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_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 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 3.954 3.960 -0.009 0.000 0.244 1 G C 0.000 174.701 174.900 -0.332 0.000 0.946 1 G CA 0.000 44.986 45.100 -0.190 0.000 0.502 2 P HA 0.463 nan 4.420 nan 0.000 0.274 2 P C -0.982 175.994 177.300 -0.540 0.000 1.237 2 P CA -0.111 62.825 63.100 -0.273 0.000 0.793 2 P CB 1.049 32.676 31.700 -0.122 0.000 0.977 3 H N -1.315 117.777 119.070 0.036 0.000 3.016 3 H HA 0.463 5.013 4.556 -0.009 0.000 0.362 3 H C -0.436 174.942 175.328 0.083 0.000 1.233 3 H CA -0.465 55.612 56.048 0.047 0.000 1.124 3 H CB 2.063 31.842 29.762 0.028 0.000 1.850 3 H HN 0.517 nan 8.280 nan 0.000 0.549 4 S N 1.203 117.050 115.700 0.246 0.000 2.569 4 S HA 0.586 5.050 4.470 -0.009 0.000 0.280 4 S C -1.352 173.381 174.600 0.222 0.000 1.111 4 S CA -0.873 57.464 58.200 0.229 0.000 0.887 4 S CB 2.401 65.739 63.200 0.230 0.000 1.095 4 S HN 0.341 nan 8.310 nan 0.000 0.476 5 L N 1.762 123.139 121.223 0.258 0.000 2.343 5 L HA 0.697 5.031 4.340 -0.009 0.000 0.278 5 L C -0.706 176.349 176.870 0.309 0.000 0.996 5 L CA -0.308 54.695 54.840 0.271 0.000 0.831 5 L CB 1.258 43.529 42.059 0.353 0.000 1.232 5 L HN 0.905 nan 8.230 nan 0.000 0.413 6 R N 3.986 124.635 120.500 0.248 0.000 2.686 6 R HA 0.556 4.890 4.340 -0.009 0.000 0.283 6 R C -1.703 174.726 176.300 0.215 0.000 0.978 6 R CA -0.714 55.580 56.100 0.324 0.000 0.897 6 R CB 2.226 32.753 30.300 0.378 0.000 1.192 6 R HN 0.498 nan 8.270 nan 0.000 0.457 7 Y N 1.184 121.777 120.300 0.487 0.000 2.409 7 Y HA 0.452 4.996 4.550 -0.010 0.000 0.339 7 Y C -0.493 175.687 175.900 0.468 0.000 1.033 7 Y CA -0.646 57.722 58.100 0.447 0.000 1.094 7 Y CB 1.394 40.023 38.460 0.282 0.000 1.210 7 Y HN 0.382 nan 8.280 nan 0.000 0.456 8 F N 2.442 122.566 119.950 0.290 0.000 2.366 8 F HA 0.498 5.019 4.527 -0.009 0.000 0.366 8 F C -0.455 175.389 175.800 0.073 0.000 1.096 8 F CA -1.161 56.946 58.000 0.179 0.000 1.060 8 F CB 0.891 40.029 39.000 0.229 0.000 1.282 8 F HN 0.097 nan 8.300 nan 0.000 0.450 9 V N 2.158 122.126 119.914 0.090 0.000 2.612 9 V HA 0.721 4.835 4.120 -0.009 0.000 0.301 9 V C -0.028 176.018 176.094 -0.079 0.000 1.046 9 V CA -0.540 61.711 62.300 -0.082 0.000 0.946 9 V CB 1.994 33.736 31.823 -0.136 0.000 1.003 9 V HN 0.683 nan 8.190 nan 0.000 0.459 10 T N 2.740 117.165 114.554 -0.215 0.000 3.237 10 T HA 0.690 5.035 4.350 -0.009 0.000 0.319 10 T C -1.084 173.539 174.700 -0.127 0.000 1.037 10 T CA 0.033 62.082 62.100 -0.084 0.000 1.048 10 T CB 1.048 69.899 68.868 -0.029 0.000 1.081 10 T HN 1.167 nan 8.240 nan 0.000 0.455 11 A N 4.203 127.078 122.820 0.092 0.000 2.343 11 A HA 0.801 5.116 4.320 -0.009 0.000 0.308 11 A C -0.985 176.722 177.584 0.205 0.000 1.092 11 A CA -0.612 51.559 52.037 0.223 0.000 0.751 11 A CB 1.502 20.783 19.000 0.470 0.000 1.203 11 A HN 0.884 nan 8.150 nan 0.000 0.452 12 V N 2.743 122.749 119.914 0.152 0.000 2.443 12 V HA 0.478 4.592 4.120 -0.009 0.000 0.293 12 V C 0.580 176.745 176.094 0.118 0.000 1.021 12 V CA -0.455 61.916 62.300 0.120 0.000 0.848 12 V CB 1.328 33.190 31.823 0.064 0.000 0.998 12 V HN 1.090 nan 8.190 nan 0.000 0.424 13 S N 4.626 120.407 115.700 0.136 0.000 2.608 13 S HA 0.615 5.079 4.470 -0.009 0.000 0.261 13 S C 0.278 174.930 174.600 0.087 0.000 1.314 13 S CA -0.622 57.648 58.200 0.117 0.000 0.992 13 S CB 0.636 63.917 63.200 0.135 0.000 0.935 13 S HN 0.989 nan 8.310 nan 0.000 0.564 14 R N -1.652 118.890 120.500 0.070 0.000 2.584 14 R HA 0.293 4.628 4.340 -0.009 0.000 0.218 14 R C -3.470 172.856 176.300 0.043 0.000 1.396 14 R CA -1.213 54.917 56.100 0.050 0.000 1.436 14 R CB -0.881 29.440 30.300 0.035 0.000 1.468 14 R HN 0.363 nan 8.270 nan 0.000 0.776 15 P HA 0.080 nan 4.420 nan 0.000 0.264 15 P C 0.914 178.231 177.300 0.029 0.000 1.183 15 P CA 1.790 64.913 63.100 0.038 0.000 0.763 15 P CB 0.835 32.561 31.700 0.043 0.000 0.807 16 G N 1.842 110.656 108.800 0.022 0.000 2.176 16 G HA2 -0.212 3.742 3.960 -0.009 0.000 0.232 16 G HA3 -0.212 3.742 3.960 -0.009 0.000 0.232 16 G C 0.348 175.256 174.900 0.014 0.000 0.986 16 G CA 0.000 45.110 45.100 0.016 0.000 0.643 16 G HN 0.512 nan 8.290 nan 0.000 0.522 17 L N -0.455 120.778 121.223 0.016 0.000 3.360 17 L HA 0.513 4.848 4.340 -0.009 0.000 0.303 17 L C 1.492 178.370 176.870 0.015 0.000 1.218 17 L CA 0.369 55.216 54.840 0.013 0.000 1.059 17 L CB 0.470 42.537 42.059 0.012 0.000 1.468 17 L HN 1.206 nan 8.230 nan 0.000 0.614 18 G N 0.833 109.644 108.800 0.019 0.000 2.481 18 G HA2 -0.183 3.771 3.960 -0.009 0.000 0.230 18 G HA3 -0.183 3.771 3.960 -0.009 0.000 0.230 18 G C -0.507 174.410 174.900 0.028 0.000 1.210 18 G CA -0.723 44.389 45.100 0.020 0.000 0.936 18 G HN 0.101 nan 8.290 nan 0.000 0.583 19 E N 1.977 122.196 120.200 0.030 0.000 2.481 19 E HA 0.283 4.628 4.350 -0.009 0.000 0.263 19 E C -1.993 174.640 176.600 0.056 0.000 0.992 19 E CA -0.720 55.705 56.400 0.042 0.000 0.938 19 E CB -0.094 29.632 29.700 0.044 0.000 0.933 19 E HN 0.290 nan 8.360 nan 0.000 0.453 20 P HA 0.048 nan 4.420 nan 0.000 0.269 20 P C -0.113 177.253 177.300 0.110 0.000 1.209 20 P CA -0.004 63.154 63.100 0.098 0.000 0.776 20 P CB 0.461 32.238 31.700 0.129 0.000 0.876 21 R N 2.380 122.937 120.500 0.095 0.000 2.316 21 R HA 0.226 4.560 4.340 -0.009 0.000 0.314 21 R C -1.073 175.311 176.300 0.140 0.000 1.069 21 R CA -0.131 56.019 56.100 0.082 0.000 0.959 21 R CB -0.191 30.127 30.300 0.029 0.000 0.987 21 R HN 0.451 nan 8.270 nan 0.000 0.446 22 Y N 5.052 125.362 120.300 0.018 0.000 2.393 22 Y HA 0.488 5.032 4.550 -0.009 0.000 0.341 22 Y C -0.933 174.988 175.900 0.035 0.000 0.988 22 Y CA -0.819 57.295 58.100 0.023 0.000 1.078 22 Y CB 1.460 39.961 38.460 0.068 0.000 1.203 22 Y HN 0.564 nan 8.280 nan 0.000 0.453 23 M N 4.610 123.781 119.600 -0.714 0.000 2.484 23 M HA 0.379 4.853 4.480 -0.009 0.000 0.289 23 M C -1.630 174.310 176.300 -0.601 0.000 1.206 23 M CA -0.545 54.472 55.300 -0.471 0.000 0.892 23 M CB 2.902 35.347 32.600 -0.258 0.000 1.712 23 M HN 0.591 nan 8.290 nan 0.000 0.462 24 E N 2.008 122.042 120.200 -0.275 0.000 2.216 24 E HA 0.558 4.902 4.350 -0.009 0.000 0.260 24 E C -1.530 175.015 176.600 -0.092 0.000 0.880 24 E CA -0.650 55.659 56.400 -0.151 0.000 0.765 24 E CB 2.775 32.441 29.700 -0.057 0.000 1.174 24 E HN 0.305 nan 8.360 nan 0.000 0.417 25 V N 1.980 121.901 119.914 0.013 0.000 2.495 25 V HA 0.590 4.704 4.120 -0.009 0.000 0.298 25 V C 0.387 176.423 176.094 -0.098 0.000 1.031 25 V CA -0.789 61.445 62.300 -0.111 0.000 0.871 25 V CB 1.907 33.655 31.823 -0.125 0.000 0.988 25 V HN 0.745 nan 8.190 nan 0.000 0.432 26 G N 2.939 111.505 108.800 -0.389 0.000 2.356 26 G HA2 0.644 4.599 3.960 -0.009 0.000 0.322 26 G HA3 0.644 4.599 3.960 -0.009 0.000 0.322 26 G C -1.622 172.991 174.900 -0.478 0.000 1.125 26 G CA -0.309 44.473 45.100 -0.531 0.000 0.885 26 G HN 0.541 nan 8.290 nan 0.000 0.467 27 Y N 0.967 121.340 120.300 0.121 0.000 2.346 27 Y HA 0.393 4.937 4.550 -0.010 0.000 0.332 27 Y C -0.142 175.877 175.900 0.198 0.000 0.985 27 Y CA -0.816 57.411 58.100 0.211 0.000 1.112 27 Y CB 2.740 41.210 38.460 0.017 0.000 1.170 27 Y HN 0.349 nan 8.280 nan 0.000 0.447 28 V N 4.855 124.933 119.914 0.273 0.000 2.370 28 V HA 0.218 4.332 4.120 -0.009 0.000 0.279 28 V C 0.068 176.272 176.094 0.183 0.000 1.029 28 V CA -0.463 61.892 62.300 0.092 0.000 0.870 28 V CB 0.857 32.610 31.823 -0.116 0.000 0.984 28 V HN 0.996 nan 8.190 nan 0.000 0.451 29 D N 3.730 124.235 120.400 0.174 0.000 4.259 29 D HA -0.241 4.394 4.640 -0.009 0.000 0.150 29 D C 0.462 176.840 176.300 0.129 0.000 0.731 29 D CA 2.073 56.169 54.000 0.160 0.000 1.138 29 D CB -0.380 40.522 40.800 0.171 0.000 0.540 29 D HN 0.739 nan 8.370 nan 0.000 0.507 30 D N 0.188 120.663 120.400 0.125 0.000 2.513 30 D HA 0.176 4.810 4.640 -0.009 0.000 0.222 30 D C -0.486 175.967 176.300 0.255 0.000 1.210 30 D CA 0.282 54.319 54.000 0.062 0.000 0.825 30 D CB 0.641 41.409 40.800 -0.053 0.000 1.037 30 D HN 0.062 nan 8.370 nan 0.000 0.506 31 T N 1.011 115.784 114.554 0.365 0.000 2.743 31 T HA 0.160 4.505 4.350 -0.009 0.000 0.292 31 T C 0.206 175.131 174.700 0.375 0.000 0.972 31 T CA -0.560 61.778 62.100 0.396 0.000 0.967 31 T CB 1.906 71.005 68.868 0.385 0.000 0.926 31 T HN 0.005 nan 8.240 nan 0.000 0.459 32 E N 3.008 123.318 120.200 0.182 0.000 2.415 32 E HA 0.059 4.403 4.350 -0.009 0.000 0.260 32 E C 0.043 176.606 176.600 -0.063 0.000 1.016 32 E CA -0.139 56.096 56.400 -0.275 0.000 0.924 32 E CB 0.216 29.688 29.700 -0.381 0.000 0.961 32 E HN 0.716 nan 8.360 nan 0.000 0.459 33 F N 4.068 123.843 119.950 -0.292 0.000 2.740 33 F HA 0.234 4.756 4.527 -0.009 0.000 0.304 33 F C -0.343 175.314 175.800 -0.239 0.000 1.098 33 F CA -0.205 57.600 58.000 -0.326 0.000 1.258 33 F CB 0.126 38.912 39.000 -0.356 0.000 1.061 33 F HN 0.144 nan 8.300 nan 0.000 0.598 34 V N -0.487 118.887 119.914 -0.900 0.000 3.078 34 V HA 0.737 4.852 4.120 -0.009 0.000 0.311 34 V C -0.945 174.911 176.094 -0.396 0.000 1.138 34 V CA -1.225 60.778 62.300 -0.495 0.000 1.007 34 V CB 1.933 33.552 31.823 -0.340 0.000 1.045 34 V HN 0.375 nan 8.190 nan 0.000 0.432 35 R N 1.568 121.874 120.500 -0.323 0.000 2.522 35 R HA 0.550 4.884 4.340 -0.009 0.000 0.273 35 R C -2.544 173.490 176.300 -0.444 0.000 1.133 35 R CA -0.457 55.422 56.100 -0.369 0.000 0.969 35 R CB 2.040 32.168 30.300 -0.287 0.000 1.235 35 R HN 0.893 nan 8.270 nan 0.000 0.433 36 F N 3.661 123.209 119.950 -0.670 0.000 2.482 36 F HA 0.495 5.018 4.527 -0.007 0.000 0.331 36 F C -1.136 174.475 175.800 -0.315 0.000 1.115 36 F CA -0.465 57.214 58.000 -0.535 0.000 0.955 36 F CB 1.621 40.238 39.000 -0.638 0.000 1.136 36 F HN 0.436 nan 8.300 nan 0.000 0.452 37 D N 2.874 122.751 120.400 -0.872 0.000 2.788 37 D HA 0.163 4.797 4.640 -0.009 0.000 0.247 37 D C 0.410 176.254 176.300 -0.760 0.000 1.236 37 D CA -0.129 53.504 54.000 -0.611 0.000 0.898 37 D CB 2.118 42.702 40.800 -0.361 0.000 1.401 37 D HN 0.525 nan 8.370 nan 0.000 0.549 38 S N 2.210 117.620 115.700 -0.484 0.000 2.447 38 S HA -0.115 4.349 4.470 -0.009 0.000 0.233 38 S C 1.070 175.559 174.600 -0.184 0.000 1.006 38 S CA 0.718 58.749 58.200 -0.280 0.000 0.957 38 S CB 0.137 63.380 63.200 0.072 0.000 0.773 38 S HN 0.472 nan 8.310 nan 0.000 0.507 39 D N 1.713 122.008 120.400 -0.174 0.000 2.348 39 D HA 0.357 4.991 4.640 -0.009 0.000 0.211 39 D C 0.965 177.187 176.300 -0.130 0.000 0.998 39 D CA 0.391 54.321 54.000 -0.117 0.000 0.873 39 D CB 0.232 40.979 40.800 -0.088 0.000 0.925 39 D HN 0.571 nan 8.370 nan 0.000 0.524 40 A N 0.976 123.684 122.820 -0.186 0.000 2.475 40 A HA -0.040 4.274 4.320 -0.009 0.000 0.239 40 A C 1.498 179.008 177.584 -0.123 0.000 1.087 40 A CA 0.042 51.980 52.037 -0.164 0.000 0.779 40 A CB 0.456 19.328 19.000 -0.213 0.000 1.036 40 A HN 0.118 nan 8.150 nan 0.000 0.506 41 E N 0.372 120.513 120.200 -0.098 0.000 2.058 41 E HA -0.217 4.127 4.350 -0.009 0.000 0.194 41 E C 0.375 176.936 176.600 -0.065 0.000 0.997 41 E CA 1.710 58.067 56.400 -0.071 0.000 0.801 41 E CB -0.009 29.654 29.700 -0.062 0.000 0.746 41 E HN 0.656 nan 8.360 nan 0.000 0.450 42 N N 0.359 119.013 118.700 -0.077 0.000 2.626 42 N HA 0.224 4.958 4.740 -0.009 0.000 0.242 42 N C -2.781 172.678 175.510 -0.086 0.000 1.005 42 N CA -2.424 50.591 53.050 -0.059 0.000 0.905 42 N CB 1.506 39.966 38.487 -0.045 0.000 1.128 42 N HN -0.108 nan 8.380 nan 0.000 0.512 43 P HA 0.211 nan 4.420 nan 0.000 0.263 43 P C -0.635 176.666 177.300 0.003 0.000 1.601 43 P CA 0.211 63.186 63.100 -0.210 0.000 1.161 43 P CB 0.102 31.684 31.700 -0.197 0.000 1.730 44 R N 1.640 122.146 120.500 0.011 0.000 2.912 44 R HA 0.420 4.754 4.340 -0.009 0.000 0.262 44 R C -0.442 176.050 176.300 0.319 0.000 1.057 44 R CA -1.070 55.183 56.100 0.256 0.000 0.981 44 R CB 1.076 31.457 30.300 0.134 0.000 1.201 44 R HN 0.202 nan 8.270 nan 0.000 0.484 45 Y N 1.470 121.985 120.300 0.359 0.000 2.526 45 Y HA -0.018 4.527 4.550 -0.008 0.000 0.330 45 Y C 0.492 176.428 175.900 0.060 0.000 1.156 45 Y CA 0.995 59.290 58.100 0.324 0.000 1.419 45 Y CB 0.666 39.407 38.460 0.469 0.000 1.250 45 Y HN 0.200 nan 8.280 nan 0.000 0.540 46 E N 6.033 126.223 120.200 -0.017 0.000 2.266 46 E HA 0.323 4.667 4.350 -0.009 0.000 0.268 46 E C -2.729 173.703 176.600 -0.279 0.000 0.879 46 E CA -2.197 54.010 56.400 -0.322 0.000 0.762 46 E CB 1.859 31.405 29.700 -0.257 0.000 1.199 46 E HN 0.304 nan 8.360 nan 0.000 0.422 47 P HA 0.266 nan 4.420 nan 0.000 0.274 47 P C 0.096 177.279 177.300 -0.196 0.000 1.231 47 P CA -0.369 62.636 63.100 -0.159 0.000 0.790 47 P CB 1.153 32.770 31.700 -0.138 0.000 0.951 48 R N 0.263 120.640 120.500 -0.204 0.000 2.541 48 R HA 0.444 4.778 4.340 -0.009 0.000 0.332 48 R C -0.055 176.118 176.300 -0.211 0.000 0.951 48 R CA -0.226 55.754 56.100 -0.201 0.000 1.136 48 R CB 0.497 30.670 30.300 -0.211 0.000 1.449 48 R HN 0.533 nan 8.270 nan 0.000 0.531 49 A N 0.923 123.540 122.820 -0.339 0.000 2.411 49 A HA 0.458 4.772 4.320 -0.009 0.000 0.285 49 A C 0.829 178.092 177.584 -0.534 0.000 1.129 49 A CA -0.600 51.149 52.037 -0.479 0.000 0.736 49 A CB 1.480 19.982 19.000 -0.831 0.000 1.186 49 A HN 0.054 nan 8.150 nan 0.000 0.445 50 R N 2.083 122.446 120.500 -0.228 0.000 2.311 50 R HA -0.242 4.092 4.340 -0.009 0.000 0.255 50 R C 1.755 178.038 176.300 -0.029 0.000 1.101 50 R CA 3.412 59.462 56.100 -0.082 0.000 0.948 50 R CB -0.464 29.853 30.300 0.028 0.000 0.943 50 R HN 0.973 nan 8.270 nan 0.000 0.448 51 W N -1.741 119.602 121.300 0.072 0.000 2.747 51 W HA -0.081 4.575 4.660 -0.008 0.000 0.244 51 W C 0.648 177.233 176.519 0.111 0.000 1.270 51 W CA 0.145 57.536 57.345 0.076 0.000 1.333 51 W CB -0.513 28.980 29.460 0.054 0.000 1.139 51 W HN 0.119 nan 8.180 nan 0.000 0.662 52 M N 1.743 121.301 119.600 -0.070 0.000 2.556 52 M HA -0.055 4.419 4.480 -0.009 0.000 0.245 52 M C 2.187 178.660 176.300 0.289 0.000 1.128 52 M CA 1.122 56.479 55.300 0.095 0.000 1.069 52 M CB -0.829 31.788 32.600 0.027 0.000 1.469 52 M HN 0.271 nan 8.290 nan 0.000 0.494 53 E N 0.546 120.862 120.200 0.194 0.000 2.118 53 E HA -0.249 4.095 4.350 -0.009 0.000 0.195 53 E C 1.268 178.007 176.600 0.232 0.000 0.992 53 E CA 1.235 57.756 56.400 0.201 0.000 0.804 53 E CB -0.422 29.340 29.700 0.104 0.000 0.741 53 E HN 0.524 nan 8.360 nan 0.000 0.458 54 Q N 0.503 120.423 119.800 0.200 0.000 2.594 54 Q HA -0.020 4.314 4.340 -0.009 0.000 0.219 54 Q C -0.379 175.706 176.000 0.141 0.000 0.980 54 Q CA 0.319 56.221 55.803 0.165 0.000 0.962 54 Q CB 0.204 29.038 28.738 0.159 0.000 0.987 54 Q HN 0.254 nan 8.270 nan 0.000 0.553 55 E N -0.068 120.228 120.200 0.159 0.000 2.133 55 E HA 0.255 4.600 4.350 -0.009 0.000 0.274 55 E C -0.103 176.610 176.600 0.189 0.000 0.930 55 E CA -0.259 56.159 56.400 0.029 0.000 0.770 55 E CB 1.551 30.997 29.700 -0.423 0.000 1.104 55 E HN 0.246 nan 8.360 nan 0.000 0.403 56 G N 3.110 112.001 108.800 0.152 0.000 2.667 56 G HA2 0.114 4.068 3.960 -0.009 0.000 0.250 56 G HA3 0.114 4.068 3.960 -0.009 0.000 0.250 56 G C -1.531 173.535 174.900 0.276 0.000 1.212 56 G CA -0.906 44.316 45.100 0.204 0.000 0.874 56 G HN 0.282 nan 8.290 nan 0.000 0.561 57 P HA -0.102 nan 4.420 nan 0.000 0.217 57 P C 1.514 178.966 177.300 0.252 0.000 1.148 57 P CA 1.223 64.512 63.100 0.315 0.000 0.828 57 P CB 0.272 32.091 31.700 0.199 0.000 0.783 58 E N -1.962 118.342 120.200 0.172 0.000 2.110 58 E HA -0.224 4.121 4.350 -0.009 0.000 0.193 58 E C 1.915 178.562 176.600 0.077 0.000 0.988 58 E CA 0.798 57.268 56.400 0.117 0.000 0.804 58 E CB -0.509 29.251 29.700 0.101 0.000 0.745 58 E HN 0.294 nan 8.360 nan 0.000 0.458 59 Y N 0.006 120.259 120.300 -0.078 0.000 2.070 59 Y HA -0.297 4.247 4.550 -0.010 0.000 0.280 59 Y C 1.735 177.456 175.900 -0.298 0.000 1.148 59 Y CA 2.095 60.039 58.100 -0.261 0.000 1.125 59 Y CB -0.569 37.603 38.460 -0.481 0.000 0.975 59 Y HN 0.091 nan 8.280 nan 0.000 0.492 60 W N 0.419 121.822 121.300 0.172 0.000 2.363 60 W HA -0.131 4.525 4.660 -0.007 0.000 0.296 60 W C 2.467 178.968 176.519 -0.031 0.000 1.212 60 W CA 1.183 58.574 57.345 0.076 0.000 1.260 60 W CB -0.518 29.051 29.460 0.182 0.000 1.131 60 W HN 0.167 nan 8.180 nan 0.000 0.530 61 E N 1.192 121.498 120.200 0.178 0.000 2.031 61 E HA -0.232 4.113 4.350 -0.009 0.000 0.193 61 E C 2.208 178.790 176.600 -0.030 0.000 0.994 61 E CA 1.644 58.096 56.400 0.087 0.000 0.800 61 E CB -0.377 29.373 29.700 0.083 0.000 0.752 61 E HN 0.098 nan 8.360 nan 0.000 0.447 62 R N -0.029 120.403 120.500 -0.113 0.000 2.103 62 R HA -0.183 4.151 4.340 -0.009 0.000 0.242 62 R C 1.944 178.058 176.300 -0.310 0.000 1.142 62 R CA 1.820 57.805 56.100 -0.191 0.000 0.960 62 R CB -0.117 30.054 30.300 -0.214 0.000 0.858 62 R HN 0.208 nan 8.270 nan 0.000 0.439 63 E N -0.536 119.366 120.200 -0.497 0.000 2.072 63 E HA -0.083 4.261 4.350 -0.009 0.000 0.190 63 E C 2.007 178.371 176.600 -0.392 0.000 0.982 63 E CA 1.391 57.358 56.400 -0.722 0.000 0.803 63 E CB -0.357 28.534 29.700 -1.349 0.000 0.755 63 E HN 0.347 nan 8.360 nan 0.000 0.453 64 T N 2.043 116.544 114.554 -0.088 0.000 2.652 64 T HA -0.193 4.151 4.350 -0.009 0.000 0.267 64 T C 1.801 176.472 174.700 -0.049 0.000 1.039 64 T CA 1.519 63.676 62.100 0.095 0.000 1.153 64 T CB -0.179 68.815 68.868 0.210 0.000 0.863 64 T HN 0.141 nan 8.240 nan 0.000 0.428 65 Q N 1.162 120.927 119.800 -0.058 0.000 2.112 65 Q HA -0.204 4.131 4.340 -0.009 0.000 0.206 65 Q C 2.285 178.217 176.000 -0.113 0.000 0.987 65 Q CA 1.832 57.596 55.803 -0.065 0.000 0.858 65 Q CB -0.235 28.472 28.738 -0.053 0.000 0.905 65 Q HN 0.480 nan 8.270 nan 0.000 0.420 66 K N -0.466 119.838 120.400 -0.160 0.000 2.097 66 K HA -0.074 4.240 4.320 -0.009 0.000 0.205 66 K C 2.006 178.491 176.600 -0.192 0.000 1.050 66 K CA 1.062 57.247 56.287 -0.170 0.000 0.938 66 K CB -0.180 32.194 32.500 -0.210 0.000 0.718 66 K HN 0.234 nan 8.250 nan 0.000 0.442 67 A N 1.569 124.227 122.820 -0.269 0.000 1.877 67 A HA -0.179 4.135 4.320 -0.009 0.000 0.216 67 A C 1.867 179.209 177.584 -0.404 0.000 1.186 67 A CA 1.625 53.413 52.037 -0.415 0.000 0.620 67 A CB -0.392 17.974 19.000 -1.056 0.000 0.822 67 A HN 0.270 nan 8.150 nan 0.000 0.443 68 K N -0.804 119.410 120.400 -0.309 0.000 2.103 68 K HA -0.138 4.176 4.320 -0.009 0.000 0.207 68 K C 2.096 178.608 176.600 -0.147 0.000 1.048 68 K CA 1.160 57.356 56.287 -0.151 0.000 0.930 68 K CB -0.429 32.045 32.500 -0.044 0.000 0.716 68 K HN 0.501 nan 8.250 nan 0.000 0.444 69 G N 1.687 110.405 108.800 -0.136 0.000 2.404 69 G HA2 -0.239 3.715 3.960 -0.009 0.000 0.215 69 G HA3 -0.239 3.715 3.960 -0.009 0.000 0.215 69 G C 1.347 176.183 174.900 -0.108 0.000 1.174 69 G CA 0.487 45.528 45.100 -0.099 0.000 0.780 69 G HN 0.199 nan 8.290 nan 0.000 0.537 70 N N 0.659 119.279 118.700 -0.134 0.000 2.069 70 N HA -0.123 4.612 4.740 -0.009 0.000 0.191 70 N C 2.053 177.351 175.510 -0.354 0.000 1.031 70 N CA 1.385 54.380 53.050 -0.091 0.000 0.852 70 N CB -0.453 38.017 38.487 -0.028 0.000 1.018 70 N HN 0.611 nan 8.380 nan 0.000 0.423 71 E N 1.092 120.807 120.200 -0.809 0.000 2.049 71 E HA -0.251 4.093 4.350 -0.009 0.000 0.198 71 E C 1.832 178.231 176.600 -0.335 0.000 1.007 71 E CA 1.381 57.187 56.400 -0.990 0.000 0.809 71 E CB -0.009 29.379 29.700 -0.520 0.000 0.749 71 E HN 0.403 nan 8.360 nan 0.000 0.450 72 Q N -0.095 119.599 119.800 -0.176 0.000 2.061 72 Q HA -0.170 4.164 4.340 -0.009 0.000 0.204 72 Q C 2.461 178.446 176.000 -0.026 0.000 0.984 72 Q CA 1.679 57.440 55.803 -0.069 0.000 0.846 72 Q CB -0.159 28.549 28.738 -0.050 0.000 0.902 72 Q HN 0.182 nan 8.270 nan 0.000 0.421 73 S N -0.212 115.485 115.700 -0.005 0.000 2.353 73 S HA -0.146 4.318 4.470 -0.009 0.000 0.222 73 S C 1.566 176.183 174.600 0.029 0.000 1.035 73 S CA 1.160 59.371 58.200 0.019 0.000 1.025 73 S CB -0.259 62.970 63.200 0.048 0.000 0.902 73 S HN 0.282 nan 8.310 nan 0.000 0.440 74 F N 1.752 121.662 119.950 -0.067 0.000 2.126 74 F HA -0.039 4.482 4.527 -0.009 0.000 0.299 74 F C 2.549 178.347 175.800 -0.002 0.000 1.096 74 F CA 1.227 59.232 58.000 0.009 0.000 1.255 74 F CB -0.428 38.619 39.000 0.078 0.000 0.997 74 F HN 0.111 nan 8.300 nan 0.000 0.479 75 R N 0.282 120.869 120.500 0.146 0.000 2.119 75 R HA -0.191 4.143 4.340 -0.009 0.000 0.246 75 R C 2.066 178.381 176.300 0.024 0.000 1.146 75 R CA 1.987 58.132 56.100 0.075 0.000 0.962 75 R CB -0.597 29.722 30.300 0.032 0.000 0.863 75 R HN 0.205 nan 8.270 nan 0.000 0.442 76 V N 0.935 120.843 119.914 -0.009 0.000 2.379 76 V HA -0.193 3.921 4.120 -0.009 0.000 0.245 76 V C 1.813 177.842 176.094 -0.107 0.000 1.044 76 V CA 1.728 63.995 62.300 -0.055 0.000 1.036 76 V CB -0.492 31.295 31.823 -0.061 0.000 0.664 76 V HN 0.293 nan 8.190 nan 0.000 0.453 77 D N 0.513 120.839 120.400 -0.124 0.000 2.149 77 D HA -0.211 4.424 4.640 -0.009 0.000 0.194 77 D C 2.097 178.260 176.300 -0.229 0.000 1.001 77 D CA 1.477 55.346 54.000 -0.218 0.000 0.849 77 D CB -0.241 40.395 40.800 -0.272 0.000 0.939 77 D HN 0.345 nan 8.370 nan 0.000 0.449 78 L N 0.322 121.486 121.223 -0.097 0.000 2.261 78 L HA -0.162 4.172 4.340 -0.009 0.000 0.216 78 L C 2.533 179.325 176.870 -0.130 0.000 1.114 78 L CA 1.053 55.859 54.840 -0.056 0.000 0.777 78 L CB -0.082 42.017 42.059 0.066 0.000 0.910 78 L HN 0.001 nan 8.230 nan 0.000 0.440 79 R N -1.315 119.096 120.500 -0.147 0.000 2.090 79 R HA -0.015 4.319 4.340 -0.009 0.000 0.219 79 R C 2.239 178.397 176.300 -0.236 0.000 1.100 79 R CA 1.450 57.460 56.100 -0.150 0.000 0.991 79 R CB -0.647 29.591 30.300 -0.105 0.000 0.893 79 R HN 0.253 nan 8.270 nan 0.000 0.443 80 T N 2.086 116.440 114.554 -0.334 0.000 2.665 80 T HA -0.149 4.196 4.350 -0.009 0.000 0.268 80 T C 1.728 175.936 174.700 -0.820 0.000 1.035 80 T CA 1.137 62.898 62.100 -0.564 0.000 1.151 80 T CB -0.208 68.264 68.868 -0.660 0.000 0.862 80 T HN -0.014 nan 8.240 nan 0.000 0.438 81 L N 0.230 121.025 121.223 -0.712 0.000 2.141 81 L HA 0.119 4.454 4.340 -0.009 0.000 0.209 81 L C 2.144 178.840 176.870 -0.289 0.000 1.094 81 L CA 0.972 55.413 54.840 -0.666 0.000 0.763 81 L CB -0.966 40.545 42.059 -0.913 0.000 0.908 81 L HN 0.160 nan 8.230 nan 0.000 0.437 82 L N -0.588 120.491 121.223 -0.240 0.000 2.012 82 L HA -0.106 4.229 4.340 -0.009 0.000 0.210 82 L C 2.384 179.235 176.870 -0.033 0.000 1.073 82 L CA 2.160 56.932 54.840 -0.113 0.000 0.748 82 L CB -1.456 40.520 42.059 -0.138 0.000 0.891 82 L HN 0.299 nan 8.230 nan 0.000 0.431 83 G N -2.100 106.651 108.800 -0.083 0.000 2.404 83 G HA2 -0.295 3.659 3.960 -0.009 0.000 0.215 83 G HA3 -0.295 3.659 3.960 -0.009 0.000 0.215 83 G C 1.442 176.394 174.900 0.087 0.000 1.174 83 G CA 0.678 45.774 45.100 -0.007 0.000 0.780 83 G HN 0.337 nan 8.290 nan 0.000 0.537 84 Y N -0.043 120.165 120.300 -0.153 0.000 2.193 84 Y HA -0.104 4.440 4.550 -0.009 0.000 0.285 84 Y C 2.178 177.899 175.900 -0.298 0.000 1.166 84 Y CA 0.354 58.294 58.100 -0.267 0.000 1.181 84 Y CB -0.820 37.406 38.460 -0.390 0.000 0.976 84 Y HN 0.323 nan 8.280 nan 0.000 0.520 85 Y N -0.451 119.912 120.300 0.104 0.000 2.468 85 Y HA 0.138 4.683 4.550 -0.009 0.000 0.268 85 Y C 0.895 176.835 175.900 0.066 0.000 1.177 85 Y CA -0.372 57.783 58.100 0.092 0.000 1.265 85 Y CB -0.332 38.211 38.460 0.139 0.000 1.103 85 Y HN 0.032 nan 8.280 nan 0.000 0.522 86 N N 2.026 120.815 118.700 0.148 0.000 2.705 86 N HA -0.243 4.491 4.740 -0.009 0.000 0.255 86 N C -0.895 174.677 175.510 0.103 0.000 1.008 86 N CA 0.654 53.761 53.050 0.094 0.000 0.742 86 N CB -0.855 37.674 38.487 0.069 0.000 0.906 86 N HN 0.508 nan 8.380 nan 0.000 0.541 87 Q N -0.197 119.662 119.800 0.099 0.000 2.235 87 Q HA 0.398 4.732 4.340 -0.009 0.000 0.256 87 Q C 0.428 176.456 176.000 0.047 0.000 0.951 87 Q CA -0.644 55.212 55.803 0.088 0.000 0.890 87 Q CB 1.384 30.179 28.738 0.094 0.000 1.279 87 Q HN 0.457 nan 8.270 nan 0.000 0.444 88 S N 1.171 116.908 115.700 0.062 0.000 2.563 88 S HA -0.064 4.401 4.470 -0.009 0.000 0.269 88 S C 0.620 175.244 174.600 0.040 0.000 1.364 88 S CA 0.312 58.542 58.200 0.050 0.000 1.010 88 S CB 0.574 63.811 63.200 0.061 0.000 0.877 88 S HN 0.641 nan 8.310 nan 0.000 0.549 89 K N 2.004 122.423 120.400 0.031 0.000 2.426 89 K HA 0.088 4.402 4.320 -0.009 0.000 0.193 89 K C 1.987 178.614 176.600 0.045 0.000 1.028 89 K CA 0.569 56.870 56.287 0.024 0.000 1.047 89 K CB -0.446 32.063 32.500 0.014 0.000 0.821 89 K HN 0.779 nan 8.250 nan 0.000 0.513 90 G N 1.513 110.347 108.800 0.057 0.000 2.556 90 G HA2 -0.114 3.840 3.960 -0.009 0.000 0.215 90 G HA3 -0.114 3.840 3.960 -0.009 0.000 0.215 90 G C 0.789 175.735 174.900 0.076 0.000 1.258 90 G CA 0.562 45.696 45.100 0.056 0.000 0.811 90 G HN 0.362 nan 8.290 nan 0.000 0.557 91 G N -0.766 108.096 108.800 0.103 0.000 2.653 91 G HA2 0.370 4.325 3.960 -0.009 0.000 0.265 91 G HA3 0.370 4.325 3.960 -0.009 0.000 0.265 91 G C -0.052 174.947 174.900 0.165 0.000 1.237 91 G CA 0.578 45.730 45.100 0.087 0.000 0.946 91 G HN 0.561 nan 8.290 nan 0.000 0.522 92 S N -0.972 114.756 115.700 0.048 0.000 2.508 92 S HA 0.529 4.994 4.470 -0.009 0.000 0.284 92 S C -0.446 174.114 174.600 -0.066 0.000 1.192 92 S CA -0.731 57.510 58.200 0.069 0.000 1.070 92 S CB 0.315 63.519 63.200 0.008 0.000 1.004 92 S HN 0.570 nan 8.310 nan 0.000 0.493 93 H N 1.468 120.528 119.070 -0.017 0.000 2.865 93 H HA 0.445 4.995 4.556 -0.009 0.000 0.372 93 H C -0.818 174.499 175.328 -0.017 0.000 1.173 93 H CA -0.828 55.172 56.048 -0.080 0.000 1.147 93 H CB 2.193 31.929 29.762 -0.043 0.000 1.805 93 H HN 0.510 nan 8.280 nan 0.000 0.553 94 T N 2.683 117.249 114.554 0.020 0.000 2.824 94 T HA 0.440 4.785 4.350 -0.009 0.000 0.282 94 T C 0.206 175.023 174.700 0.194 0.000 0.993 94 T CA -0.573 61.577 62.100 0.084 0.000 0.967 94 T CB 0.972 69.845 68.868 0.008 0.000 0.960 94 T HN 0.279 nan 8.240 nan 0.000 0.441 95 I N 2.708 123.456 120.570 0.296 0.000 2.493 95 I HA 0.480 4.645 4.170 -0.009 0.000 0.298 95 I C -0.037 176.266 176.117 0.310 0.000 0.998 95 I CA -0.749 60.770 61.300 0.365 0.000 1.137 95 I CB 1.879 40.134 38.000 0.424 0.000 1.310 95 I HN 0.405 nan 8.210 nan 0.000 0.445 96 Q N 4.189 124.152 119.800 0.271 0.000 2.359 96 Q HA 0.702 5.036 4.340 -0.009 0.000 0.274 96 Q C -1.646 174.408 176.000 0.090 0.000 1.074 96 Q CA -0.737 55.163 55.803 0.162 0.000 0.810 96 Q CB 3.518 32.318 28.738 0.104 0.000 1.342 96 Q HN 0.401 nan 8.270 nan 0.000 0.427 97 V N 2.924 122.828 119.914 -0.017 0.000 2.709 97 V HA 0.571 4.685 4.120 -0.009 0.000 0.308 97 V C -0.671 175.294 176.094 -0.214 0.000 1.062 97 V CA -0.702 61.474 62.300 -0.206 0.000 0.901 97 V CB 2.018 33.679 31.823 -0.270 0.000 1.003 97 V HN 0.667 nan 8.190 nan 0.000 0.425 98 I N 2.845 123.260 120.570 -0.257 0.000 2.378 98 I HA 0.646 4.810 4.170 -0.009 0.000 0.291 98 I C -0.120 175.967 176.117 -0.049 0.000 0.992 98 I CA -0.127 60.971 61.300 -0.338 0.000 1.154 98 I CB 1.881 39.550 38.000 -0.552 0.000 1.315 98 I HN 0.657 nan 8.210 nan 0.000 0.448 99 S N 3.882 119.641 115.700 0.098 0.000 2.548 99 S HA 0.939 5.404 4.470 -0.009 0.000 0.276 99 S C -0.475 174.387 174.600 0.436 0.000 1.129 99 S CA -0.022 58.334 58.200 0.261 0.000 0.931 99 S CB 1.823 65.149 63.200 0.209 0.000 1.068 99 S HN 1.079 nan 8.310 nan 0.000 0.480 100 G N 1.368 110.467 108.800 0.499 0.000 2.350 100 G HA2 0.387 4.341 3.960 -0.009 0.000 0.276 100 G HA3 0.387 4.341 3.960 -0.009 0.000 0.276 100 G C -1.001 174.197 174.900 0.496 0.000 1.313 100 G CA 0.047 45.477 45.100 0.550 0.000 0.903 100 G HN 1.889 nan 8.290 nan 0.000 0.490 101 c N -1.465 117.386 118.600 0.419 0.000 2.880 101 c HA 0.873 5.437 4.570 -0.009 0.000 0.320 101 c C -0.615 173.639 174.090 0.273 0.000 1.176 101 c CA -0.899 55.592 56.329 0.271 0.000 1.390 101 c CB 1.488 44.094 42.510 0.160 0.000 1.846 101 c HN 1.014 nan 8.230 nan 0.000 0.478 102 E N 1.523 121.839 120.200 0.193 0.000 2.133 102 E HA 0.597 4.941 4.350 -0.009 0.000 0.274 102 E C -0.733 175.916 176.600 0.082 0.000 0.930 102 E CA -0.358 56.142 56.400 0.166 0.000 0.770 102 E CB 1.778 31.584 29.700 0.178 0.000 1.104 102 E HN 0.996 nan 8.360 nan 0.000 0.403 103 V N 1.663 121.629 119.914 0.086 0.000 2.656 103 V HA 0.799 4.913 4.120 -0.009 0.000 0.307 103 V C 0.299 176.415 176.094 0.037 0.000 1.051 103 V CA -0.436 61.894 62.300 0.051 0.000 0.893 103 V CB 1.425 33.278 31.823 0.050 0.000 0.999 103 V HN 0.651 nan 8.190 nan 0.000 0.426 104 G N 2.995 111.801 108.800 0.010 0.000 2.684 104 G HA2 0.341 4.296 3.960 -0.009 0.000 0.255 104 G HA3 0.341 4.296 3.960 -0.009 0.000 0.255 104 G C 1.032 175.935 174.900 0.004 0.000 1.219 104 G CA 0.126 45.221 45.100 -0.010 0.000 0.901 104 G HN 1.634 nan 8.290 nan 0.000 0.548 105 S N -0.214 115.480 115.700 -0.011 0.000 2.419 105 S HA -0.191 4.273 4.470 -0.009 0.000 0.235 105 S C 1.588 176.193 174.600 0.008 0.000 1.019 105 S CA 1.644 59.850 58.200 0.010 0.000 0.982 105 S CB -0.202 62.995 63.200 -0.005 0.000 0.789 105 S HN 0.758 nan 8.310 nan 0.000 0.490 106 D N 1.003 121.402 120.400 -0.002 0.000 2.349 106 D HA 0.183 4.817 4.640 -0.009 0.000 0.224 106 D C 1.361 177.657 176.300 -0.007 0.000 1.029 106 D CA 0.663 54.659 54.000 -0.006 0.000 0.879 106 D CB -0.835 39.958 40.800 -0.010 0.000 0.906 106 D HN 0.579 nan 8.370 nan 0.000 0.528 107 G N 0.225 109.025 108.800 -0.001 0.000 2.136 107 G HA2 -0.299 3.656 3.960 -0.009 0.000 0.242 107 G HA3 -0.299 3.656 3.960 -0.009 0.000 0.242 107 G C 0.123 175.018 174.900 -0.009 0.000 0.989 107 G CA -0.098 45.000 45.100 -0.004 0.000 0.682 107 G HN 0.453 nan 8.290 nan 0.000 0.522 108 R N -0.660 119.836 120.500 -0.008 0.000 2.428 108 R HA 0.557 4.892 4.340 -0.009 0.000 0.294 108 R C 0.173 176.468 176.300 -0.009 0.000 1.000 108 R CA -0.967 55.125 56.100 -0.012 0.000 0.960 108 R CB 1.289 31.580 30.300 -0.015 0.000 1.076 108 R HN 0.210 nan 8.270 nan 0.000 0.475 109 L N 3.964 125.179 121.223 -0.014 0.000 2.418 109 L HA 0.047 4.382 4.340 -0.009 0.000 0.274 109 L C 0.479 177.334 176.870 -0.024 0.000 1.135 109 L CA 0.674 55.505 54.840 -0.015 0.000 0.870 109 L CB 0.421 42.467 42.059 -0.022 0.000 1.154 109 L HN 0.705 nan 8.230 nan 0.000 0.462 110 L N 4.331 125.541 121.223 -0.021 0.000 2.145 110 L HA 0.240 4.574 4.340 -0.009 0.000 0.201 110 L C 0.923 177.752 176.870 -0.068 0.000 1.075 110 L CA 0.482 55.303 54.840 -0.032 0.000 0.773 110 L CB -0.162 41.889 42.059 -0.014 0.000 0.936 110 L HN 0.560 nan 8.230 nan 0.000 0.451 111 R N -0.679 119.759 120.500 -0.104 0.000 2.626 111 R HA 0.501 4.835 4.340 -0.009 0.000 0.274 111 R C -0.977 175.121 176.300 -0.336 0.000 1.031 111 R CA -0.394 55.559 56.100 -0.246 0.000 0.898 111 R CB 2.101 32.202 30.300 -0.333 0.000 1.222 111 R HN 0.067 nan 8.270 nan 0.000 0.455 112 G N 2.024 110.607 108.800 -0.362 0.000 2.461 112 G HA2 0.590 4.544 3.960 -0.009 0.000 0.323 112 G HA3 0.590 4.544 3.960 -0.009 0.000 0.323 112 G C -1.372 173.313 174.900 -0.358 0.000 1.229 112 G CA -0.284 44.661 45.100 -0.258 0.000 0.941 112 G HN 0.340 nan 8.290 nan 0.000 0.477 113 Y N 0.056 120.426 120.300 0.116 0.000 2.409 113 Y HA 0.651 5.196 4.550 -0.009 0.000 0.339 113 Y C 0.322 176.306 175.900 0.140 0.000 1.033 113 Y CA -0.973 57.194 58.100 0.110 0.000 1.094 113 Y CB 2.817 41.336 38.460 0.099 0.000 1.210 113 Y HN 0.471 nan 8.280 nan 0.000 0.456 114 Q N 2.405 122.385 119.800 0.301 0.000 3.068 114 Q HA 0.315 4.649 4.340 -0.009 0.000 0.209 114 Q C -1.942 174.291 176.000 0.388 0.000 0.802 114 Q CA -0.299 55.688 55.803 0.307 0.000 0.848 114 Q CB 0.840 29.783 28.738 0.343 0.000 1.459 114 Q HN 0.776 nan 8.270 nan 0.000 0.455 115 Q N 1.632 121.587 119.800 0.257 0.000 2.345 115 Q HA 0.649 4.983 4.340 -0.009 0.000 0.268 115 Q C -1.268 174.850 176.000 0.196 0.000 1.054 115 Q CA -0.798 55.184 55.803 0.298 0.000 0.835 115 Q CB 2.358 31.209 28.738 0.188 0.000 1.339 115 Q HN 0.494 nan 8.270 nan 0.000 0.447 116 Y N -0.200 120.277 120.300 0.295 0.000 2.512 116 Y HA 0.745 5.289 4.550 -0.009 0.000 0.348 116 Y C -0.673 175.410 175.900 0.305 0.000 0.990 116 Y CA -0.789 57.502 58.100 0.319 0.000 1.033 116 Y CB 2.409 41.126 38.460 0.428 0.000 1.259 116 Y HN 0.697 nan 8.280 nan 0.000 0.461 117 A N 2.135 125.200 122.820 0.408 0.000 2.449 117 A HA 0.670 4.984 4.320 -0.009 0.000 0.302 117 A C -2.513 175.276 177.584 0.341 0.000 1.048 117 A CA -0.647 51.594 52.037 0.340 0.000 0.708 117 A CB 1.122 20.247 19.000 0.208 0.000 1.274 117 A HN 0.602 nan 8.150 nan 0.000 0.410 118 Y N 1.544 121.925 120.300 0.136 0.000 2.328 118 Y HA 0.441 4.985 4.550 -0.009 0.000 0.336 118 Y C -0.028 175.882 175.900 0.017 0.000 0.960 118 Y CA -0.838 57.278 58.100 0.026 0.000 1.134 118 Y CB 1.051 39.456 38.460 -0.092 0.000 1.166 118 Y HN 0.898 nan 8.280 nan 0.000 0.464 119 D N 4.317 124.483 120.400 -0.389 0.000 2.837 119 D HA -0.194 4.440 4.640 -0.009 0.000 0.230 119 D C 1.159 177.365 176.300 -0.156 0.000 1.152 119 D CA 1.962 55.737 54.000 -0.376 0.000 0.736 119 D CB -1.185 39.264 40.800 -0.587 0.000 1.084 119 D HN 1.226 nan 8.370 nan 0.000 0.429 120 G N -2.017 106.754 108.800 -0.047 0.000 2.175 120 G HA2 -0.325 3.629 3.960 -0.009 0.000 0.244 120 G HA3 -0.325 3.629 3.960 -0.009 0.000 0.244 120 G C 0.461 175.384 174.900 0.038 0.000 0.982 120 G CA 0.284 45.383 45.100 -0.000 0.000 0.641 120 G HN 0.586 nan 8.290 nan 0.000 0.527 121 C N 1.551 120.890 119.300 0.064 0.000 2.382 121 C HA 0.591 5.046 4.460 -0.009 0.000 0.327 121 C C 0.235 175.339 174.990 0.190 0.000 1.250 121 C CA -1.184 57.899 59.018 0.108 0.000 1.707 121 C CB 1.233 29.032 27.740 0.097 0.000 2.272 121 C HN 0.467 nan 8.230 nan 0.000 0.506 122 D N 1.079 121.587 120.400 0.180 0.000 2.583 122 D HA -0.040 4.594 4.640 -0.009 0.000 0.232 122 D C 0.035 176.519 176.300 0.306 0.000 1.128 122 D CA 0.746 54.880 54.000 0.223 0.000 0.859 122 D CB 0.435 41.335 40.800 0.166 0.000 1.169 122 D HN 0.711 nan 8.370 nan 0.000 0.481 123 Y N 3.042 123.472 120.300 0.217 0.000 2.439 123 Y HA 0.379 4.924 4.550 -0.009 0.000 0.281 123 Y C 0.281 176.269 175.900 0.147 0.000 1.145 123 Y CA 0.149 58.370 58.100 0.201 0.000 1.252 123 Y CB 0.650 39.251 38.460 0.236 0.000 1.271 123 Y HN 0.436 nan 8.280 nan 0.000 0.516 124 I N 0.416 121.103 120.570 0.194 0.000 2.842 124 I HA 0.626 4.790 4.170 -0.009 0.000 0.297 124 I C -1.942 174.443 176.117 0.447 0.000 1.380 124 I CA -0.908 60.472 61.300 0.135 0.000 1.018 124 I CB 2.010 39.904 38.000 -0.177 0.000 1.311 124 I HN 0.153 nan 8.210 nan 0.000 0.439 125 A N 5.732 128.839 122.820 0.478 0.000 2.549 125 A HA 0.682 4.996 4.320 -0.009 0.000 0.297 125 A C -1.832 176.065 177.584 0.520 0.000 1.061 125 A CA -0.546 51.805 52.037 0.525 0.000 0.690 125 A CB 1.691 20.888 19.000 0.328 0.000 1.287 125 A HN 0.680 nan 8.150 nan 0.000 0.402 126 L N 2.058 123.471 121.223 0.318 0.000 2.360 126 L HA 0.276 4.611 4.340 -0.009 0.000 0.276 126 L C 0.125 176.924 176.870 -0.118 0.000 1.121 126 L CA -0.047 54.638 54.840 -0.259 0.000 0.845 126 L CB 0.048 41.826 42.059 -0.467 0.000 1.143 126 L HN 0.696 nan 8.230 nan 0.000 0.452 127 N N 3.409 122.008 118.700 -0.169 0.000 2.371 127 N HA -0.015 4.720 4.740 -0.009 0.000 0.243 127 N C 0.823 176.272 175.510 -0.101 0.000 1.287 127 N CA -0.070 52.931 53.050 -0.082 0.000 0.911 127 N CB 0.513 38.959 38.487 -0.067 0.000 1.142 127 N HN 0.663 nan 8.380 nan 0.000 0.451 128 E N 0.177 120.339 120.200 -0.064 0.000 2.169 128 E HA -0.263 4.082 4.350 -0.009 0.000 0.202 128 E C 0.818 177.364 176.600 -0.090 0.000 1.016 128 E CA 1.689 58.044 56.400 -0.075 0.000 0.817 128 E CB 0.018 29.689 29.700 -0.047 0.000 0.736 128 E HN 0.597 nan 8.360 nan 0.000 0.462 129 D N 0.051 120.399 120.400 -0.086 0.000 2.317 129 D HA -0.145 4.490 4.640 -0.009 0.000 0.211 129 D C 0.992 177.228 176.300 -0.107 0.000 0.966 129 D CA 0.426 54.376 54.000 -0.083 0.000 0.876 129 D CB -0.086 40.674 40.800 -0.066 0.000 0.927 129 D HN 0.292 nan 8.370 nan 0.000 0.519 130 L N -1.660 119.470 121.223 -0.154 0.000 4.560 130 L HA -0.252 4.082 4.340 -0.009 0.000 0.415 130 L C 1.045 177.788 176.870 -0.211 0.000 1.123 130 L CA 1.023 55.752 54.840 -0.186 0.000 0.991 130 L CB -1.626 40.363 42.059 -0.117 0.000 2.127 130 L HN 0.139 nan 8.230 nan 0.000 0.765 131 K N -1.164 119.106 120.400 -0.217 0.000 2.502 131 K HA 0.232 4.547 4.320 -0.009 0.000 0.211 131 K C 0.698 177.171 176.600 -0.211 0.000 1.259 131 K CA 0.890 57.075 56.287 -0.170 0.000 0.983 131 K CB 1.367 33.820 32.500 -0.078 0.000 1.054 131 K HN 0.436 nan 8.250 nan 0.000 0.572 132 T N -1.672 112.717 114.554 -0.274 0.000 2.916 132 T HA 0.576 4.921 4.350 -0.009 0.000 0.292 132 T C -1.210 173.319 174.700 -0.285 0.000 1.055 132 T CA -0.812 61.184 62.100 -0.172 0.000 1.009 132 T CB 1.349 70.198 68.868 -0.031 0.000 1.118 132 T HN 0.088 nan 8.240 nan 0.000 0.497 133 W N 0.291 121.645 121.300 0.091 0.000 2.689 133 W HA 0.580 5.234 4.660 -0.010 0.000 0.340 133 W C -0.357 176.202 176.519 0.067 0.000 1.060 133 W CA -0.773 56.637 57.345 0.109 0.000 1.218 133 W CB 2.052 31.605 29.460 0.156 0.000 1.410 133 W HN 0.600 nan 8.180 nan 0.000 0.528 134 T N 2.567 117.314 114.554 0.322 0.000 2.788 134 T HA 0.617 4.961 4.350 -0.009 0.000 0.296 134 T C -0.143 174.634 174.700 0.128 0.000 1.009 134 T CA -0.443 61.765 62.100 0.179 0.000 0.949 134 T CB 0.557 69.506 68.868 0.135 0.000 0.946 134 T HN 0.487 nan 8.240 nan 0.000 0.453 135 A N 2.208 125.046 122.820 0.030 0.000 2.306 135 A HA 0.771 5.086 4.320 -0.009 0.000 0.314 135 A C 1.076 178.612 177.584 -0.080 0.000 1.164 135 A CA -0.678 51.289 52.037 -0.118 0.000 0.822 135 A CB 0.597 19.467 19.000 -0.217 0.000 1.130 135 A HN 0.928 nan 8.150 nan 0.000 0.496 136 A N 1.473 124.231 122.820 -0.104 0.000 2.348 136 A HA 0.502 4.816 4.320 -0.009 0.000 0.224 136 A C 0.230 177.815 177.584 0.001 0.000 1.227 136 A CA 0.972 53.002 52.037 -0.011 0.000 0.885 136 A CB -0.259 18.774 19.000 0.054 0.000 0.933 136 A HN 1.001 nan 8.150 nan 0.000 0.506 137 D N -4.017 116.346 120.400 -0.062 0.000 3.010 137 D HA 0.093 4.727 4.640 -0.009 0.000 0.353 137 D C 0.420 176.636 176.300 -0.139 0.000 1.415 137 D CA -0.595 53.382 54.000 -0.037 0.000 0.864 137 D CB -0.365 40.484 40.800 0.082 0.000 1.445 137 D HN -0.156 nan 8.370 nan 0.000 0.516 138 M N -0.163 119.357 119.600 -0.133 0.000 2.394 138 M HA 0.091 4.565 4.480 -0.009 0.000 0.264 138 M C 1.807 177.898 176.300 -0.349 0.000 1.073 138 M CA 1.517 56.687 55.300 -0.217 0.000 1.111 138 M CB -0.383 32.121 32.600 -0.160 0.000 1.401 138 M HN 0.610 nan 8.290 nan 0.000 0.448 139 A N 0.389 122.980 122.820 -0.382 0.000 1.872 139 A HA 0.041 4.356 4.320 -0.009 0.000 0.214 139 A C 2.327 179.680 177.584 -0.385 0.000 1.187 139 A CA 1.615 53.356 52.037 -0.493 0.000 0.614 139 A CB -0.778 17.710 19.000 -0.854 0.000 0.826 139 A HN 0.453 nan 8.150 nan 0.000 0.442 140 A N -0.771 121.785 122.820 -0.440 0.000 2.019 140 A HA -0.022 4.293 4.320 -0.009 0.000 0.219 140 A C 1.959 179.134 177.584 -0.681 0.000 1.164 140 A CA 1.513 53.000 52.037 -0.918 0.000 0.644 140 A CB -0.423 17.941 19.000 -1.059 0.000 0.805 140 A HN 0.391 nan 8.150 nan 0.000 0.449 141 L N -0.213 120.679 121.223 -0.552 0.000 2.201 141 L HA -0.034 4.301 4.340 -0.009 0.000 0.212 141 L C 2.199 178.539 176.870 -0.883 0.000 1.105 141 L CA 1.290 55.763 54.840 -0.611 0.000 0.775 141 L CB -0.895 40.870 42.059 -0.490 0.000 0.913 141 L HN 0.439 nan 8.230 nan 0.000 0.440 142 I N -1.411 118.700 120.570 -0.766 0.000 2.233 142 I HA -0.249 3.915 4.170 -0.009 0.000 0.243 142 I C 2.236 177.989 176.117 -0.607 0.000 1.093 142 I CA 1.102 61.955 61.300 -0.744 0.000 1.380 142 I CB -0.521 36.891 38.000 -0.980 0.000 1.067 142 I HN 0.142 nan 8.210 nan 0.000 0.413 143 T N 0.734 114.926 114.554 -0.604 0.000 2.684 143 T HA -0.253 4.091 4.350 -0.009 0.000 0.267 143 T C 1.936 176.088 174.700 -0.913 0.000 1.036 143 T CA 1.662 63.311 62.100 -0.751 0.000 1.148 143 T CB -0.205 68.163 68.868 -0.834 0.000 0.863 143 T HN 0.279 nan 8.240 nan 0.000 0.436 144 K N 0.185 120.146 120.400 -0.731 0.000 2.032 144 K HA -0.174 4.141 4.320 -0.009 0.000 0.209 144 K C 2.063 178.569 176.600 -0.157 0.000 1.048 144 K CA 1.658 57.662 56.287 -0.471 0.000 0.927 144 K CB -0.211 32.124 32.500 -0.275 0.000 0.712 144 K HN 0.614 nan 8.250 nan 0.000 0.441 145 H N -0.514 118.406 119.070 -0.250 0.000 2.423 145 H HA -0.045 4.505 4.556 -0.009 0.000 0.297 145 H C 1.962 177.227 175.328 -0.105 0.000 1.075 145 H CA 0.979 56.942 56.048 -0.143 0.000 1.342 145 H CB 0.234 29.911 29.762 -0.141 0.000 1.395 145 H HN 0.180 nan 8.280 nan 0.000 0.530 146 K N 0.206 120.574 120.400 -0.053 0.000 2.025 146 K HA -0.146 4.169 4.320 -0.009 0.000 0.207 146 K C 1.762 178.437 176.600 0.125 0.000 1.049 146 K CA 1.052 57.333 56.287 -0.010 0.000 0.933 146 K CB 0.018 32.466 32.500 -0.086 0.000 0.714 146 K HN 0.277 nan 8.250 nan 0.000 0.438 147 W N 1.963 123.165 121.300 -0.163 0.000 2.374 147 W HA -0.108 4.546 4.660 -0.010 0.000 0.288 147 W C 1.638 178.135 176.519 -0.036 0.000 1.218 147 W CA 0.845 58.078 57.345 -0.186 0.000 1.245 147 W CB -0.591 28.560 29.460 -0.516 0.000 1.126 147 W HN 0.241 nan 8.180 nan 0.000 0.545 148 E N -0.561 119.764 120.200 0.209 0.000 2.107 148 E HA -0.180 4.164 4.350 -0.009 0.000 0.191 148 E C 2.138 178.813 176.600 0.126 0.000 0.982 148 E CA 0.827 57.341 56.400 0.190 0.000 0.809 148 E CB -0.293 29.501 29.700 0.156 0.000 0.756 148 E HN 0.150 nan 8.360 nan 0.000 0.459 149 Q N 0.148 120.007 119.800 0.097 0.000 2.124 149 Q HA -0.114 4.220 4.340 -0.009 0.000 0.202 149 Q C 2.036 178.082 176.000 0.075 0.000 0.977 149 Q CA 1.511 57.355 55.803 0.068 0.000 0.850 149 Q CB -0.143 28.627 28.738 0.052 0.000 0.901 149 Q HN 0.256 nan 8.270 nan 0.000 0.429 150 A N -0.607 122.274 122.820 0.102 0.000 2.178 150 A HA 0.322 4.636 4.320 -0.009 0.000 0.211 150 A C 1.290 178.920 177.584 0.076 0.000 1.157 150 A CA 0.886 52.974 52.037 0.084 0.000 0.780 150 A CB -0.029 19.029 19.000 0.096 0.000 0.828 150 A HN 0.391 nan 8.150 nan 0.000 0.476 151 G N 0.222 109.085 108.800 0.105 0.000 2.289 151 G HA2 -0.269 3.685 3.960 -0.009 0.000 0.280 151 G HA3 -0.269 3.685 3.960 -0.009 0.000 0.280 151 G C 0.446 175.408 174.900 0.103 0.000 1.089 151 G CA 0.889 46.053 45.100 0.107 0.000 0.939 151 G HN 0.582 nan 8.290 nan 0.000 0.499 152 E N 0.304 120.580 120.200 0.126 0.000 2.046 152 E HA 0.205 4.550 4.350 -0.009 0.000 0.190 152 E C 2.753 179.485 176.600 0.220 0.000 0.982 152 E CA 2.166 58.596 56.400 0.050 0.000 0.800 152 E CB -0.565 28.963 29.700 -0.287 0.000 0.756 152 E HN 1.037 nan 8.360 nan 0.000 0.449 153 A N 0.694 123.780 122.820 0.443 0.000 1.892 153 A HA -0.283 4.031 4.320 -0.009 0.000 0.218 153 A C 2.122 179.741 177.584 0.060 0.000 1.188 153 A CA 2.176 54.318 52.037 0.176 0.000 0.631 153 A CB -0.913 18.088 19.000 0.002 0.000 0.822 153 A HN 0.326 nan 8.150 nan 0.000 0.447 154 E N -0.719 119.529 120.200 0.079 0.000 2.058 154 E HA -0.199 4.146 4.350 -0.009 0.000 0.194 154 E C 2.181 178.814 176.600 0.056 0.000 0.997 154 E CA 1.522 57.953 56.400 0.051 0.000 0.801 154 E CB -0.281 29.451 29.700 0.053 0.000 0.746 154 E HN 0.636 nan 8.360 nan 0.000 0.450 155 R N 0.097 120.635 120.500 0.064 0.000 2.082 155 R HA -0.172 4.163 4.340 -0.009 0.000 0.234 155 R C 2.197 178.553 176.300 0.092 0.000 1.136 155 R CA 1.326 57.465 56.100 0.063 0.000 0.935 155 R CB -0.514 29.806 30.300 0.033 0.000 0.842 155 R HN 0.161 nan 8.270 nan 0.000 0.430 156 L N 1.558 122.832 121.223 0.086 0.000 1.990 156 L HA -0.235 4.099 4.340 -0.009 0.000 0.213 156 L C 2.728 179.691 176.870 0.156 0.000 1.072 156 L CA 1.844 56.758 54.840 0.124 0.000 0.755 156 L CB -0.682 41.435 42.059 0.098 0.000 0.889 156 L HN 0.212 nan 8.230 nan 0.000 0.432 157 R N -0.714 119.830 120.500 0.073 0.000 2.117 157 R HA -0.214 4.120 4.340 -0.009 0.000 0.243 157 R C 2.031 178.372 176.300 0.068 0.000 1.143 157 R CA 1.588 57.716 56.100 0.046 0.000 0.968 157 R CB -0.434 29.867 30.300 0.003 0.000 0.863 157 R HN 0.499 nan 8.270 nan 0.000 0.444 158 A N -0.294 122.579 122.820 0.088 0.000 1.898 158 A HA -0.212 4.102 4.320 -0.009 0.000 0.216 158 A C 2.034 179.690 177.584 0.120 0.000 1.181 158 A CA 1.335 53.423 52.037 0.085 0.000 0.620 158 A CB -0.783 18.267 19.000 0.084 0.000 0.819 158 A HN 0.581 nan 8.150 nan 0.000 0.442 159 Y N 0.219 120.550 120.300 0.051 0.000 2.263 159 Y HA -0.038 4.506 4.550 -0.010 0.000 0.292 159 Y C 1.838 177.795 175.900 0.095 0.000 1.130 159 Y CA 1.608 59.756 58.100 0.079 0.000 1.179 159 Y CB -0.189 38.321 38.460 0.084 0.000 0.998 159 Y HN 0.179 nan 8.280 nan 0.000 0.532 160 L N 0.023 121.303 121.223 0.095 0.000 2.156 160 L HA -0.129 4.205 4.340 -0.009 0.000 0.208 160 L C 1.894 178.732 176.870 -0.054 0.000 1.095 160 L CA 1.562 56.410 54.840 0.014 0.000 0.770 160 L CB -0.295 41.842 42.059 0.130 0.000 0.914 160 L HN 0.304 nan 8.230 nan 0.000 0.439 161 E N -0.981 119.199 120.200 -0.034 0.000 2.415 161 E HA 0.035 4.379 4.350 -0.009 0.000 0.197 161 E C 1.645 178.213 176.600 -0.054 0.000 1.007 161 E CA 0.435 56.814 56.400 -0.036 0.000 0.890 161 E CB 0.345 30.034 29.700 -0.019 0.000 0.891 161 E HN 0.471 nan 8.360 nan 0.000 0.496 162 G N 0.617 109.375 108.800 -0.069 0.000 2.601 162 G HA2 -0.075 3.880 3.960 -0.009 0.000 0.214 162 G HA3 -0.075 3.880 3.960 -0.009 0.000 0.214 162 G C 1.350 176.184 174.900 -0.111 0.000 2.067 162 G CA 0.488 45.547 45.100 -0.067 0.000 0.774 162 G HN 0.023 nan 8.290 nan 0.000 0.729 163 T N 0.635 115.119 114.554 -0.115 0.000 2.565 163 T HA -0.317 4.027 4.350 -0.009 0.000 0.265 163 T C 2.289 176.915 174.700 -0.122 0.000 1.082 163 T CA 1.854 63.910 62.100 -0.073 0.000 1.173 163 T CB -0.965 67.928 68.868 0.042 0.000 0.864 163 T HN 0.378 nan 8.240 nan 0.000 0.425 164 c N 1.123 119.405 118.600 -0.530 0.000 2.391 164 c HA -0.109 4.455 4.570 -0.009 0.000 0.276 164 c C 2.834 176.919 174.090 -0.009 0.000 1.217 164 c CA 1.005 57.171 56.329 -0.270 0.000 1.766 164 c CB -1.367 40.930 42.510 -0.355 0.000 2.046 164 c HN 0.439 nan 8.230 nan 0.000 0.475 165 V N 0.571 120.447 119.914 -0.064 0.000 2.307 165 V HA -0.196 3.918 4.120 -0.009 0.000 0.245 165 V C 2.387 178.451 176.094 -0.049 0.000 1.045 165 V CA 2.482 64.765 62.300 -0.027 0.000 1.024 165 V CB -0.748 31.048 31.823 -0.045 0.000 0.651 165 V HN 0.614 nan 8.190 nan 0.000 0.449 166 E N -1.241 118.892 120.200 -0.111 0.000 2.106 166 E HA -0.229 4.116 4.350 -0.009 0.000 0.192 166 E C 2.054 178.461 176.600 -0.322 0.000 0.984 166 E CA 1.499 57.764 56.400 -0.225 0.000 0.806 166 E CB -0.232 29.287 29.700 -0.301 0.000 0.750 166 E HN 0.706 nan 8.360 nan 0.000 0.458 167 W N 0.966 122.147 121.300 -0.198 0.000 2.358 167 W HA -0.137 4.518 4.660 -0.009 0.000 0.303 167 W C 2.235 178.424 176.519 -0.551 0.000 1.208 167 W CA 0.209 57.298 57.345 -0.427 0.000 1.274 167 W CB -0.384 28.900 29.460 -0.294 0.000 1.138 167 W HN 0.114 nan 8.180 nan 0.000 0.515 168 L N 1.383 122.641 121.223 0.059 0.000 2.012 168 L HA -0.202 4.132 4.340 -0.009 0.000 0.210 168 L C 2.585 179.449 176.870 -0.009 0.000 1.073 168 L CA 2.241 57.150 54.840 0.115 0.000 0.748 168 L CB -1.045 41.100 42.059 0.144 0.000 0.891 168 L HN 0.031 nan 8.230 nan 0.000 0.431 169 R N -0.448 120.013 120.500 -0.067 0.000 2.096 169 R HA -0.250 4.084 4.340 -0.009 0.000 0.240 169 R C 2.588 178.817 176.300 -0.119 0.000 1.139 169 R CA 2.092 58.137 56.100 -0.093 0.000 0.952 169 R CB -0.466 29.769 30.300 -0.108 0.000 0.854 169 R HN 0.468 nan 8.270 nan 0.000 0.436 170 R N -0.834 119.560 120.500 -0.177 0.000 2.073 170 R HA -0.180 4.154 4.340 -0.009 0.000 0.234 170 R C 1.957 178.247 176.300 -0.017 0.000 1.134 170 R CA 1.812 57.822 56.100 -0.149 0.000 0.952 170 R CB -0.460 29.689 30.300 -0.252 0.000 0.850 170 R HN 0.304 nan 8.270 nan 0.000 0.433 171 Y N 1.016 121.345 120.300 0.048 0.000 2.207 171 Y HA -0.183 4.362 4.550 -0.008 0.000 0.287 171 Y C 2.141 177.878 175.900 -0.271 0.000 1.156 171 Y CA 0.970 59.062 58.100 -0.014 0.000 1.182 171 Y CB -0.554 37.875 38.460 -0.052 0.000 0.979 171 Y HN 0.086 nan 8.280 nan 0.000 0.521 172 L N -0.227 120.924 121.223 -0.120 0.000 2.072 172 L HA -0.192 4.143 4.340 -0.009 0.000 0.205 172 L C 2.498 179.218 176.870 -0.249 0.000 1.079 172 L CA 1.504 56.172 54.840 -0.286 0.000 0.752 172 L CB -0.522 41.371 42.059 -0.278 0.000 0.906 172 L HN 0.068 nan 8.230 nan 0.000 0.436 173 K N 0.044 120.355 120.400 -0.148 0.000 2.152 173 K HA -0.210 4.104 4.320 -0.009 0.000 0.206 173 K C 1.944 178.482 176.600 -0.104 0.000 1.048 173 K CA 1.413 57.633 56.287 -0.112 0.000 0.933 173 K CB 0.044 32.497 32.500 -0.079 0.000 0.721 173 K HN 0.262 nan 8.250 nan 0.000 0.447 174 N N -0.265 118.380 118.700 -0.090 0.000 2.132 174 N HA -0.053 4.682 4.740 -0.009 0.000 0.187 174 N C 1.163 176.577 175.510 -0.159 0.000 1.038 174 N CA 1.621 54.659 53.050 -0.021 0.000 0.846 174 N CB -0.114 38.487 38.487 0.191 0.000 1.012 174 N HN 0.299 nan 8.380 nan 0.000 0.429 175 G N 0.513 108.951 108.800 -0.604 0.000 4.291 175 G HA2 0.048 4.002 3.960 -0.009 0.000 0.304 175 G HA3 0.048 4.002 3.960 -0.009 0.000 0.304 175 G C 0.791 175.192 174.900 -0.831 0.000 1.264 175 G CA -0.256 44.233 45.100 -1.018 0.000 1.039 175 G HN 0.401 nan 8.290 nan 0.000 0.578 176 N N 0.585 119.004 118.700 -0.467 0.000 2.188 176 N HA -0.044 4.690 4.740 -0.009 0.000 0.184 176 N C 2.205 177.590 175.510 -0.207 0.000 1.018 176 N CA 1.512 54.367 53.050 -0.325 0.000 0.858 176 N CB -0.095 38.255 38.487 -0.228 0.000 0.989 176 N HN 0.156 nan 8.380 nan 0.000 0.426 177 A N 0.179 122.903 122.820 -0.161 0.000 1.892 177 A HA -0.176 4.138 4.320 -0.009 0.000 0.218 177 A C 2.318 179.866 177.584 -0.061 0.000 1.188 177 A CA 2.322 54.311 52.037 -0.080 0.000 0.631 177 A CB -1.501 17.471 19.000 -0.045 0.000 0.822 177 A HN 0.487 nan 8.150 nan 0.000 0.447 178 T N 0.189 114.688 114.554 -0.093 0.000 2.857 178 T HA 0.009 4.353 4.350 -0.009 0.000 0.266 178 T C 1.700 176.416 174.700 0.028 0.000 1.048 178 T CA 1.295 63.397 62.100 0.002 0.000 1.139 178 T CB -0.313 68.632 68.868 0.128 0.000 0.874 178 T HN 0.326 nan 8.240 nan 0.000 0.455 179 L N 0.549 121.736 121.223 -0.061 0.000 2.376 179 L HA 0.118 4.452 4.340 -0.009 0.000 0.219 179 L C 2.166 179.092 176.870 0.093 0.000 1.133 179 L CA 0.550 55.410 54.840 0.033 0.000 0.816 179 L CB -0.533 41.476 42.059 -0.084 0.000 0.933 179 L HN 0.251 nan 8.230 nan 0.000 0.449 180 L N -0.475 120.782 121.223 0.056 0.000 2.291 180 L HA -0.100 4.234 4.340 -0.009 0.000 0.214 180 L C 1.500 178.452 176.870 0.136 0.000 1.120 180 L CA 0.114 55.007 54.840 0.089 0.000 0.799 180 L CB -0.497 41.594 42.059 0.054 0.000 0.925 180 L HN 0.255 nan 8.230 nan 0.000 0.446 181 R N 2.344 122.926 120.500 0.136 0.000 2.695 181 R HA -0.105 4.230 4.340 -0.009 0.000 0.304 181 R C -0.479 175.986 176.300 0.274 0.000 0.836 181 R CA 0.746 56.935 56.100 0.149 0.000 1.135 181 R CB -0.103 30.236 30.300 0.066 0.000 0.882 181 R HN 0.195 nan 8.270 nan 0.000 0.413 182 T N 0.918 115.618 114.554 0.242 0.000 2.863 182 T HA 0.353 4.698 4.350 -0.009 0.000 0.285 182 T C -0.896 173.969 174.700 0.276 0.000 1.009 182 T CA -1.124 61.177 62.100 0.335 0.000 0.989 182 T CB 2.177 71.219 68.868 0.290 0.000 1.004 182 T HN 0.427 nan 8.240 nan 0.000 0.455 183 D N 2.499 123.102 120.400 0.338 0.000 2.481 183 D HA 0.355 4.989 4.640 -0.009 0.000 0.246 183 D C 0.104 176.510 176.300 0.177 0.000 1.109 183 D CA -0.285 53.849 54.000 0.224 0.000 0.845 183 D CB 1.838 42.764 40.800 0.210 0.000 1.160 183 D HN 0.768 nan 8.370 nan 0.000 0.534 184 S N 2.552 118.326 115.700 0.123 0.000 2.549 184 S HA 0.276 4.741 4.470 -0.009 0.000 0.286 184 S C -2.292 172.326 174.600 0.031 0.000 1.314 184 S CA -1.054 57.181 58.200 0.058 0.000 1.062 184 S CB 0.663 63.907 63.200 0.074 0.000 0.865 184 S HN 0.219 nan 8.310 nan 0.000 0.498 185 P HA 0.263 nan 4.420 nan 0.000 0.276 185 P C -1.035 176.307 177.300 0.070 0.000 1.235 185 P CA -0.437 62.688 63.100 0.042 0.000 0.772 185 P CB 0.387 31.974 31.700 -0.190 0.000 0.871 186 K N 2.200 122.681 120.400 0.136 0.000 2.234 186 K HA 0.625 4.939 4.320 -0.009 0.000 0.277 186 K C -0.005 176.697 176.600 0.170 0.000 1.038 186 K CA -0.488 55.871 56.287 0.120 0.000 0.888 186 K CB 1.260 33.824 32.500 0.108 0.000 1.091 186 K HN 0.455 nan 8.250 nan 0.000 0.467 187 A N 3.306 126.209 122.820 0.138 0.000 2.355 187 A HA 0.592 4.906 4.320 -0.009 0.000 0.324 187 A C -1.056 176.667 177.584 0.231 0.000 1.117 187 A CA -0.654 51.482 52.037 0.165 0.000 0.785 187 A CB 0.675 19.707 19.000 0.054 0.000 1.254 187 A HN 0.910 nan 8.150 nan 0.000 0.453 188 H N -0.728 118.454 119.070 0.187 0.000 3.008 188 H HA 0.728 5.278 4.556 -0.010 0.000 0.354 188 H C -2.163 173.360 175.328 0.326 0.000 1.252 188 H CA -0.970 55.193 56.048 0.192 0.000 1.117 188 H CB 1.028 30.866 29.762 0.127 0.000 1.857 188 H HN 0.422 nan 8.280 nan 0.000 0.547 189 V N 1.519 121.623 119.914 0.317 0.000 2.495 189 V HA 0.343 4.457 4.120 -0.009 0.000 0.298 189 V C 0.305 176.705 176.094 0.510 0.000 1.031 189 V CA -0.533 61.987 62.300 0.367 0.000 0.871 189 V CB 1.572 33.662 31.823 0.445 0.000 0.988 189 V HN 0.924 nan 8.190 nan 0.000 0.432 190 T N 2.845 117.580 114.554 0.301 0.000 2.855 190 T HA 0.503 4.848 4.350 -0.009 0.000 0.281 190 T C -0.951 173.477 174.700 -0.453 0.000 1.007 190 T CA -0.337 61.825 62.100 0.104 0.000 1.009 190 T CB 0.661 69.676 68.868 0.244 0.000 0.983 190 T HN 0.839 nan 8.240 nan 0.000 0.455 191 H N 2.608 121.170 119.070 -0.847 0.000 2.458 191 H HA 0.498 5.048 4.556 -0.010 0.000 0.330 191 H C -0.573 174.283 175.328 -0.787 0.000 1.111 191 H CA -0.633 54.815 56.048 -1.000 0.000 1.245 191 H CB 0.506 29.467 29.762 -1.335 0.000 1.456 191 H HN 0.529 nan 8.280 nan 0.000 0.488 192 H N 2.301 121.311 119.070 -0.100 0.000 2.744 192 H HA 0.156 4.706 4.556 -0.009 0.000 0.339 192 H C -0.476 174.857 175.328 0.008 0.000 1.004 192 H CA -0.795 55.232 56.048 -0.034 0.000 1.257 192 H CB 1.582 31.278 29.762 -0.110 0.000 1.552 192 H HN 0.724 nan 8.280 nan 0.000 0.522 193 S N 3.922 119.712 115.700 0.151 0.000 2.564 193 S HA 0.450 4.914 4.470 -0.009 0.000 0.278 193 S C 0.452 175.072 174.600 0.033 0.000 1.333 193 S CA -0.639 57.606 58.200 0.076 0.000 1.048 193 S CB 1.556 64.782 63.200 0.044 0.000 0.900 193 S HN 0.515 nan 8.310 nan 0.000 0.505 194 R N 1.422 121.925 120.500 0.004 0.000 2.919 194 R HA 0.575 4.909 4.340 -0.009 0.000 0.260 194 R C -2.384 173.907 176.300 -0.015 0.000 1.067 194 R CA -2.114 53.975 56.100 -0.018 0.000 1.003 194 R CB 0.635 30.910 30.300 -0.042 0.000 1.192 194 R HN 0.462 nan 8.270 nan 0.000 0.488 195 P HA 0.052 nan 4.420 nan 0.000 0.317 195 P C -0.271 177.018 177.300 -0.018 0.000 1.316 195 P CA -0.135 62.956 63.100 -0.016 0.000 0.744 195 P CB 0.335 32.025 31.700 -0.016 0.000 1.521 196 E N -1.495 118.696 120.200 -0.016 0.000 3.673 196 E HA -0.323 4.022 4.350 -0.009 0.000 0.332 196 E C 0.837 177.428 176.600 -0.015 0.000 1.360 196 E CA 2.187 58.577 56.400 -0.017 0.000 1.757 196 E CB -1.595 28.092 29.700 -0.022 0.000 1.646 196 E HN 0.636 nan 8.360 nan 0.000 0.353 197 D N -1.778 118.610 120.400 -0.019 0.000 1.943 197 D HA 0.017 4.651 4.640 -0.009 0.000 0.555 197 D C -0.614 175.672 176.300 -0.023 0.000 0.861 197 D CA 0.095 54.085 54.000 -0.016 0.000 1.048 197 D CB 0.436 41.228 40.800 -0.014 0.000 1.518 197 D HN 0.027 nan 8.370 nan 0.000 0.494 198 K N 1.192 121.568 120.400 -0.039 0.000 2.138 198 K HA 0.421 4.736 4.320 -0.009 0.000 0.251 198 K C 0.543 177.098 176.600 -0.076 0.000 1.015 198 K CA -0.291 55.957 56.287 -0.065 0.000 0.917 198 K CB 1.656 34.106 32.500 -0.083 0.000 1.021 198 K HN 0.041 nan 8.250 nan 0.000 0.485 199 V N -2.734 117.104 119.914 -0.128 0.000 2.962 199 V HA 0.648 4.762 4.120 -0.009 0.000 0.313 199 V C -0.403 175.512 176.094 -0.299 0.000 1.099 199 V CA -1.000 61.199 62.300 -0.169 0.000 0.971 199 V CB 1.721 33.465 31.823 -0.131 0.000 1.028 199 V HN 0.874 nan 8.190 nan 0.000 0.430 200 T N 1.234 115.604 114.554 -0.305 0.000 2.809 200 T HA 0.794 5.138 4.350 -0.009 0.000 0.284 200 T C -0.785 173.638 174.700 -0.461 0.000 0.992 200 T CA -0.532 61.344 62.100 -0.373 0.000 0.957 200 T CB 0.998 69.718 68.868 -0.247 0.000 0.942 200 T HN 0.688 nan 8.240 nan 0.000 0.439 201 L N 2.766 123.616 121.223 -0.622 0.000 2.325 201 L HA 0.667 5.001 4.340 -0.009 0.000 0.279 201 L C 0.528 177.193 176.870 -0.341 0.000 1.054 201 L CA -0.804 53.694 54.840 -0.569 0.000 0.804 201 L CB 1.149 42.840 42.059 -0.614 0.000 1.200 201 L HN 0.674 nan 8.230 nan 0.000 0.436 202 R N 1.891 122.310 120.500 -0.134 0.000 2.439 202 R HA 0.494 4.828 4.340 -0.009 0.000 0.310 202 R C -1.432 174.892 176.300 0.040 0.000 0.955 202 R CA -0.463 55.575 56.100 -0.103 0.000 0.853 202 R CB 1.353 31.424 30.300 -0.381 0.000 1.171 202 R HN 0.787 nan 8.270 nan 0.000 0.449 203 c N 6.719 125.465 118.600 0.243 0.000 2.303 203 c HA 0.498 5.062 4.570 -0.009 0.000 0.341 203 c C -0.791 173.288 174.090 -0.018 0.000 1.244 203 c CA -0.624 55.789 56.329 0.139 0.000 1.765 203 c CB -0.755 41.759 42.510 0.006 0.000 2.379 203 c HN 0.862 nan 8.230 nan 0.000 0.530 204 W N 4.177 125.442 121.300 -0.059 0.000 2.496 204 W HA 0.596 5.250 4.660 -0.010 0.000 0.327 204 W C 0.024 176.580 176.519 0.062 0.000 1.086 204 W CA -0.483 56.869 57.345 0.012 0.000 1.222 204 W CB 1.250 30.577 29.460 -0.222 0.000 1.304 204 W HN 0.859 nan 8.180 nan 0.000 0.547 205 A N 4.447 127.520 122.820 0.423 0.000 2.340 205 A HA 0.798 5.113 4.320 -0.009 0.000 0.297 205 A C -1.376 176.562 177.584 0.589 0.000 1.195 205 A CA -0.600 51.642 52.037 0.342 0.000 0.769 205 A CB 0.345 19.389 19.000 0.072 0.000 1.163 205 A HN 0.668 nan 8.150 nan 0.000 0.472 206 L N 1.523 123.037 121.223 0.485 0.000 2.362 206 L HA 0.717 5.052 4.340 -0.009 0.000 0.271 206 L C 1.067 178.125 176.870 0.313 0.000 1.002 206 L CA -0.416 54.662 54.840 0.398 0.000 0.818 206 L CB 2.024 44.259 42.059 0.293 0.000 1.298 206 L HN 1.183 nan 8.230 nan 0.000 0.420 207 G N 2.368 111.266 108.800 0.164 0.000 2.272 207 G HA2 -0.286 3.669 3.960 -0.009 0.000 0.280 207 G HA3 -0.286 3.669 3.960 -0.009 0.000 0.280 207 G C -0.477 174.507 174.900 0.142 0.000 1.067 207 G CA 0.429 45.580 45.100 0.084 0.000 0.902 207 G HN 0.583 nan 8.290 nan 0.000 0.500 208 F N -1.604 118.411 119.950 0.108 0.000 2.523 208 F HA 0.899 5.421 4.527 -0.008 0.000 0.329 208 F C -0.353 175.623 175.800 0.294 0.000 1.061 208 F CA -2.693 55.337 58.000 0.048 0.000 0.967 208 F CB 1.500 40.361 39.000 -0.231 0.000 1.218 208 F HN 0.161 nan 8.300 nan 0.000 0.480 209 Y N 2.514 123.029 120.300 0.358 0.000 2.480 209 Y HA 0.467 5.011 4.550 -0.010 0.000 0.329 209 Y C -2.817 173.383 175.900 0.500 0.000 1.127 209 Y CA -2.165 56.191 58.100 0.426 0.000 1.037 209 Y CB 2.464 41.090 38.460 0.276 0.000 1.320 209 Y HN 0.519 nan 8.280 nan 0.000 0.446 210 P HA 0.178 nan 4.420 nan 0.000 0.293 210 P C -0.138 177.130 177.300 -0.054 0.000 1.298 210 P CA 0.458 63.245 63.100 -0.521 0.000 0.757 210 P CB 0.782 32.218 31.700 -0.441 0.000 1.262 211 A N -1.282 121.260 122.820 -0.464 0.000 2.014 211 A HA -0.051 4.263 4.320 -0.009 0.000 0.218 211 A C 0.756 178.342 177.584 0.003 0.000 1.163 211 A CA 0.881 52.627 52.037 -0.485 0.000 0.652 211 A CB -1.190 17.074 19.000 -1.226 0.000 0.808 211 A HN 0.419 nan 8.150 nan 0.000 0.449 212 D N 0.033 120.393 120.400 -0.066 0.000 2.520 212 D HA 0.313 4.947 4.640 -0.009 0.000 0.243 212 D C -0.449 175.871 176.300 0.033 0.000 1.160 212 D CA 1.091 55.064 54.000 -0.045 0.000 0.877 212 D CB 0.520 41.254 40.800 -0.111 0.000 1.150 212 D HN 0.391 nan 8.370 nan 0.000 0.494 213 I N 0.838 121.418 120.570 0.016 0.000 3.066 213 I HA 0.236 4.400 4.170 -0.009 0.000 0.307 213 I C -1.148 174.959 176.117 -0.017 0.000 1.366 213 I CA -0.378 60.908 61.300 -0.023 0.000 0.972 213 I CB 2.373 40.213 38.000 -0.268 0.000 1.307 213 I HN 0.121 nan 8.210 nan 0.000 0.470 214 T N 5.303 119.871 114.554 0.024 0.000 2.971 214 T HA 0.573 4.917 4.350 -0.009 0.000 0.304 214 T C -1.105 173.678 174.700 0.139 0.000 1.038 214 T CA -0.440 61.701 62.100 0.067 0.000 1.007 214 T CB 1.423 70.314 68.868 0.038 0.000 1.055 214 T HN 0.258 nan 8.240 nan 0.000 0.451 215 L N 3.518 124.789 121.223 0.080 0.000 2.362 215 L HA 0.775 5.109 4.340 -0.009 0.000 0.275 215 L C 0.126 177.047 176.870 0.085 0.000 0.998 215 L CA -0.891 53.985 54.840 0.059 0.000 0.820 215 L CB 2.074 44.135 42.059 0.004 0.000 1.270 215 L HN 0.789 nan 8.230 nan 0.000 0.415 216 T N -2.138 112.467 114.554 0.085 0.000 2.916 216 T HA 0.536 4.880 4.350 -0.009 0.000 0.298 216 T C -1.336 173.385 174.700 0.034 0.000 1.031 216 T CA -0.645 61.528 62.100 0.121 0.000 0.993 216 T CB 1.310 70.285 68.868 0.178 0.000 1.045 216 T HN 0.401 nan 8.240 nan 0.000 0.454 217 W N 2.207 123.607 121.300 0.166 0.000 2.478 217 W HA 0.566 5.220 4.660 -0.010 0.000 0.318 217 W C -0.076 176.559 176.519 0.194 0.000 1.062 217 W CA -0.488 56.975 57.345 0.196 0.000 1.210 217 W CB 1.779 31.342 29.460 0.171 0.000 1.325 217 W HN 0.907 nan 8.180 nan 0.000 0.496 218 Q N 2.484 122.586 119.800 0.504 0.000 2.331 218 Q HA 0.547 4.881 4.340 -0.009 0.000 0.272 218 Q C -1.461 174.663 176.000 0.206 0.000 1.062 218 Q CA -1.302 54.678 55.803 0.294 0.000 0.806 218 Q CB 2.188 31.027 28.738 0.169 0.000 1.312 218 Q HN 0.412 nan 8.270 nan 0.000 0.431 219 L N 4.676 125.904 121.223 0.009 0.000 2.334 219 L HA 0.184 4.518 4.340 -0.009 0.000 0.286 219 L C 0.477 177.302 176.870 -0.075 0.000 1.108 219 L CA 0.805 55.489 54.840 -0.261 0.000 0.875 219 L CB -0.547 41.302 42.059 -0.350 0.000 1.246 219 L HN 0.949 nan 8.230 nan 0.000 0.439 220 N N 2.717 121.406 118.700 -0.018 0.000 2.717 220 N HA -0.289 4.445 4.740 -0.009 0.000 0.248 220 N C 0.616 176.146 175.510 0.033 0.000 1.099 220 N CA 1.428 54.492 53.050 0.023 0.000 0.843 220 N CB -1.350 37.152 38.487 0.026 0.000 1.155 220 N HN 0.865 nan 8.380 nan 0.000 0.580 221 G N -0.493 108.329 108.800 0.036 0.000 3.847 221 G HA2 -0.061 3.893 3.960 -0.009 0.000 0.189 221 G HA3 -0.061 3.893 3.960 -0.009 0.000 0.189 221 G C -0.459 174.450 174.900 0.015 0.000 0.907 221 G CA 0.312 45.427 45.100 0.025 0.000 0.893 221 G HN 0.621 nan 8.290 nan 0.000 0.379 222 E N 2.334 122.546 120.200 0.020 0.000 2.134 222 E HA 0.506 4.850 4.350 -0.009 0.000 0.278 222 E C 0.207 176.837 176.600 0.050 0.000 0.959 222 E CA -0.673 55.741 56.400 0.023 0.000 0.783 222 E CB 0.507 30.218 29.700 0.019 0.000 1.095 222 E HN 0.555 nan 8.360 nan 0.000 0.399 223 E N 3.840 124.070 120.200 0.051 0.000 2.313 223 E HA 0.275 4.620 4.350 -0.009 0.000 0.276 223 E C -0.733 175.932 176.600 0.109 0.000 1.031 223 E CA -0.682 55.775 56.400 0.094 0.000 0.857 223 E CB 0.748 30.485 29.700 0.062 0.000 1.040 223 E HN 0.352 nan 8.360 nan 0.000 0.408 224 L N 3.955 125.281 121.223 0.172 0.000 2.268 224 L HA 0.189 4.523 4.340 -0.009 0.000 0.289 224 L C 0.291 177.240 176.870 0.131 0.000 1.064 224 L CA -0.172 54.759 54.840 0.151 0.000 0.824 224 L CB 0.386 42.560 42.059 0.191 0.000 1.202 224 L HN 0.672 nan 8.230 nan 0.000 0.433 225 I N -1.448 119.172 120.570 0.083 0.000 3.941 225 I HA 0.215 4.380 4.170 -0.009 0.000 0.335 225 I C 1.102 177.247 176.117 0.046 0.000 1.402 225 I CA 0.569 61.907 61.300 0.063 0.000 1.112 225 I CB -0.238 37.785 38.000 0.037 0.000 1.043 225 I HN 0.596 nan 8.210 nan 0.000 0.395 226 Q N 0.446 120.275 119.800 0.048 0.000 2.245 226 Q HA 0.139 4.474 4.340 -0.009 0.000 0.250 226 Q C 0.325 176.342 176.000 0.028 0.000 0.830 226 Q CA 0.251 56.073 55.803 0.032 0.000 0.950 226 Q CB 0.773 29.527 28.738 0.025 0.000 1.124 226 Q HN 0.484 nan 8.270 nan 0.000 0.502 227 D N 0.003 120.425 120.400 0.036 0.000 2.398 227 D HA 0.098 4.733 4.640 -0.009 0.000 0.210 227 D C 0.363 176.671 176.300 0.013 0.000 1.094 227 D CA 0.150 54.160 54.000 0.016 0.000 0.839 227 D CB 0.616 41.421 40.800 0.008 0.000 0.963 227 D HN 0.144 nan 8.370 nan 0.000 0.506 228 M N 1.499 121.128 119.600 0.049 0.000 2.185 228 M HA 0.090 4.564 4.480 -0.009 0.000 0.357 228 M C -0.079 176.258 176.300 0.060 0.000 1.260 228 M CA 0.140 55.487 55.300 0.078 0.000 1.124 228 M CB 1.184 33.869 32.600 0.142 0.000 1.600 228 M HN -0.212 nan 8.290 nan 0.000 0.467 229 E N 5.076 125.324 120.200 0.081 0.000 2.166 229 E HA 0.530 4.874 4.350 -0.009 0.000 0.275 229 E C -1.812 174.824 176.600 0.061 0.000 0.941 229 E CA -0.853 55.594 56.400 0.078 0.000 0.784 229 E CB 1.079 30.857 29.700 0.131 0.000 1.115 229 E HN 0.536 nan 8.360 nan 0.000 0.399 230 L N 2.204 123.352 121.223 -0.125 0.000 2.393 230 L HA 0.643 4.978 4.340 -0.009 0.000 0.260 230 L C -0.790 175.743 176.870 -0.562 0.000 1.002 230 L CA -1.246 53.379 54.840 -0.358 0.000 0.818 230 L CB 0.853 42.808 42.059 -0.173 0.000 1.369 230 L HN 0.225 nan 8.230 nan 0.000 0.412 231 V N -1.665 117.706 119.914 -0.906 0.000 2.716 231 V HA 0.640 4.754 4.120 -0.009 0.000 0.304 231 V C 0.185 176.062 176.094 -0.362 0.000 1.053 231 V CA -0.654 61.243 62.300 -0.672 0.000 0.984 231 V CB 1.190 32.466 31.823 -0.912 0.000 1.021 231 V HN 0.833 nan 8.190 nan 0.000 0.467 232 E N 1.543 121.617 120.200 -0.209 0.000 2.392 232 E HA 0.163 4.507 4.350 -0.009 0.000 0.264 232 E C 0.278 176.842 176.600 -0.060 0.000 1.024 232 E CA 0.057 56.392 56.400 -0.108 0.000 0.903 232 E CB 0.799 30.460 29.700 -0.065 0.000 0.963 232 E HN 0.846 nan 8.360 nan 0.000 0.432 233 T N 4.046 118.598 114.554 -0.002 0.000 2.933 233 T HA 0.033 4.378 4.350 -0.009 0.000 0.306 233 T C 0.603 175.372 174.700 0.115 0.000 1.045 233 T CA 0.492 62.647 62.100 0.092 0.000 1.143 233 T CB 0.073 68.993 68.868 0.086 0.000 1.003 233 T HN 0.376 nan 8.240 nan 0.000 0.540 234 R N 2.833 123.445 120.500 0.187 0.000 2.725 234 R HA 0.575 4.909 4.340 -0.009 0.000 0.277 234 R C -3.340 173.090 176.300 0.216 0.000 0.987 234 R CA -2.486 53.727 56.100 0.189 0.000 0.901 234 R CB 1.532 31.901 30.300 0.114 0.000 1.207 234 R HN 0.274 nan 8.270 nan 0.000 0.463 235 P HA 0.100 nan 4.420 nan 0.000 0.280 235 P C 0.085 177.296 177.300 -0.149 0.000 1.244 235 P CA -0.212 62.760 63.100 -0.213 0.000 0.784 235 P CB 1.689 33.255 31.700 -0.224 0.000 0.913 236 A N 3.305 125.996 122.820 -0.215 0.000 2.067 236 A HA 0.196 4.510 4.320 -0.009 0.000 0.219 236 A C 1.699 179.213 177.584 -0.117 0.000 1.158 236 A CA 1.431 53.398 52.037 -0.118 0.000 0.661 236 A CB -1.450 17.485 19.000 -0.108 0.000 0.801 236 A HN 0.727 nan 8.150 nan 0.000 0.452 237 G N -0.200 108.494 108.800 -0.176 0.000 2.157 237 G HA2 -0.286 3.669 3.960 -0.009 0.000 0.248 237 G HA3 -0.286 3.669 3.960 -0.009 0.000 0.248 237 G C 0.325 175.153 174.900 -0.119 0.000 0.979 237 G CA 0.966 45.988 45.100 -0.131 0.000 0.650 237 G HN 0.833 nan 8.290 nan 0.000 0.529 238 D N -0.853 119.464 120.400 -0.138 0.000 2.398 238 D HA 0.435 5.069 4.640 -0.009 0.000 0.210 238 D C 1.751 177.974 176.300 -0.128 0.000 1.094 238 D CA 0.982 54.916 54.000 -0.110 0.000 0.839 238 D CB -0.165 40.583 40.800 -0.086 0.000 0.963 238 D HN 1.519 nan 8.370 nan 0.000 0.506 239 G N 0.151 108.840 108.800 -0.186 0.000 2.541 239 G HA2 -0.215 3.740 3.960 -0.009 0.000 0.201 239 G HA3 -0.215 3.740 3.960 -0.009 0.000 0.201 239 G C 0.595 175.370 174.900 -0.208 0.000 1.026 239 G CA 0.133 45.130 45.100 -0.171 0.000 0.687 239 G HN 0.718 nan 8.290 nan 0.000 0.492 240 T N -0.513 113.905 114.554 -0.226 0.000 2.788 240 T HA 0.718 5.063 4.350 -0.009 0.000 0.280 240 T C 0.054 174.372 174.700 -0.637 0.000 0.984 240 T CA -0.240 61.727 62.100 -0.222 0.000 0.972 240 T CB 1.611 70.418 68.868 -0.102 0.000 1.039 240 T HN 0.353 nan 8.240 nan 0.000 0.530 241 F N 0.151 119.820 119.950 -0.469 0.000 2.618 241 F HA 0.585 5.108 4.527 -0.008 0.000 0.332 241 F C 0.301 175.600 175.800 -0.835 0.000 1.061 241 F CA -0.950 56.671 58.000 -0.632 0.000 0.974 241 F CB 2.162 40.747 39.000 -0.691 0.000 1.310 241 F HN 0.717 nan 8.300 nan 0.000 0.491 242 Q N 0.903 120.628 119.800 -0.124 0.000 2.416 242 Q HA 0.666 5.000 4.340 -0.009 0.000 0.281 242 Q C -1.675 174.559 176.000 0.390 0.000 1.067 242 Q CA -1.329 54.607 55.803 0.221 0.000 0.809 242 Q CB 3.581 32.490 28.738 0.286 0.000 1.418 242 Q HN 0.601 nan 8.270 nan 0.000 0.411 243 K N 1.308 122.010 120.400 0.504 0.000 2.568 243 K HA 0.518 4.833 4.320 -0.009 0.000 0.273 243 K C -1.849 174.875 176.600 0.207 0.000 0.951 243 K CA -0.589 55.843 56.287 0.243 0.000 0.854 243 K CB 2.159 34.794 32.500 0.225 0.000 1.424 243 K HN 0.848 nan 8.250 nan 0.000 0.427 244 W N 0.884 122.136 121.300 -0.079 0.000 3.029 244 W HA 0.828 5.482 4.660 -0.011 0.000 0.339 244 W C -1.954 174.467 176.519 -0.163 0.000 1.198 244 W CA -1.157 56.016 57.345 -0.286 0.000 1.148 244 W CB 1.519 30.443 29.460 -0.893 0.000 1.451 244 W HN 0.690 nan 8.180 nan 0.000 0.564 245 A N 2.208 125.285 122.820 0.428 0.000 2.408 245 A HA 0.633 4.947 4.320 -0.009 0.000 0.295 245 A C -0.711 177.243 177.584 0.615 0.000 1.040 245 A CA -0.357 51.950 52.037 0.451 0.000 0.707 245 A CB 1.401 20.571 19.000 0.283 0.000 1.235 245 A HN 0.855 nan 8.150 nan 0.000 0.418 246 S N 0.621 116.602 115.700 0.469 0.000 2.726 246 S HA 0.916 5.380 4.470 -0.009 0.000 0.308 246 S C -0.710 173.796 174.600 -0.156 0.000 1.115 246 S CA -0.590 57.661 58.200 0.085 0.000 0.965 246 S CB 1.709 64.889 63.200 -0.033 0.000 1.145 246 S HN 2.107 nan 8.310 nan 0.000 0.532 247 V N 0.550 120.197 119.914 -0.445 0.000 3.098 247 V HA 0.604 4.719 4.120 -0.009 0.000 0.294 247 V C -1.243 174.564 176.094 -0.478 0.000 1.351 247 V CA -0.445 61.576 62.300 -0.464 0.000 0.999 247 V CB 2.022 33.446 31.823 -0.665 0.000 1.104 247 V HN 1.435 nan 8.190 nan 0.000 0.438 248 V N 5.256 124.969 119.914 -0.335 0.000 2.465 248 V HA 0.925 5.039 4.120 -0.009 0.000 0.279 248 V C -0.237 175.638 176.094 -0.365 0.000 1.045 248 V CA 0.144 62.262 62.300 -0.303 0.000 0.938 248 V CB 1.090 32.807 31.823 -0.176 0.000 0.986 248 V HN 1.728 nan 8.190 nan 0.000 0.467 249 V N 2.235 121.908 119.914 -0.402 0.000 3.007 249 V HA 0.820 4.934 4.120 -0.009 0.000 0.311 249 V C -2.925 173.049 176.094 -0.201 0.000 1.120 249 V CA -2.559 59.500 62.300 -0.401 0.000 0.980 249 V CB 1.908 33.255 31.823 -0.793 0.000 1.033 249 V HN 0.749 nan 8.190 nan 0.000 0.429 250 P HA 0.308 nan 4.420 nan 0.000 0.271 250 P C -0.637 176.645 177.300 -0.031 0.000 1.218 250 P CA -0.224 62.848 63.100 -0.047 0.000 0.780 250 P CB 0.532 32.223 31.700 -0.015 0.000 0.901 251 L N 2.668 123.882 121.223 -0.016 0.000 2.360 251 L HA 0.452 4.786 4.340 -0.009 0.000 0.276 251 L C 1.209 178.102 176.870 0.038 0.000 1.121 251 L CA 1.650 56.501 54.840 0.018 0.000 0.845 251 L CB -0.527 41.544 42.059 0.020 0.000 1.143 251 L HN 0.765 nan 8.230 nan 0.000 0.452 252 G N 3.998 112.845 108.800 0.077 0.000 2.909 252 G HA2 -0.185 3.770 3.960 -0.009 0.000 0.198 252 G HA3 -0.185 3.770 3.960 -0.009 0.000 0.198 252 G C 0.399 175.383 174.900 0.139 0.000 1.124 252 G CA -0.086 45.068 45.100 0.090 0.000 0.796 252 G HN 0.495 nan 8.290 nan 0.000 0.489 253 K N 1.870 122.346 120.400 0.128 0.000 3.082 253 K HA 0.269 4.583 4.320 -0.009 0.000 0.203 253 K C 1.087 177.896 176.600 0.347 0.000 1.177 253 K CA 0.016 56.435 56.287 0.221 0.000 1.041 253 K CB 0.819 33.248 32.500 -0.119 0.000 1.312 253 K HN 0.514 nan 8.250 nan 0.000 0.526 254 E N 0.774 121.161 120.200 0.312 0.000 2.299 254 E HA -0.219 4.126 4.350 -0.009 0.000 0.193 254 E C 1.419 178.278 176.600 0.432 0.000 0.998 254 E CA 0.738 57.310 56.400 0.287 0.000 0.851 254 E CB 0.036 29.788 29.700 0.085 0.000 0.795 254 E HN 0.557 nan 8.360 nan 0.000 0.492 255 Q N 0.129 120.193 119.800 0.440 0.000 2.226 255 Q HA -0.144 4.191 4.340 -0.009 0.000 0.204 255 Q C 1.358 177.530 176.000 0.287 0.000 0.975 255 Q CA 1.103 57.118 55.803 0.354 0.000 0.866 255 Q CB -0.713 28.168 28.738 0.239 0.000 0.915 255 Q HN 0.210 nan 8.270 nan 0.000 0.440 256 Y N -0.035 120.391 120.300 0.211 0.000 2.483 256 Y HA -0.075 4.469 4.550 -0.010 0.000 0.291 256 Y C 0.110 176.032 175.900 0.036 0.000 1.143 256 Y CA 0.496 58.653 58.100 0.094 0.000 1.289 256 Y CB 0.012 38.487 38.460 0.025 0.000 0.983 256 Y HN 0.105 nan 8.280 nan 0.000 0.556 257 Y N -0.103 120.387 120.300 0.317 0.000 2.330 257 Y HA 0.364 4.909 4.550 -0.009 0.000 0.336 257 Y C 0.534 176.726 175.900 0.487 0.000 1.036 257 Y CA -1.165 57.160 58.100 0.375 0.000 1.125 257 Y CB 1.187 39.806 38.460 0.265 0.000 1.194 257 Y HN -0.210 nan 8.280 nan 0.000 0.469 258 T N 0.267 115.148 114.554 0.545 0.000 2.841 258 T HA 0.469 4.814 4.350 -0.009 0.000 0.283 258 T C -0.744 173.912 174.700 -0.073 0.000 1.000 258 T CA -0.826 61.415 62.100 0.235 0.000 0.977 258 T CB 1.026 69.970 68.868 0.127 0.000 0.979 258 T HN 0.753 nan 8.240 nan 0.000 0.446 259 c N 4.340 122.586 118.600 -0.590 0.000 2.365 259 c HA 0.608 5.172 4.570 -0.009 0.000 0.351 259 c C -0.429 173.291 174.090 -0.615 0.000 1.240 259 c CA -0.347 55.394 56.329 -0.981 0.000 2.062 259 c CB -0.477 41.252 42.510 -1.301 0.000 2.387 259 c HN 1.015 nan 8.230 nan 0.000 0.537 260 H N 3.894 122.722 119.070 -0.404 0.000 2.609 260 H HA 0.467 5.017 4.556 -0.009 0.000 0.344 260 H C -0.916 174.181 175.328 -0.385 0.000 1.040 260 H CA -0.264 55.570 56.048 -0.355 0.000 1.216 260 H CB 1.931 31.572 29.762 -0.201 0.000 1.529 260 H HN 0.512 nan 8.280 nan 0.000 0.519 261 V N 4.961 124.626 119.914 -0.414 0.000 2.398 261 V HA 0.216 4.330 4.120 -0.009 0.000 0.286 261 V C -0.864 174.950 176.094 -0.466 0.000 1.026 261 V CA -0.719 61.398 62.300 -0.306 0.000 0.868 261 V CB 0.835 32.528 31.823 -0.217 0.000 0.982 261 V HN 0.579 nan 8.190 nan 0.000 0.443 262 Y N 3.769 124.050 120.300 -0.033 0.000 2.328 262 Y HA 0.629 5.173 4.550 -0.010 0.000 0.333 262 Y C 0.057 175.958 175.900 0.003 0.000 0.958 262 Y CA -0.451 57.643 58.100 -0.011 0.000 1.167 262 Y CB 1.141 39.587 38.460 -0.023 0.000 1.151 262 Y HN 0.671 nan 8.280 nan 0.000 0.470 263 H N 3.520 122.601 119.070 0.019 0.000 2.894 263 H HA 0.116 4.666 4.556 -0.009 0.000 0.367 263 H C 0.273 175.616 175.328 0.025 0.000 1.144 263 H CA -0.553 55.485 56.048 -0.017 0.000 1.180 263 H CB 2.291 31.998 29.762 -0.091 0.000 1.758 263 H HN 0.909 nan 8.280 nan 0.000 0.541 264 Q N 2.323 121.873 119.800 -0.417 0.000 2.439 264 Q HA -0.007 4.328 4.340 -0.009 0.000 0.211 264 Q C 0.606 176.609 176.000 0.004 0.000 0.978 264 Q CA 1.474 57.167 55.803 -0.183 0.000 0.897 264 Q CB 0.090 28.691 28.738 -0.228 0.000 0.956 264 Q HN 0.639 nan 8.270 nan 0.000 0.483 265 G N 1.041 109.980 108.800 0.231 0.000 3.523 265 G HA2 0.367 4.321 3.960 -0.009 0.000 0.270 265 G HA3 0.367 4.321 3.960 -0.009 0.000 0.270 265 G C -0.335 174.705 174.900 0.234 0.000 1.134 265 G CA -0.421 44.862 45.100 0.305 0.000 0.825 265 G HN 0.156 nan 8.290 nan 0.000 0.534 266 L N 0.432 121.763 121.223 0.181 0.000 2.356 266 L HA 0.343 4.677 4.340 -0.009 0.000 0.277 266 L C -1.418 175.493 176.870 0.068 0.000 0.996 266 L CA -1.924 52.979 54.840 0.106 0.000 0.822 266 L CB 2.906 45.016 42.059 0.085 0.000 1.256 266 L HN -0.062 nan 8.230 nan 0.000 0.413 267 P HA -0.061 nan 4.420 nan 0.000 0.216 267 P C -0.471 176.847 177.300 0.030 0.000 1.150 267 P CA 1.194 64.316 63.100 0.037 0.000 0.837 267 P CB 0.368 32.086 31.700 0.029 0.000 0.786 268 E N -1.181 119.030 120.200 0.019 0.000 2.314 268 E HA 0.330 4.674 4.350 -0.009 0.000 0.272 268 E C -2.690 173.896 176.600 -0.022 0.000 0.884 268 E CA -2.494 53.910 56.400 0.008 0.000 0.753 268 E CB 1.557 31.256 29.700 -0.001 0.000 1.213 268 E HN -0.091 nan 8.360 nan 0.000 0.432 269 P HA -0.009 nan 4.420 nan 0.000 0.262 269 P C -0.504 176.678 177.300 -0.197 0.000 1.182 269 P CA 0.331 63.320 63.100 -0.184 0.000 0.761 269 P CB 0.351 31.889 31.700 -0.270 0.000 0.795 270 L N 2.625 123.706 121.223 -0.236 0.000 2.410 270 L HA 0.221 4.555 4.340 -0.009 0.000 0.273 270 L C 1.046 177.708 176.870 -0.346 0.000 1.152 270 L CA 0.363 55.072 54.840 -0.218 0.000 0.855 270 L CB 0.393 42.351 42.059 -0.167 0.000 1.129 270 L HN 0.341 nan 8.230 nan 0.000 0.463 271 T N 5.133 119.485 114.554 -0.336 0.000 2.809 271 T HA 0.611 4.956 4.350 -0.009 0.000 0.296 271 T C -0.622 173.881 174.700 -0.328 0.000 1.015 271 T CA -0.506 61.271 62.100 -0.539 0.000 0.954 271 T CB 0.172 68.725 68.868 -0.524 0.000 0.950 271 T HN 0.250 nan 8.240 nan 0.000 0.450 272 L N 4.451 125.478 121.223 -0.327 0.000 2.325 272 L HA 0.700 5.034 4.340 -0.009 0.000 0.278 272 L C 0.399 177.231 176.870 -0.064 0.000 1.023 272 L CA -0.714 54.034 54.840 -0.154 0.000 0.811 272 L CB 1.752 43.743 42.059 -0.113 0.000 1.249 272 L HN 0.480 nan 8.230 nan 0.000 0.431 273 R N 1.581 122.102 120.500 0.034 0.000 2.621 273 R HA 0.303 4.638 4.340 -0.009 0.000 0.292 273 R C -0.962 175.465 176.300 0.210 0.000 0.969 273 R CA -0.613 55.566 56.100 0.132 0.000 0.887 273 R CB 1.747 32.087 30.300 0.067 0.000 1.180 273 R HN 0.718 nan 8.270 nan 0.000 0.450 274 W N 0.000 121.391 121.300 0.151 0.000 2.388 274 W HA 0.000 4.654 4.660 -0.010 0.000 0.303 274 W CA 0.000 57.439 57.345 0.156 0.000 1.226 274 W CB 0.000 29.579 29.460 0.198 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535