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 1kbo_1_C DATA FIRST_RESID 1 DATA SEQUENCE VGRRALIVLA HSERTSFNYA MKEAAAAALK KKGWEVVESD LYAMNFNPII DATA SEQUENCE SRKDITGKLK DPANFQYPAE SVLAYKEGHL SPDIVAEQKK LEAADLVIFQ DATA SEQUENCE FPLQWFGVPA ILKGWFERVF IGEFAYTYAA MYDKGPFRSK KAVLSITTGG DATA SEQUENCE SGSMYSLQGI HGDMNVILWP IQSGILHFCG FQVLEPQLTY SIGHTPADAR DATA SEQUENCE IQILEGWKKR LENIWDETPL YFAPSSLFDL NFQAGFLMKK EVQDEEKNKK DATA SEQUENCE FGLSVGHHLG KSIPTDNQIK ARK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.366 176.094 -1.213 0.000 1.182 1 V CA 0.000 61.839 62.300 -0.768 0.000 1.235 1 V CB 0.000 31.535 31.823 -0.479 0.000 1.184 2 G N -0.479 107.247 108.800 -1.790 0.000 2.597 2 G HA2 0.761 4.653 3.960 -0.113 0.000 0.317 2 G HA3 0.761 4.653 3.960 -0.113 0.000 0.317 2 G C -0.175 173.873 174.900 -1.419 0.000 1.230 2 G CA -0.419 43.835 45.100 -1.411 0.000 0.996 2 G HN 0.671 nan 8.290 nan 0.000 0.490 3 R N -1.149 118.751 120.500 -1.000 0.000 2.676 3 R HA 0.156 4.428 4.340 -0.113 0.000 0.241 3 R C 0.220 176.366 176.300 -0.256 0.000 0.964 3 R CA -0.112 55.510 56.100 -0.797 0.000 1.054 3 R CB 1.106 31.143 30.300 -0.438 0.000 1.603 3 R HN 0.362 nan 8.270 nan 0.000 0.577 4 R N 0.705 121.208 120.500 0.006 0.000 2.534 4 R HA 0.640 4.912 4.340 -0.113 0.000 0.301 4 R C -1.294 175.259 176.300 0.420 0.000 0.961 4 R CA -0.340 55.901 56.100 0.235 0.000 0.871 4 R CB 2.281 32.636 30.300 0.091 0.000 1.170 4 R HN 0.008 nan 8.270 nan 0.000 0.446 5 A N 3.108 126.124 122.820 0.327 0.000 2.422 5 A HA 0.511 4.764 4.320 -0.113 0.000 0.302 5 A C -1.624 175.960 177.584 -0.000 0.000 1.041 5 A CA -0.664 51.441 52.037 0.114 0.000 0.708 5 A CB 1.436 20.293 19.000 -0.239 0.000 1.257 5 A HN 0.545 nan 8.150 nan 0.000 0.414 6 L N 3.062 124.272 121.223 -0.022 0.000 2.295 6 L HA 0.716 4.989 4.340 -0.113 0.000 0.285 6 L C -0.943 175.807 176.870 -0.199 0.000 1.035 6 L CA -0.214 54.579 54.840 -0.079 0.000 0.806 6 L CB 0.745 42.788 42.059 -0.027 0.000 1.214 6 L HN 0.547 nan 8.230 nan 0.000 0.426 7 I N 6.232 126.671 120.570 -0.218 0.000 2.359 7 I HA 0.291 4.394 4.170 -0.113 0.000 0.284 7 I C -0.712 175.200 176.117 -0.341 0.000 1.018 7 I CA -0.793 60.343 61.300 -0.274 0.000 1.173 7 I CB 1.514 39.391 38.000 -0.205 0.000 1.326 7 I HN 0.250 nan 8.210 nan 0.000 0.462 8 V N 7.093 126.691 119.914 -0.525 0.000 2.368 8 V HA 0.238 4.291 4.120 -0.113 0.000 0.266 8 V C -0.052 175.825 176.094 -0.362 0.000 1.045 8 V CA -0.470 61.472 62.300 -0.596 0.000 0.899 8 V CB 1.223 32.440 31.823 -1.010 0.000 1.006 8 V HN 0.428 nan 8.190 nan 0.000 0.470 9 L N 5.263 126.337 121.223 -0.250 0.000 2.309 9 L HA 0.864 5.137 4.340 -0.113 0.000 0.282 9 L C 0.265 177.118 176.870 -0.028 0.000 1.036 9 L CA -0.199 54.586 54.840 -0.093 0.000 0.806 9 L CB 1.507 43.526 42.059 -0.067 0.000 1.220 9 L HN 0.638 nan 8.230 nan 0.000 0.429 10 A N 4.818 127.694 122.820 0.093 0.000 2.893 10 A HA 0.580 4.832 4.320 -0.113 0.000 0.333 10 A C -1.050 176.718 177.584 0.307 0.000 1.152 10 A CA -0.352 51.787 52.037 0.169 0.000 0.782 10 A CB -0.404 18.621 19.000 0.042 0.000 1.108 10 A HN 0.813 nan 8.150 nan 0.000 0.469 11 H N 0.680 119.878 119.070 0.214 0.000 3.085 11 H HA 0.301 4.790 4.556 -0.111 0.000 0.356 11 H C 0.403 175.577 175.328 -0.255 0.000 1.178 11 H CA 0.282 56.340 56.048 0.017 0.000 1.214 11 H CB 2.349 32.135 29.762 0.040 0.000 1.881 11 H HN 0.425 nan 8.280 nan 0.000 0.538 12 S N 2.009 117.343 115.700 -0.609 0.000 2.558 12 S HA 0.121 4.524 4.470 -0.113 0.000 0.217 12 S C -0.034 174.488 174.600 -0.130 0.000 0.975 12 S CA -0.144 57.647 58.200 -0.681 0.000 0.912 12 S CB 0.398 62.967 63.200 -1.052 0.000 0.776 12 S HN 0.428 nan 8.310 nan 0.000 0.526 13 E N 1.336 121.657 120.200 0.202 0.000 2.165 13 E HA 0.361 4.644 4.350 -0.113 0.000 0.266 13 E C -0.176 176.315 176.600 -0.182 0.000 0.889 13 E CA -0.421 55.978 56.400 -0.003 0.000 0.756 13 E CB 1.288 31.024 29.700 0.059 0.000 1.131 13 E HN 0.193 nan 8.360 nan 0.000 0.411 14 R N 0.513 120.778 120.500 -0.393 0.000 2.357 14 R HA -0.038 4.235 4.340 -0.113 0.000 0.202 14 R C 1.153 177.157 176.300 -0.493 0.000 1.047 14 R CA 1.163 56.705 56.100 -0.931 0.000 1.034 14 R CB 0.037 29.806 30.300 -0.884 0.000 0.875 14 R HN 0.477 nan 8.270 nan 0.000 0.473 15 T N -3.100 111.314 114.554 -0.233 0.000 3.054 15 T HA 0.086 4.369 4.350 -0.113 0.000 0.255 15 T C 0.745 175.409 174.700 -0.060 0.000 1.035 15 T CA -0.327 61.708 62.100 -0.108 0.000 0.941 15 T CB 0.312 69.134 68.868 -0.077 0.000 1.026 15 T HN 0.046 nan 8.240 nan 0.000 0.533 16 S N 0.165 115.797 115.700 -0.114 0.000 2.652 16 S HA 0.518 4.921 4.470 -0.113 0.000 0.270 16 S C 0.623 175.209 174.600 -0.024 0.000 1.243 16 S CA -0.854 57.260 58.200 -0.143 0.000 0.999 16 S CB 0.683 63.537 63.200 -0.576 0.000 0.973 16 S HN 0.089 nan 8.310 nan 0.000 0.544 17 F N 1.615 121.484 119.950 -0.136 0.000 2.234 17 F HA -0.021 4.438 4.527 -0.114 0.000 0.299 17 F C 2.144 177.883 175.800 -0.102 0.000 1.087 17 F CA 1.414 59.361 58.000 -0.088 0.000 1.340 17 F CB -0.582 38.368 39.000 -0.083 0.000 1.031 17 F HN 0.641 nan 8.300 nan 0.000 0.500 18 N N -0.549 118.068 118.700 -0.137 0.000 2.069 18 N HA -0.274 4.399 4.740 -0.113 0.000 0.191 18 N C 1.909 177.303 175.510 -0.193 0.000 1.031 18 N CA 1.666 54.606 53.050 -0.184 0.000 0.852 18 N CB -0.726 37.699 38.487 -0.104 0.000 1.018 18 N HN 0.391 nan 8.380 nan 0.000 0.423 19 Y N 1.718 121.867 120.300 -0.251 0.000 2.181 19 Y HA -0.165 4.317 4.550 -0.114 0.000 0.288 19 Y C 2.385 178.176 175.900 -0.181 0.000 1.146 19 Y CA 1.628 59.623 58.100 -0.174 0.000 1.164 19 Y CB -0.475 37.892 38.460 -0.154 0.000 0.982 19 Y HN 0.075 nan 8.280 nan 0.000 0.515 20 A N 0.119 122.865 122.820 -0.123 0.000 1.883 20 A HA -0.242 4.010 4.320 -0.113 0.000 0.217 20 A C 2.234 179.619 177.584 -0.332 0.000 1.186 20 A CA 2.090 54.004 52.037 -0.206 0.000 0.624 20 A CB -0.754 18.103 19.000 -0.240 0.000 0.822 20 A HN 0.472 nan 8.150 nan 0.000 0.444 21 M N -0.359 118.946 119.600 -0.491 0.000 2.149 21 M HA -0.164 4.249 4.480 -0.113 0.000 0.261 21 M C 2.144 178.383 176.300 -0.102 0.000 1.064 21 M CA 1.978 57.071 55.300 -0.344 0.000 1.102 21 M CB -0.992 31.330 32.600 -0.463 0.000 1.369 21 M HN 0.588 nan 8.290 nan 0.000 0.408 22 K N 0.238 120.505 120.400 -0.221 0.000 2.031 22 K HA -0.147 4.105 4.320 -0.113 0.000 0.205 22 K C 1.664 178.111 176.600 -0.256 0.000 1.049 22 K CA 1.054 57.203 56.287 -0.229 0.000 0.939 22 K CB 0.094 32.370 32.500 -0.373 0.000 0.717 22 K HN 0.181 nan 8.250 nan 0.000 0.438 23 E N 0.449 120.454 120.200 -0.324 0.000 2.204 23 E HA -0.138 4.144 4.350 -0.113 0.000 0.195 23 E C 1.803 178.302 176.600 -0.168 0.000 0.990 23 E CA 0.933 57.187 56.400 -0.243 0.000 0.821 23 E CB -0.059 29.520 29.700 -0.202 0.000 0.750 23 E HN 0.418 nan 8.360 nan 0.000 0.477 24 A N 1.447 124.176 122.820 -0.151 0.000 1.872 24 A HA -0.010 4.243 4.320 -0.113 0.000 0.214 24 A C 2.434 179.880 177.584 -0.230 0.000 1.187 24 A CA 1.776 53.730 52.037 -0.137 0.000 0.614 24 A CB -0.557 18.408 19.000 -0.058 0.000 0.826 24 A HN 0.263 nan 8.150 nan 0.000 0.442 25 A N -0.052 122.609 122.820 -0.266 0.000 1.902 25 A HA 0.156 4.408 4.320 -0.113 0.000 0.217 25 A C 2.510 179.911 177.584 -0.304 0.000 1.181 25 A CA 2.167 53.960 52.037 -0.407 0.000 0.623 25 A CB -1.072 17.752 19.000 -0.293 0.000 0.818 25 A HN 1.032 nan 8.150 nan 0.000 0.443 26 A N 0.025 122.712 122.820 -0.221 0.000 1.851 26 A HA 0.093 4.345 4.320 -0.113 0.000 0.216 26 A C 2.570 180.067 177.584 -0.145 0.000 1.195 26 A CA 2.520 54.452 52.037 -0.175 0.000 0.622 26 A CB -1.265 17.644 19.000 -0.153 0.000 0.831 26 A HN 1.134 nan 8.150 nan 0.000 0.444 27 A N -0.234 122.506 122.820 -0.134 0.000 1.865 27 A HA 0.091 4.343 4.320 -0.113 0.000 0.217 27 A C 2.562 180.082 177.584 -0.107 0.000 1.191 27 A CA 2.669 54.646 52.037 -0.100 0.000 0.623 27 A CB -1.286 17.662 19.000 -0.087 0.000 0.826 27 A HN 1.172 nan 8.150 nan 0.000 0.444 28 A N -0.556 122.168 122.820 -0.160 0.000 1.834 28 A HA -0.095 4.157 4.320 -0.113 0.000 0.216 28 A C 2.012 179.514 177.584 -0.138 0.000 1.203 28 A CA 1.917 53.854 52.037 -0.168 0.000 0.621 28 A CB -0.923 17.914 19.000 -0.272 0.000 0.841 28 A HN 0.440 nan 8.150 nan 0.000 0.446 29 L N -0.017 121.069 121.223 -0.229 0.000 2.051 29 L HA -0.237 4.035 4.340 -0.113 0.000 0.214 29 L C 2.414 179.320 176.870 0.060 0.000 1.076 29 L CA 2.252 56.961 54.840 -0.219 0.000 0.758 29 L CB -0.792 40.994 42.059 -0.456 0.000 0.890 29 L HN 0.427 nan 8.230 nan 0.000 0.433 30 K N -1.042 119.361 120.400 0.005 0.000 2.097 30 K HA -0.209 4.044 4.320 -0.113 0.000 0.205 30 K C 2.134 178.762 176.600 0.045 0.000 1.050 30 K CA 1.151 57.464 56.287 0.043 0.000 0.938 30 K CB -0.081 32.418 32.500 -0.002 0.000 0.718 30 K HN 0.155 nan 8.250 nan 0.000 0.442 31 K N 1.334 121.746 120.400 0.020 0.000 1.991 31 K HA -0.106 4.146 4.320 -0.113 0.000 0.212 31 K C 1.145 177.769 176.600 0.041 0.000 1.049 31 K CA 1.381 57.677 56.287 0.016 0.000 0.932 31 K CB 0.163 32.660 32.500 -0.005 0.000 0.717 31 K HN -0.146 nan 8.250 nan 0.000 0.441 32 K N 0.182 120.633 120.400 0.086 0.000 2.743 32 K HA 0.023 4.276 4.320 -0.113 0.000 0.219 32 K C 0.543 177.190 176.600 0.079 0.000 1.003 32 K CA 0.843 57.192 56.287 0.104 0.000 1.156 32 K CB -0.274 32.342 32.500 0.193 0.000 0.932 32 K HN 0.582 nan 8.250 nan 0.000 0.490 33 G N 0.650 109.482 108.800 0.054 0.000 2.166 33 G HA2 -0.263 3.630 3.960 -0.113 0.000 0.260 33 G HA3 -0.263 3.630 3.960 -0.113 0.000 0.260 33 G C 0.006 174.908 174.900 0.004 0.000 0.986 33 G CA 0.262 45.363 45.100 0.002 0.000 0.683 33 G HN 0.353 nan 8.290 nan 0.000 0.527 34 W N -0.103 121.154 121.300 -0.071 0.000 1.992 34 W HA 0.541 5.134 4.660 -0.111 0.000 0.360 34 W C 0.962 177.440 176.519 -0.067 0.000 1.369 34 W CA 0.331 57.629 57.345 -0.079 0.000 1.403 34 W CB 0.472 29.883 29.460 -0.082 0.000 1.215 34 W HN 0.225 nan 8.180 nan 0.000 0.643 35 E N 0.816 121.174 120.200 0.263 0.000 2.186 35 E HA 0.418 4.701 4.350 -0.113 0.000 0.255 35 E C -1.520 175.161 176.600 0.134 0.000 0.881 35 E CA -0.373 56.105 56.400 0.130 0.000 0.752 35 E CB 0.734 30.474 29.700 0.068 0.000 1.176 35 E HN 0.164 nan 8.360 nan 0.000 0.421 36 V N 3.647 123.603 119.914 0.070 0.000 2.743 36 V HA 0.562 4.615 4.120 -0.113 0.000 0.301 36 V C -0.142 175.954 176.094 0.003 0.000 1.057 36 V CA -0.642 61.667 62.300 0.015 0.000 1.006 36 V CB 1.665 33.463 31.823 -0.042 0.000 1.024 36 V HN 0.542 nan 8.190 nan 0.000 0.473 37 V N 2.730 122.634 119.914 -0.016 0.000 2.969 37 V HA 0.502 4.555 4.120 -0.113 0.000 0.304 37 V C -0.850 175.214 176.094 -0.050 0.000 1.192 37 V CA -0.716 61.576 62.300 -0.014 0.000 0.962 37 V CB 2.343 34.174 31.823 0.015 0.000 1.045 37 V HN 1.093 nan 8.190 nan 0.000 0.428 38 E N 1.548 121.717 120.200 -0.053 0.000 2.369 38 E HA 0.754 5.036 4.350 -0.113 0.000 0.270 38 E C -1.286 175.261 176.600 -0.089 0.000 0.909 38 E CA -0.943 55.400 56.400 -0.095 0.000 0.775 38 E CB 2.319 31.953 29.700 -0.110 0.000 1.270 38 E HN 0.317 nan 8.360 nan 0.000 0.445 39 S N 1.299 116.901 115.700 -0.162 0.000 2.150 39 S HA 0.081 4.483 4.470 -0.113 0.000 0.171 39 S C -1.001 173.468 174.600 -0.219 0.000 1.620 39 S CA -0.644 57.440 58.200 -0.193 0.000 1.190 39 S CB 0.083 63.090 63.200 -0.320 0.000 1.102 39 S HN 0.519 nan 8.310 nan 0.000 0.464 40 D N 3.331 123.675 120.400 -0.094 0.000 2.455 40 D HA 0.112 4.684 4.640 -0.113 0.000 0.234 40 D C 1.363 177.661 176.300 -0.004 0.000 1.224 40 D CA -0.175 53.813 54.000 -0.020 0.000 0.999 40 D CB 0.064 40.908 40.800 0.073 0.000 1.072 40 D HN 0.374 nan 8.370 nan 0.000 0.514 41 L N 2.936 124.093 121.223 -0.109 0.000 1.991 41 L HA -0.319 3.953 4.340 -0.113 0.000 0.221 41 L C 1.829 178.732 176.870 0.054 0.000 1.079 41 L CA 1.543 56.307 54.840 -0.127 0.000 0.778 41 L CB -0.790 41.098 42.059 -0.285 0.000 0.893 41 L HN 0.458 nan 8.230 nan 0.000 0.437 42 Y N -0.185 120.147 120.300 0.055 0.000 2.207 42 Y HA -0.244 4.237 4.550 -0.115 0.000 0.287 42 Y C 2.627 178.576 175.900 0.081 0.000 1.156 42 Y CA 1.295 59.443 58.100 0.080 0.000 1.182 42 Y CB -0.505 37.995 38.460 0.066 0.000 0.979 42 Y HN 0.183 nan 8.280 nan 0.000 0.521 43 A N -0.619 122.336 122.820 0.226 0.000 1.969 43 A HA -0.173 4.079 4.320 -0.113 0.000 0.218 43 A C 1.923 179.584 177.584 0.129 0.000 1.169 43 A CA 1.616 53.746 52.037 0.155 0.000 0.635 43 A CB -0.619 18.460 19.000 0.132 0.000 0.810 43 A HN 0.455 nan 8.150 nan 0.000 0.445 44 M N -0.051 119.631 119.600 0.137 0.000 2.561 44 M HA 0.119 4.532 4.480 -0.113 0.000 0.238 44 M C -0.077 176.316 176.300 0.156 0.000 1.131 44 M CA 0.061 55.451 55.300 0.149 0.000 1.046 44 M CB -0.051 32.662 32.600 0.189 0.000 1.532 44 M HN 0.379 nan 8.290 nan 0.000 0.497 45 N N 0.554 119.337 118.700 0.139 0.000 2.727 45 N HA -0.227 4.446 4.740 -0.113 0.000 0.249 45 N C -0.494 175.070 175.510 0.089 0.000 1.048 45 N CA 0.526 53.634 53.050 0.097 0.000 0.714 45 N CB -1.648 36.882 38.487 0.072 0.000 0.959 45 N HN 0.343 nan 8.380 nan 0.000 0.544 46 F N 2.065 122.004 119.950 -0.019 0.000 2.607 46 F HA 0.025 4.483 4.527 -0.115 0.000 0.374 46 F C 1.115 176.897 175.800 -0.030 0.000 1.104 46 F CA 0.008 58.004 58.000 -0.006 0.000 1.296 46 F CB 0.337 39.339 39.000 0.004 0.000 1.085 46 F HN 0.099 nan 8.300 nan 0.000 0.584 47 N N 7.716 125.877 118.700 -0.899 0.000 2.439 47 N HA 0.277 4.950 4.740 -0.113 0.000 0.249 47 N C -2.103 172.925 175.510 -0.805 0.000 1.003 47 N CA -1.771 50.900 53.050 -0.632 0.000 0.942 47 N CB 1.358 39.597 38.487 -0.414 0.000 1.115 47 N HN 0.364 nan 8.380 nan 0.000 0.505 48 P HA 0.136 nan 4.420 nan 0.000 0.261 48 P C 0.008 177.270 177.300 -0.062 0.000 1.268 48 P CA 0.212 63.280 63.100 -0.054 0.000 0.833 48 P CB 0.547 32.291 31.700 0.073 0.000 1.231 49 I N 2.878 123.383 120.570 -0.109 0.000 2.301 49 I HA 0.171 4.274 4.170 -0.113 0.000 0.292 49 I C 1.229 177.293 176.117 -0.089 0.000 1.046 49 I CA -1.202 60.047 61.300 -0.084 0.000 1.282 49 I CB 0.731 38.689 38.000 -0.071 0.000 1.409 49 I HN -0.140 nan 8.210 nan 0.000 0.484 50 I N 4.759 125.251 120.570 -0.129 0.000 2.754 50 I HA 0.466 4.569 4.170 -0.113 0.000 0.285 50 I C 0.391 176.448 176.117 -0.100 0.000 1.166 50 I CA 0.399 61.574 61.300 -0.209 0.000 1.417 50 I CB 0.806 38.397 38.000 -0.682 0.000 1.382 50 I HN 0.722 nan 8.210 nan 0.000 0.588 51 S N 3.501 119.279 115.700 0.130 0.000 2.656 51 S HA 0.306 4.708 4.470 -0.113 0.000 0.265 51 S C 0.439 175.228 174.600 0.315 0.000 1.110 51 S CA -0.811 57.511 58.200 0.203 0.000 0.821 51 S CB 1.159 64.387 63.200 0.046 0.000 1.099 51 S HN 0.921 nan 8.310 nan 0.000 0.471 52 R N 0.807 121.292 120.500 -0.025 0.000 2.241 52 R HA 0.030 4.303 4.340 -0.113 0.000 0.224 52 R C 1.027 177.279 176.300 -0.081 0.000 1.101 52 R CA 1.138 57.051 56.100 -0.311 0.000 0.995 52 R CB -0.717 28.997 30.300 -0.978 0.000 0.870 52 R HN 0.650 nan 8.270 nan 0.000 0.463 53 K N 0.817 121.196 120.400 -0.035 0.000 2.585 53 K HA -0.077 4.176 4.320 -0.113 0.000 0.194 53 K C 0.433 177.053 176.600 0.034 0.000 1.037 53 K CA 0.894 57.171 56.287 -0.016 0.000 0.964 53 K CB 0.105 32.591 32.500 -0.023 0.000 0.787 53 K HN 0.207 nan 8.250 nan 0.000 0.488 54 D N 0.240 120.702 120.400 0.104 0.000 2.305 54 D HA 0.019 4.591 4.640 -0.113 0.000 0.206 54 D C -0.041 176.317 176.300 0.096 0.000 0.974 54 D CA 0.602 54.682 54.000 0.132 0.000 0.871 54 D CB 0.281 41.243 40.800 0.272 0.000 0.947 54 D HN 0.025 nan 8.370 nan 0.000 0.516 55 I N 1.076 121.696 120.570 0.083 0.000 2.304 55 I HA 0.060 4.163 4.170 -0.113 0.000 0.291 55 I C 1.775 177.917 176.117 0.042 0.000 1.018 55 I CA -0.148 61.196 61.300 0.073 0.000 1.260 55 I CB 1.583 39.629 38.000 0.077 0.000 1.390 55 I HN -0.155 nan 8.210 nan 0.000 0.475 56 T N 1.989 116.586 114.554 0.072 0.000 2.851 56 T HA 0.089 4.372 4.350 -0.113 0.000 0.262 56 T C 1.273 175.989 174.700 0.027 0.000 1.043 56 T CA 0.584 62.717 62.100 0.054 0.000 1.140 56 T CB -0.602 68.314 68.868 0.079 0.000 0.872 56 T HN 0.560 nan 8.240 nan 0.000 0.446 57 G N 1.240 110.061 108.800 0.035 0.000 2.393 57 G HA2 0.222 4.115 3.960 -0.113 0.000 0.268 57 G HA3 0.222 4.115 3.960 -0.113 0.000 0.268 57 G C -0.367 174.330 174.900 -0.338 0.000 1.472 57 G CA -0.680 44.227 45.100 -0.322 0.000 1.059 57 G HN 0.593 nan 8.290 nan 0.000 0.555 58 K N 0.097 120.204 120.400 -0.488 0.000 2.248 58 K HA 0.306 4.558 4.320 -0.113 0.000 0.281 58 K C 0.174 176.670 176.600 -0.175 0.000 1.054 58 K CA -0.323 55.820 56.287 -0.241 0.000 0.903 58 K CB 0.329 32.721 32.500 -0.180 0.000 1.077 58 K HN 0.261 nan 8.250 nan 0.000 0.474 59 L N 4.318 125.493 121.223 -0.081 0.000 2.461 59 L HA 0.023 4.295 4.340 -0.113 0.000 0.272 59 L C 1.787 178.661 176.870 0.007 0.000 1.197 59 L CA 0.025 54.867 54.840 0.003 0.000 0.836 59 L CB 0.578 42.671 42.059 0.057 0.000 1.105 59 L HN 0.692 nan 8.230 nan 0.000 0.477 60 K N 1.359 121.779 120.400 0.034 0.000 2.228 60 K HA -0.084 4.169 4.320 -0.113 0.000 0.202 60 K C -0.039 176.582 176.600 0.034 0.000 1.051 60 K CA 1.202 57.503 56.287 0.023 0.000 0.960 60 K CB 0.263 32.776 32.500 0.021 0.000 0.743 60 K HN 0.630 nan 8.250 nan 0.000 0.458 61 D N -0.381 120.060 120.400 0.068 0.000 2.584 61 D HA 0.200 4.772 4.640 -0.113 0.000 0.238 61 D C -2.359 174.010 176.300 0.116 0.000 1.302 61 D CA -1.480 52.562 54.000 0.070 0.000 0.884 61 D CB 1.472 42.304 40.800 0.054 0.000 1.456 61 D HN -0.153 nan 8.370 nan 0.000 0.528 62 P HA -0.037 nan 4.420 nan 0.000 0.218 62 P C 1.304 178.651 177.300 0.078 0.000 1.149 62 P CA 1.107 64.252 63.100 0.076 0.000 0.817 62 P CB 0.389 32.097 31.700 0.014 0.000 0.785 63 A N -0.748 122.107 122.820 0.059 0.000 1.892 63 A HA -0.185 4.067 4.320 -0.113 0.000 0.218 63 A C 1.490 179.117 177.584 0.072 0.000 1.188 63 A CA 1.520 53.587 52.037 0.050 0.000 0.631 63 A CB -0.951 18.070 19.000 0.034 0.000 0.822 63 A HN 0.181 nan 8.150 nan 0.000 0.447 64 N N -0.806 117.947 118.700 0.089 0.000 2.623 64 N HA 0.269 4.941 4.740 -0.113 0.000 0.256 64 N C -1.768 173.831 175.510 0.148 0.000 1.045 64 N CA -0.473 52.635 53.050 0.097 0.000 0.863 64 N CB 0.631 39.149 38.487 0.053 0.000 1.182 64 N HN 0.143 nan 8.380 nan 0.000 0.523 65 F N 2.538 122.505 119.950 0.028 0.000 2.472 65 F HA 0.246 4.705 4.527 -0.114 0.000 0.364 65 F C 0.052 175.889 175.800 0.061 0.000 1.090 65 F CA -0.133 57.892 58.000 0.041 0.000 1.188 65 F CB 0.777 39.808 39.000 0.051 0.000 1.105 65 F HN 0.342 nan 8.300 nan 0.000 0.536 66 Q N 5.731 125.233 119.800 -0.496 0.000 2.456 66 Q HA 0.153 4.426 4.340 -0.113 0.000 0.252 66 Q C 0.294 175.870 176.000 -0.706 0.000 1.042 66 Q CA -0.384 55.168 55.803 -0.418 0.000 0.766 66 Q CB 0.626 29.255 28.738 -0.182 0.000 1.196 66 Q HN 0.782 nan 8.270 nan 0.000 0.504 67 Y N 5.314 125.072 120.300 -0.903 0.000 2.081 67 Y HA -0.210 4.276 4.550 -0.108 0.000 0.280 67 Y C -1.090 174.671 175.900 -0.233 0.000 1.163 67 Y CA 2.372 60.085 58.100 -0.646 0.000 1.135 67 Y CB -0.577 37.742 38.460 -0.235 0.000 0.970 67 Y HN 0.593 nan 8.280 nan 0.000 0.498 68 P HA -0.257 nan 4.420 nan 0.000 0.214 68 P C 1.441 178.716 177.300 -0.041 0.000 1.163 68 P CA 2.764 65.899 63.100 0.058 0.000 0.889 68 P CB -0.356 31.441 31.700 0.162 0.000 0.790 69 A N -0.362 122.417 122.820 -0.068 0.000 1.930 69 A HA -0.190 4.063 4.320 -0.113 0.000 0.217 69 A C 2.145 179.679 177.584 -0.083 0.000 1.175 69 A CA 1.447 53.453 52.037 -0.052 0.000 0.627 69 A CB -0.941 18.029 19.000 -0.051 0.000 0.815 69 A HN 0.096 nan 8.150 nan 0.000 0.443 70 E N 0.426 120.521 120.200 -0.174 0.000 2.072 70 E HA -0.121 4.161 4.350 -0.113 0.000 0.190 70 E C 2.480 179.019 176.600 -0.101 0.000 0.982 70 E CA 1.501 57.839 56.400 -0.103 0.000 0.803 70 E CB -0.572 29.097 29.700 -0.051 0.000 0.755 70 E HN 0.756 nan 8.360 nan 0.000 0.453 71 S N 0.595 116.133 115.700 -0.269 0.000 2.402 71 S HA -0.067 4.335 4.470 -0.113 0.000 0.229 71 S C 2.245 176.818 174.600 -0.045 0.000 1.021 71 S CA 0.921 58.980 58.200 -0.235 0.000 0.974 71 S CB -0.486 62.387 63.200 -0.544 0.000 0.800 71 S HN 0.026 nan 8.310 nan 0.000 0.484 72 V N 1.543 121.441 119.914 -0.027 0.000 2.548 72 V HA -0.012 4.041 4.120 -0.113 0.000 0.249 72 V C 2.397 178.545 176.094 0.090 0.000 1.055 72 V CA 1.425 63.755 62.300 0.050 0.000 1.065 72 V CB -0.683 31.162 31.823 0.036 0.000 0.681 72 V HN 0.474 nan 8.190 nan 0.000 0.462 73 L N 0.988 122.241 121.223 0.050 0.000 2.109 73 L HA 0.066 4.338 4.340 -0.113 0.000 0.207 73 L C 2.420 179.343 176.870 0.088 0.000 1.086 73 L CA 2.203 57.079 54.840 0.060 0.000 0.760 73 L CB -0.975 41.110 42.059 0.044 0.000 0.910 73 L HN 0.193 nan 8.230 nan 0.000 0.437 74 A N -1.149 121.728 122.820 0.096 0.000 1.902 74 A HA -0.294 3.958 4.320 -0.113 0.000 0.217 74 A C 2.305 179.940 177.584 0.086 0.000 1.181 74 A CA 1.769 53.881 52.037 0.125 0.000 0.623 74 A CB -1.255 17.808 19.000 0.105 0.000 0.818 74 A HN 0.622 nan 8.150 nan 0.000 0.443 75 Y N 0.748 121.036 120.300 -0.019 0.000 2.333 75 Y HA -0.154 4.329 4.550 -0.111 0.000 0.290 75 Y C 2.054 177.929 175.900 -0.041 0.000 1.144 75 Y CA 1.992 60.068 58.100 -0.041 0.000 1.228 75 Y CB -0.148 38.296 38.460 -0.027 0.000 0.985 75 Y HN 0.323 nan 8.280 nan 0.000 0.542 76 K N -0.399 119.926 120.400 -0.124 0.000 2.020 76 K HA -0.060 4.192 4.320 -0.113 0.000 0.206 76 K C 1.830 178.317 176.600 -0.188 0.000 1.038 76 K CA 1.195 57.364 56.287 -0.198 0.000 0.947 76 K CB -0.094 32.371 32.500 -0.058 0.000 0.744 76 K HN 0.117 nan 8.250 nan 0.000 0.442 77 E N -0.142 119.993 120.200 -0.109 0.000 2.338 77 E HA -0.058 4.225 4.350 -0.113 0.000 0.197 77 E C 1.004 177.395 176.600 -0.349 0.000 1.007 77 E CA 1.008 57.314 56.400 -0.156 0.000 0.849 77 E CB 0.164 29.860 29.700 -0.006 0.000 0.774 77 E HN 0.592 nan 8.360 nan 0.000 0.506 78 G N 1.369 109.980 108.800 -0.316 0.000 2.131 78 G HA2 -0.197 3.695 3.960 -0.113 0.000 0.201 78 G HA3 -0.197 3.695 3.960 -0.113 0.000 0.201 78 G C 0.232 174.931 174.900 -0.335 0.000 1.000 78 G CA -0.069 44.839 45.100 -0.321 0.000 0.680 78 G HN 0.330 nan 8.290 nan 0.000 0.514 79 H N -0.123 118.934 119.070 -0.022 0.000 2.568 79 H HA 0.353 4.841 4.556 -0.113 0.000 0.302 79 H C 1.339 176.671 175.328 0.006 0.000 1.065 79 H CA -0.030 56.014 56.048 -0.006 0.000 1.140 79 H CB 0.204 29.965 29.762 -0.001 0.000 1.474 79 H HN 0.351 nan 8.280 nan 0.000 0.545 80 L N 0.567 121.834 121.223 0.074 0.000 2.399 80 L HA 0.120 4.392 4.340 -0.113 0.000 0.266 80 L C 1.034 177.937 176.870 0.055 0.000 1.114 80 L CA -0.344 54.538 54.840 0.070 0.000 0.804 80 L CB 1.109 43.203 42.059 0.060 0.000 1.146 80 L HN 0.080 nan 8.230 nan 0.000 0.451 81 S N 2.506 118.241 115.700 0.058 0.000 2.558 81 S HA 0.037 4.439 4.470 -0.113 0.000 0.291 81 S C -1.249 173.375 174.600 0.041 0.000 1.306 81 S CA -1.037 57.191 58.200 0.046 0.000 1.056 81 S CB 0.696 63.923 63.200 0.045 0.000 0.836 81 S HN 0.448 nan 8.310 nan 0.000 0.504 82 P HA -0.129 nan 4.420 nan 0.000 0.220 82 P C 0.615 177.949 177.300 0.058 0.000 1.148 82 P CA 1.096 64.219 63.100 0.039 0.000 0.803 82 P CB -0.068 31.651 31.700 0.033 0.000 0.782 83 D N -0.221 120.222 120.400 0.071 0.000 2.213 83 D HA -0.076 4.496 4.640 -0.113 0.000 0.205 83 D C 2.103 178.495 176.300 0.155 0.000 0.961 83 D CA 0.524 54.598 54.000 0.123 0.000 0.853 83 D CB -1.224 39.654 40.800 0.131 0.000 0.967 83 D HN 0.221 nan 8.370 nan 0.000 0.496 84 I N 0.498 121.132 120.570 0.107 0.000 2.286 84 I HA -0.192 3.910 4.170 -0.113 0.000 0.245 84 I C 2.374 178.501 176.117 0.017 0.000 1.104 84 I CA 0.497 61.843 61.300 0.078 0.000 1.397 84 I CB -0.039 37.995 38.000 0.057 0.000 1.072 84 I HN -0.093 nan 8.210 nan 0.000 0.417 85 V N 1.296 121.218 119.914 0.014 0.000 2.287 85 V HA -0.332 3.721 4.120 -0.113 0.000 0.248 85 V C 2.757 178.858 176.094 0.011 0.000 1.053 85 V CA 2.143 64.435 62.300 -0.013 0.000 1.027 85 V CB -1.047 30.777 31.823 0.002 0.000 0.646 85 V HN 0.504 nan 8.190 nan 0.000 0.447 86 A N -0.615 122.237 122.820 0.054 0.000 1.933 86 A HA -0.199 4.053 4.320 -0.113 0.000 0.218 86 A C 2.197 179.848 177.584 0.112 0.000 1.175 86 A CA 1.667 53.752 52.037 0.080 0.000 0.628 86 A CB -0.386 18.671 19.000 0.095 0.000 0.814 86 A HN 0.532 nan 8.150 nan 0.000 0.444 87 E N 0.026 120.312 120.200 0.143 0.000 2.107 87 E HA -0.157 4.126 4.350 -0.113 0.000 0.191 87 E C 2.105 178.814 176.600 0.182 0.000 0.982 87 E CA 1.078 57.609 56.400 0.219 0.000 0.809 87 E CB -0.411 29.450 29.700 0.268 0.000 0.756 87 E HN 0.780 nan 8.360 nan 0.000 0.459 88 Q N 0.337 120.156 119.800 0.031 0.000 2.291 88 Q HA -0.058 4.215 4.340 -0.113 0.000 0.205 88 Q C 1.844 177.899 176.000 0.091 0.000 0.970 88 Q CA 0.791 56.540 55.803 -0.090 0.000 0.876 88 Q CB 0.018 28.364 28.738 -0.654 0.000 0.935 88 Q HN 0.164 nan 8.270 nan 0.000 0.455 89 K N 0.409 120.861 120.400 0.086 0.000 2.305 89 K HA -0.015 4.238 4.320 -0.113 0.000 0.199 89 K C 1.762 178.440 176.600 0.130 0.000 1.047 89 K CA 0.506 56.856 56.287 0.105 0.000 0.976 89 K CB 0.234 32.777 32.500 0.072 0.000 0.765 89 K HN 0.070 nan 8.250 nan 0.000 0.474 90 K N 0.907 121.398 120.400 0.152 0.000 2.031 90 K HA -0.007 4.246 4.320 -0.113 0.000 0.205 90 K C 2.106 178.807 176.600 0.167 0.000 1.049 90 K CA 0.802 57.179 56.287 0.150 0.000 0.939 90 K CB -0.033 32.566 32.500 0.166 0.000 0.717 90 K HN 0.026 nan 8.250 nan 0.000 0.438 91 L N 1.024 122.383 121.223 0.227 0.000 1.955 91 L HA -0.234 4.039 4.340 -0.113 0.000 0.213 91 L C 2.525 179.466 176.870 0.118 0.000 1.072 91 L CA 1.358 56.304 54.840 0.176 0.000 0.755 91 L CB -0.451 41.734 42.059 0.210 0.000 0.888 91 L HN 0.185 nan 8.230 nan 0.000 0.432 92 E N 0.111 120.444 120.200 0.221 0.000 2.169 92 E HA -0.281 4.001 4.350 -0.113 0.000 0.202 92 E C 1.945 178.630 176.600 0.142 0.000 1.016 92 E CA 1.906 58.439 56.400 0.222 0.000 0.817 92 E CB -0.133 29.730 29.700 0.273 0.000 0.736 92 E HN 0.472 nan 8.360 nan 0.000 0.462 93 A N 0.230 123.126 122.820 0.125 0.000 1.898 93 A HA 0.327 4.579 4.320 -0.113 0.000 0.214 93 A C 1.442 179.084 177.584 0.098 0.000 1.183 93 A CA 0.775 52.869 52.037 0.096 0.000 0.622 93 A CB -0.663 18.388 19.000 0.085 0.000 0.824 93 A HN 0.333 nan 8.150 nan 0.000 0.444 94 A N 0.086 122.974 122.820 0.114 0.000 2.498 94 A HA 0.315 4.568 4.320 -0.113 0.000 0.239 94 A C 0.537 178.230 177.584 0.182 0.000 1.068 94 A CA 0.337 52.459 52.037 0.141 0.000 0.766 94 A CB 0.158 19.239 19.000 0.135 0.000 1.003 94 A HN 0.409 nan 8.150 nan 0.000 0.497 95 D N -0.013 120.536 120.400 0.248 0.000 2.431 95 D HA 0.117 4.690 4.640 -0.113 0.000 0.235 95 D C -0.030 176.614 176.300 0.574 0.000 0.980 95 D CA 0.749 54.954 54.000 0.342 0.000 0.912 95 D CB 0.249 41.131 40.800 0.138 0.000 1.056 95 D HN 0.391 nan 8.370 nan 0.000 0.494 96 L N 0.971 122.491 121.223 0.494 0.000 2.362 96 L HA 0.437 4.709 4.340 -0.113 0.000 0.271 96 L C -1.325 175.636 176.870 0.152 0.000 1.002 96 L CA -0.636 54.439 54.840 0.392 0.000 0.818 96 L CB 2.259 44.481 42.059 0.272 0.000 1.298 96 L HN -0.328 nan 8.230 nan 0.000 0.420 97 V N 6.153 126.118 119.914 0.085 0.000 2.482 97 V HA 0.467 4.520 4.120 -0.113 0.000 0.295 97 V C -0.248 175.722 176.094 -0.206 0.000 1.026 97 V CA -0.428 61.807 62.300 -0.109 0.000 0.856 97 V CB 1.515 33.292 31.823 -0.076 0.000 1.001 97 V HN 0.600 nan 8.190 nan 0.000 0.424 98 I N 4.769 125.170 120.570 -0.280 0.000 2.321 98 I HA 0.431 4.533 4.170 -0.113 0.000 0.291 98 I C -0.836 175.077 176.117 -0.339 0.000 0.998 98 I CA -0.200 61.010 61.300 -0.151 0.000 1.227 98 I CB 1.167 39.156 38.000 -0.018 0.000 1.368 98 I HN 0.434 nan 8.210 nan 0.000 0.466 99 F N 4.754 124.718 119.950 0.024 0.000 2.303 99 F HA 0.280 4.742 4.527 -0.109 0.000 0.368 99 F C 0.555 176.459 175.800 0.173 0.000 1.105 99 F CA -0.599 57.434 58.000 0.055 0.000 1.153 99 F CB 0.717 39.782 39.000 0.109 0.000 1.362 99 F HN 0.438 nan 8.300 nan 0.000 0.511 100 Q N 5.300 125.195 119.800 0.157 0.000 2.294 100 Q HA 0.551 4.823 4.340 -0.113 0.000 0.257 100 Q C -1.129 175.018 176.000 0.244 0.000 0.955 100 Q CA -0.150 55.704 55.803 0.085 0.000 0.936 100 Q CB 0.455 29.176 28.738 -0.028 0.000 1.188 100 Q HN 0.486 nan 8.270 nan 0.000 0.420 101 F N 1.800 121.729 119.950 -0.034 0.000 2.799 101 F HA 0.748 5.206 4.527 -0.115 0.000 0.316 101 F C -3.117 172.682 175.800 -0.001 0.000 1.155 101 F CA -2.196 55.810 58.000 0.010 0.000 0.916 101 F CB 0.997 40.009 39.000 0.021 0.000 1.294 101 F HN 0.348 nan 8.300 nan 0.000 0.447 102 P HA 0.339 nan 4.420 nan 0.000 0.298 102 P C -1.082 176.267 177.300 0.082 0.000 1.314 102 P CA -0.269 62.836 63.100 0.007 0.000 0.854 102 P CB 2.346 34.125 31.700 0.131 0.000 1.019 103 L N 3.620 124.790 121.223 -0.088 0.000 2.513 103 L HA 0.074 4.346 4.340 -0.113 0.000 0.272 103 L C 0.069 176.945 176.870 0.010 0.000 1.187 103 L CA 1.217 56.050 54.840 -0.011 0.000 0.895 103 L CB -0.363 41.586 42.059 -0.183 0.000 1.147 103 L HN 0.337 nan 8.230 nan 0.000 0.483 104 Q N 5.129 124.988 119.800 0.098 0.000 2.303 104 Q HA 0.188 4.460 4.340 -0.113 0.000 0.267 104 Q C -1.329 174.803 176.000 0.220 0.000 1.011 104 Q CA -0.626 55.214 55.803 0.061 0.000 0.740 104 Q CB 0.980 29.795 28.738 0.128 0.000 1.250 104 Q HN 0.765 nan 8.270 nan 0.000 0.458 105 W N 3.287 124.666 121.300 0.131 0.000 6.190 105 W HA -0.279 4.369 4.660 -0.020 0.000 0.423 105 W C -0.505 176.247 176.519 0.388 0.000 1.680 105 W CA -0.116 57.392 57.345 0.272 0.000 1.036 105 W CB -1.610 27.959 29.460 0.182 0.000 2.908 105 W HN 0.864 nan 8.180 nan 0.000 1.429 106 F N -1.399 118.670 119.950 0.198 0.000 3.100 106 F HA -0.267 4.212 4.527 -0.081 0.000 0.283 106 F C 1.341 177.221 175.800 0.132 0.000 0.841 106 F CA 1.638 59.720 58.000 0.138 0.000 1.026 106 F CB -1.604 37.489 39.000 0.155 0.000 1.209 106 F HN 0.371 nan 8.300 nan 0.000 0.487 107 G N -1.387 107.577 108.800 0.273 0.000 2.731 107 G HA2 0.607 4.499 3.960 -0.113 0.000 0.309 107 G HA3 0.607 4.499 3.960 -0.113 0.000 0.309 107 G C -0.820 174.204 174.900 0.207 0.000 1.273 107 G CA -0.157 45.071 45.100 0.214 0.000 0.798 107 G HN 0.648 nan 8.290 nan 0.000 0.509 108 V N -1.366 118.583 119.914 0.059 0.000 2.785 108 V HA 0.671 4.724 4.120 -0.113 0.000 0.300 108 V C -2.397 173.679 176.094 -0.030 0.000 1.062 108 V CA -1.848 60.350 62.300 -0.171 0.000 1.029 108 V CB 0.954 32.480 31.823 -0.494 0.000 1.024 108 V HN 0.466 nan 8.190 nan 0.000 0.477 109 P HA 0.207 nan 4.420 nan 0.000 0.266 109 P C 0.817 178.127 177.300 0.017 0.000 1.195 109 P CA 0.659 63.791 63.100 0.054 0.000 0.768 109 P CB 0.815 32.566 31.700 0.086 0.000 0.838 110 A N 3.895 126.750 122.820 0.057 0.000 1.903 110 A HA -0.256 3.997 4.320 -0.113 0.000 0.219 110 A C 2.045 179.636 177.584 0.012 0.000 1.191 110 A CA 1.892 53.952 52.037 0.038 0.000 0.638 110 A CB -1.637 17.393 19.000 0.049 0.000 0.823 110 A HN 0.685 nan 8.150 nan 0.000 0.451 111 I N -1.265 119.300 120.570 -0.009 0.000 2.264 111 I HA -0.230 3.873 4.170 -0.113 0.000 0.248 111 I C 2.218 178.327 176.117 -0.013 0.000 1.111 111 I CA 1.613 62.899 61.300 -0.024 0.000 1.382 111 I CB 0.002 37.888 38.000 -0.190 0.000 1.060 111 I HN 0.412 nan 8.210 nan 0.000 0.418 112 L N 0.810 121.959 121.223 -0.124 0.000 2.179 112 L HA -0.117 4.156 4.340 -0.113 0.000 0.208 112 L C 2.249 178.947 176.870 -0.286 0.000 1.096 112 L CA 1.673 56.334 54.840 -0.297 0.000 0.779 112 L CB -0.734 41.075 42.059 -0.416 0.000 0.922 112 L HN 0.051 nan 8.230 nan 0.000 0.443 113 K N -0.056 120.294 120.400 -0.082 0.000 2.063 113 K HA -0.066 4.187 4.320 -0.113 0.000 0.208 113 K C 1.978 178.633 176.600 0.092 0.000 1.048 113 K CA 1.703 58.035 56.287 0.075 0.000 0.928 113 K CB -0.985 31.549 32.500 0.057 0.000 0.713 113 K HN 0.364 nan 8.250 nan 0.000 0.442 114 G N -0.697 108.153 108.800 0.085 0.000 2.443 114 G HA2 -0.248 3.645 3.960 -0.113 0.000 0.219 114 G HA3 -0.248 3.645 3.960 -0.113 0.000 0.219 114 G C 1.376 176.424 174.900 0.247 0.000 1.131 114 G CA 0.598 45.776 45.100 0.129 0.000 0.775 114 G HN 0.547 nan 8.290 nan 0.000 0.547 115 W N 0.819 122.142 121.300 0.038 0.000 2.363 115 W HA 0.040 4.630 4.660 -0.116 0.000 0.296 115 W C 1.897 178.341 176.519 -0.126 0.000 1.212 115 W CA 0.975 58.297 57.345 -0.039 0.000 1.260 115 W CB -0.148 28.958 29.460 -0.589 0.000 1.131 115 W HN 0.131 nan 8.180 nan 0.000 0.530 116 F N 0.972 120.904 119.950 -0.030 0.000 2.098 116 F HA -0.102 4.355 4.527 -0.117 0.000 0.294 116 F C 2.341 178.011 175.800 -0.217 0.000 1.107 116 F CA 1.947 59.678 58.000 -0.448 0.000 1.234 116 F CB -1.316 37.416 39.000 -0.448 0.000 1.002 116 F HN -0.085 nan 8.300 nan 0.000 0.472 117 E N -0.048 120.228 120.200 0.128 0.000 2.118 117 E HA -0.211 4.071 4.350 -0.113 0.000 0.195 117 E C 2.160 178.849 176.600 0.148 0.000 0.992 117 E CA 1.235 57.695 56.400 0.100 0.000 0.804 117 E CB -0.216 29.497 29.700 0.021 0.000 0.741 117 E HN 0.424 nan 8.360 nan 0.000 0.458 118 R N -0.016 120.559 120.500 0.125 0.000 2.223 118 R HA 0.062 4.334 4.340 -0.113 0.000 0.198 118 R C 2.090 178.477 176.300 0.146 0.000 0.984 118 R CA 0.423 56.627 56.100 0.174 0.000 1.018 118 R CB 0.405 30.786 30.300 0.136 0.000 0.945 118 R HN 0.053 nan 8.270 nan 0.000 0.479 119 V N 0.021 119.957 119.914 0.037 0.000 2.795 119 V HA 0.026 4.078 4.120 -0.113 0.000 0.243 119 V C 0.539 176.945 176.094 0.521 0.000 1.069 119 V CA 0.670 63.009 62.300 0.065 0.000 1.089 119 V CB -0.088 31.474 31.823 -0.436 0.000 0.756 119 V HN 0.042 nan 8.190 nan 0.000 0.471 120 F N 2.225 122.292 119.950 0.196 0.000 2.662 120 F HA 0.284 4.745 4.527 -0.110 0.000 0.365 120 F C 0.560 176.542 175.800 0.304 0.000 1.222 120 F CA -1.117 57.064 58.000 0.302 0.000 1.315 120 F CB -1.150 37.998 39.000 0.247 0.000 1.711 120 F HN -0.029 nan 8.300 nan 0.000 0.651 121 I N 0.306 121.145 120.570 0.448 0.000 2.720 121 I HA 0.171 4.274 4.170 -0.113 0.000 0.287 121 I C 1.364 177.488 176.117 0.012 0.000 1.090 121 I CA -0.396 61.048 61.300 0.239 0.000 1.384 121 I CB 0.334 38.390 38.000 0.093 0.000 1.420 121 I HN 0.322 nan 8.210 nan 0.000 0.575 122 G N 2.766 111.498 108.800 -0.113 0.000 2.630 122 G HA2 0.139 4.031 3.960 -0.113 0.000 0.236 122 G HA3 0.139 4.031 3.960 -0.113 0.000 0.236 122 G C 0.649 175.231 174.900 -0.529 0.000 1.248 122 G CA 0.065 44.730 45.100 -0.725 0.000 0.844 122 G HN 0.807 nan 8.290 nan 0.000 0.588 123 E N -0.910 118.916 120.200 -0.623 0.000 4.540 123 E HA -0.323 3.960 4.350 -0.113 0.000 0.175 123 E C 1.401 177.764 176.600 -0.395 0.000 1.236 123 E CA 2.159 58.365 56.400 -0.323 0.000 2.396 123 E CB -1.421 28.286 29.700 0.013 0.000 1.797 123 E HN 0.595 nan 8.360 nan 0.000 0.437 124 F N 1.117 120.581 119.950 -0.810 0.000 2.039 124 F HA 0.087 4.546 4.527 -0.114 0.000 0.294 124 F C 2.323 177.713 175.800 -0.682 0.000 1.130 124 F CA 2.994 60.457 58.000 -0.895 0.000 1.189 124 F CB -0.696 37.546 39.000 -1.264 0.000 0.983 124 F HN 0.145 nan 8.300 nan 0.000 0.471 125 A N -1.547 120.612 122.820 -1.102 0.000 1.984 125 A HA 0.180 4.432 4.320 -0.113 0.000 0.214 125 A C -0.305 176.684 177.584 -0.992 0.000 1.173 125 A CA 1.038 52.248 52.037 -1.378 0.000 0.673 125 A CB -0.776 17.736 19.000 -0.813 0.000 0.830 125 A HN 0.662 nan 8.150 nan 0.000 0.453 126 Y N -2.227 117.636 120.300 -0.728 0.000 2.609 126 Y HA 0.625 5.110 4.550 -0.109 0.000 0.336 126 Y C -0.716 174.861 175.900 -0.540 0.000 1.129 126 Y CA -0.912 56.777 58.100 -0.686 0.000 1.040 126 Y CB 0.641 38.764 38.460 -0.562 0.000 1.310 126 Y HN 0.050 nan 8.280 nan 0.000 0.460 127 T N -1.052 113.163 114.554 -0.565 0.000 2.881 127 T HA 0.343 4.625 4.350 -0.113 0.000 0.290 127 T C -0.438 174.134 174.700 -0.213 0.000 1.000 127 T CA -0.579 61.272 62.100 -0.415 0.000 0.978 127 T CB 0.758 69.469 68.868 -0.261 0.000 0.997 127 T HN 0.708 nan 8.240 nan 0.000 0.443 128 Y N 2.000 122.331 120.300 0.052 0.000 2.403 128 Y HA 0.083 4.565 4.550 -0.114 0.000 0.291 128 Y C 2.591 178.537 175.900 0.076 0.000 1.143 128 Y CA 1.054 59.233 58.100 0.131 0.000 1.257 128 Y CB -0.643 37.941 38.460 0.207 0.000 0.984 128 Y HN 0.909 nan 8.280 nan 0.000 0.550 129 A N 0.801 123.724 122.820 0.172 0.000 1.833 129 A HA 0.259 4.511 4.320 -0.113 0.000 0.215 129 A C 1.678 179.275 177.584 0.022 0.000 1.275 129 A CA 0.563 52.674 52.037 0.122 0.000 0.602 129 A CB -1.268 17.779 19.000 0.078 0.000 0.929 129 A HN 0.230 nan 8.150 nan 0.000 0.462 130 A N 0.508 123.285 122.820 -0.072 0.000 3.051 130 A HA 0.468 4.720 4.320 -0.113 0.000 0.275 130 A C 0.524 177.933 177.584 -0.291 0.000 1.900 130 A CA 0.008 51.958 52.037 -0.146 0.000 1.496 130 A CB -1.155 17.744 19.000 -0.169 0.000 1.013 130 A HN 0.537 nan 8.150 nan 0.000 0.611 131 M N 0.033 119.471 119.600 -0.270 0.000 2.159 131 M HA 0.357 4.770 4.480 -0.113 0.000 0.293 131 M C 0.935 176.976 176.300 -0.431 0.000 1.186 131 M CA -0.352 54.608 55.300 -0.568 0.000 1.073 131 M CB 0.039 32.441 32.600 -0.330 0.000 1.419 131 M HN 0.666 nan 8.290 nan 0.000 0.490 132 Y N -0.221 119.665 120.300 -0.689 0.000 2.447 132 Y HA -0.496 3.985 4.550 -0.115 0.000 0.422 132 Y C 1.678 177.225 175.900 -0.589 0.000 0.962 132 Y CA 2.074 59.764 58.100 -0.683 0.000 2.677 132 Y CB -1.824 36.362 38.460 -0.456 0.000 0.964 132 Y HN 0.677 nan 8.280 nan 0.000 0.655 133 D N -0.112 120.199 120.400 -0.149 0.000 2.192 133 D HA -0.196 4.376 4.640 -0.113 0.000 0.189 133 D C 1.560 177.792 176.300 -0.113 0.000 1.007 133 D CA 2.515 56.473 54.000 -0.068 0.000 0.859 133 D CB -0.251 40.572 40.800 0.037 0.000 0.936 133 D HN 0.454 nan 8.370 nan 0.000 0.447 134 K N 0.377 120.697 120.400 -0.133 0.000 2.417 134 K HA 0.206 4.458 4.320 -0.113 0.000 0.196 134 K C 1.017 177.466 176.600 -0.252 0.000 1.023 134 K CA -0.138 56.060 56.287 -0.148 0.000 1.122 134 K CB 0.657 33.100 32.500 -0.095 0.000 0.850 134 K HN 0.083 nan 8.250 nan 0.000 0.521 135 G N 2.418 110.996 108.800 -0.370 0.000 2.732 135 G HA2 -0.049 3.843 3.960 -0.113 0.000 0.244 135 G HA3 -0.049 3.843 3.960 -0.113 0.000 0.244 135 G C -1.818 172.793 174.900 -0.481 0.000 1.226 135 G CA -0.890 43.900 45.100 -0.515 0.000 0.860 135 G HN -0.078 nan 8.290 nan 0.000 0.583 136 P HA -0.039 nan 4.420 nan 0.000 0.216 136 P C 1.009 177.996 177.300 -0.521 0.000 1.153 136 P CA 0.926 63.625 63.100 -0.668 0.000 0.848 136 P CB 0.070 31.149 31.700 -1.036 0.000 0.787 137 F N -0.096 119.521 119.950 -0.556 0.000 2.676 137 F HA 0.185 4.644 4.527 -0.114 0.000 0.300 137 F C 1.856 177.370 175.800 -0.476 0.000 1.160 137 F CA -0.598 57.006 58.000 -0.660 0.000 1.401 137 F CB -1.279 36.931 39.000 -1.317 0.000 1.037 137 F HN -0.058 nan 8.300 nan 0.000 0.522 138 R N -1.034 119.367 120.500 -0.165 0.000 2.159 138 R HA -0.105 4.168 4.340 -0.113 0.000 0.237 138 R C 1.309 177.628 176.300 0.031 0.000 1.131 138 R CA 1.684 57.741 56.100 -0.071 0.000 0.982 138 R CB -0.901 29.347 30.300 -0.086 0.000 0.868 138 R HN 0.049 nan 8.270 nan 0.000 0.453 139 S N -0.037 115.697 115.700 0.056 0.000 2.631 139 S HA 0.132 4.534 4.470 -0.113 0.000 0.217 139 S C -0.219 174.531 174.600 0.250 0.000 0.958 139 S CA 0.000 58.287 58.200 0.145 0.000 0.920 139 S CB 0.124 63.403 63.200 0.131 0.000 0.776 139 S HN 0.308 nan 8.310 nan 0.000 0.517 140 K N 1.283 121.807 120.400 0.206 0.000 2.221 140 K HA 0.501 4.753 4.320 -0.113 0.000 0.243 140 K C -0.619 176.248 176.600 0.446 0.000 0.968 140 K CA -0.712 55.789 56.287 0.357 0.000 0.846 140 K CB 1.510 34.146 32.500 0.227 0.000 1.141 140 K HN -0.033 nan 8.250 nan 0.000 0.434 141 K N 0.718 121.400 120.400 0.470 0.000 2.316 141 K HA 0.669 4.921 4.320 -0.113 0.000 0.251 141 K C -1.231 175.536 176.600 0.278 0.000 0.934 141 K CA -0.924 55.538 56.287 0.291 0.000 0.802 141 K CB 2.198 34.646 32.500 -0.087 0.000 1.171 141 K HN 0.655 nan 8.250 nan 0.000 0.426 142 A N 1.719 124.595 122.820 0.094 0.000 2.435 142 A HA 0.761 5.014 4.320 -0.113 0.000 0.304 142 A C -1.115 176.501 177.584 0.054 0.000 1.064 142 A CA -0.683 51.304 52.037 -0.084 0.000 0.727 142 A CB 1.422 20.043 19.000 -0.632 0.000 1.284 142 A HN 0.363 nan 8.150 nan 0.000 0.415 143 V N 1.524 121.516 119.914 0.130 0.000 2.925 143 V HA 0.519 4.572 4.120 -0.113 0.000 0.311 143 V C -0.733 175.488 176.094 0.210 0.000 1.104 143 V CA -0.489 61.902 62.300 0.152 0.000 0.954 143 V CB 1.941 33.866 31.823 0.171 0.000 1.022 143 V HN 0.770 nan 8.190 nan 0.000 0.427 144 L N 2.513 123.814 121.223 0.130 0.000 2.298 144 L HA 0.566 4.838 4.340 -0.113 0.000 0.284 144 L C 0.022 176.823 176.870 -0.115 0.000 1.013 144 L CA -0.154 54.763 54.840 0.127 0.000 0.824 144 L CB 1.794 43.943 42.059 0.150 0.000 1.221 144 L HN 0.694 nan 8.230 nan 0.000 0.418 145 S N 5.123 120.689 115.700 -0.224 0.000 2.461 145 S HA 0.647 5.049 4.470 -0.113 0.000 0.322 145 S C -0.341 173.922 174.600 -0.562 0.000 1.063 145 S CA -0.483 57.405 58.200 -0.519 0.000 1.120 145 S CB 0.063 62.815 63.200 -0.746 0.000 0.968 145 S HN 0.434 nan 8.310 nan 0.000 0.467 146 I N 3.385 123.583 120.570 -0.620 0.000 2.982 146 I HA 0.586 4.689 4.170 -0.113 0.000 0.312 146 I C 0.174 175.972 176.117 -0.532 0.000 1.041 146 I CA -0.901 59.936 61.300 -0.772 0.000 1.053 146 I CB 2.428 39.946 38.000 -0.802 0.000 1.248 146 I HN 0.614 nan 8.210 nan 0.000 0.471 147 T N -0.728 113.557 114.554 -0.450 0.000 2.912 147 T HA 0.680 4.962 4.350 -0.113 0.000 0.299 147 T C -0.564 173.985 174.700 -0.252 0.000 1.052 147 T CA -0.681 61.254 62.100 -0.275 0.000 0.996 147 T CB 1.892 70.697 68.868 -0.105 0.000 1.070 147 T HN 0.828 nan 8.240 nan 0.000 0.465 148 T N -1.137 113.299 114.554 -0.196 0.000 2.901 148 T HA 0.722 5.004 4.350 -0.113 0.000 0.293 148 T C 1.158 175.842 174.700 -0.026 0.000 1.084 148 T CA -0.203 61.833 62.100 -0.108 0.000 1.008 148 T CB 1.505 70.350 68.868 -0.038 0.000 1.170 148 T HN 0.880 nan 8.240 nan 0.000 0.509 149 G N 0.011 108.803 108.800 -0.014 0.000 2.510 149 G HA2 0.433 4.325 3.960 -0.113 0.000 0.212 149 G HA3 0.433 4.325 3.960 -0.113 0.000 0.212 149 G C 0.778 175.664 174.900 -0.024 0.000 1.151 149 G CA 0.066 45.150 45.100 -0.027 0.000 0.817 149 G HN 1.111 nan 8.290 nan 0.000 0.534 150 G N 0.728 109.568 108.800 0.067 0.000 2.432 150 G HA2 0.419 4.311 3.960 -0.113 0.000 0.257 150 G HA3 0.419 4.311 3.960 -0.113 0.000 0.257 150 G C 0.470 175.450 174.900 0.133 0.000 1.238 150 G CA 0.502 45.635 45.100 0.054 0.000 0.838 150 G HN 0.560 nan 8.290 nan 0.000 0.547 151 S N 0.956 116.624 115.700 -0.054 0.000 2.600 151 S HA 0.380 4.783 4.470 -0.113 0.000 0.265 151 S C 1.798 176.244 174.600 -0.256 0.000 1.325 151 S CA 0.052 58.205 58.200 -0.078 0.000 1.002 151 S CB 1.353 64.465 63.200 -0.147 0.000 0.921 151 S HN 0.956 nan 8.310 nan 0.000 0.554 152 G N 1.134 109.600 108.800 -0.556 0.000 2.469 152 G HA2 -0.268 3.625 3.960 -0.113 0.000 0.219 152 G HA3 -0.268 3.625 3.960 -0.113 0.000 0.219 152 G C 1.693 176.305 174.900 -0.480 0.000 1.150 152 G CA 1.176 45.640 45.100 -1.059 0.000 0.763 152 G HN 1.082 nan 8.290 nan 0.000 0.561 153 S N 0.523 116.042 115.700 -0.303 0.000 2.383 153 S HA -0.137 4.265 4.470 -0.113 0.000 0.229 153 S C 2.370 176.835 174.600 -0.226 0.000 1.030 153 S CA 1.678 59.752 58.200 -0.209 0.000 1.002 153 S CB -0.433 62.667 63.200 -0.166 0.000 0.829 153 S HN 0.354 nan 8.310 nan 0.000 0.467 154 M N -0.262 119.144 119.600 -0.324 0.000 2.267 154 M HA -0.067 4.346 4.480 -0.113 0.000 0.263 154 M C 0.827 176.869 176.300 -0.430 0.000 1.063 154 M CA 1.476 56.495 55.300 -0.469 0.000 1.090 154 M CB -0.497 31.689 32.600 -0.691 0.000 1.392 154 M HN 0.391 nan 8.290 nan 0.000 0.422 155 Y N -0.233 120.015 120.300 -0.086 0.000 2.625 155 Y HA 0.180 4.659 4.550 -0.119 0.000 0.285 155 Y C 1.494 177.381 175.900 -0.022 0.000 1.168 155 Y CA -0.800 57.303 58.100 0.006 0.000 1.250 155 Y CB -0.468 38.020 38.460 0.047 0.000 1.130 155 Y HN 0.115 nan 8.280 nan 0.000 0.526 156 S N -1.161 114.563 115.700 0.039 0.000 2.607 156 S HA 0.262 4.665 4.470 -0.113 0.000 0.272 156 S C 1.152 175.774 174.600 0.036 0.000 1.166 156 S CA -0.623 57.589 58.200 0.020 0.000 1.021 156 S CB 0.319 63.498 63.200 -0.034 0.000 1.113 156 S HN 0.279 nan 8.310 nan 0.000 0.531 157 L N -0.032 121.203 121.223 0.020 0.000 2.376 157 L HA -0.003 4.269 4.340 -0.113 0.000 0.219 157 L C 1.482 178.358 176.870 0.009 0.000 1.133 157 L CA 0.881 55.733 54.840 0.021 0.000 0.816 157 L CB -0.750 41.318 42.059 0.015 0.000 0.933 157 L HN 0.635 nan 8.230 nan 0.000 0.449 158 Q N -0.407 119.389 119.800 -0.008 0.000 2.189 158 Q HA 0.249 4.521 4.340 -0.113 0.000 0.223 158 Q C 0.781 176.758 176.000 -0.040 0.000 0.828 158 Q CA -0.002 55.789 55.803 -0.020 0.000 0.967 158 Q CB 0.533 29.256 28.738 -0.025 0.000 1.139 158 Q HN 0.216 nan 8.270 nan 0.000 0.497 159 G N 0.493 109.267 108.800 -0.044 0.000 2.467 159 G HA2 0.219 4.111 3.960 -0.113 0.000 0.257 159 G HA3 0.219 4.111 3.960 -0.113 0.000 0.257 159 G C 0.392 175.241 174.900 -0.085 0.000 1.227 159 G CA -0.545 44.497 45.100 -0.096 0.000 0.835 159 G HN 0.349 nan 8.290 nan 0.000 0.556 160 I N 0.675 121.147 120.570 -0.164 0.000 2.454 160 I HA -0.163 3.939 4.170 -0.113 0.000 0.254 160 I C 1.916 178.027 176.117 -0.011 0.000 1.156 160 I CA 0.918 62.144 61.300 -0.123 0.000 1.433 160 I CB 0.157 38.045 38.000 -0.186 0.000 1.082 160 I HN 0.535 nan 8.210 nan 0.000 0.432 161 H N 0.765 119.831 119.070 -0.006 0.000 2.482 161 H HA 0.271 4.762 4.556 -0.108 0.000 0.286 161 H C 1.157 176.644 175.328 0.266 0.000 1.017 161 H CA 0.762 56.917 56.048 0.179 0.000 1.322 161 H CB -0.150 29.666 29.762 0.089 0.000 1.426 161 H HN 0.493 nan 8.280 nan 0.000 0.546 162 G N 0.189 109.160 108.800 0.285 0.000 2.362 162 G HA2 -0.187 3.706 3.960 -0.113 0.000 0.517 162 G HA3 -0.187 3.706 3.960 -0.113 0.000 0.517 162 G C -1.366 173.692 174.900 0.263 0.000 1.256 162 G CA -0.343 44.899 45.100 0.236 0.000 1.027 162 G HN 0.258 nan 8.290 nan 0.000 0.491 163 D N -0.137 120.383 120.400 0.200 0.000 2.295 163 D HA 0.477 5.049 4.640 -0.113 0.000 0.248 163 D C 1.574 177.999 176.300 0.208 0.000 1.154 163 D CA -0.327 53.777 54.000 0.173 0.000 0.857 163 D CB 1.300 42.157 40.800 0.095 0.000 1.117 163 D HN 0.512 nan 8.370 nan 0.000 0.468 164 M N 4.072 123.799 119.600 0.212 0.000 2.358 164 M HA -0.093 4.320 4.480 -0.113 0.000 0.264 164 M C 0.982 177.350 176.300 0.112 0.000 1.064 164 M CA 1.415 56.792 55.300 0.129 0.000 1.093 164 M CB -0.300 32.357 32.600 0.095 0.000 1.401 164 M HN 0.364 nan 8.290 nan 0.000 0.440 165 N N -0.507 118.262 118.700 0.115 0.000 2.381 165 N HA -0.082 4.590 4.740 -0.113 0.000 0.182 165 N C 1.502 177.108 175.510 0.159 0.000 1.025 165 N CA 1.423 54.543 53.050 0.117 0.000 0.888 165 N CB 0.005 38.539 38.487 0.079 0.000 0.965 165 N HN 0.336 nan 8.380 nan 0.000 0.438 166 V N 0.724 120.724 119.914 0.145 0.000 2.649 166 V HA -0.087 3.966 4.120 -0.113 0.000 0.248 166 V C 2.041 178.269 176.094 0.223 0.000 1.054 166 V CA 0.760 63.153 62.300 0.154 0.000 1.073 166 V CB -0.090 31.795 31.823 0.103 0.000 0.699 166 V HN 0.077 nan 8.190 nan 0.000 0.463 167 I N -0.172 120.523 120.570 0.209 0.000 2.353 167 I HA -0.117 3.986 4.170 -0.113 0.000 0.248 167 I C 2.033 178.257 176.117 0.179 0.000 1.119 167 I CA 1.540 62.967 61.300 0.211 0.000 1.417 167 I CB -0.413 37.699 38.000 0.187 0.000 1.078 167 I HN 0.180 nan 8.210 nan 0.000 0.421 168 L N -1.131 120.188 121.223 0.160 0.000 2.395 168 L HA -0.145 4.127 4.340 -0.113 0.000 0.218 168 L C 2.287 179.262 176.870 0.174 0.000 1.130 168 L CA 0.486 55.407 54.840 0.135 0.000 0.826 168 L CB -0.648 41.474 42.059 0.104 0.000 0.941 168 L HN 0.481 nan 8.230 nan 0.000 0.451 169 W N 3.098 124.443 121.300 0.076 0.000 2.311 169 W HA -0.197 4.391 4.660 -0.120 0.000 0.326 169 W C -0.772 175.798 176.519 0.084 0.000 1.239 169 W CA 1.924 59.327 57.345 0.096 0.000 1.258 169 W CB -1.575 27.934 29.460 0.081 0.000 1.165 169 W HN 0.096 nan 8.180 nan 0.000 0.466 170 P HA -0.225 nan 4.420 nan 0.000 0.217 170 P C 1.681 178.831 177.300 -0.249 0.000 1.151 170 P CA 2.431 65.428 63.100 -0.171 0.000 0.849 170 P CB -0.297 31.417 31.700 0.023 0.000 0.787 171 I N -0.997 119.472 120.570 -0.167 0.000 2.130 171 I HA -0.230 3.872 4.170 -0.113 0.000 0.234 171 I C 2.536 178.507 176.117 -0.243 0.000 1.067 171 I CA 1.411 62.588 61.300 -0.205 0.000 1.339 171 I CB -0.878 37.065 38.000 -0.094 0.000 1.073 171 I HN -0.103 nan 8.210 nan 0.000 0.405 172 Q N -0.128 119.590 119.800 -0.137 0.000 2.170 172 Q HA -0.190 4.083 4.340 -0.113 0.000 0.203 172 Q C 2.289 178.214 176.000 -0.125 0.000 0.976 172 Q CA 1.880 57.654 55.803 -0.049 0.000 0.858 172 Q CB -0.169 28.642 28.738 0.122 0.000 0.907 172 Q HN 0.434 nan 8.270 nan 0.000 0.433 173 S N -0.337 115.132 115.700 -0.385 0.000 2.384 173 S HA 0.024 4.427 4.470 -0.113 0.000 0.217 173 S C 1.973 176.330 174.600 -0.405 0.000 1.041 173 S CA 0.754 58.588 58.200 -0.610 0.000 0.948 173 S CB -0.353 61.863 63.200 -1.640 0.000 0.872 173 S HN 0.450 nan 8.310 nan 0.000 0.512 174 G N 1.426 109.935 108.800 -0.485 0.000 2.422 174 G HA2 -0.064 3.828 3.960 -0.113 0.000 0.218 174 G HA3 -0.064 3.828 3.960 -0.113 0.000 0.218 174 G C 1.300 175.994 174.900 -0.343 0.000 1.146 174 G CA 1.120 46.010 45.100 -0.349 0.000 0.769 174 G HN 0.566 nan 8.290 nan 0.000 0.547 175 I N -0.690 119.681 120.570 -0.332 0.000 2.900 175 I HA 0.161 4.264 4.170 -0.113 0.000 0.251 175 I C 2.555 178.615 176.117 -0.095 0.000 1.102 175 I CA 0.056 61.161 61.300 -0.325 0.000 1.457 175 I CB -0.261 37.334 38.000 -0.675 0.000 1.285 175 I HN 0.038 nan 8.210 nan 0.000 0.459 176 L N 0.312 121.461 121.223 -0.124 0.000 1.988 176 L HA -0.211 4.062 4.340 -0.113 0.000 0.207 176 L C 2.817 179.796 176.870 0.182 0.000 1.071 176 L CA 1.681 56.581 54.840 0.101 0.000 0.744 176 L CB -0.805 41.220 42.059 -0.057 0.000 0.893 176 L HN 0.304 nan 8.230 nan 0.000 0.433 177 H N -0.468 118.490 119.070 -0.187 0.000 2.423 177 H HA -0.211 4.277 4.556 -0.114 0.000 0.297 177 H C 1.871 177.027 175.328 -0.287 0.000 1.075 177 H CA 1.203 57.057 56.048 -0.323 0.000 1.342 177 H CB -0.164 29.011 29.762 -0.978 0.000 1.395 177 H HN 0.230 nan 8.280 nan 0.000 0.530 178 F N 0.368 119.972 119.950 -0.576 0.000 2.120 178 F HA -0.256 4.207 4.527 -0.107 0.000 0.300 178 F C 1.922 177.280 175.800 -0.737 0.000 1.095 178 F CA 1.578 58.946 58.000 -1.054 0.000 1.249 178 F CB -0.677 37.795 39.000 -0.880 0.000 0.995 178 F HN 0.215 nan 8.300 nan 0.000 0.480 179 C N 0.783 119.803 119.300 -0.467 0.000 2.573 179 C HA 0.454 4.847 4.460 -0.113 0.000 0.273 179 C C 1.937 176.564 174.990 -0.606 0.000 1.346 179 C CA 0.612 59.281 59.018 -0.582 0.000 1.702 179 C CB -1.181 26.307 27.740 -0.420 0.000 1.751 179 C HN 0.909 nan 8.230 nan 0.000 0.583 180 G N -0.145 108.348 108.800 -0.511 0.000 2.195 180 G HA2 -0.228 3.665 3.960 -0.113 0.000 0.224 180 G HA3 -0.228 3.665 3.960 -0.113 0.000 0.224 180 G C 0.033 174.848 174.900 -0.140 0.000 0.990 180 G CA -0.502 44.363 45.100 -0.392 0.000 0.639 180 G HN 0.349 nan 8.290 nan 0.000 0.514 181 F N 2.075 122.025 119.950 0.001 0.000 2.602 181 F HA 0.353 4.813 4.527 -0.113 0.000 0.367 181 F C 1.355 177.274 175.800 0.198 0.000 1.126 181 F CA 0.553 58.631 58.000 0.131 0.000 1.321 181 F CB 0.577 39.675 39.000 0.164 0.000 1.094 181 F HN 0.137 nan 8.300 nan 0.000 0.594 182 Q N 2.605 122.670 119.800 0.440 0.000 2.331 182 Q HA 0.386 4.658 4.340 -0.113 0.000 0.257 182 Q C -1.024 175.142 176.000 0.276 0.000 0.957 182 Q CA -0.667 55.318 55.803 0.304 0.000 0.923 182 Q CB 1.737 30.572 28.738 0.161 0.000 1.212 182 Q HN 0.324 nan 8.270 nan 0.000 0.443 183 V N 5.045 125.134 119.914 0.292 0.000 2.383 183 V HA 0.256 4.309 4.120 -0.113 0.000 0.275 183 V C 0.558 176.744 176.094 0.154 0.000 1.036 183 V CA -0.386 62.047 62.300 0.221 0.000 0.889 183 V CB 0.550 32.545 31.823 0.285 0.000 0.985 183 V HN 0.667 nan 8.190 nan 0.000 0.459 184 L N 3.054 124.337 121.223 0.100 0.000 2.505 184 L HA 0.394 4.667 4.340 -0.113 0.000 0.226 184 L C 0.776 177.684 176.870 0.064 0.000 1.211 184 L CA -0.690 54.191 54.840 0.069 0.000 0.828 184 L CB 0.303 42.401 42.059 0.066 0.000 1.331 184 L HN 0.583 nan 8.230 nan 0.000 0.513 185 E N 1.846 122.077 120.200 0.052 0.000 2.316 185 E HA 0.155 4.437 4.350 -0.113 0.000 0.275 185 E C -2.231 174.384 176.600 0.026 0.000 1.029 185 E CA -1.777 54.644 56.400 0.035 0.000 0.871 185 E CB 0.270 29.988 29.700 0.031 0.000 1.022 185 E HN 0.285 nan 8.360 nan 0.000 0.418 186 P HA -0.062 nan 4.420 nan 0.000 0.268 186 P C -0.731 176.499 177.300 -0.117 0.000 1.205 186 P CA -0.125 62.942 63.100 -0.056 0.000 0.771 186 P CB 0.725 32.389 31.700 -0.060 0.000 0.858 187 Q N 2.924 122.587 119.800 -0.228 0.000 2.406 187 Q HA 0.308 4.581 4.340 -0.113 0.000 0.242 187 Q C -0.882 174.895 176.000 -0.372 0.000 1.036 187 Q CA -0.043 55.563 55.803 -0.328 0.000 0.904 187 Q CB -0.545 27.784 28.738 -0.683 0.000 1.244 187 Q HN 0.392 nan 8.270 nan 0.000 0.478 188 L N 3.615 124.657 121.223 -0.302 0.000 2.264 188 L HA 0.483 4.756 4.340 -0.113 0.000 0.289 188 L C -0.256 176.359 176.870 -0.426 0.000 1.044 188 L CA -0.536 54.038 54.840 -0.444 0.000 0.807 188 L CB 1.322 43.105 42.059 -0.461 0.000 1.192 188 L HN 0.481 nan 8.230 nan 0.000 0.425 189 T N 2.086 116.361 114.554 -0.465 0.000 3.053 189 T HA 0.383 4.666 4.350 -0.113 0.000 0.363 189 T C -0.407 174.114 174.700 -0.298 0.000 1.239 189 T CA -0.466 61.466 62.100 -0.279 0.000 1.071 189 T CB -0.198 68.579 68.868 -0.152 0.000 1.089 189 T HN 0.120 nan 8.240 nan 0.000 0.527 190 Y N 2.007 122.259 120.300 -0.081 0.000 2.336 190 Y HA 0.278 4.759 4.550 -0.115 0.000 0.331 190 Y C 1.345 177.203 175.900 -0.069 0.000 1.211 190 Y CA -0.515 57.553 58.100 -0.053 0.000 1.346 190 Y CB 0.597 39.051 38.460 -0.009 0.000 1.271 190 Y HN 0.849 nan 8.280 nan 0.000 0.538 191 S N 1.018 116.781 115.700 0.105 0.000 3.255 191 S HA -0.264 4.139 4.470 -0.113 0.000 0.358 191 S C 0.376 174.966 174.600 -0.017 0.000 0.915 191 S CA 0.451 58.649 58.200 -0.003 0.000 1.335 191 S CB -1.652 61.506 63.200 -0.070 0.000 0.938 191 S HN 0.733 nan 8.310 nan 0.000 0.550 192 I N 1.188 121.722 120.570 -0.061 0.000 3.428 192 I HA 0.303 4.406 4.170 -0.113 0.000 0.286 192 I C 1.822 177.875 176.117 -0.107 0.000 1.287 192 I CA 1.024 62.227 61.300 -0.162 0.000 1.396 192 I CB -0.420 37.438 38.000 -0.236 0.000 1.062 192 I HN 0.706 nan 8.210 nan 0.000 0.471 193 G N -1.423 107.391 108.800 0.025 0.000 3.042 193 G HA2 -0.045 3.848 3.960 -0.113 0.000 0.212 193 G HA3 -0.045 3.848 3.960 -0.113 0.000 0.212 193 G C 0.156 175.164 174.900 0.182 0.000 1.166 193 G CA 0.003 45.158 45.100 0.092 0.000 0.767 193 G HN 0.481 nan 8.290 nan 0.000 0.546 194 H N -0.178 118.847 119.070 -0.074 0.000 2.676 194 H HA 0.343 4.832 4.556 -0.111 0.000 0.238 194 H C -0.503 174.782 175.328 -0.072 0.000 1.276 194 H CA -0.546 55.466 56.048 -0.060 0.000 0.983 194 H CB 0.502 30.238 29.762 -0.044 0.000 2.000 194 H HN 0.002 nan 8.280 nan 0.000 0.584 195 T N 1.739 116.282 114.554 -0.018 0.000 2.812 195 T HA 0.354 4.636 4.350 -0.113 0.000 0.282 195 T C -2.568 172.085 174.700 -0.079 0.000 0.990 195 T CA -1.510 60.551 62.100 -0.065 0.000 0.960 195 T CB 2.156 70.938 68.868 -0.144 0.000 0.948 195 T HN 0.000 nan 8.240 nan 0.000 0.438 196 P HA 0.242 nan 4.420 nan 0.000 0.269 196 P C 0.679 177.948 177.300 -0.051 0.000 1.209 196 P CA -0.280 62.790 63.100 -0.049 0.000 0.776 196 P CB 0.485 32.165 31.700 -0.033 0.000 0.876 197 A N 3.366 126.162 122.820 -0.040 0.000 1.971 197 A HA -0.297 3.956 4.320 -0.113 0.000 0.222 197 A C 1.709 179.287 177.584 -0.009 0.000 1.182 197 A CA 2.582 54.604 52.037 -0.025 0.000 0.649 197 A CB -1.516 17.477 19.000 -0.012 0.000 0.818 197 A HN 0.734 nan 8.150 nan 0.000 0.458 198 D N -0.091 120.304 120.400 -0.009 0.000 2.097 198 D HA 0.051 4.623 4.640 -0.113 0.000 0.197 198 D C 1.820 178.123 176.300 0.005 0.000 0.984 198 D CA 1.436 55.437 54.000 0.002 0.000 0.826 198 D CB -0.556 40.243 40.800 -0.001 0.000 0.973 198 D HN 0.396 nan 8.370 nan 0.000 0.460 199 A N 0.341 123.155 122.820 -0.011 0.000 1.930 199 A HA -0.103 4.149 4.320 -0.113 0.000 0.217 199 A C 2.301 179.876 177.584 -0.015 0.000 1.175 199 A CA 1.239 53.269 52.037 -0.012 0.000 0.627 199 A CB -0.544 18.440 19.000 -0.027 0.000 0.815 199 A HN 0.120 nan 8.150 nan 0.000 0.443 200 R N -0.418 120.053 120.500 -0.049 0.000 2.081 200 R HA -0.032 4.240 4.340 -0.113 0.000 0.235 200 R C 1.826 178.204 176.300 0.129 0.000 1.131 200 R CA 1.598 57.656 56.100 -0.069 0.000 0.960 200 R CB -0.475 29.719 30.300 -0.178 0.000 0.856 200 R HN 0.607 nan 8.270 nan 0.000 0.436 201 I N 0.482 121.112 120.570 0.100 0.000 2.756 201 I HA -0.205 3.897 4.170 -0.113 0.000 0.262 201 I C 2.244 178.426 176.117 0.109 0.000 1.225 201 I CA 0.815 62.186 61.300 0.117 0.000 1.472 201 I CB -0.163 37.879 38.000 0.070 0.000 1.094 201 I HN 0.107 nan 8.210 nan 0.000 0.454 202 Q N 1.241 121.096 119.800 0.092 0.000 2.269 202 Q HA 0.041 4.313 4.340 -0.113 0.000 0.201 202 Q C 2.028 178.099 176.000 0.117 0.000 0.946 202 Q CA 1.219 57.072 55.803 0.083 0.000 0.877 202 Q CB -0.035 28.736 28.738 0.055 0.000 0.963 202 Q HN 0.516 nan 8.270 nan 0.000 0.472 203 I N -0.266 120.400 120.570 0.161 0.000 2.315 203 I HA -0.244 3.859 4.170 -0.113 0.000 0.248 203 I C 1.838 178.112 176.117 0.262 0.000 1.117 203 I CA 0.773 62.204 61.300 0.219 0.000 1.404 203 I CB -0.251 37.930 38.000 0.302 0.000 1.071 203 I HN 0.179 nan 8.210 nan 0.000 0.419 204 L N 0.245 121.624 121.223 0.260 0.000 2.046 204 L HA -0.184 4.088 4.340 -0.113 0.000 0.208 204 L C 2.606 179.559 176.870 0.137 0.000 1.077 204 L CA 1.263 56.201 54.840 0.164 0.000 0.747 204 L CB -0.574 41.549 42.059 0.106 0.000 0.896 204 L HN 0.261 nan 8.230 nan 0.000 0.432 205 E N 0.097 120.365 120.200 0.113 0.000 2.158 205 E HA -0.083 4.199 4.350 -0.113 0.000 0.191 205 E C 2.174 178.829 176.600 0.091 0.000 0.982 205 E CA 1.085 57.529 56.400 0.074 0.000 0.823 205 E CB -0.205 29.530 29.700 0.057 0.000 0.766 205 E HN 0.475 nan 8.360 nan 0.000 0.468 206 G N 0.507 109.385 108.800 0.130 0.000 2.418 206 G HA2 -0.254 3.639 3.960 -0.113 0.000 0.217 206 G HA3 -0.254 3.639 3.960 -0.113 0.000 0.217 206 G C 1.470 176.497 174.900 0.211 0.000 1.158 206 G CA 0.507 45.691 45.100 0.139 0.000 0.771 206 G HN 0.364 nan 8.290 nan 0.000 0.545 207 W N 1.546 122.840 121.300 -0.011 0.000 2.379 207 W HA -0.071 4.523 4.660 -0.110 0.000 0.307 207 W C 2.425 178.914 176.519 -0.050 0.000 1.200 207 W CA 1.131 58.452 57.345 -0.040 0.000 1.297 207 W CB 0.142 29.560 29.460 -0.069 0.000 1.140 207 W HN 0.181 nan 8.180 nan 0.000 0.507 208 K N 0.459 120.796 120.400 -0.105 0.000 2.026 208 K HA -0.245 4.007 4.320 -0.113 0.000 0.208 208 K C 2.137 178.633 176.600 -0.173 0.000 1.048 208 K CA 1.631 57.762 56.287 -0.260 0.000 0.929 208 K CB -0.669 31.740 32.500 -0.151 0.000 0.713 208 K HN 0.012 nan 8.250 nan 0.000 0.439 209 K N 2.582 122.947 120.400 -0.059 0.000 2.063 209 K HA -0.204 4.049 4.320 -0.113 0.000 0.208 209 K C 2.024 178.606 176.600 -0.030 0.000 1.048 209 K CA 1.559 57.829 56.287 -0.028 0.000 0.928 209 K CB -0.325 32.183 32.500 0.013 0.000 0.713 209 K HN 0.089 nan 8.250 nan 0.000 0.442 210 R N 0.905 121.397 120.500 -0.013 0.000 2.091 210 R HA -0.060 4.213 4.340 -0.113 0.000 0.238 210 R C 2.505 178.759 176.300 -0.077 0.000 1.136 210 R CA 1.458 57.565 56.100 0.012 0.000 0.959 210 R CB -0.353 30.025 30.300 0.131 0.000 0.856 210 R HN 0.293 nan 8.270 nan 0.000 0.437 211 L N 0.663 121.731 121.223 -0.259 0.000 2.353 211 L HA -0.128 4.145 4.340 -0.113 0.000 0.220 211 L C 1.888 178.681 176.870 -0.130 0.000 1.133 211 L CA 1.164 55.804 54.840 -0.332 0.000 0.798 211 L CB -0.356 41.336 42.059 -0.611 0.000 0.922 211 L HN 0.317 nan 8.230 nan 0.000 0.445 212 E N 0.066 120.233 120.200 -0.055 0.000 2.208 212 E HA -0.071 4.212 4.350 -0.113 0.000 0.193 212 E C 0.706 177.367 176.600 0.102 0.000 0.988 212 E CA 0.561 56.982 56.400 0.034 0.000 0.828 212 E CB 0.131 29.842 29.700 0.018 0.000 0.763 212 E HN 0.462 nan 8.360 nan 0.000 0.478 213 N N 0.281 119.035 118.700 0.090 0.000 2.451 213 N HA 0.071 4.744 4.740 -0.113 0.000 0.271 213 N C 0.608 176.207 175.510 0.149 0.000 1.410 213 N CA 0.035 53.164 53.050 0.132 0.000 0.884 213 N CB 0.822 39.366 38.487 0.095 0.000 1.332 213 N HN 0.059 nan 8.380 nan 0.000 0.498 214 I N 0.160 120.821 120.570 0.153 0.000 2.394 214 I HA -0.092 4.011 4.170 -0.113 0.000 0.251 214 I C 1.956 178.205 176.117 0.220 0.000 1.136 214 I CA 1.180 62.564 61.300 0.139 0.000 1.425 214 I CB -0.015 38.011 38.000 0.042 0.000 1.079 214 I HN 0.371 nan 8.210 nan 0.000 0.425 215 W N 1.078 122.487 121.300 0.182 0.000 2.436 215 W HA -0.132 4.461 4.660 -0.112 0.000 0.284 215 W C 1.096 177.701 176.519 0.142 0.000 1.225 215 W CA 1.081 58.549 57.345 0.206 0.000 1.271 215 W CB -0.065 29.566 29.460 0.286 0.000 1.114 215 W HN 0.181 nan 8.180 nan 0.000 0.559 216 D N 0.610 121.139 120.400 0.216 0.000 2.349 216 D HA -0.030 4.542 4.640 -0.113 0.000 0.224 216 D C 0.372 176.697 176.300 0.042 0.000 1.029 216 D CA 0.470 54.540 54.000 0.117 0.000 0.879 216 D CB -0.238 40.651 40.800 0.148 0.000 0.906 216 D HN 0.263 nan 8.370 nan 0.000 0.528 217 E N 0.972 121.187 120.200 0.025 0.000 2.415 217 E HA -0.001 4.281 4.350 -0.113 0.000 0.262 217 E C 0.005 176.599 176.600 -0.010 0.000 1.038 217 E CA 0.263 56.674 56.400 0.019 0.000 0.921 217 E CB 0.784 30.502 29.700 0.030 0.000 0.950 217 E HN -0.120 nan 8.360 nan 0.000 0.438 218 T N 5.411 119.972 114.554 0.012 0.000 2.761 218 T HA 0.236 4.518 4.350 -0.113 0.000 0.296 218 T C -2.154 172.555 174.700 0.016 0.000 0.934 218 T CA -1.721 60.387 62.100 0.014 0.000 1.091 218 T CB 0.772 69.654 68.868 0.024 0.000 0.896 218 T HN 0.288 nan 8.240 nan 0.000 0.515 219 P HA 0.256 nan 4.420 nan 0.000 0.277 219 P C -0.162 177.158 177.300 0.034 0.000 1.276 219 P CA -0.638 62.482 63.100 0.034 0.000 0.788 219 P CB 0.821 32.550 31.700 0.049 0.000 1.114 220 L N -0.018 121.215 121.223 0.016 0.000 2.417 220 L HA 0.186 4.458 4.340 -0.113 0.000 0.268 220 L C 0.673 177.438 176.870 -0.174 0.000 1.158 220 L CA -0.643 54.138 54.840 -0.098 0.000 0.819 220 L CB -0.163 41.774 42.059 -0.203 0.000 1.112 220 L HN 0.391 nan 8.230 nan 0.000 0.458 221 Y N 2.682 122.811 120.300 -0.284 0.000 2.359 221 Y HA 0.355 4.837 4.550 -0.113 0.000 0.334 221 Y C -0.912 174.761 175.900 -0.378 0.000 1.058 221 Y CA -0.179 57.797 58.100 -0.207 0.000 1.244 221 Y CB 0.375 38.777 38.460 -0.095 0.000 1.187 221 Y HN 0.204 nan 8.280 nan 0.000 0.510 222 F N 3.890 123.364 119.950 -0.793 0.000 2.551 222 F HA 0.626 5.084 4.527 -0.115 0.000 0.316 222 F C 0.085 175.454 175.800 -0.719 0.000 1.089 222 F CA -1.175 56.502 58.000 -0.539 0.000 0.915 222 F CB 1.530 40.207 39.000 -0.538 0.000 1.186 222 F HN 0.662 nan 8.300 nan 0.000 0.456 223 A N 4.535 127.329 122.820 -0.043 0.000 2.537 223 A HA 0.364 4.617 4.320 -0.113 0.000 0.260 223 A C -2.420 175.266 177.584 0.170 0.000 1.082 223 A CA -1.019 51.059 52.037 0.067 0.000 0.765 223 A CB -0.901 18.225 19.000 0.211 0.000 1.019 223 A HN 0.418 nan 8.150 nan 0.000 0.507 224 P HA 0.008 nan 4.420 nan 0.000 0.265 224 P C 1.079 178.534 177.300 0.259 0.000 1.193 224 P CA 0.515 63.718 63.100 0.171 0.000 0.765 224 P CB 0.750 32.529 31.700 0.132 0.000 0.823 225 S N 1.005 116.844 115.700 0.231 0.000 2.493 225 S HA -0.175 4.228 4.470 -0.113 0.000 0.243 225 S C 1.609 176.384 174.600 0.291 0.000 0.991 225 S CA 1.330 59.698 58.200 0.281 0.000 0.957 225 S CB -1.182 62.108 63.200 0.150 0.000 0.756 225 S HN 0.525 nan 8.310 nan 0.000 0.521 226 S N 1.533 117.333 115.700 0.166 0.000 2.555 226 S HA 0.186 4.589 4.470 -0.113 0.000 0.230 226 S C 1.419 176.023 174.600 0.008 0.000 0.978 226 S CA 0.218 58.470 58.200 0.087 0.000 0.934 226 S CB -0.750 62.484 63.200 0.057 0.000 0.766 226 S HN 0.621 nan 8.310 nan 0.000 0.533 227 L N -0.289 120.880 121.223 -0.090 0.000 2.591 227 L HA 0.423 4.696 4.340 -0.113 0.000 0.228 227 L C -0.462 176.006 176.870 -0.670 0.000 1.133 227 L CA -0.104 54.480 54.840 -0.427 0.000 0.880 227 L CB -0.342 41.317 42.059 -0.666 0.000 1.033 227 L HN 0.225 nan 8.230 nan 0.000 0.450 228 F N -1.494 118.446 119.950 -0.017 0.000 2.577 228 F HA 0.366 4.827 4.527 -0.111 0.000 0.318 228 F C 0.202 175.999 175.800 -0.004 0.000 1.065 228 F CA -1.274 56.723 58.000 -0.004 0.000 0.929 228 F CB 0.994 40.008 39.000 0.024 0.000 1.237 228 F HN -0.216 nan 8.300 nan 0.000 0.468 229 D N 2.950 123.447 120.400 0.161 0.000 2.393 229 D HA 0.226 4.799 4.640 -0.113 0.000 0.232 229 D C -0.067 176.197 176.300 -0.061 0.000 1.192 229 D CA 0.069 54.086 54.000 0.028 0.000 0.882 229 D CB 1.019 41.807 40.800 -0.020 0.000 1.038 229 D HN 0.407 nan 8.370 nan 0.000 0.499 230 L N 3.885 125.083 121.223 -0.042 0.000 2.437 230 L HA 0.116 4.388 4.340 -0.113 0.000 0.243 230 L C -0.021 176.574 176.870 -0.458 0.000 1.346 230 L CA -0.339 54.432 54.840 -0.114 0.000 1.233 230 L CB -1.191 40.942 42.059 0.123 0.000 1.436 230 L HN 0.276 nan 8.230 nan 0.000 0.416 231 N N -1.687 116.382 118.700 -1.052 0.000 2.446 231 N HA 0.228 4.900 4.740 -0.113 0.000 0.272 231 N C 0.086 175.050 175.510 -0.911 0.000 1.127 231 N CA -0.849 51.736 53.050 -0.774 0.000 0.896 231 N CB 0.562 38.901 38.487 -0.246 0.000 1.658 231 N HN -0.126 nan 8.380 nan 0.000 0.483 232 F N 0.173 119.882 119.950 -0.403 0.000 2.147 232 F HA -0.255 4.205 4.527 -0.113 0.000 0.301 232 F C 2.651 178.414 175.800 -0.060 0.000 1.084 232 F CA 1.842 59.839 58.000 -0.005 0.000 1.268 232 F CB -0.191 38.878 39.000 0.116 0.000 1.009 232 F HN 0.694 nan 8.300 nan 0.000 0.486 233 Q N 0.894 120.747 119.800 0.089 0.000 1.985 233 Q HA -0.190 4.083 4.340 -0.113 0.000 0.207 233 Q C 2.025 178.024 176.000 -0.002 0.000 0.996 233 Q CA 2.195 58.023 55.803 0.041 0.000 0.851 233 Q CB -0.785 27.958 28.738 0.009 0.000 0.921 233 Q HN 0.306 nan 8.270 nan 0.000 0.418 234 A N -0.707 122.064 122.820 -0.082 0.000 2.255 234 A HA 0.288 4.541 4.320 -0.113 0.000 0.206 234 A C 1.461 179.019 177.584 -0.043 0.000 1.193 234 A CA 0.920 52.915 52.037 -0.071 0.000 0.794 234 A CB -1.285 17.653 19.000 -0.102 0.000 0.794 234 A HN 0.792 nan 8.150 nan 0.000 0.481 235 G N -1.705 107.086 108.800 -0.015 0.000 2.244 235 G HA2 -0.326 3.567 3.960 -0.113 0.000 0.274 235 G HA3 -0.326 3.567 3.960 -0.113 0.000 0.274 235 G C 0.418 175.469 174.900 0.252 0.000 1.002 235 G CA 0.264 45.445 45.100 0.134 0.000 0.740 235 G HN 1.058 nan 8.290 nan 0.000 0.516 236 F N -2.851 117.107 119.950 0.013 0.000 3.074 236 F HA -0.196 4.265 4.527 -0.110 0.000 0.287 236 F C 1.065 176.928 175.800 0.104 0.000 0.932 236 F CA 0.969 58.982 58.000 0.022 0.000 0.995 236 F CB -1.799 37.168 39.000 -0.055 0.000 0.966 236 F HN 0.373 nan 8.300 nan 0.000 0.721 237 L N -0.264 121.101 121.223 0.237 0.000 2.358 237 L HA 0.515 4.787 4.340 -0.113 0.000 0.268 237 L C 0.920 177.964 176.870 0.289 0.000 1.032 237 L CA -1.163 53.843 54.840 0.277 0.000 0.805 237 L CB 0.900 43.053 42.059 0.157 0.000 1.253 237 L HN 0.037 nan 8.230 nan 0.000 0.452 238 M N 1.443 121.181 119.600 0.230 0.000 2.248 238 M HA 0.014 4.426 4.480 -0.113 0.000 0.343 238 M C 0.106 176.356 176.300 -0.083 0.000 1.243 238 M CA 0.427 55.653 55.300 -0.123 0.000 1.025 238 M CB 0.053 32.517 32.600 -0.227 0.000 1.759 238 M HN 0.415 nan 8.290 nan 0.000 0.452 239 K N 2.803 123.123 120.400 -0.133 0.000 2.527 239 K HA -0.098 4.154 4.320 -0.113 0.000 0.278 239 K C 0.776 177.335 176.600 -0.069 0.000 0.981 239 K CA 0.058 56.300 56.287 -0.075 0.000 1.009 239 K CB 0.536 32.987 32.500 -0.081 0.000 0.895 239 K HN 0.413 nan 8.250 nan 0.000 0.493 240 K N 2.464 122.841 120.400 -0.039 0.000 2.044 240 K HA -0.222 4.031 4.320 -0.113 0.000 0.210 240 K C 1.425 178.002 176.600 -0.037 0.000 1.049 240 K CA 1.920 58.189 56.287 -0.030 0.000 0.927 240 K CB -0.120 32.370 32.500 -0.018 0.000 0.713 240 K HN 0.546 nan 8.250 nan 0.000 0.443 241 E N 0.077 120.254 120.200 -0.039 0.000 2.401 241 E HA -0.089 4.193 4.350 -0.113 0.000 0.199 241 E C 1.572 178.142 176.600 -0.050 0.000 1.023 241 E CA 0.683 57.061 56.400 -0.037 0.000 0.859 241 E CB -0.140 29.541 29.700 -0.032 0.000 0.780 241 E HN 0.031 nan 8.360 nan 0.000 0.523 242 V N 0.731 120.600 119.914 -0.074 0.000 2.685 242 V HA -0.137 3.916 4.120 -0.113 0.000 0.244 242 V C 2.100 178.143 176.094 -0.085 0.000 1.054 242 V CA 1.107 63.348 62.300 -0.097 0.000 1.076 242 V CB -0.289 31.432 31.823 -0.170 0.000 0.725 242 V HN 0.221 nan 8.190 nan 0.000 0.467 243 Q N 0.040 119.794 119.800 -0.076 0.000 2.181 243 Q HA -0.215 4.057 4.340 -0.113 0.000 0.205 243 Q C 1.730 177.709 176.000 -0.036 0.000 0.980 243 Q CA 1.673 57.444 55.803 -0.053 0.000 0.862 243 Q CB -0.139 28.578 28.738 -0.035 0.000 0.905 243 Q HN 0.680 nan 8.270 nan 0.000 0.429 244 D N 0.470 120.849 120.400 -0.034 0.000 2.149 244 D HA -0.089 4.483 4.640 -0.113 0.000 0.206 244 D C 1.611 177.895 176.300 -0.026 0.000 0.967 244 D CA 0.542 54.527 54.000 -0.025 0.000 0.848 244 D CB -0.157 40.630 40.800 -0.022 0.000 0.998 244 D HN 0.186 nan 8.370 nan 0.000 0.474 245 E N 0.455 120.637 120.200 -0.031 0.000 2.265 245 E HA -0.181 4.101 4.350 -0.113 0.000 0.196 245 E C 1.405 177.990 176.600 -0.026 0.000 0.996 245 E CA 0.749 57.133 56.400 -0.028 0.000 0.832 245 E CB 0.234 29.916 29.700 -0.031 0.000 0.756 245 E HN 0.096 nan 8.360 nan 0.000 0.491 246 E N 0.395 120.577 120.200 -0.030 0.000 2.318 246 E HA -0.010 4.273 4.350 -0.113 0.000 0.193 246 E C 1.443 178.033 176.600 -0.016 0.000 0.998 246 E CA 0.412 56.799 56.400 -0.022 0.000 0.859 246 E CB 0.184 29.866 29.700 -0.030 0.000 0.812 246 E HN 0.051 nan 8.360 nan 0.000 0.492 247 K N 0.381 120.769 120.400 -0.019 0.000 2.360 247 K HA -0.059 4.194 4.320 -0.113 0.000 0.201 247 K C 0.682 177.269 176.600 -0.022 0.000 1.046 247 K CA 0.819 57.095 56.287 -0.018 0.000 0.940 247 K CB 0.007 32.497 32.500 -0.017 0.000 0.748 247 K HN 0.134 nan 8.250 nan 0.000 0.465 248 N N 0.889 119.575 118.700 -0.022 0.000 2.280 248 N HA -0.007 4.665 4.740 -0.113 0.000 0.192 248 N C -0.346 175.144 175.510 -0.033 0.000 1.109 248 N CA 0.395 53.429 53.050 -0.027 0.000 0.855 248 N CB 0.471 38.945 38.487 -0.022 0.000 0.974 248 N HN 0.015 nan 8.380 nan 0.000 0.482 249 K N 1.124 121.507 120.400 -0.028 0.000 2.172 249 K HA 0.148 4.400 4.320 -0.113 0.000 0.276 249 K C 1.094 177.650 176.600 -0.075 0.000 1.013 249 K CA -0.330 55.940 56.287 -0.028 0.000 0.913 249 K CB 2.276 34.783 32.500 0.011 0.000 1.055 249 K HN -0.040 nan 8.250 nan 0.000 0.461 250 K N 1.596 121.901 120.400 -0.159 0.000 2.057 250 K HA -0.026 4.227 4.320 -0.113 0.000 0.206 250 K C -0.186 176.142 176.600 -0.453 0.000 1.050 250 K CA 1.202 57.265 56.287 -0.373 0.000 0.935 250 K CB 0.135 32.265 32.500 -0.616 0.000 0.715 250 K HN 0.336 nan 8.250 nan 0.000 0.439 251 F N 0.173 120.123 119.950 0.001 0.000 2.450 251 F HA 0.431 4.889 4.527 -0.113 0.000 0.328 251 F C 1.191 177.005 175.800 0.023 0.000 1.068 251 F CA -0.763 57.244 58.000 0.011 0.000 1.007 251 F CB 0.870 39.870 39.000 0.001 0.000 1.251 251 F HN -0.006 nan 8.300 nan 0.000 0.492 252 G N 0.325 109.286 108.800 0.268 0.000 2.588 252 G HA2 0.342 4.235 3.960 -0.113 0.000 0.278 252 G HA3 0.342 4.235 3.960 -0.113 0.000 0.278 252 G C 0.501 175.512 174.900 0.184 0.000 1.307 252 G CA -0.513 44.697 45.100 0.184 0.000 1.016 252 G HN 0.669 nan 8.290 nan 0.000 0.503 253 L N -0.183 121.155 121.223 0.192 0.000 2.270 253 L HA 0.198 4.471 4.340 -0.113 0.000 0.210 253 L C 1.285 178.347 176.870 0.318 0.000 1.104 253 L CA 1.188 56.183 54.840 0.259 0.000 0.804 253 L CB -0.185 42.042 42.059 0.280 0.000 0.937 253 L HN 0.705 nan 8.230 nan 0.000 0.450 254 S N -4.364 111.470 115.700 0.223 0.000 2.669 254 S HA 0.176 4.578 4.470 -0.113 0.000 0.266 254 S C 0.395 174.946 174.600 -0.083 0.000 1.149 254 S CA -0.477 57.800 58.200 0.128 0.000 0.842 254 S CB 0.967 64.316 63.200 0.249 0.000 1.160 254 S HN -0.313 nan 8.310 nan 0.000 0.487 255 V N 1.304 121.057 119.914 -0.268 0.000 2.343 255 V HA 0.010 4.063 4.120 -0.113 0.000 0.247 255 V C 2.600 178.200 176.094 -0.824 0.000 1.051 255 V CA 2.652 64.684 62.300 -0.447 0.000 1.036 255 V CB -1.447 30.172 31.823 -0.339 0.000 0.654 255 V HN 1.046 nan 8.190 nan 0.000 0.451 256 G N -1.380 106.359 108.800 -1.769 0.000 2.453 256 G HA2 -0.135 3.757 3.960 -0.113 0.000 0.215 256 G HA3 -0.135 3.757 3.960 -0.113 0.000 0.215 256 G C 0.794 175.316 174.900 -0.631 0.000 1.147 256 G CA 0.133 44.372 45.100 -1.435 0.000 0.802 256 G HN 0.663 nan 8.290 nan 0.000 0.535 257 H N -0.357 118.584 119.070 -0.214 0.000 2.540 257 H HA 0.256 4.746 4.556 -0.110 0.000 0.264 257 H C 1.337 176.623 175.328 -0.070 0.000 1.427 257 H CA -0.283 55.725 56.048 -0.067 0.000 1.103 257 H CB -0.011 29.822 29.762 0.119 0.000 1.572 257 H HN 0.662 nan 8.280 nan 0.000 0.511 258 H N -0.596 118.465 119.070 -0.015 0.000 2.521 258 H HA -0.007 4.481 4.556 -0.113 0.000 0.286 258 H C 0.815 176.172 175.328 0.049 0.000 1.034 258 H CA 0.360 56.412 56.048 0.008 0.000 1.278 258 H CB -0.025 29.709 29.762 -0.045 0.000 1.386 258 H HN 0.290 nan 8.280 nan 0.000 0.567 259 L N 0.598 121.653 121.223 -0.280 0.000 3.739 259 L HA -0.283 3.989 4.340 -0.113 0.000 0.442 259 L C 1.524 178.380 176.870 -0.023 0.000 1.241 259 L CA 0.564 55.325 54.840 -0.132 0.000 0.819 259 L CB -1.787 40.265 42.059 -0.012 0.000 1.679 259 L HN 0.906 nan 8.230 nan 0.000 0.889 260 G N -1.209 107.621 108.800 0.050 0.000 2.196 260 G HA2 -0.337 3.555 3.960 -0.113 0.000 0.268 260 G HA3 -0.337 3.555 3.960 -0.113 0.000 0.268 260 G C 0.569 175.574 174.900 0.175 0.000 0.975 260 G CA 1.327 46.544 45.100 0.195 0.000 0.648 260 G HN 0.539 nan 8.290 nan 0.000 0.538 261 K N 0.023 120.527 120.400 0.172 0.000 2.393 261 K HA 0.617 4.869 4.320 -0.113 0.000 0.241 261 K C 0.422 177.102 176.600 0.133 0.000 1.055 261 K CA -0.450 55.900 56.287 0.104 0.000 0.951 261 K CB 0.708 33.242 32.500 0.058 0.000 1.285 261 K HN 0.075 nan 8.250 nan 0.000 0.500 262 S N 1.099 116.866 115.700 0.111 0.000 2.537 262 S HA 0.075 4.478 4.470 -0.113 0.000 0.286 262 S C 0.358 175.157 174.600 0.332 0.000 1.299 262 S CA -0.258 58.068 58.200 0.209 0.000 1.067 262 S CB -0.212 63.128 63.200 0.233 0.000 0.864 262 S HN 0.272 nan 8.310 nan 0.000 0.494 263 I N 5.971 126.655 120.570 0.189 0.000 2.471 263 I HA 0.151 4.254 4.170 -0.113 0.000 0.286 263 I C -1.714 174.414 176.117 0.018 0.000 1.079 263 I CA -2.101 59.262 61.300 0.105 0.000 1.398 263 I CB 0.398 38.402 38.000 0.006 0.000 1.403 263 I HN 0.353 nan 8.210 nan 0.000 0.530 264 P HA -0.032 nan 4.420 nan 0.000 0.261 264 P C -0.366 176.796 177.300 -0.230 0.000 1.183 264 P CA -0.096 62.803 63.100 -0.334 0.000 0.761 264 P CB -0.056 31.519 31.700 -0.209 0.000 0.785 265 T N 3.295 117.672 114.554 -0.296 0.000 2.778 265 T HA -0.054 4.229 4.350 -0.113 0.000 0.282 265 T C 0.457 175.098 174.700 -0.099 0.000 0.983 265 T CA 0.153 62.159 62.100 -0.156 0.000 1.193 265 T CB -0.635 68.142 68.868 -0.151 0.000 0.938 265 T HN 0.510 nan 8.240 nan 0.000 0.523 266 D N 1.854 122.225 120.400 -0.048 0.000 2.737 266 D HA -0.173 4.400 4.640 -0.113 0.000 0.238 266 D C 0.925 177.210 176.300 -0.025 0.000 1.157 266 D CA 0.493 54.482 54.000 -0.019 0.000 0.694 266 D CB -0.943 39.849 40.800 -0.014 0.000 1.021 266 D HN 0.807 nan 8.370 nan 0.000 0.420 267 N N 0.066 118.754 118.700 -0.019 0.000 2.396 267 N HA -0.149 4.524 4.740 -0.113 0.000 0.180 267 N C 1.335 176.831 175.510 -0.023 0.000 1.028 267 N CA 1.177 54.218 53.050 -0.014 0.000 0.893 267 N CB 0.286 38.782 38.487 0.016 0.000 0.967 267 N HN 0.153 nan 8.380 nan 0.000 0.440 268 Q N -0.673 119.142 119.800 0.025 0.000 2.317 268 Q HA 0.290 4.562 4.340 -0.113 0.000 0.220 268 Q C 1.201 177.215 176.000 0.024 0.000 0.873 268 Q CA 0.215 56.043 55.803 0.041 0.000 0.936 268 Q CB 0.899 29.725 28.738 0.147 0.000 1.105 268 Q HN 0.526 nan 8.270 nan 0.000 0.520 269 I N -0.641 119.939 120.570 0.016 0.000 4.032 269 I HA 0.077 4.180 4.170 -0.113 0.000 0.313 269 I C 0.107 176.227 176.117 0.005 0.000 1.272 269 I CA 0.313 61.621 61.300 0.014 0.000 1.307 269 I CB 0.629 38.648 38.000 0.030 0.000 1.155 269 I HN -0.246 nan 8.210 nan 0.000 0.431 270 K N 1.954 122.351 120.400 -0.006 0.000 2.397 270 K HA 0.617 4.869 4.320 -0.113 0.000 0.253 270 K C -0.760 175.831 176.600 -0.015 0.000 0.932 270 K CA -0.412 55.871 56.287 -0.008 0.000 0.795 270 K CB 2.409 34.902 32.500 -0.012 0.000 1.159 270 K HN -0.052 nan 8.250 nan 0.000 0.424 271 A N 2.480 125.298 122.820 -0.004 0.000 2.351 271 A HA 0.661 4.914 4.320 -0.113 0.000 0.257 271 A C -0.065 177.517 177.584 -0.002 0.000 1.087 271 A CA 0.144 52.182 52.037 0.002 0.000 0.798 271 A CB 0.181 19.190 19.000 0.015 0.000 1.033 271 A HN 0.697 nan 8.150 nan 0.000 0.488 272 R N 0.443 120.946 120.500 0.005 0.000 3.179 272 R HA 0.046 4.319 4.340 -0.113 0.000 0.292 272 R C -0.970 175.296 176.300 -0.055 0.000 0.725 272 R CA -0.108 55.979 56.100 -0.022 0.000 0.938 272 R CB -1.288 28.985 30.300 -0.044 0.000 1.505 272 R HN 0.814 nan 8.270 nan 0.000 0.408 273 K N 0.000 120.378 120.400 -0.037 0.000 2.780 273 K HA 0.000 4.252 4.320 -0.113 0.000 0.191 273 K CA 0.000 56.184 56.287 -0.171 0.000 0.838 273 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543