.209 nan 8.230 nan 0.000 0.478 102 E N 1.940 122.115 120.200 -0.041 0.000 2.248 102 E HA 0.775 5.123 4.350 -0.003 0.000 0.272 102 E C -0.288 176.340 176.600 0.047 0.000 1.008 102 E CA -0.719 55.729 56.400 0.079 0.000 0.856 102 E CB 1.853 31.642 29.700 0.149 0.000 1.120 102 E HN 1.316 nan 8.360 nan 0.000 0.397 103 V N -1.674 118.279 119.914 0.066 0.000 3.102 103 V HA 0.830 4.948 4.120 -0.003 0.000 0.312 103 V C 0.256 176.368 176.094 0.031 0.000 1.135 103 V CA -0.385 61.942 62.300 0.044 0.000 1.022 103 V CB 1.319 33.172 31.823 0.050 0.000 1.056 103 V HN 0.847 nan 8.190 nan 0.000 0.436 104 G N 0.597 109.405 108.800 0.013 0.000 2.557 104 G HA2 0.452 4.411 3.960 -0.003 0.000 0.292 104 G HA3 0.452 4.411 3.960 -0.003 0.000 0.292 104 G C 0.934 175.837 174.900 0.004 0.000 1.237 104 G CA 0.068 45.162 45.100 -0.009 0.000 0.978 104 G HN 1.627 nan 8.290 nan 0.000 0.498 105 S N -0.640 115.052 115.700 -0.013 0.000 2.453 105 S HA -0.119 4.349 4.470 -0.003 0.000 0.231 105 S C 1.521 176.134 174.600 0.022 0.000 1.005 105 S CA 1.473 59.680 58.200 0.012 0.000 0.949 105 S CB -0.140 63.054 63.200 -0.010 0.000 0.774 105 S HN 0.669 nan 8.310 nan 0.000 0.510 106 D N 1.178 121.582 120.400 0.007 0.000 2.371 106 D HA 0.102 4.740 4.640 -0.003 0.000 0.221 106 D C 1.503 177.805 176.300 0.004 0.000 0.986 106 D CA 0.796 54.797 54.000 0.002 0.000 0.899 106 D CB -1.010 39.788 40.800 -0.005 0.000 0.902 106 D HN 0.642 nan 8.370 nan 0.000 0.530 107 G N 0.465 109.275 108.800 0.017 0.000 2.159 107 G HA2 -0.325 3.634 3.960 -0.003 0.000 0.256 107 G HA3 -0.325 3.634 3.960 -0.003 0.000 0.256 107 G C 0.293 175.194 174.900 0.002 0.000 0.977 107 G CA 0.029 45.138 45.100 0.016 0.000 0.652 107 G HN 0.446 nan 8.290 nan 0.000 0.531 108 R N -0.601 119.899 120.500 -0.001 0.000 2.531 108 R HA 0.503 4.842 4.340 -0.003 0.000 0.273 108 R C 0.589 176.886 176.300 -0.006 0.000 1.070 108 R CA -0.926 55.168 56.100 -0.009 0.000 1.112 108 R CB 0.805 31.099 30.300 -0.010 0.000 1.049 108 R HN 0.221 nan 8.270 nan 0.000 0.508 109 L N 2.827 124.042 121.223 -0.014 0.000 2.640 109 L HA -0.133 4.205 4.340 -0.003 0.000 0.280 109 L C 0.576 177.443 176.870 -0.005 0.000 1.229 109 L CA 0.731 55.562 54.840 -0.015 0.000 0.919 109 L CB 0.377 42.421 42.059 -0.026 0.000 1.168 109 L HN 0.603 nan 8.230 nan 0.000 0.496 110 L N 4.715 125.941 121.223 0.004 0.000 2.537 110 L HA 0.415 4.754 4.340 -0.003 0.000 0.224 110 L C 0.455 177.343 176.870 0.029 0.000 1.065 110 L CA 0.510 55.359 54.840 0.016 0.000 0.860 110 L CB -0.121 41.952 42.059 0.025 0.000 1.086 110 L HN 0.819 nan 8.230 nan 0.000 0.482 111 R N -1.774 118.740 120.500 0.022 0.000 3.681 111 R HA 0.469 4.807 4.340 -0.003 0.000 0.252 111 R C -1.412 174.857 176.300 -0.051 0.000 1.000 111 R CA 0.077 56.205 56.100 0.046 0.000 1.056 111 R CB -0.005 30.378 30.300 0.139 0.000 1.243 111 R HN 0.062 nan 8.270 nan 0.000 0.549 112 G N 1.658 110.418 108.800 -0.067 0.000 2.658 112 G HA2 0.812 4.771 3.960 -0.003 0.000 0.292 112 G HA3 0.812 4.771 3.960 -0.003 0.000 0.292 112 G C -1.918 172.922 174.900 -0.100 0.000 1.320 112 G CA -0.508 44.436 45.100 -0.260 0.000 0.933 112 G HN 0.644 nan 8.290 nan 0.000 0.476 113 Y N -2.551 117.811 120.300 0.104 0.000 2.661 113 Y HA 0.718 5.266 4.550 -0.003 0.000 0.339 113 Y C -1.112 174.875 175.900 0.145 0.000 1.186 113 Y CA -1.480 56.686 58.100 0.111 0.000 1.137 113 Y CB 1.279 39.795 38.460 0.093 0.000 1.354 113 Y HN 0.721 nan 8.280 nan 0.000 0.469 114 Q N 1.692 121.739 119.800 0.412 0.000 2.296 114 Q HA 0.554 4.893 4.340 -0.003 0.000 0.254 114 Q C -2.079 174.151 176.000 0.384 0.000 0.936 114 Q CA -0.477 55.536 55.803 0.349 0.000 0.834 114 Q CB 2.076 31.012 28.738 0.330 0.000 1.340 114 Q HN 0.787 nan 8.270 nan 0.000 0.428 115 Q N 2.343 122.296 119.800 0.256 0.000 2.353 115 Q HA 0.510 4.848 4.340 -0.003 0.000 0.268 115 Q C -1.549 174.594 176.000 0.240 0.000 1.045 115 Q CA -0.657 55.332 55.803 0.310 0.000 0.811 115 Q CB 2.225 31.094 28.738 0.219 0.000 1.305 115 Q HN 0.517 nan 8.270 nan 0.000 0.447 116 Y N 0.187 120.685 120.300 0.330 0.000 2.468 116 Y HA 0.810 5.359 4.550 -0.003 0.000 0.342 116 Y C -0.179 175.907 175.900 0.310 0.000 1.021 116 Y CA -0.823 57.467 58.100 0.317 0.000 1.079 116 Y CB 2.167 40.849 38.460 0.370 0.000 1.226 116 Y HN 0.688 nan 8.280 nan 0.000 0.460 117 A N 1.857 124.926 122.820 0.414 0.000 2.539 117 A HA 0.738 5.057 4.320 -0.003 0.000 0.296 117 A C -2.497 175.291 177.584 0.340 0.000 1.073 117 A CA -0.707 51.538 52.037 0.348 0.000 0.700 117 A CB 1.543 20.679 19.000 0.228 0.000 1.296 117 A HN 0.636 nan 8.150 nan 0.000 0.405 118 Y N 0.732 121.130 120.300 0.163 0.000 2.442 118 Y HA 0.451 4.999 4.550 -0.003 0.000 0.344 118 Y C -0.229 175.702 175.900 0.052 0.000 0.976 118 Y CA -0.921 57.233 58.100 0.090 0.000 1.040 118 Y CB 1.534 40.050 38.460 0.094 0.000 1.228 118 Y HN 0.873 nan 8.280 nan 0.000 0.451 119 D N 4.263 124.346 120.400 -0.529 0.000 2.733 119 D HA -0.218 4.421 4.640 -0.003 0.000 0.232 119 D C 1.219 177.428 176.300 -0.152 0.000 1.161 119 D CA 2.157 55.929 54.000 -0.380 0.000 0.653 119 D CB -1.014 39.476 40.800 -0.517 0.000 1.052 119 D HN 1.254 nan 8.370 nan 0.000 0.424 120 G N -2.177 106.591 108.800 -0.054 0.000 2.345 120 G HA2 -0.347 3.612 3.960 -0.003 0.000 0.218 120 G HA3 -0.347 3.612 3.960 -0.003 0.000 0.218 120 G C 0.677 175.597 174.900 0.033 0.000 1.058 120 G CA 0.189 45.284 45.100 -0.007 0.000 0.632 120 G HN 0.580 nan 8.290 nan 0.000 0.508 121 C N 2.121 121.444 119.300 0.038 0.000 2.459 121 C HA 0.601 5.060 4.460 -0.003 0.000 0.374 121 C C 0.558 175.644 174.990 0.159 0.000 1.241 121 C CA -0.713 58.352 59.018 0.078 0.000 2.352 121 C CB 0.767 28.538 27.740 0.052 0.000 2.490 121 C HN 0.576 nan 8.230 nan 0.000 0.583 122 D N -0.114 120.378 120.400 0.154 0.000 2.472 122 D HA 0.133 4.771 4.640 -0.003 0.000 0.237 122 D C -0.020 176.444 176.300 0.272 0.000 1.141 122 D CA 0.410 54.532 54.000 0.204 0.000 0.875 122 D CB 0.436 41.325 40.800 0.148 0.000 1.192 122 D HN 0.679 nan 8.370 nan 0.000 0.450 123 Y N 1.992 122.405 120.300 0.188 0.000 2.808 123 Y HA 0.454 5.002 4.550 -0.002 0.000 0.244 123 Y C -0.113 175.850 175.900 0.105 0.000 1.033 123 Y CA -0.058 58.141 58.100 0.166 0.000 1.415 123 Y CB 0.723 39.311 38.460 0.214 0.000 1.420 123 Y HN 0.414 nan 8.280 nan 0.000 0.484 124 I N 0.547 121.315 120.570 0.330 0.000 2.842 124 I HA 0.620 4.789 4.170 -0.003 0.000 0.297 124 I C -2.061 174.339 176.117 0.471 0.000 1.380 124 I CA -0.901 60.531 61.300 0.219 0.000 1.018 124 I CB 2.080 40.066 38.000 -0.024 0.000 1.311 124 I HN 0.178 nan 8.210 nan 0.000 0.439 125 A N 6.002 129.126 122.820 0.506 0.000 2.517 125 A HA 0.603 4.921 4.320 -0.003 0.000 0.297 125 A C -1.784 176.166 177.584 0.609 0.000 1.050 125 A CA -0.511 51.872 52.037 0.577 0.000 0.694 125 A CB 1.628 20.850 19.000 0.370 0.000 1.277 125 A HN 0.675 nan 8.150 nan 0.000 0.400 126 L N 2.418 123.974 121.223 0.555 0.000 2.462 126 L HA 0.257 4.595 4.340 -0.003 0.000 0.272 126 L C 0.118 177.020 176.870 0.053 0.000 1.166 126 L CA 0.135 54.998 54.840 0.038 0.000 0.880 126 L CB -0.085 41.894 42.059 -0.133 0.000 1.142 126 L HN 0.713 nan 8.230 nan 0.000 0.473 127 N N 3.355 122.034 118.700 -0.035 0.000 2.317 127 N HA 0.062 4.800 4.740 -0.003 0.000 0.245 127 N C 0.689 176.193 175.510 -0.010 0.000 1.294 127 N CA -0.415 52.640 53.050 0.008 0.000 0.924 127 N CB 0.418 38.903 38.487 -0.003 0.000 1.186 127 N HN 0.551 nan 8.380 nan 0.000 0.495 128 E N 0.294 120.505 120.200 0.018 0.000 2.358 128 E HA -0.122 4.227 4.350 -0.003 0.000 0.195 128 E C 0.705 177.303 176.600 -0.003 0.000 1.010 128 E CA 0.554 56.970 56.400 0.026 0.000 0.856 128 E CB -0.179 29.546 29.700 0.041 0.000 0.795 128 E HN 0.601 nan 8.360 nan 0.000 0.504 129 D N 0.679 121.065 120.400 -0.023 0.000 2.371 129 D HA -0.153 4.485 4.640 -0.003 0.000 0.221 129 D C 0.955 177.221 176.300 -0.058 0.000 0.986 129 D CA 0.085 54.065 54.000 -0.033 0.000 0.899 129 D CB -0.148 40.634 40.800 -0.031 0.000 0.902 129 D HN 0.059 nan 8.370 nan 0.000 0.530 130 L N -1.628 119.543 121.223 -0.086 0.000 4.232 130 L HA -0.278 4.061 4.340 -0.003 0.000 0.415 130 L C 1.340 178.112 176.870 -0.163 0.000 1.168 130 L CA 1.278 56.046 54.840 -0.120 0.000 0.966 130 L CB -1.774 40.244 42.059 -0.067 0.000 2.052 130 L HN 0.107 nan 8.230 nan 0.000 0.887 131 K N -1.582 118.710 120.400 -0.181 0.000 2.418 131 K HA 0.264 4.583 4.320 -0.003 0.000 0.208 131 K C 0.914 177.357 176.600 -0.261 0.000 1.261 131 K CA 0.778 56.964 56.287 -0.169 0.000 0.874 131 K CB 0.422 32.873 32.500 -0.080 0.000 1.451 131 K HN 0.367 nan 8.250 nan 0.000 0.466 132 T N -0.702 113.723 114.554 -0.214 0.000 2.874 132 T HA 0.348 4.696 4.350 -0.003 0.000 0.281 132 T C -0.570 173.961 174.700 -0.282 0.000 0.994 132 T CA -0.618 61.384 62.100 -0.162 0.000 1.015 132 T CB 0.722 69.573 68.868 -0.028 0.000 1.028 132 T HN 0.124 nan 8.240 nan 0.000 0.523 133 W N -0.146 121.216 121.300 0.103 0.000 2.736 133 W HA 0.516 5.174 4.660 -0.002 0.000 0.335 133 W C -0.289 176.271 176.519 0.067 0.000 1.059 133 W CA -0.814 56.604 57.345 0.120 0.000 1.226 133 W CB 2.037 31.581 29.460 0.140 0.000 1.416 133 W HN 0.541 nan 8.180 nan 0.000 0.505 134 T N 2.710 117.455 114.554 0.318 0.000 2.758 134 T HA 0.619 4.967 4.350 -0.003 0.000 0.285 134 T C -0.177 174.599 174.700 0.127 0.000 0.981 134 T CA -0.399 61.806 62.100 0.174 0.000 0.965 134 T CB 0.774 69.721 68.868 0.132 0.000 0.927 134 T HN 0.467 nan 8.240 nan 0.000 0.448 135 A N 2.233 125.070 122.820 0.029 0.000 2.306 135 A HA 0.778 5.097 4.320 -0.003 0.000 0.314 135 A C 1.270 178.806 177.584 -0.080 0.000 1.164 135 A CA -0.410 51.571 52.037 -0.095 0.000 0.822 135 A CB 0.584 19.477 19.000 -0.180 0.000 1.130 135 A HN 0.945 nan 8.150 nan 0.000 0.496 136 A N 1.935 124.686 122.820 -0.115 0.000 1.855 136 A HA 0.293 4.612 4.320 -0.003 0.000 0.213 136 A C 0.715 178.266 177.584 -0.055 0.000 1.195 136 A CA 1.818 53.829 52.037 -0.042 0.000 0.610 136 A CB -0.363 18.643 19.000 0.010 0.000 0.837 136 A HN 0.943 nan 8.150 nan 0.000 0.444 137 D N -3.887 116.445 120.400 -0.113 0.000 2.636 137 D HA 0.436 5.075 4.640 -0.003 0.000 0.275 137 D C 0.482 176.679 176.300 -0.171 0.000 1.130 137 D CA -0.711 53.241 54.000 -0.081 0.000 1.031 137 D CB 0.233 41.047 40.800 0.024 0.000 1.451 137 D HN -0.021 nan 8.370 nan 0.000 0.505 138 M N -0.040 119.477 119.600 -0.137 0.000 2.446 138 M HA -0.050 4.429 4.480 -0.003 0.000 0.263 138 M C 1.744 177.857 176.300 -0.311 0.000 1.066 138 M CA 1.458 56.644 55.300 -0.190 0.000 1.087 138 M CB -0.355 32.168 32.600 -0.128 0.000 1.406 138 M HN 0.624 nan 8.290 nan 0.000 0.459 139 A N 0.448 123.045 122.820 -0.373 0.000 1.854 139 A HA 0.058 4.377 4.320 -0.003 0.000 0.214 139 A C 2.287 179.384 177.584 -0.811 0.000 1.192 139 A CA 1.571 53.227 52.037 -0.634 0.000 0.611 139 A CB -0.787 17.707 19.000 -0.844 0.000 0.832 139 A HN 0.465 nan 8.150 nan 0.000 0.442 140 A N -1.060 121.251 122.820 -0.848 0.000 2.216 140 A HA 0.125 4.443 4.320 -0.003 0.000 0.214 140 A C 1.878 179.019 177.584 -0.739 0.000 1.160 140 A CA 1.243 52.536 52.037 -1.239 0.000 0.725 140 A CB -0.447 17.485 19.000 -1.781 0.000 0.784 140 A HN 0.457 nan 8.150 nan 0.000 0.472 141 L N -0.258 120.649 121.223 -0.527 0.000 2.217 141 L HA 0.009 4.347 4.340 -0.003 0.000 0.211 141 L C 2.089 178.754 176.870 -0.342 0.000 1.107 141 L CA 1.301 55.924 54.840 -0.361 0.000 0.783 141 L CB -0.392 41.509 42.059 -0.263 0.000 0.919 141 L HN 0.462 nan 8.230 nan 0.000 0.442 142 I N -1.544 118.767 120.570 -0.432 0.000 2.163 142 I HA -0.278 3.891 4.170 -0.003 0.000 0.240 142 I C 2.186 178.086 176.117 -0.361 0.000 1.081 142 I CA 1.494 62.587 61.300 -0.344 0.000 1.353 142 I CB -0.857 36.881 38.000 -0.436 0.000 1.054 142 I HN 0.157 nan 8.210 nan 0.000 0.407 143 T N 0.924 115.139 114.554 -0.564 0.000 2.699 143 T HA -0.282 4.066 4.350 -0.003 0.000 0.268 143 T C 1.910 175.974 174.700 -1.060 0.000 1.036 143 T CA 1.882 63.509 62.100 -0.789 0.000 1.147 143 T CB -0.280 68.084 68.868 -0.840 0.000 0.862 143 T HN 0.320 nan 8.240 nan 0.000 0.446 144 K N 0.052 119.987 120.400 -0.775 0.000 2.009 144 K HA -0.261 4.057 4.320 -0.003 0.000 0.210 144 K C 2.289 178.744 176.600 -0.243 0.000 1.049 144 K CA 2.038 57.997 56.287 -0.545 0.000 0.929 144 K CB -0.302 32.041 32.500 -0.262 0.000 0.714 144 K HN 0.416 nan 8.250 nan 0.000 0.440 145 H N 0.694 119.621 119.070 -0.239 0.000 2.387 145 H HA -0.042 4.512 4.556 -0.003 0.000 0.299 145 H C 1.681 176.968 175.328 -0.068 0.000 1.090 145 H CA 2.050 58.034 56.048 -0.107 0.000 1.332 145 H CB 0.175 29.873 29.762 -0.107 0.000 1.386 145 H HN 0.199 nan 8.280 nan 0.000 0.516 146 K N -0.612 119.676 120.400 -0.187 0.000 2.032 146 K HA -0.175 4.143 4.320 -0.003 0.000 0.209 146 K C 1.884 178.514 176.600 0.051 0.000 1.048 146 K CA 1.501 57.712 56.287 -0.126 0.000 0.927 146 K CB -0.221 32.226 32.500 -0.089 0.000 0.712 146 K HN 0.393 nan 8.250 nan 0.000 0.441 147 W N 1.519 122.710 121.300 -0.180 0.000 2.519 147 W HA -0.021 4.637 4.660 -0.003 0.000 0.266 147 W C 1.599 178.143 176.519 0.042 0.000 1.253 147 W CA 0.401 57.672 57.345 -0.124 0.000 1.274 147 W CB -0.556 28.696 29.460 -0.347 0.000 1.114 147 W HN 0.237 nan 8.180 nan 0.000 0.596 148 E N -0.267 120.076 120.200 0.239 0.000 2.152 148 E HA -0.166 4.183 4.350 -0.003 0.000 0.192 148 E C 2.141 178.793 176.600 0.086 0.000 0.983 148 E CA 0.887 57.410 56.400 0.204 0.000 0.818 148 E CB -0.087 29.712 29.700 0.166 0.000 0.758 148 E HN 0.084 nan 8.360 nan 0.000 0.467 149 Q N -0.416 119.373 119.800 -0.019 0.000 2.230 149 Q HA 0.010 4.348 4.340 -0.003 0.000 0.202 149 Q C 1.410 177.410 176.000 0.000 0.000 0.963 149 Q CA 1.022 56.786 55.803 -0.064 0.000 0.866 149 Q CB 0.280 28.896 28.738 -0.203 0.000 0.931 149 Q HN 0.192 nan 8.270 nan 0.000 0.452 150 A N -0.364 122.484 122.820 0.047 0.000 2.465 150 A HA 0.436 4.754 4.320 -0.003 0.000 0.255 150 A C 1.166 178.780 177.584 0.050 0.000 1.274 150 A CA 0.380 52.442 52.037 0.041 0.000 0.920 150 A CB -0.109 18.918 19.000 0.045 0.000 1.033 150 A HN 0.277 nan 8.150 nan 0.000 0.516 151 G N 0.576 109.426 108.800 0.083 0.000 2.390 151 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.299 151 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.299 151 G C 0.661 175.614 174.900 0.088 0.000 1.002 151 G CA 0.978 46.131 45.100 0.088 0.000 0.979 151 G HN 0.583 nan 8.290 nan 0.000 0.513 152 E N -0.032 120.245 120.200 0.128 0.000 2.152 152 E HA 0.189 4.538 4.350 -0.003 0.000 0.192 152 E C 2.637 179.350 176.600 0.188 0.000 0.983 152 E CA 1.965 58.397 56.400 0.053 0.000 0.818 152 E CB -0.502 29.093 29.700 -0.174 0.000 0.758 152 E HN 0.793 nan 8.360 nan 0.000 0.467 153 A N 1.515 124.538 122.820 0.339 0.000 1.873 153 A HA -0.177 4.142 4.320 -0.003 0.000 0.215 153 A C 1.967 179.565 177.584 0.023 0.000 1.186 153 A CA 1.709 53.838 52.037 0.154 0.000 0.616 153 A CB -0.695 18.295 19.000 -0.016 0.000 0.823 153 A HN 0.444 nan 8.150 nan 0.000 0.442 154 E N -0.028 120.196 120.200 0.041 0.000 2.268 154 E HA -0.200 4.148 4.350 -0.003 0.000 0.195 154 E C 2.023 178.638 176.600 0.026 0.000 0.995 154 E CA 0.973 57.384 56.400 0.018 0.000 0.836 154 E CB -0.426 29.285 29.700 0.019 0.000 0.763 154 E HN 0.671 nan 8.360 nan 0.000 0.491 155 R N 1.171 121.692 120.500 0.036 0.000 2.075 155 R HA 0.028 4.367 4.340 -0.003 0.000 0.226 155 R C 2.514 178.844 176.300 0.049 0.000 1.114 155 R CA 0.495 56.612 56.100 0.028 0.000 0.972 155 R CB -0.282 30.020 30.300 0.003 0.000 0.869 155 R HN 0.254 nan 8.270 nan 0.000 0.437 156 L N 0.912 122.170 121.223 0.058 0.000 2.083 156 L HA -0.165 4.174 4.340 -0.003 0.000 0.209 156 L C 2.861 179.796 176.870 0.109 0.000 1.083 156 L CA 1.333 56.230 54.840 0.095 0.000 0.752 156 L CB -0.268 41.857 42.059 0.110 0.000 0.899 156 L HN 0.250 nan 8.230 nan 0.000 0.433 157 R N -0.512 120.015 120.500 0.044 0.000 2.115 157 R HA -0.142 4.197 4.340 -0.003 0.000 0.230 157 R C 2.184 178.500 176.300 0.026 0.000 1.111 157 R CA 1.103 57.214 56.100 0.019 0.000 0.976 157 R CB -0.123 30.169 30.300 -0.014 0.000 0.870 157 R HN 0.426 nan 8.270 nan 0.000 0.445 158 A N 0.368 123.213 122.820 0.040 0.000 1.858 158 A HA -0.243 4.076 4.320 -0.003 0.000 0.216 158 A C 1.975 179.593 177.584 0.056 0.000 1.190 158 A CA 1.438 53.497 52.037 0.037 0.000 0.617 158 A CB -1.017 18.006 19.000 0.039 0.000 0.827 158 A HN 0.578 nan 8.150 nan 0.000 0.443 159 Y N 0.652 120.945 120.300 -0.011 0.000 2.053 159 Y HA -0.254 4.295 4.550 -0.003 0.000 0.277 159 Y C 2.039 177.940 175.900 0.002 0.000 1.159 159 Y CA 2.183 60.279 58.100 -0.006 0.000 1.125 159 Y CB -0.461 37.986 38.460 -0.022 0.000 0.969 159 Y HN 0.231 nan 8.280 nan 0.000 0.492 160 L N 0.231 121.480 121.223 0.045 0.000 1.955 160 L HA -0.262 4.077 4.340 -0.003 0.000 0.213 160 L C 2.482 179.278 176.870 -0.124 0.000 1.072 160 L CA 2.042 56.835 54.840 -0.079 0.000 0.755 160 L CB -0.817 41.250 42.059 0.013 0.000 0.888 160 L HN 0.274 nan 8.230 nan 0.000 0.432 161 E N -0.289 119.871 120.200 -0.067 0.000 2.219 161 E HA -0.177 4.172 4.350 -0.003 0.000 0.198 161 E C 1.715 178.269 176.600 -0.078 0.000 0.998 161 E CA 1.035 57.398 56.400 -0.061 0.000 0.818 161 E CB -0.080 29.598 29.700 -0.037 0.000 0.741 161 E HN 0.654 nan 8.360 nan 0.000 0.477 162 G N 0.113 108.851 108.800 -0.103 0.000 2.478 162 G HA2 -0.084 3.874 3.960 -0.003 0.000 0.211 162 G HA3 -0.084 3.874 3.960 -0.003 0.000 0.211 162 G C 1.429 176.254 174.900 -0.126 0.000 1.726 162 G CA 0.491 45.537 45.100 -0.091 0.000 0.725 162 G HN 0.112 nan 8.290 nan 0.000 0.654 163 T N 0.620 115.074 114.554 -0.166 0.000 2.665 163 T HA -0.265 4.084 4.350 -0.003 0.000 0.268 163 T C 2.324 176.930 174.700 -0.157 0.000 1.035 163 T CA 1.606 63.641 62.100 -0.108 0.000 1.151 163 T CB -0.856 67.930 68.868 -0.136 0.000 0.862 163 T HN 0.373 nan 8.240 nan 0.000 0.438 164 c N 2.158 120.436 118.600 -0.537 0.000 2.453 164 c HA -0.021 4.547 4.570 -0.003 0.000 0.277 164 c C 2.973 177.021 174.090 -0.070 0.000 1.262 164 c CA 0.874 56.984 56.329 -0.366 0.000 1.718 164 c CB -1.375 40.814 42.510 -0.534 0.000 2.031 164 c HN 0.540 nan 8.230 nan 0.000 0.480 165 V N -0.215 119.639 119.914 -0.099 0.000 2.515 165 V HA -0.099 4.019 4.120 -0.003 0.000 0.250 165 V C 2.122 178.189 176.094 -0.045 0.000 1.058 165 V CA 2.440 64.715 62.300 -0.043 0.000 1.064 165 V CB -1.131 30.660 31.823 -0.053 0.000 0.675 165 V HN 0.633 nan 8.190 nan 0.000 0.461 166 E N -0.606 119.549 120.200 -0.074 0.000 2.208 166 E HA -0.101 4.247 4.350 -0.003 0.000 0.193 166 E C 1.749 178.201 176.600 -0.248 0.000 0.988 166 E CA 1.528 57.835 56.400 -0.155 0.000 0.828 166 E CB -0.198 29.395 29.700 -0.178 0.000 0.763 166 E HN 0.801 nan 8.360 nan 0.000 0.478 167 W N 0.160 121.348 121.300 -0.187 0.000 2.863 167 W HA 0.072 4.731 4.660 -0.003 0.000 0.258 167 W C 1.829 178.059 176.519 -0.482 0.000 1.298 167 W CA -0.195 56.917 57.345 -0.388 0.000 1.451 167 W CB 0.059 29.348 29.460 -0.286 0.000 1.107 167 W HN 0.106 nan 8.180 nan 0.000 0.641 168 L N 1.104 122.377 121.223 0.084 0.000 2.005 168 L HA -0.092 4.246 4.340 -0.003 0.000 0.207 168 L C 2.388 179.275 176.870 0.028 0.000 1.072 168 L CA 1.887 56.833 54.840 0.177 0.000 0.744 168 L CB -1.006 41.149 42.059 0.159 0.000 0.895 168 L HN -0.127 nan 8.230 nan 0.000 0.433 169 R N -0.366 120.107 120.500 -0.045 0.000 2.136 169 R HA -0.297 4.041 4.340 -0.003 0.000 0.242 169 R C 2.360 178.569 176.300 -0.152 0.000 1.131 169 R CA 2.179 58.221 56.100 -0.097 0.000 0.937 169 R CB -0.797 29.433 30.300 -0.117 0.000 0.863 169 R HN 0.348 nan 8.270 nan 0.000 0.435 170 R N 0.399 120.737 120.500 -0.269 0.000 2.136 170 R HA -0.234 4.105 4.340 -0.003 0.000 0.242 170 R C 2.257 178.486 176.300 -0.119 0.000 1.131 170 R CA 2.136 58.049 56.100 -0.311 0.000 0.937 170 R CB -0.804 29.139 30.300 -0.595 0.000 0.863 170 R HN 0.256 nan 8.270 nan 0.000 0.435 171 Y N 0.446 120.814 120.300 0.112 0.000 2.207 171 Y HA -0.133 4.416 4.550 -0.003 0.000 0.287 171 Y C 2.186 177.967 175.900 -0.199 0.000 1.156 171 Y CA 1.154 59.319 58.100 0.109 0.000 1.182 171 Y CB -0.617 37.933 38.460 0.149 0.000 0.979 171 Y HN 0.082 nan 8.280 nan 0.000 0.521 172 L N -0.319 120.859 121.223 -0.075 0.000 2.191 172 L HA -0.212 4.127 4.340 -0.003 0.000 0.212 172 L C 2.528 179.266 176.870 -0.220 0.000 1.103 172 L CA 1.431 56.122 54.840 -0.248 0.000 0.769 172 L CB -0.288 41.622 42.059 -0.249 0.000 0.908 172 L HN 0.190 nan 8.230 nan 0.000 0.438 173 K N -0.159 120.162 120.400 -0.132 0.000 2.108 173 K HA -0.058 4.261 4.320 -0.003 0.000 0.204 173 K C 1.833 178.391 176.600 -0.070 0.000 1.036 173 K CA 0.680 56.907 56.287 -0.100 0.000 0.965 173 K CB 0.120 32.571 32.500 -0.082 0.000 0.804 173 K HN 0.121 nan 8.250 nan 0.000 0.454 174 N N 0.229 118.929 118.700 -0.001 0.000 2.133 174 N HA -0.158 4.581 4.740 -0.003 0.000 0.193 174 N C 1.176 176.713 175.510 0.046 0.000 1.012 174 N CA 1.726 54.836 53.050 0.100 0.000 0.871 174 N CB -0.232 38.436 38.487 0.302 0.000 1.011 174 N HN 0.374 nan 8.380 nan 0.000 0.435 175 G N -0.682 107.991 108.800 -0.211 0.000 3.993 175 G HA2 -0.016 3.942 3.960 -0.003 0.000 0.294 175 G HA3 -0.016 3.942 3.960 -0.003 0.000 0.294 175 G C 0.841 175.420 174.900 -0.535 0.000 1.043 175 G CA -0.299 44.444 45.100 -0.595 0.000 0.839 175 G HN 0.279 nan 8.290 nan 0.000 0.516 176 N N 1.595 120.115 118.700 -0.299 0.000 2.096 176 N HA -0.252 4.487 4.740 -0.003 0.000 0.195 176 N C 2.196 177.598 175.510 -0.179 0.000 1.017 176 N CA 1.757 54.676 53.050 -0.219 0.000 0.870 176 N CB -0.092 38.318 38.487 -0.129 0.000 1.024 176 N HN 0.235 nan 8.380 nan 0.000 0.434 177 A N -0.524 122.207 122.820 -0.149 0.000 2.067 177 A HA -0.033 4.286 4.320 -0.003 0.000 0.219 177 A C 2.144 179.655 177.584 -0.122 0.000 1.158 177 A CA 1.735 53.714 52.037 -0.097 0.000 0.661 177 A CB -0.402 18.566 19.000 -0.053 0.000 0.801 177 A HN 0.527 nan 8.150 nan 0.000 0.452 178 T N -0.776 113.650 114.554 -0.214 0.000 3.045 178 T HA 0.180 4.529 4.350 -0.003 0.000 0.239 178 T C 1.655 176.185 174.700 -0.284 0.000 1.008 178 T CA 0.745 62.709 62.100 -0.226 0.000 1.143 178 T CB -0.181 68.560 68.868 -0.211 0.000 0.894 178 T HN 0.284 nan 8.240 nan 0.000 0.451 179 L N 0.427 121.448 121.223 -0.337 0.000 2.341 179 L HA 0.280 4.618 4.340 -0.003 0.000 0.214 179 L C 1.712 178.579 176.870 -0.005 0.000 1.115 179 L CA 0.760 55.482 54.840 -0.196 0.000 0.820 179 L CB -0.158 41.678 42.059 -0.372 0.000 0.944 179 L HN 0.159 nan 8.230 nan 0.000 0.452 180 L N -0.312 120.873 121.223 -0.064 0.000 2.667 180 L HA 0.132 4.471 4.340 -0.003 0.000 0.232 180 L C 1.470 178.396 176.870 0.094 0.000 1.138 180 L CA -0.173 54.693 54.840 0.042 0.000 0.921 180 L CB -0.076 41.967 42.059 -0.026 0.000 1.180 180 L HN 0.251 nan 8.230 nan 0.000 0.487 181 R N -0.748 119.792 120.500 0.067 0.000 2.668 181 R HA 0.364 4.703 4.340 -0.003 0.000 0.268 181 R C -0.762 175.674 176.300 0.226 0.000 1.232 181 R CA -0.203 55.949 56.100 0.087 0.000 1.166 181 R CB 0.186 30.485 30.300 -0.000 0.000 1.179 181 R HN -0.146 nan 8.270 nan 0.000 0.606 182 T N 0.886 115.574 114.554 0.222 0.000 3.566 182 T HA 0.141 4.490 4.350 -0.003 0.000 0.330 182 T C -1.850 173.030 174.700 0.299 0.000 0.877 182 T CA -0.790 61.495 62.100 0.309 0.000 1.030 182 T CB 0.967 69.957 68.868 0.204 0.000 1.033 182 T HN 0.492 nan 8.240 nan 0.000 0.463 183 D N 2.689 123.321 120.400 0.387 0.000 2.316 183 D HA 0.352 4.991 4.640 -0.003 0.000 0.245 183 D C 0.326 176.836 176.300 0.350 0.000 1.171 183 D CA -0.119 54.069 54.000 0.314 0.000 0.856 183 D CB 1.146 42.119 40.800 0.289 0.000 1.090 183 D HN 0.398 nan 8.370 nan 0.000 0.476 184 S N 3.565 119.417 115.700 0.252 0.000 2.576 184 S HA 0.350 4.819 4.470 -0.003 0.000 0.276 184 S C -2.170 172.511 174.600 0.134 0.000 1.339 184 S CA -1.176 57.146 58.200 0.203 0.000 1.039 184 S CB 0.749 64.042 63.200 0.155 0.000 0.902 184 S HN 0.342 nan 8.310 nan 0.000 0.516 185 P HA 0.342 nan 4.420 nan 0.000 0.278 185 P C -1.103 176.252 177.300 0.091 0.000 1.238 185 P CA -0.602 62.548 63.100 0.084 0.000 0.794 185 P CB 0.529 32.137 31.700 -0.154 0.000 0.955 186 K N 1.244 121.731 120.400 0.145 0.000 2.244 186 K HA 0.737 5.055 4.320 -0.003 0.000 0.260 186 K C -0.403 176.300 176.600 0.173 0.000 0.951 186 K CA -0.625 55.740 56.287 0.129 0.000 0.826 186 K CB 1.906 34.480 32.500 0.123 0.000 1.108 186 K HN 0.500 nan 8.250 nan 0.000 0.433 187 A N 2.519 125.429 122.820 0.149 0.000 2.430 187 A HA 0.757 5.075 4.320 -0.003 0.000 0.300 187 A C -1.164 176.570 177.584 0.251 0.000 1.124 187 A CA -0.583 51.556 52.037 0.169 0.000 0.766 187 A CB 1.010 20.037 19.000 0.046 0.000 1.328 187 A HN 0.944 nan 8.150 nan 0.000 0.424 188 H N -1.998 117.170 119.070 0.163 0.000 2.905 188 H HA 0.751 5.306 4.556 -0.002 0.000 0.280 188 H C -2.117 173.379 175.328 0.281 0.000 1.445 188 H CA -0.861 55.291 56.048 0.174 0.000 1.165 188 H CB 0.770 30.613 29.762 0.136 0.000 1.857 188 H HN 0.666 nan 8.280 nan 0.000 0.567 189 V N 1.156 121.306 119.914 0.394 0.000 2.841 189 V HA 0.483 4.601 4.120 -0.003 0.000 0.310 189 V C -0.104 176.311 176.094 0.534 0.000 1.090 189 V CA -0.358 62.206 62.300 0.439 0.000 0.930 189 V CB 1.861 33.994 31.823 0.517 0.000 1.014 189 V HN 1.093 nan 8.190 nan 0.000 0.425 190 T N -0.241 114.580 114.554 0.445 0.000 2.912 190 T HA 0.602 4.950 4.350 -0.003 0.000 0.288 190 T C -0.835 173.934 174.700 0.115 0.000 1.030 190 T CA -0.646 61.653 62.100 0.331 0.000 1.020 190 T CB 1.989 71.071 68.868 0.357 0.000 1.056 190 T HN 0.728 nan 8.240 nan 0.000 0.480 191 H N 0.890 119.854 119.070 -0.175 0.000 2.538 191 H HA 0.395 4.950 4.556 -0.003 0.000 0.353 191 H C -1.110 173.907 175.328 -0.518 0.000 1.109 191 H CA -0.502 55.324 56.048 -0.371 0.000 1.192 191 H CB 1.228 30.797 29.762 -0.323 0.000 1.555 191 H HN 0.688 nan 8.280 nan 0.000 0.518 192 H N 2.239 121.094 119.070 -0.358 0.000 2.856 192 H HA 0.151 4.706 4.556 -0.003 0.000 0.355 192 H C -0.234 174.933 175.328 -0.270 0.000 1.079 192 H CA -0.607 55.316 56.048 -0.207 0.000 1.240 192 H CB 2.014 31.677 29.762 -0.166 0.000 1.701 192 H HN 0.579 nan 8.280 nan 0.000 0.527 193 S N 2.099 117.800 115.700 0.003 0.000 2.596 193 S HA 0.387 4.855 4.470 -0.003 0.000 0.260 193 S C 0.444 175.010 174.600 -0.056 0.000 1.336 193 S CA -0.272 57.909 58.200 -0.032 0.000 0.993 193 S CB 1.031 64.244 63.200 0.022 0.000 0.923 193 S HN 0.541 nan 8.310 nan 0.000 0.567 194 R N 0.448 120.910 120.500 -0.064 0.000 2.633 194 R HA 0.309 4.648 4.340 -0.003 0.000 0.255 194 R C -3.216 173.053 176.300 -0.052 0.000 1.106 194 R CA -1.379 54.680 56.100 -0.069 0.000 0.959 194 R CB 1.166 31.402 30.300 -0.107 0.000 1.259 194 R HN 0.383 nan 8.270 nan 0.000 0.453 195 P HA 0.049 nan 4.420 nan 0.000 0.269 195 P C -0.713 176.567 177.300 -0.033 0.000 1.215 195 P CA 0.280 63.362 63.100 -0.030 0.000 0.780 195 P CB 0.584 32.269 31.700 -0.025 0.000 0.898 196 E N 0.631 120.817 120.200 -0.024 0.000 3.687 196 E HA -0.238 4.110 4.350 -0.003 0.000 0.319 196 E C -0.903 175.683 176.600 -0.024 0.000 0.821 196 E CA 0.641 57.027 56.400 -0.023 0.000 1.195 196 E CB -1.917 27.767 29.700 -0.026 0.000 1.605 196 E HN 0.680 nan 8.360 nan 0.000 0.419 197 D N -0.625 119.760 120.400 -0.025 0.000 2.699 197 D HA -0.180 4.459 4.640 -0.003 0.000 0.239 197 D C -0.401 175.874 176.300 -0.043 0.000 1.136 197 D CA 1.750 55.736 54.000 -0.023 0.000 0.668 197 D CB -0.428 40.367 40.800 -0.009 0.000 1.060 197 D HN 0.197 nan 8.370 nan 0.000 0.429 198 K N -0.673 119.686 120.400 -0.068 0.000 2.313 198 K HA 0.888 5.206 4.320 -0.003 0.000 0.235 198 K C -0.860 175.643 176.600 -0.161 0.000 1.035 198 K CA -0.955 55.266 56.287 -0.110 0.000 0.868 198 K CB 2.103 34.540 32.500 -0.104 0.000 1.232 198 K HN -0.047 nan 8.250 nan 0.000 0.459 199 V N 0.421 120.188 119.914 -0.244 0.000 2.891 199 V HA 0.358 4.477 4.120 -0.003 0.000 0.304 199 V C -1.179 174.656 176.094 -0.432 0.000 1.171 199 V CA -0.982 61.094 62.300 -0.374 0.000 0.943 199 V CB 2.271 33.799 31.823 -0.491 0.000 1.037 199 V HN 0.785 nan 8.190 nan 0.000 0.427 200 T N 5.919 120.223 114.554 -0.416 0.000 2.749 200 T HA 0.617 4.965 4.350 -0.003 0.000 0.287 200 T C -0.386 174.063 174.700 -0.418 0.000 0.970 200 T CA -0.259 61.622 62.100 -0.366 0.000 0.980 200 T CB 0.547 69.277 68.868 -0.229 0.000 0.924 200 T HN 0.380 nan 8.240 nan 0.000 0.456 201 L N 3.995 124.918 121.223 -0.499 0.000 2.295 201 L HA 0.515 4.853 4.340 -0.003 0.000 0.281 201 L C 0.381 177.093 176.870 -0.263 0.000 1.018 201 L CA -0.692 53.861 54.840 -0.479 0.000 0.841 201 L CB 1.328 42.854 42.059 -0.888 0.000 1.218 201 L HN 0.419 nan 8.230 nan 0.000 0.424 202 R N 2.453 122.966 120.500 0.022 0.000 2.294 202 R HA 0.351 4.689 4.340 -0.003 0.000 0.319 202 R C -0.879 175.626 176.300 0.343 0.000 0.984 202 R CA -0.369 55.792 56.100 0.101 0.000 0.861 202 R CB 1.515 31.688 30.300 -0.212 0.000 1.104 202 R HN 0.646 nan 8.270 nan 0.000 0.451 203 c N 7.061 125.925 118.600 0.440 0.000 2.246 203 c HA 0.455 5.023 4.570 -0.003 0.000 0.329 203 c C -0.771 173.317 174.090 -0.004 0.000 1.221 203 c CA -0.750 55.674 56.329 0.158 0.000 1.697 203 c CB -0.896 41.488 42.510 -0.210 0.000 2.312 203 c HN 0.841 nan 8.230 nan 0.000 0.509 204 W N 4.250 125.458 121.300 -0.153 0.000 2.449 204 W HA 0.607 5.266 4.660 -0.002 0.000 0.331 204 W C 0.107 176.599 176.519 -0.045 0.000 1.119 204 W CA -0.295 56.988 57.345 -0.105 0.000 1.240 204 W CB 1.263 30.475 29.460 -0.413 0.000 1.251 204 W HN 0.874 nan 8.180 nan 0.000 0.576 205 A N 3.911 126.942 122.820 0.352 0.000 2.359 205 A HA 0.878 5.197 4.320 -0.003 0.000 0.303 205 A C -1.407 176.475 177.584 0.497 0.000 1.066 205 A CA -0.615 51.606 52.037 0.307 0.000 0.730 205 A CB 0.777 19.856 19.000 0.132 0.000 1.211 205 A HN 0.658 nan 8.150 nan 0.000 0.439 206 L N 0.884 122.373 121.223 0.444 0.000 2.303 206 L HA 0.776 5.114 4.340 -0.003 0.000 0.256 206 L C 1.100 178.160 176.870 0.317 0.000 1.034 206 L CA -0.646 54.415 54.840 0.369 0.000 0.832 206 L CB 1.693 43.918 42.059 0.276 0.000 1.403 206 L HN 1.258 nan 8.230 nan 0.000 0.419 207 G N 1.632 110.514 108.800 0.136 0.000 2.386 207 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.295 207 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.295 207 G C -0.624 174.384 174.900 0.181 0.000 0.979 207 G CA 0.787 45.943 45.100 0.092 0.000 1.193 207 G HN 0.568 nan 8.290 nan 0.000 0.508 208 F N -1.368 118.659 119.950 0.128 0.000 2.588 208 F HA 0.880 5.406 4.527 -0.002 0.000 0.314 208 F C -0.725 175.275 175.800 0.334 0.000 1.069 208 F CA -3.050 55.011 58.000 0.102 0.000 0.931 208 F CB 1.546 40.421 39.000 -0.209 0.000 1.260 208 F HN 0.228 nan 8.300 nan 0.000 0.465 209 Y N 2.109 122.723 120.300 0.523 0.000 2.480 209 Y HA 0.610 5.159 4.550 -0.002 0.000 0.329 209 Y C -3.134 173.110 175.900 0.572 0.000 1.127 209 Y CA -2.490 55.941 58.100 0.553 0.000 1.037 209 Y CB 2.557 41.240 38.460 0.371 0.000 1.320 209 Y HN 0.463 nan 8.280 nan 0.000 0.446 210 P HA 0.269 nan 4.420 nan 0.000 0.277 210 P C -0.106 177.190 177.300 -0.007 0.000 1.276 210 P CA 0.582 63.362 63.100 -0.533 0.000 0.788 210 P CB 0.778 32.214 31.700 -0.440 0.000 1.114 211 A N -0.408 122.079 122.820 -0.554 0.000 2.019 211 A HA -0.135 4.184 4.320 -0.003 0.000 0.219 211 A C 0.934 178.461 177.584 -0.095 0.000 1.164 211 A CA 1.315 52.845 52.037 -0.846 0.000 0.644 211 A CB -1.397 16.573 19.000 -1.717 0.000 0.805 211 A HN 0.596 nan 8.150 nan 0.000 0.449 212 D N -0.787 119.578 120.400 -0.058 0.000 2.425 212 D HA 0.452 5.091 4.640 -0.003 0.000 0.247 212 D C -0.478 175.899 176.300 0.128 0.000 1.147 212 D CA 0.441 54.442 54.000 0.002 0.000 0.879 212 D CB 0.255 41.017 40.800 -0.062 0.000 1.179 212 D HN 0.272 nan 8.370 nan 0.000 0.456 213 I N 1.629 122.228 120.570 0.047 0.000 3.021 213 I HA 0.331 4.500 4.170 -0.003 0.000 0.305 213 I C -1.375 174.746 176.117 0.007 0.000 1.434 213 I CA -0.301 60.987 61.300 -0.021 0.000 0.969 213 I CB 2.254 40.056 38.000 -0.329 0.000 1.328 213 I HN 0.314 nan 8.210 nan 0.000 0.486 214 T N 5.639 120.231 114.554 0.062 0.000 2.921 214 T HA 0.599 4.948 4.350 -0.003 0.000 0.297 214 T C -1.144 173.654 174.700 0.163 0.000 1.013 214 T CA -0.457 61.719 62.100 0.127 0.000 0.990 214 T CB 1.400 70.358 68.868 0.150 0.000 1.023 214 T HN 0.292 nan 8.240 nan 0.000 0.447 215 L N 3.446 124.719 121.223 0.084 0.000 2.341 215 L HA 0.790 5.129 4.340 -0.003 0.000 0.278 215 L C 0.344 177.255 176.870 0.068 0.000 1.005 215 L CA -0.904 53.946 54.840 0.016 0.000 0.818 215 L CB 1.903 43.937 42.059 -0.040 0.000 1.259 215 L HN 0.768 nan 8.230 nan 0.000 0.418 216 T N -2.301 112.292 114.554 0.065 0.000 2.900 216 T HA 0.533 4.882 4.350 -0.003 0.000 0.295 216 T C -1.275 173.448 174.700 0.039 0.000 1.044 216 T CA -0.681 61.495 62.100 0.127 0.000 0.995 216 T CB 1.364 70.366 68.868 0.223 0.000 1.072 216 T HN 0.387 nan 8.240 nan 0.000 0.473 217 W N 1.368 122.776 121.300 0.179 0.000 2.390 217 W HA 0.612 5.270 4.660 -0.003 0.000 0.312 217 W C 0.605 177.260 176.519 0.227 0.000 1.123 217 W CA -0.377 57.086 57.345 0.197 0.000 1.202 217 W CB 1.557 31.120 29.460 0.172 0.000 1.251 217 W HN 0.735 nan 8.180 nan 0.000 0.511 218 Q N 1.458 121.555 119.800 0.495 0.000 2.418 218 Q HA 0.767 5.105 4.340 -0.003 0.000 0.276 218 Q C -1.683 174.457 176.000 0.233 0.000 1.081 218 Q CA -1.310 54.693 55.803 0.333 0.000 0.864 218 Q CB 2.295 31.230 28.738 0.327 0.000 1.384 218 Q HN 0.369 nan 8.270 nan 0.000 0.467 219 L N 1.483 122.749 121.223 0.073 0.000 2.752 219 L HA 0.306 4.645 4.340 -0.003 0.000 0.257 219 L C -1.426 175.408 176.870 -0.059 0.000 0.968 219 L CA 0.343 55.116 54.840 -0.111 0.000 0.953 219 L CB 0.454 42.275 42.059 -0.397 0.000 1.286 219 L HN 0.881 nan 8.230 nan 0.000 0.443 220 N N 3.662 122.356 118.700 -0.010 0.000 2.725 220 N HA -0.184 4.554 4.740 -0.003 0.000 0.249 220 N C 0.763 176.274 175.510 0.001 0.000 1.103 220 N CA 0.784 53.829 53.050 -0.009 0.000 0.707 220 N CB -0.948 37.503 38.487 -0.060 0.000 1.043 220 N HN 1.364 nan 8.380 nan 0.000 0.553 221 G N -0.007 108.807 108.800 0.023 0.000 2.167 221 G HA2 -0.218 3.741 3.960 -0.003 0.000 0.194 221 G HA3 -0.218 3.741 3.960 -0.003 0.000 0.194 221 G C -0.630 174.275 174.900 0.009 0.000 1.027 221 G CA 0.188 45.298 45.100 0.015 0.000 0.717 221 G HN 0.668 nan 8.290 nan 0.000 0.501 222 E N -0.033 120.180 120.200 0.022 0.000 2.397 222 E HA 0.350 4.698 4.350 -0.003 0.000 0.293 222 E C -0.557 176.080 176.600 0.061 0.000 0.930 222 E CA -0.994 55.422 56.400 0.027 0.000 0.793 222 E CB 1.231 30.939 29.700 0.015 0.000 1.259 222 E HN 0.390 nan 8.360 nan 0.000 0.406 223 E N 1.890 122.131 120.200 0.068 0.000 2.408 223 E HA 0.185 4.534 4.350 -0.003 0.000 0.259 223 E C -0.118 176.552 176.600 0.117 0.000 1.110 223 E CA -0.331 56.137 56.400 0.114 0.000 0.929 223 E CB 0.835 30.590 29.700 0.092 0.000 0.971 223 E HN 0.322 nan 8.360 nan 0.000 0.438 224 L N 2.535 123.856 121.223 0.165 0.000 3.096 224 L HA 0.162 4.500 4.340 -0.003 0.000 0.272 224 L C 0.811 177.756 176.870 0.126 0.000 1.311 224 L CA 0.055 54.981 54.840 0.143 0.000 0.943 224 L CB 0.053 42.221 42.059 0.182 0.000 1.348 224 L HN 0.527 nan 8.230 nan 0.000 0.562 225 I N -0.039 120.591 120.570 0.100 0.000 2.381 225 I HA -0.327 3.841 4.170 -0.003 0.000 0.255 225 I C 2.172 178.324 176.117 0.058 0.000 1.140 225 I CA 1.663 63.010 61.300 0.078 0.000 1.404 225 I CB -0.219 37.810 38.000 0.048 0.000 1.075 225 I HN 0.520 nan 8.210 nan 0.000 0.433 226 Q N -0.079 119.752 119.800 0.051 0.000 2.061 226 Q HA -0.074 4.264 4.340 -0.003 0.000 0.195 226 Q C 1.100 177.120 176.000 0.033 0.000 0.967 226 Q CA 1.439 57.263 55.803 0.034 0.000 0.829 226 Q CB -0.188 28.568 28.738 0.030 0.000 0.900 226 Q HN 0.500 nan 8.270 nan 0.000 0.450 227 D N -0.474 119.952 120.400 0.042 0.000 2.434 227 D HA 0.115 4.754 4.640 -0.003 0.000 0.232 227 D C -0.034 176.282 176.300 0.027 0.000 1.166 227 D CA 0.158 54.175 54.000 0.028 0.000 0.830 227 D CB 0.171 40.989 40.800 0.030 0.000 0.960 227 D HN 0.164 nan 8.370 nan 0.000 0.497 228 M N 0.404 120.036 119.600 0.054 0.000 2.531 228 M HA 0.350 4.829 4.480 -0.003 0.000 0.262 228 M C -0.457 175.879 176.300 0.061 0.000 1.168 228 M CA -0.541 54.808 55.300 0.081 0.000 0.926 228 M CB 1.736 34.416 32.600 0.134 0.000 1.445 228 M HN -0.164 nan 8.290 nan 0.000 0.531 229 E N 1.874 122.129 120.200 0.092 0.000 2.539 229 E HA 0.355 4.703 4.350 -0.003 0.000 0.332 229 E C -2.066 174.551 176.600 0.029 0.000 0.910 229 E CA -0.279 56.159 56.400 0.064 0.000 0.785 229 E CB 1.141 30.901 29.700 0.099 0.000 1.406 229 E HN 0.602 nan 8.360 nan 0.000 0.391 230 L N 1.338 122.478 121.223 -0.138 0.000 2.304 230 L HA 0.889 5.227 4.340 -0.003 0.000 0.268 230 L C -0.395 176.110 176.870 -0.609 0.000 1.010 230 L CA -1.108 53.515 54.840 -0.361 0.000 0.813 230 L CB 1.403 43.352 42.059 -0.185 0.000 1.315 230 L HN 0.187 nan 8.230 nan 0.000 0.445 231 V N -2.289 117.124 119.914 -0.836 0.000 2.555 231 V HA 0.506 4.624 4.120 -0.003 0.000 0.302 231 V C -0.129 175.745 176.094 -0.367 0.000 1.038 231 V CA -0.679 61.225 62.300 -0.660 0.000 0.887 231 V CB 1.298 32.580 31.823 -0.901 0.000 0.991 231 V HN 0.890 nan 8.190 nan 0.000 0.434 232 E N 2.462 122.529 120.200 -0.222 0.000 2.653 232 E HA 0.036 4.385 4.350 -0.003 0.000 0.264 232 E C 0.333 176.882 176.600 -0.084 0.000 0.949 232 E CA 0.510 56.836 56.400 -0.124 0.000 0.953 232 E CB 0.267 29.916 29.700 -0.086 0.000 0.925 232 E HN 0.871 nan 8.360 nan 0.000 0.475 233 T N 4.095 118.635 114.554 -0.023 0.000 2.923 233 T HA -0.037 4.312 4.350 -0.003 0.000 0.309 233 T C 0.345 175.109 174.700 0.106 0.000 1.059 233 T CA 0.494 62.636 62.100 0.071 0.000 1.133 233 T CB 0.104 69.016 68.868 0.073 0.000 1.053 233 T HN 0.448 nan 8.240 nan 0.000 0.530 234 R N 1.523 122.139 120.500 0.192 0.000 2.771 234 R HA 0.569 4.908 4.340 -0.003 0.000 0.274 234 R C -3.471 172.977 176.300 0.246 0.000 0.987 234 R CA -2.654 53.565 56.100 0.198 0.000 0.908 234 R CB 0.937 31.299 30.300 0.104 0.000 1.213 234 R HN 0.254 nan 8.270 nan 0.000 0.468 235 P HA 0.095 nan 4.420 nan 0.000 0.271 235 P C -0.291 176.926 177.300 -0.139 0.000 1.216 235 P CA -0.090 62.905 63.100 -0.176 0.000 0.771 235 P CB 1.201 32.859 31.700 -0.071 0.000 0.864 236 A N 3.035 125.721 122.820 -0.223 0.000 2.423 236 A HA 0.484 4.802 4.320 -0.003 0.000 0.246 236 A C 1.477 179.007 177.584 -0.090 0.000 1.278 236 A CA 0.463 52.437 52.037 -0.105 0.000 0.903 236 A CB -1.099 17.845 19.000 -0.092 0.000 0.997 236 A HN 0.678 nan 8.150 nan 0.000 0.510 237 G N 0.584 109.317 108.800 -0.112 0.000 2.157 237 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.248 237 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.248 237 G C 0.019 174.875 174.900 -0.073 0.000 0.979 237 G CA 0.640 45.696 45.100 -0.074 0.000 0.650 237 G HN 0.986 nan 8.290 nan 0.000 0.529 238 D N -1.492 118.848 120.400 -0.099 0.000 2.785 238 D HA 0.438 5.076 4.640 -0.003 0.000 0.324 238 D C 1.316 177.563 176.300 -0.087 0.000 1.523 238 D CA 0.310 54.266 54.000 -0.075 0.000 0.789 238 D CB -0.363 40.404 40.800 -0.055 0.000 1.171 238 D HN 1.483 nan 8.370 nan 0.000 0.447 239 G N 0.515 109.240 108.800 -0.125 0.000 2.179 239 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.257 239 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.257 239 G C 0.357 175.168 174.900 -0.149 0.000 1.010 239 G CA 0.826 45.858 45.100 -0.114 0.000 0.736 239 G HN 1.026 nan 8.290 nan 0.000 0.513 240 T N -2.467 111.912 114.554 -0.293 0.000 2.916 240 T HA 0.820 5.168 4.350 -0.003 0.000 0.292 240 T C -0.184 174.112 174.700 -0.674 0.000 1.064 240 T CA -0.988 60.937 62.100 -0.291 0.000 1.011 240 T CB 2.273 71.078 68.868 -0.104 0.000 1.152 240 T HN 0.397 nan 8.240 nan 0.000 0.510 241 F N 0.584 120.274 119.950 -0.433 0.000 2.572 241 F HA 0.734 5.260 4.527 -0.002 0.000 0.342 241 F C 0.430 175.692 175.800 -0.896 0.000 1.064 241 F CA -0.776 56.855 58.000 -0.615 0.000 1.008 241 F CB 1.764 40.411 39.000 -0.588 0.000 1.303 241 F HN 0.894 nan 8.300 nan 0.000 0.492 242 Q N 0.577 120.251 119.800 -0.210 0.000 2.472 242 Q HA 0.559 4.897 4.340 -0.003 0.000 0.281 242 Q C -1.956 174.232 176.000 0.313 0.000 0.997 242 Q CA -1.234 54.652 55.803 0.139 0.000 0.828 242 Q CB 3.141 32.027 28.738 0.247 0.000 1.443 242 Q HN 0.677 nan 8.270 nan 0.000 0.390 243 K N 1.716 122.363 120.400 0.411 0.000 2.508 243 K HA 0.589 4.907 4.320 -0.003 0.000 0.260 243 K C -1.841 174.841 176.600 0.135 0.000 0.949 243 K CA -0.602 55.797 56.287 0.186 0.000 0.834 243 K CB 2.003 34.613 32.500 0.183 0.000 1.365 243 K HN 0.806 nan 8.250 nan 0.000 0.437 244 W N 1.502 122.691 121.300 -0.184 0.000 3.022 244 W HA 0.792 5.451 4.660 -0.002 0.000 0.335 244 W C -1.970 174.402 176.519 -0.245 0.000 1.133 244 W CA -1.050 56.046 57.345 -0.415 0.000 1.219 244 W CB 1.433 30.200 29.460 -1.156 0.000 1.409 244 W HN 0.673 nan 8.180 nan 0.000 0.507 245 A N 2.749 125.761 122.820 0.320 0.000 2.374 245 A HA 0.693 5.012 4.320 -0.003 0.000 0.305 245 A C -0.577 177.364 177.584 0.596 0.000 1.053 245 A CA -0.463 51.808 52.037 0.389 0.000 0.726 245 A CB 1.653 20.794 19.000 0.234 0.000 1.229 245 A HN 0.810 nan 8.150 nan 0.000 0.431 246 S N 0.676 116.678 115.700 0.503 0.000 2.689 246 S HA 0.878 5.347 4.470 -0.003 0.000 0.306 246 S C -0.768 173.813 174.600 -0.032 0.000 1.104 246 S CA -0.645 57.669 58.200 0.189 0.000 0.973 246 S CB 1.686 64.907 63.200 0.035 0.000 1.121 246 S HN 1.954 nan 8.310 nan 0.000 0.523 247 V N 0.844 120.533 119.914 -0.375 0.000 3.048 247 V HA 0.575 4.694 4.120 -0.003 0.000 0.303 247 V C -1.584 174.232 176.094 -0.464 0.000 1.214 247 V CA -0.697 61.350 62.300 -0.422 0.000 0.984 247 V CB 2.271 33.719 31.823 -0.624 0.000 1.054 247 V HN 0.964 nan 8.190 nan 0.000 0.430 248 V N 6.627 126.341 119.914 -0.334 0.000 2.333 248 V HA 0.538 4.656 4.120 -0.003 0.000 0.274 248 V C 0.134 175.990 176.094 -0.396 0.000 1.028 248 V CA -0.208 61.898 62.300 -0.324 0.000 0.851 248 V CB 1.108 32.813 31.823 -0.196 0.000 1.000 248 V HN 0.866 nan 8.190 nan 0.000 0.456 249 V N 3.951 123.545 119.914 -0.534 0.000 2.881 249 V HA 0.802 4.920 4.120 -0.003 0.000 0.316 249 V C -2.561 173.338 176.094 -0.324 0.000 1.070 249 V CA -2.662 59.282 62.300 -0.593 0.000 0.976 249 V CB 2.193 33.336 31.823 -1.134 0.000 1.038 249 V HN 0.638 nan 8.190 nan 0.000 0.446 250 P HA 0.241 nan 4.420 nan 0.000 0.281 250 P C -0.375 176.895 177.300 -0.051 0.000 1.252 250 P CA -0.381 62.674 63.100 -0.075 0.000 0.778 250 P CB 1.286 32.990 31.700 0.006 0.000 0.895 251 L N 3.682 124.876 121.223 -0.049 0.000 2.573 251 L HA 0.147 4.485 4.340 -0.003 0.000 0.290 251 L C 1.610 178.504 176.870 0.041 0.000 1.247 251 L CA 2.472 57.305 54.840 -0.011 0.000 0.876 251 L CB -1.058 41.001 42.059 0.000 0.000 1.123 251 L HN 0.879 nan 8.230 nan 0.000 0.505 252 G N 3.168 112.007 108.800 0.065 0.000 2.284 252 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.247 252 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.247 252 G C 0.871 175.841 174.900 0.118 0.000 1.012 252 G CA 0.552 45.705 45.100 0.089 0.000 0.618 252 G HN 0.612 nan 8.290 nan 0.000 0.521 253 K N 0.970 121.465 120.400 0.159 0.000 2.758 253 K HA 0.222 4.541 4.320 -0.003 0.000 0.208 253 K C 1.577 178.376 176.600 0.332 0.000 1.091 253 K CA 0.416 56.895 56.287 0.320 0.000 1.059 253 K CB 0.399 33.154 32.500 0.426 0.000 0.801 253 K HN 0.630 nan 8.250 nan 0.000 0.470 254 E N 0.632 120.914 120.200 0.137 0.000 2.385 254 E HA -0.189 4.160 4.350 -0.003 0.000 0.194 254 E C 1.221 177.945 176.600 0.207 0.000 1.013 254 E CA 0.507 56.959 56.400 0.087 0.000 0.866 254 E CB 0.076 29.700 29.700 -0.126 0.000 0.832 254 E HN 0.413 nan 8.360 nan 0.000 0.500 255 Q N 0.170 120.023 119.800 0.088 0.000 2.234 255 Q HA -0.166 4.172 4.340 -0.003 0.000 0.206 255 Q C 0.978 176.970 176.000 -0.012 0.000 0.980 255 Q CA 1.430 57.221 55.803 -0.020 0.000 0.869 255 Q CB -0.607 27.951 28.738 -0.299 0.000 0.912 255 Q HN 0.333 nan 8.270 nan 0.000 0.436 256 Y N -0.856 119.591 120.300 0.244 0.000 2.500 256 Y HA 0.163 4.712 4.550 -0.002 0.000 0.270 256 Y C 0.021 175.976 175.900 0.091 0.000 1.134 256 Y CA -0.553 57.625 58.100 0.130 0.000 1.293 256 Y CB 0.190 38.672 38.460 0.037 0.000 1.063 256 Y HN 0.022 nan 8.280 nan 0.000 0.534 257 Y N 0.651 121.112 120.300 0.268 0.000 2.308 257 Y HA 0.433 4.981 4.550 -0.002 0.000 0.329 257 Y C 0.679 176.825 175.900 0.410 0.000 1.111 257 Y CA -1.258 57.024 58.100 0.304 0.000 1.179 257 Y CB 0.927 39.495 38.460 0.180 0.000 1.201 257 Y HN -0.160 nan 8.280 nan 0.000 0.483 258 T N -0.615 114.243 114.554 0.506 0.000 2.893 258 T HA 0.504 4.853 4.350 -0.003 0.000 0.291 258 T C -0.877 173.776 174.700 -0.078 0.000 1.028 258 T CA -0.920 61.307 62.100 0.211 0.000 0.995 258 T CB 1.262 70.152 68.868 0.036 0.000 1.051 258 T HN 0.782 nan 8.240 nan 0.000 0.470 259 c N 3.396 121.639 118.600 -0.595 0.000 2.376 259 c HA 0.689 5.257 4.570 -0.003 0.000 0.335 259 c C -0.683 172.915 174.090 -0.821 0.000 1.229 259 c CA -0.310 55.430 56.329 -0.982 0.000 1.867 259 c CB -0.314 41.336 42.510 -1.432 0.000 2.319 259 c HN 1.009 nan 8.230 nan 0.000 0.515 260 H N 3.638 122.465 119.070 -0.405 0.000 2.589 260 H HA 0.540 5.095 4.556 -0.002 0.000 0.351 260 H C -1.047 173.974 175.328 -0.512 0.000 1.074 260 H CA -0.261 55.535 56.048 -0.420 0.000 1.203 260 H CB 1.953 31.503 29.762 -0.353 0.000 1.558 260 H HN 0.541 nan 8.280 nan 0.000 0.522 261 V N 4.555 124.188 119.914 -0.469 0.000 2.444 261 V HA 0.254 4.372 4.120 -0.003 0.000 0.294 261 V C -0.984 174.852 176.094 -0.429 0.000 1.022 261 V CA -0.795 61.285 62.300 -0.366 0.000 0.850 261 V CB 1.074 32.758 31.823 -0.232 0.000 0.992 261 V HN 0.570 nan 8.190 nan 0.000 0.426 262 Y N 3.663 123.938 120.300 -0.042 0.000 2.364 262 Y HA 0.808 5.357 4.550 -0.002 0.000 0.340 262 Y C 0.007 175.913 175.900 0.009 0.000 0.975 262 Y CA -0.466 57.624 58.100 -0.017 0.000 1.089 262 Y CB 1.810 40.253 38.460 -0.029 0.000 1.192 262 Y HN 0.855 nan 8.280 nan 0.000 0.454 263 H N -0.458 118.628 119.070 0.027 0.000 2.987 263 H HA 0.209 4.764 4.556 -0.002 0.000 0.316 263 H C 0.117 175.446 175.328 0.003 0.000 1.380 263 H CA -0.612 55.412 56.048 -0.040 0.000 1.160 263 H CB 1.373 31.046 29.762 -0.149 0.000 1.865 263 H HN 0.657 nan 8.280 nan 0.000 0.521 264 Q N 1.476 120.814 119.800 -0.770 0.000 2.135 264 Q HA -0.050 4.289 4.340 -0.003 0.000 0.204 264 Q C 1.489 177.424 176.000 -0.108 0.000 0.981 264 Q CA 1.652 57.221 55.803 -0.389 0.000 0.856 264 Q CB -0.111 28.385 28.738 -0.404 0.000 0.902 264 Q HN 0.752 nan 8.270 nan 0.000 0.425 265 G N -0.330 108.523 108.800 0.088 0.000 3.124 265 G HA2 0.136 4.094 3.960 -0.003 0.000 0.212 265 G HA3 0.136 4.094 3.960 -0.003 0.000 0.212 265 G C 0.169 175.165 174.900 0.160 0.000 1.181 265 G CA -0.105 45.120 45.100 0.208 0.000 0.803 265 G HN 0.101 nan 8.290 nan 0.000 0.529 266 L N 0.861 122.159 121.223 0.124 0.000 2.387 266 L HA 0.258 4.597 4.340 -0.003 0.000 0.259 266 L C -1.548 175.355 176.870 0.055 0.000 1.050 266 L CA -1.725 53.165 54.840 0.082 0.000 0.922 266 L CB 2.024 44.127 42.059 0.073 0.000 1.280 266 L HN -0.088 nan 8.230 nan 0.000 0.449 267 P HA -0.199 nan 4.420 nan 0.000 0.218 267 P C -0.302 177.021 177.300 0.039 0.000 1.152 267 P CA 1.462 64.584 63.100 0.036 0.000 0.857 267 P CB 0.224 31.943 31.700 0.032 0.000 0.787 268 E N -1.508 118.714 120.200 0.036 0.000 2.256 268 E HA 0.468 4.817 4.350 -0.003 0.000 0.268 268 E C -2.880 173.727 176.600 0.011 0.000 0.877 268 E CA -3.004 53.416 56.400 0.033 0.000 0.757 268 E CB 1.053 30.768 29.700 0.025 0.000 1.183 268 E HN -0.085 nan 8.360 nan 0.000 0.418 269 P HA -0.038 nan 4.420 nan 0.000 0.270 269 P C -0.607 176.621 177.300 -0.120 0.000 1.221 269 P CA 0.025 63.046 63.100 -0.132 0.000 0.788 269 P CB 0.507 32.032 31.700 -0.292 0.000 0.904 270 L N 1.008 122.123 121.223 -0.179 0.000 2.334 270 L HA 0.413 4.751 4.340 -0.003 0.000 0.277 270 L C 0.270 177.018 176.870 -0.204 0.000 1.075 270 L CA -0.036 54.717 54.840 -0.145 0.000 0.804 270 L CB 0.898 42.876 42.059 -0.135 0.000 1.174 270 L HN 0.306 nan 8.230 nan 0.000 0.438 271 T N 4.030 118.477 114.554 -0.179 0.000 2.890 271 T HA 0.694 5.043 4.350 -0.003 0.000 0.295 271 T C -0.791 173.785 174.700 -0.207 0.000 0.993 271 T CA -0.549 61.371 62.100 -0.301 0.000 0.979 271 T CB 1.308 70.056 68.868 -0.200 0.000 0.967 271 T HN 0.237 nan 8.240 nan 0.000 0.441 272 L N 1.459 122.535 121.223 -0.244 0.000 2.434 272 L HA 0.737 5.076 4.340 -0.003 0.000 0.260 272 L C 0.702 177.553 176.870 -0.033 0.000 0.983 272 L CA -1.074 53.710 54.840 -0.094 0.000 0.820 272 L CB 1.582 43.616 42.059 -0.042 0.000 1.361 272 L HN 0.556 nan 8.230 nan 0.000 0.410 273 R N -0.273 120.299 120.500 0.120 0.000 2.125 273 R HA 0.532 4.870 4.340 -0.003 0.000 0.195 273 R C -0.612 175.971 176.300 0.472 0.000 1.138 273 R CA -0.160 56.108 56.100 0.281 0.000 1.123 273 R CB 0.345 30.780 30.300 0.226 0.000 1.049 273 R HN 0.545 nan 8.270 nan 0.000 0.503 274 W N 1.001 122.383 121.300 0.137 0.000 3.338 274 W HA 0.213 4.871 4.660 -0.003 0.000 0.299 274 W C -1.852 174.703 176.519 0.060 0.000 1.226 274 W CA -1.215 56.207 57.345 0.128 0.000 1.183 274 W CB 1.136 30.675 29.460 0.131 0.000 1.360 274 W HN 0.143 nan 8.180 nan 0.000 0.569 275 E N 5.158 125.076 120.200 -0.471 0.000 2.069 275 E HA 0.311 4.659 4.350 -0.003 0.000 0.254 275 E C -1.766 174.002 176.600 -1.386 0.000 1.088 275 E CA -1.468 54.538 56.400 -0.656 0.000 1.017 275 E CB 0.306 29.836 29.700 -0.282 0.000 1.226 275 E HN 0.032 nan 8.360 nan 0.000 0.458 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.259 63.100 -1.401 0.000 0.800 276 P CB 0.000 31.285 31.700 -0.692 0.000 0.726