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 1bdi_1_A DATA FIRST_RESID 3 DATA SEQUENCE TIKDVAKRAN VSTTTVSHVI NKTRFVAEET RNAVWAAIKE LHYSPSAVAR DATA SEQUENCE SLKVNHTKSI GLLATSSEAA YFAEIIEAVE KNCFQKGYTL ILGNAWNNLE DATA SEQUENCE KQRAYLSMMA QKRVDGLLVM CSEYPEPLLA MLEEYRHIPM VVMDWGEAKA DATA SEQUENCE DFTDAVIDNA FEGGYMAGRY LIERGHREIG VIPGPLERNT GAGRLAGFMK DATA SEQUENCE AMEEAMIKVP ESWIVQGDFE PESGYRAMQQ ILSQPHRPTA VFCGGDIMAM DATA SEQUENCE GALCAADEMG LRVPQDVSLI GYDNVRNARY FTPALTTIHQ PKDSLGETAF DATA SEQUENCE NMLLDRIVNK REEPQSIEVH PRLIERRSVA DGPFRDYR 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.648 174.700 -0.087 0.000 1.109 3 T CA 0.000 62.138 62.100 0.064 0.000 1.349 3 T CB 0.000 68.977 68.868 0.181 0.000 0.612 4 I N 1.381 121.889 120.570 -0.103 0.000 2.361 4 I HA -0.084 4.085 4.170 -0.001 0.000 0.251 4 I C 2.107 178.085 176.117 -0.233 0.000 1.133 4 I CA 1.558 62.657 61.300 -0.334 0.000 1.413 4 I CB -0.067 37.834 38.000 -0.166 0.000 1.073 4 I HN 0.191 nan 8.210 nan 0.000 0.424 5 K N 0.684 121.011 120.400 -0.122 0.000 2.147 5 K HA -0.207 4.112 4.320 -0.001 0.000 0.205 5 K C 1.493 178.036 176.600 -0.096 0.000 1.049 5 K CA 1.851 58.084 56.287 -0.090 0.000 0.936 5 K CB 0.023 32.493 32.500 -0.050 0.000 0.722 5 K HN 0.383 nan 8.250 nan 0.000 0.446 6 D N -0.372 119.968 120.400 -0.100 0.000 2.149 6 D HA -0.116 4.523 4.640 -0.001 0.000 0.201 6 D C 1.847 178.076 176.300 -0.118 0.000 0.972 6 D CA 0.691 54.643 54.000 -0.081 0.000 0.835 6 D CB -0.288 40.484 40.800 -0.047 0.000 0.966 6 D HN -0.050 nan 8.370 nan 0.000 0.476 7 V N 1.457 121.245 119.914 -0.210 0.000 2.295 7 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 7 V C 2.492 178.475 176.094 -0.184 0.000 1.049 7 V CA 1.858 64.014 62.300 -0.241 0.000 1.024 7 V CB -0.761 30.797 31.823 -0.440 0.000 0.648 7 V HN 0.209 nan 8.190 nan 0.000 0.447 8 A N 0.346 123.056 122.820 -0.183 0.000 2.024 8 A HA -0.291 4.028 4.320 -0.001 0.000 0.220 8 A C 2.277 179.806 177.584 -0.093 0.000 1.164 8 A CA 2.304 54.260 52.037 -0.134 0.000 0.643 8 A CB -0.489 18.441 19.000 -0.116 0.000 0.806 8 A HN 0.718 nan 8.150 nan 0.000 0.451 9 K N -0.518 119.832 120.400 -0.083 0.000 2.076 9 K HA -0.100 4.219 4.320 -0.001 0.000 0.204 9 K C 2.137 178.710 176.600 -0.047 0.000 1.051 9 K CA 1.214 57.468 56.287 -0.056 0.000 0.949 9 K CB -0.279 32.195 32.500 -0.044 0.000 0.726 9 K HN 0.260 nan 8.250 nan 0.000 0.443 10 R N 0.695 121.164 120.500 -0.050 0.000 2.120 10 R HA -0.038 4.302 4.340 -0.001 0.000 0.234 10 R C 2.034 178.311 176.300 -0.038 0.000 1.123 10 R CA 1.520 57.599 56.100 -0.036 0.000 0.975 10 R CB -0.397 29.884 30.300 -0.033 0.000 0.866 10 R HN 0.388 nan 8.270 nan 0.000 0.446 11 A N 0.170 122.956 122.820 -0.057 0.000 2.123 11 A HA 0.017 4.336 4.320 -0.001 0.000 0.214 11 A C 0.203 177.758 177.584 -0.048 0.000 1.152 11 A CA 0.814 52.815 52.037 -0.060 0.000 0.728 11 A CB -0.437 18.507 19.000 -0.093 0.000 0.814 11 A HN 0.705 nan 8.150 nan 0.000 0.464 12 N N -1.952 116.721 118.700 -0.045 0.000 2.754 12 N HA -0.134 4.606 4.740 -0.001 0.000 0.248 12 N C -0.286 175.202 175.510 -0.038 0.000 1.093 12 N CA 0.439 53.468 53.050 -0.035 0.000 0.699 12 N CB -2.229 36.243 38.487 -0.025 0.000 1.016 12 N HN 1.010 nan 8.380 nan 0.000 0.552 13 V N -4.134 115.749 119.914 -0.050 0.000 3.160 13 V HA 0.862 4.981 4.120 -0.001 0.000 0.310 13 V C 0.609 176.673 176.094 -0.050 0.000 1.181 13 V CA -0.523 61.749 62.300 -0.047 0.000 1.047 13 V CB 1.861 33.649 31.823 -0.059 0.000 1.068 13 V HN 0.267 nan 8.190 nan 0.000 0.441 14 S N 0.359 116.036 115.700 -0.038 0.000 2.589 14 S HA 0.179 4.648 4.470 -0.001 0.000 0.265 14 S C 1.302 175.871 174.600 -0.051 0.000 1.342 14 S CA 0.343 58.523 58.200 -0.034 0.000 1.005 14 S CB 0.760 63.953 63.200 -0.013 0.000 0.909 14 S HN 1.650 nan 8.310 nan 0.000 0.555 15 T N -1.686 112.835 114.554 -0.054 0.000 2.951 15 T HA -0.088 4.261 4.350 -0.001 0.000 0.268 15 T C 1.707 176.372 174.700 -0.059 0.000 1.073 15 T CA 1.341 63.394 62.100 -0.078 0.000 1.134 15 T CB -1.334 67.491 68.868 -0.071 0.000 0.884 15 T HN 0.654 nan 8.240 nan 0.000 0.479 16 T N 2.116 116.659 114.554 -0.019 0.000 2.699 16 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 16 T C 2.133 176.886 174.700 0.089 0.000 1.036 16 T CA 1.958 64.077 62.100 0.032 0.000 1.147 16 T CB -1.031 67.877 68.868 0.066 0.000 0.862 16 T HN 0.477 nan 8.240 nan 0.000 0.446 17 T N 1.839 116.418 114.554 0.042 0.000 2.588 17 T HA -0.113 4.236 4.350 -0.001 0.000 0.261 17 T C 2.204 176.892 174.700 -0.020 0.000 1.069 17 T CA 1.412 63.530 62.100 0.030 0.000 1.172 17 T CB -0.716 68.134 68.868 -0.030 0.000 0.863 17 T HN 0.133 nan 8.240 nan 0.000 0.408 18 V N 1.569 121.423 119.914 -0.100 0.000 2.277 18 V HA -0.263 3.856 4.120 -0.001 0.000 0.255 18 V C 2.666 178.660 176.094 -0.167 0.000 1.074 18 V CA 2.386 64.575 62.300 -0.184 0.000 1.058 18 V CB -1.142 30.547 31.823 -0.223 0.000 0.656 18 V HN 0.619 nan 8.190 nan 0.000 0.449 19 S N -1.044 114.584 115.700 -0.121 0.000 2.363 19 S HA -0.309 4.160 4.470 -0.001 0.000 0.218 19 S C 2.002 176.528 174.600 -0.122 0.000 1.035 19 S CA 1.902 60.023 58.200 -0.131 0.000 1.043 19 S CB -0.637 62.461 63.200 -0.169 0.000 0.986 19 S HN 0.707 nan 8.310 nan 0.000 0.423 20 H N 0.702 119.736 119.070 -0.061 0.000 2.337 20 H HA -0.145 4.409 4.556 -0.002 0.000 0.288 20 H C 2.430 177.724 175.328 -0.056 0.000 1.117 20 H CA 2.141 58.161 56.048 -0.045 0.000 1.205 20 H CB -1.195 28.544 29.762 -0.038 0.000 1.353 20 H HN 0.469 nan 8.280 nan 0.000 0.480 21 V N 0.554 120.473 119.914 0.010 0.000 2.358 21 V HA -0.152 3.967 4.120 -0.001 0.000 0.246 21 V C 2.430 178.502 176.094 -0.037 0.000 1.047 21 V CA 1.532 63.799 62.300 -0.056 0.000 1.035 21 V CB -0.688 31.014 31.823 -0.201 0.000 0.658 21 V HN 0.310 nan 8.190 nan 0.000 0.452 22 I N 1.524 122.016 120.570 -0.130 0.000 2.423 22 I HA -0.178 3.991 4.170 -0.001 0.000 0.254 22 I C 1.329 177.487 176.117 0.068 0.000 1.151 22 I CA 2.039 63.312 61.300 -0.046 0.000 1.421 22 I CB -0.464 37.498 38.000 -0.064 0.000 1.079 22 I HN 0.645 nan 8.210 nan 0.000 0.431 23 N N 0.748 119.471 118.700 0.037 0.000 2.241 23 N HA 0.079 4.818 4.740 -0.001 0.000 0.238 23 N C -0.530 175.021 175.510 0.068 0.000 1.244 23 N CA -0.182 52.897 53.050 0.048 0.000 0.880 23 N CB 0.645 39.136 38.487 0.008 0.000 1.179 23 N HN 0.170 nan 8.380 nan 0.000 0.513 24 K N 0.705 121.159 120.400 0.090 0.000 3.602 24 K HA -0.200 4.119 4.320 -0.001 0.000 0.274 24 K C 0.511 177.179 176.600 0.112 0.000 0.864 24 K CA 0.724 57.069 56.287 0.095 0.000 0.682 24 K CB -1.712 30.839 32.500 0.085 0.000 1.576 24 K HN 0.175 nan 8.250 nan 0.000 0.447 25 T N -0.369 114.288 114.554 0.173 0.000 3.069 25 T HA 0.049 4.398 4.350 -0.001 0.000 0.252 25 T C 0.204 175.068 174.700 0.274 0.000 1.053 25 T CA 0.166 62.391 62.100 0.208 0.000 0.964 25 T CB 0.076 69.027 68.868 0.138 0.000 1.005 25 T HN 0.616 nan 8.240 nan 0.000 0.532 26 R N -0.581 120.046 120.500 0.211 0.000 2.753 26 R HA 0.291 4.631 4.340 -0.001 0.000 0.272 26 R C -1.691 174.639 176.300 0.050 0.000 1.034 26 R CA -0.839 55.294 56.100 0.053 0.000 0.869 26 R CB -0.147 30.025 30.300 -0.213 0.000 1.264 26 R HN 0.065 nan 8.270 nan 0.000 0.481 27 F N 2.373 122.292 119.950 -0.053 0.000 2.518 27 F HA 0.466 4.991 4.527 -0.002 0.000 0.359 27 F C -0.898 174.876 175.800 -0.043 0.000 1.118 27 F CA 0.591 58.574 58.000 -0.029 0.000 1.287 27 F CB 1.013 39.999 39.000 -0.022 0.000 1.132 27 F HN 0.227 nan 8.300 nan 0.000 0.587 28 V N 5.452 124.816 119.914 -0.918 0.000 2.808 28 V HA 0.572 4.691 4.120 -0.001 0.000 0.308 28 V C -0.203 175.399 176.094 -0.820 0.000 1.099 28 V CA -1.058 60.914 62.300 -0.547 0.000 0.920 28 V CB 1.297 32.955 31.823 -0.274 0.000 1.014 28 V HN 1.106 nan 8.190 nan 0.000 0.425 29 A N 2.434 125.089 122.820 -0.275 0.000 2.565 29 A HA 0.132 4.451 4.320 -0.001 0.000 0.237 29 A C 1.284 178.788 177.584 -0.133 0.000 1.053 29 A CA 0.413 52.406 52.037 -0.073 0.000 0.755 29 A CB -0.038 19.006 19.000 0.073 0.000 0.980 29 A HN 1.016 nan 8.150 nan 0.000 0.506 30 E N 0.995 121.149 120.200 -0.076 0.000 2.048 30 E HA -0.240 4.109 4.350 -0.001 0.000 0.202 30 E C 1.621 178.220 176.600 -0.002 0.000 1.021 30 E CA 1.801 58.181 56.400 -0.034 0.000 0.825 30 E CB -0.058 29.651 29.700 0.015 0.000 0.756 30 E HN 0.836 nan 8.360 nan 0.000 0.454 31 E N -0.213 119.995 120.200 0.012 0.000 2.095 31 E HA -0.237 4.112 4.350 -0.001 0.000 0.212 31 E C 2.170 178.775 176.600 0.008 0.000 1.044 31 E CA 1.983 58.394 56.400 0.017 0.000 0.857 31 E CB -0.443 29.270 29.700 0.021 0.000 0.764 31 E HN 0.260 nan 8.360 nan 0.000 0.462 32 T N 0.563 115.110 114.554 -0.011 0.000 2.622 32 T HA -0.191 4.158 4.350 -0.001 0.000 0.266 32 T C 1.954 176.629 174.700 -0.043 0.000 1.047 32 T CA 1.565 63.647 62.100 -0.031 0.000 1.159 32 T CB -0.277 68.565 68.868 -0.043 0.000 0.863 32 T HN 0.199 nan 8.240 nan 0.000 0.422 33 R N 0.898 121.370 120.500 -0.047 0.000 2.133 33 R HA -0.200 4.139 4.340 -0.001 0.000 0.245 33 R C 2.246 178.607 176.300 0.101 0.000 1.137 33 R CA 2.355 58.446 56.100 -0.015 0.000 0.947 33 R CB -0.454 29.860 30.300 0.023 0.000 0.865 33 R HN 0.561 nan 8.270 nan 0.000 0.437 34 N N -0.420 118.367 118.700 0.145 0.000 2.025 34 N HA -0.194 4.545 4.740 -0.001 0.000 0.194 34 N C 1.895 177.495 175.510 0.151 0.000 1.044 34 N CA 1.131 54.310 53.050 0.215 0.000 0.851 34 N CB -0.298 38.258 38.487 0.115 0.000 1.036 34 N HN 0.292 nan 8.380 nan 0.000 0.422 35 A N 1.118 123.970 122.820 0.054 0.000 1.954 35 A HA -0.223 4.096 4.320 -0.001 0.000 0.222 35 A C 2.433 180.001 177.584 -0.028 0.000 1.199 35 A CA 1.815 53.860 52.037 0.013 0.000 0.657 35 A CB -1.147 17.844 19.000 -0.014 0.000 0.823 35 A HN 0.158 nan 8.150 nan 0.000 0.463 36 V N -2.435 117.412 119.914 -0.113 0.000 2.261 36 V HA -0.309 3.810 4.120 -0.001 0.000 0.246 36 V C 2.258 178.191 176.094 -0.269 0.000 1.047 36 V CA 1.966 64.106 62.300 -0.267 0.000 1.015 36 V CB -1.227 30.321 31.823 -0.460 0.000 0.642 36 V HN 0.799 nan 8.190 nan 0.000 0.446 37 W N 0.157 121.444 121.300 -0.021 0.000 2.318 37 W HA -0.199 4.462 4.660 0.002 0.000 0.313 37 W C 2.698 179.208 176.519 -0.015 0.000 1.221 37 W CA 1.600 58.937 57.345 -0.013 0.000 1.266 37 W CB -0.676 28.774 29.460 -0.016 0.000 1.150 37 W HN 0.222 nan 8.180 nan 0.000 0.496 38 A N 0.725 123.681 122.820 0.227 0.000 1.896 38 A HA -0.280 4.039 4.320 -0.001 0.000 0.220 38 A C 2.019 179.648 177.584 0.074 0.000 1.206 38 A CA 3.121 55.230 52.037 0.120 0.000 0.647 38 A CB -1.500 17.543 19.000 0.073 0.000 0.828 38 A HN 0.284 nan 8.150 nan 0.000 0.455 39 A N -0.103 122.732 122.820 0.025 0.000 1.845 39 A HA -0.095 4.225 4.320 -0.001 0.000 0.215 39 A C 2.088 179.685 177.584 0.022 0.000 1.195 39 A CA 1.563 53.597 52.037 -0.006 0.000 0.616 39 A CB -0.723 18.234 19.000 -0.071 0.000 0.832 39 A HN 0.495 nan 8.150 nan 0.000 0.443 40 I N -0.480 120.099 120.570 0.015 0.000 2.181 40 I HA -0.338 3.831 4.170 -0.001 0.000 0.247 40 I C 2.282 178.497 176.117 0.162 0.000 1.081 40 I CA 1.899 63.265 61.300 0.109 0.000 1.340 40 I CB -0.683 37.422 38.000 0.175 0.000 1.036 40 I HN 0.276 nan 8.210 nan 0.000 0.417 41 K N 1.115 121.598 120.400 0.139 0.000 2.021 41 K HA -0.107 4.212 4.320 -0.001 0.000 0.205 41 K C 1.875 178.453 176.600 -0.036 0.000 1.047 41 K CA 1.325 57.634 56.287 0.037 0.000 0.943 41 K CB -0.769 31.759 32.500 0.047 0.000 0.725 41 K HN 0.542 nan 8.250 nan 0.000 0.439 42 E N 1.329 121.547 120.200 0.030 0.000 2.031 42 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 42 E C 2.023 178.699 176.600 0.127 0.000 0.994 42 E CA 0.801 57.239 56.400 0.063 0.000 0.800 42 E CB -0.510 29.227 29.700 0.061 0.000 0.752 42 E HN 0.062 nan 8.360 nan 0.000 0.447 43 L N 0.535 121.823 121.223 0.108 0.000 2.349 43 L HA -0.140 4.199 4.340 -0.001 0.000 0.220 43 L C 0.061 177.077 176.870 0.244 0.000 1.130 43 L CA 1.311 56.235 54.840 0.140 0.000 0.791 43 L CB -1.020 41.095 42.059 0.093 0.000 0.918 43 L HN 0.418 nan 8.230 nan 0.000 0.444 44 H N -2.247 116.889 119.070 0.110 0.000 2.765 44 H HA -0.245 4.309 4.556 -0.002 0.000 0.332 44 H C -0.384 175.028 175.328 0.140 0.000 1.180 44 H CA 0.323 56.434 56.048 0.105 0.000 1.142 44 H CB -1.457 28.345 29.762 0.067 0.000 1.576 44 H HN 0.278 nan 8.280 nan 0.000 0.420 45 Y N 1.258 121.614 120.300 0.093 0.000 2.313 45 Y HA 0.468 5.017 4.550 -0.002 0.000 0.332 45 Y C -0.241 175.698 175.900 0.065 0.000 1.071 45 Y CA -0.423 57.717 58.100 0.066 0.000 1.169 45 Y CB 1.387 39.862 38.460 0.026 0.000 1.192 45 Y HN 0.303 nan 8.280 nan 0.000 0.487 46 S N 8.479 123.785 115.700 -0.657 0.000 2.669 46 S HA 0.516 4.985 4.470 -0.001 0.000 0.315 46 S C -2.931 171.100 174.600 -0.948 0.000 1.106 46 S CA -1.696 56.142 58.200 -0.604 0.000 1.107 46 S CB 0.332 63.390 63.200 -0.237 0.000 0.990 46 S HN 0.539 nan 8.310 nan 0.000 0.471 47 P HA 0.046 nan 4.420 nan 0.000 0.260 47 P C -0.560 176.605 177.300 -0.226 0.000 1.185 47 P CA 0.174 62.966 63.100 -0.514 0.000 0.763 47 P CB 0.457 32.072 31.700 -0.142 0.000 0.776 48 S N 3.268 118.901 115.700 -0.111 0.000 2.481 48 S HA 0.261 4.730 4.470 -0.001 0.000 0.282 48 S C 1.468 176.044 174.600 -0.040 0.000 1.243 48 S CA -0.051 58.115 58.200 -0.057 0.000 1.078 48 S CB -0.164 63.028 63.200 -0.013 0.000 0.916 48 S HN 0.456 nan 8.310 nan 0.000 0.495 49 A N 4.978 127.771 122.820 -0.044 0.000 2.014 49 A HA 0.039 4.358 4.320 -0.001 0.000 0.218 49 A C 2.133 179.694 177.584 -0.037 0.000 1.163 49 A CA 1.283 53.296 52.037 -0.040 0.000 0.652 49 A CB -0.743 18.238 19.000 -0.033 0.000 0.808 49 A HN 1.334 nan 8.150 nan 0.000 0.449 50 V N -1.233 118.665 119.914 -0.026 0.000 2.488 50 V HA 0.030 4.149 4.120 -0.001 0.000 0.246 50 V C 2.414 178.493 176.094 -0.026 0.000 1.046 50 V CA 1.916 64.203 62.300 -0.022 0.000 1.053 50 V CB -0.773 31.044 31.823 -0.010 0.000 0.679 50 V HN 0.502 nan 8.190 nan 0.000 0.458 51 A N 1.248 124.056 122.820 -0.020 0.000 1.851 51 A HA -0.256 4.064 4.320 -0.001 0.000 0.216 51 A C 2.488 180.052 177.584 -0.034 0.000 1.195 51 A CA 2.351 54.379 52.037 -0.017 0.000 0.622 51 A CB -0.897 18.102 19.000 -0.001 0.000 0.831 51 A HN 0.683 nan 8.150 nan 0.000 0.444 52 R N -0.333 120.142 120.500 -0.041 0.000 2.105 52 R HA -0.119 4.220 4.340 -0.001 0.000 0.239 52 R C 2.194 178.427 176.300 -0.113 0.000 1.135 52 R CA 1.941 58.000 56.100 -0.068 0.000 0.967 52 R CB -0.415 29.846 30.300 -0.065 0.000 0.861 52 R HN 0.436 nan 8.270 nan 0.000 0.442 53 S N 0.948 116.584 115.700 -0.107 0.000 2.382 53 S HA -0.126 4.343 4.470 -0.001 0.000 0.228 53 S C 1.686 176.220 174.600 -0.111 0.000 1.027 53 S CA 1.082 59.197 58.200 -0.143 0.000 0.991 53 S CB -0.303 62.847 63.200 -0.083 0.000 0.823 53 S HN 0.302 nan 8.310 nan 0.000 0.469 54 L N 1.728 122.912 121.223 -0.064 0.000 2.042 54 L HA -0.081 4.258 4.340 -0.001 0.000 0.210 54 L C 2.100 178.943 176.870 -0.046 0.000 1.076 54 L CA 1.870 56.686 54.840 -0.040 0.000 0.749 54 L CB -0.494 41.550 42.059 -0.025 0.000 0.893 54 L HN 0.035 nan 8.230 nan 0.000 0.432 55 K N -0.417 119.947 120.400 -0.059 0.000 1.991 55 K HA -0.008 4.311 4.320 -0.001 0.000 0.208 55 K C 2.086 178.647 176.600 -0.065 0.000 1.038 55 K CA 1.734 57.989 56.287 -0.052 0.000 0.943 55 K CB -0.927 31.544 32.500 -0.049 0.000 0.736 55 K HN 0.349 nan 8.250 nan 0.000 0.440 56 V N 0.466 120.310 119.914 -0.116 0.000 2.982 56 V HA -0.159 3.961 4.120 -0.001 0.000 0.265 56 V C 0.307 176.317 176.094 -0.140 0.000 1.122 56 V CA 1.574 63.788 62.300 -0.144 0.000 1.143 56 V CB -1.280 30.358 31.823 -0.308 0.000 0.726 56 V HN 0.634 nan 8.190 nan 0.000 0.507 57 N N 1.732 120.349 118.700 -0.139 0.000 2.726 57 N HA -0.219 4.520 4.740 -0.001 0.000 0.253 57 N C -0.282 175.260 175.510 0.053 0.000 1.059 57 N CA 1.293 54.322 53.050 -0.034 0.000 0.701 57 N CB -1.829 36.680 38.487 0.037 0.000 0.899 57 N HN 1.209 nan 8.380 nan 0.000 0.548 58 H N -2.847 116.241 119.070 0.030 0.000 3.057 58 H HA 0.213 4.769 4.556 -0.000 0.000 0.295 58 H C 0.277 175.621 175.328 0.028 0.000 1.131 58 H CA -0.197 55.876 56.048 0.042 0.000 1.560 58 H CB -0.017 29.775 29.762 0.049 0.000 2.108 58 H HN 0.126 nan 8.280 nan 0.000 0.487 59 T N -0.680 113.978 114.554 0.174 0.000 3.067 59 T HA 0.027 4.376 4.350 -0.001 0.000 0.257 59 T C 0.900 175.660 174.700 0.100 0.000 1.105 59 T CA 0.456 62.614 62.100 0.097 0.000 1.104 59 T CB -0.104 68.822 68.868 0.096 0.000 0.925 59 T HN 0.645 nan 8.240 nan 0.000 0.498 60 K N 1.159 121.651 120.400 0.154 0.000 3.150 60 K HA -0.148 4.171 4.320 -0.001 0.000 0.267 60 K C -0.410 176.144 176.600 -0.076 0.000 1.028 60 K CA 0.768 56.939 56.287 -0.193 0.000 0.753 60 K CB -1.870 30.460 32.500 -0.284 0.000 1.288 60 K HN 0.778 nan 8.250 nan 0.000 0.473 61 S N -0.213 115.641 115.700 0.257 0.000 2.537 61 S HA 0.799 5.268 4.470 -0.001 0.000 0.270 61 S C -0.699 174.087 174.600 0.310 0.000 1.142 61 S CA -0.562 57.805 58.200 0.278 0.000 0.870 61 S CB 1.424 64.708 63.200 0.140 0.000 1.112 61 S HN 0.700 nan 8.310 nan 0.000 0.466 62 I N 0.303 121.028 120.570 0.258 0.000 2.934 62 I HA 0.979 5.148 4.170 -0.001 0.000 0.306 62 I C -0.171 175.996 176.117 0.083 0.000 1.110 62 I CA -0.672 60.711 61.300 0.138 0.000 1.019 62 I CB 2.016 40.074 38.000 0.097 0.000 1.227 62 I HN 0.825 nan 8.210 nan 0.000 0.434 63 G N 4.660 113.478 108.800 0.029 0.000 2.470 63 G HA2 0.592 4.551 3.960 -0.001 0.000 0.320 63 G HA3 0.592 4.551 3.960 -0.001 0.000 0.320 63 G C -1.594 173.276 174.900 -0.050 0.000 1.245 63 G CA -0.579 44.519 45.100 -0.005 0.000 0.935 63 G HN 0.573 nan 8.290 nan 0.000 0.476 64 L N 3.411 124.587 121.223 -0.078 0.000 2.270 64 L HA 0.446 4.785 4.340 -0.001 0.000 0.286 64 L C -0.348 176.397 176.870 -0.207 0.000 1.059 64 L CA -1.338 53.424 54.840 -0.130 0.000 0.839 64 L CB 0.921 42.901 42.059 -0.133 0.000 1.221 64 L HN 0.365 nan 8.230 nan 0.000 0.431 65 L N 5.597 126.699 121.223 -0.202 0.000 2.358 65 L HA 0.619 4.959 4.340 -0.001 0.000 0.274 65 L C 0.274 176.970 176.870 -0.290 0.000 1.136 65 L CA 0.121 54.806 54.840 -0.259 0.000 0.970 65 L CB 0.058 42.011 42.059 -0.176 0.000 1.314 65 L HN 0.706 nan 8.230 nan 0.000 0.427 66 A N 2.746 125.336 122.820 -0.383 0.000 2.298 66 A HA 0.668 4.988 4.320 -0.001 0.000 0.302 66 A C 0.985 178.235 177.584 -0.556 0.000 1.177 66 A CA 0.067 51.831 52.037 -0.456 0.000 0.912 66 A CB 0.643 19.350 19.000 -0.489 0.000 1.331 66 A HN 0.591 nan 8.150 nan 0.000 0.504 67 T N -0.104 114.011 114.554 -0.731 0.000 3.004 67 T HA 0.277 4.626 4.350 -0.001 0.000 0.243 67 T C 0.637 174.669 174.700 -1.114 0.000 1.020 67 T CA 1.311 62.951 62.100 -0.767 0.000 1.145 67 T CB -0.129 68.352 68.868 -0.645 0.000 0.876 67 T HN 1.297 nan 8.240 nan 0.000 0.449 68 S N -0.046 114.953 115.700 -1.168 0.000 2.565 68 S HA 0.413 4.883 4.470 -0.001 0.000 0.274 68 S C 0.204 174.445 174.600 -0.600 0.000 1.144 68 S CA 0.003 57.552 58.200 -1.086 0.000 0.849 68 S CB 1.417 63.828 63.200 -1.315 0.000 1.103 68 S HN 0.160 nan 8.310 nan 0.000 0.455 69 S N 0.930 116.455 115.700 -0.292 0.000 2.526 69 S HA 0.232 4.701 4.470 -0.001 0.000 0.220 69 S C 1.241 175.865 174.600 0.039 0.000 1.017 69 S CA 0.146 58.277 58.200 -0.114 0.000 0.930 69 S CB -0.025 63.104 63.200 -0.118 0.000 0.856 69 S HN 0.703 nan 8.310 nan 0.000 0.497 70 E N 2.710 122.961 120.200 0.084 0.000 2.072 70 E HA 0.080 4.429 4.350 -0.001 0.000 0.191 70 E C 0.923 177.606 176.600 0.139 0.000 0.985 70 E CA 0.675 57.146 56.400 0.118 0.000 0.801 70 E CB -0.386 29.403 29.700 0.148 0.000 0.750 70 E HN 0.623 nan 8.360 nan 0.000 0.452 71 A N 1.086 124.024 122.820 0.197 0.000 2.583 71 A HA 0.123 4.442 4.320 -0.001 0.000 0.249 71 A C 1.490 179.139 177.584 0.110 0.000 1.035 71 A CA 0.781 52.917 52.037 0.164 0.000 0.777 71 A CB -0.001 19.124 19.000 0.208 0.000 0.942 71 A HN 0.360 nan 8.150 nan 0.000 0.516 72 A N 3.475 126.341 122.820 0.076 0.000 1.882 72 A HA -0.269 4.051 4.320 -0.001 0.000 0.220 72 A C 1.956 179.569 177.584 0.049 0.000 1.253 72 A CA 2.468 54.548 52.037 0.072 0.000 0.664 72 A CB -1.345 17.712 19.000 0.095 0.000 0.838 72 A HN 1.483 nan 8.150 nan 0.000 0.460 73 Y N -0.527 119.666 120.300 -0.179 0.000 2.014 73 Y HA -0.292 4.257 4.550 -0.001 0.000 0.272 73 Y C 2.108 177.912 175.900 -0.160 0.000 1.164 73 Y CA 2.227 60.170 58.100 -0.261 0.000 1.114 73 Y CB -0.856 37.287 38.460 -0.528 0.000 0.961 73 Y HN 0.280 nan 8.280 nan 0.000 0.489 74 F N 0.298 120.202 119.950 -0.077 0.000 2.043 74 F HA -0.320 4.207 4.527 -0.001 0.000 0.297 74 F C 2.766 178.456 175.800 -0.183 0.000 1.118 74 F CA 1.418 59.302 58.000 -0.192 0.000 1.202 74 F CB -1.720 37.211 39.000 -0.115 0.000 0.965 74 F HN 0.229 nan 8.300 nan 0.000 0.482 75 A N -0.023 122.880 122.820 0.138 0.000 1.903 75 A HA -0.278 4.041 4.320 -0.001 0.000 0.219 75 A C 2.167 179.743 177.584 -0.014 0.000 1.191 75 A CA 2.263 54.327 52.037 0.045 0.000 0.638 75 A CB -0.936 18.096 19.000 0.055 0.000 0.823 75 A HN 0.559 nan 8.150 nan 0.000 0.451 76 E N -0.607 119.569 120.200 -0.040 0.000 2.047 76 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 76 E C 1.943 178.485 176.600 -0.098 0.000 0.987 76 E CA 1.234 57.596 56.400 -0.062 0.000 0.799 76 E CB -0.389 29.274 29.700 -0.062 0.000 0.752 76 E HN 0.674 nan 8.360 nan 0.000 0.449 77 I N 1.279 121.753 120.570 -0.160 0.000 2.194 77 I HA -0.302 3.867 4.170 -0.001 0.000 0.246 77 I C 2.395 178.445 176.117 -0.111 0.000 1.093 77 I CA 1.239 62.439 61.300 -0.167 0.000 1.355 77 I CB -0.219 37.646 38.000 -0.225 0.000 1.046 77 I HN 0.065 nan 8.210 nan 0.000 0.413 78 I N 0.098 120.613 120.570 -0.092 0.000 2.113 78 I HA -0.307 3.863 4.170 -0.001 0.000 0.238 78 I C 2.543 178.612 176.117 -0.080 0.000 1.070 78 I CA 1.530 62.777 61.300 -0.088 0.000 1.332 78 I CB -0.399 37.549 38.000 -0.087 0.000 1.044 78 I HN 0.206 nan 8.210 nan 0.000 0.402 79 E N 0.475 120.634 120.200 -0.067 0.000 2.233 79 E HA -0.308 4.042 4.350 -0.001 0.000 0.199 79 E C 2.129 178.686 176.600 -0.072 0.000 1.004 79 E CA 1.238 57.599 56.400 -0.064 0.000 0.819 79 E CB -0.048 29.623 29.700 -0.048 0.000 0.738 79 E HN 0.562 nan 8.360 nan 0.000 0.478 80 A N 0.287 123.061 122.820 -0.077 0.000 1.832 80 A HA -0.121 4.198 4.320 -0.001 0.000 0.214 80 A C 2.407 179.923 177.584 -0.114 0.000 1.204 80 A CA 1.102 53.090 52.037 -0.081 0.000 0.606 80 A CB -0.802 18.154 19.000 -0.073 0.000 0.849 80 A HN 0.152 nan 8.150 nan 0.000 0.445 81 V N 1.177 121.022 119.914 -0.115 0.000 2.278 81 V HA -0.369 3.750 4.120 -0.001 0.000 0.251 81 V C 2.734 178.708 176.094 -0.201 0.000 1.062 81 V CA 2.889 65.102 62.300 -0.145 0.000 1.038 81 V CB -0.974 30.797 31.823 -0.086 0.000 0.646 81 V HN 0.925 nan 8.190 nan 0.000 0.447 82 E N 0.726 120.848 120.200 -0.129 0.000 2.058 82 E HA -0.284 4.065 4.350 -0.001 0.000 0.194 82 E C 2.069 178.605 176.600 -0.107 0.000 0.997 82 E CA 2.034 58.371 56.400 -0.104 0.000 0.801 82 E CB -0.496 29.157 29.700 -0.078 0.000 0.746 82 E HN 0.539 nan 8.360 nan 0.000 0.450 83 K N 0.142 120.479 120.400 -0.105 0.000 2.074 83 K HA -0.135 4.184 4.320 -0.001 0.000 0.209 83 K C 2.128 178.667 176.600 -0.101 0.000 1.048 83 K CA 1.685 57.939 56.287 -0.054 0.000 0.926 83 K CB -0.218 32.251 32.500 -0.053 0.000 0.713 83 K HN 0.276 nan 8.250 nan 0.000 0.444 84 N N 0.355 118.871 118.700 -0.307 0.000 2.244 84 N HA -0.126 4.614 4.740 -0.001 0.000 0.183 84 N C 1.903 176.878 175.510 -0.892 0.000 1.016 84 N CA 1.004 53.699 53.050 -0.591 0.000 0.866 84 N CB -0.243 37.756 38.487 -0.812 0.000 0.980 84 N HN 0.237 nan 8.380 nan 0.000 0.430 85 C N 0.806 119.657 119.300 -0.748 0.000 2.436 85 C HA -0.110 4.350 4.460 -0.001 0.000 0.277 85 C C 2.535 177.563 174.990 0.063 0.000 1.241 85 C CA 0.174 59.023 59.018 -0.281 0.000 1.721 85 C CB -1.410 26.336 27.740 0.009 0.000 2.043 85 C HN 0.352 nan 8.230 nan 0.000 0.472 86 F N 2.561 122.458 119.950 -0.089 0.000 2.043 86 F HA -0.294 4.232 4.527 -0.002 0.000 0.297 86 F C 2.565 178.362 175.800 -0.004 0.000 1.118 86 F CA 2.542 60.524 58.000 -0.029 0.000 1.202 86 F CB -0.977 37.994 39.000 -0.049 0.000 0.965 86 F HN 0.428 nan 8.300 nan 0.000 0.482 87 Q N 0.043 119.770 119.800 -0.122 0.000 2.439 87 Q HA -0.137 4.203 4.340 -0.001 0.000 0.211 87 Q C 1.135 177.061 176.000 -0.122 0.000 0.978 87 Q CA 1.745 57.418 55.803 -0.218 0.000 0.897 87 Q CB -0.500 28.204 28.738 -0.057 0.000 0.956 87 Q HN 0.388 nan 8.270 nan 0.000 0.483 88 K N -0.408 119.997 120.400 0.009 0.000 2.699 88 K HA 0.286 4.606 4.320 -0.001 0.000 0.210 88 K C 0.416 177.138 176.600 0.204 0.000 1.076 88 K CA 0.307 56.700 56.287 0.176 0.000 1.109 88 K CB 0.329 33.089 32.500 0.434 0.000 0.862 88 K HN 0.412 nan 8.250 nan 0.000 0.470 89 G N 0.472 109.263 108.800 -0.016 0.000 2.343 89 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.264 89 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.264 89 G C 0.042 174.890 174.900 -0.086 0.000 0.989 89 G CA 0.566 45.613 45.100 -0.088 0.000 0.627 89 G HN 0.371 nan 8.290 nan 0.000 0.549 90 Y N 1.055 121.430 120.300 0.126 0.000 2.578 90 Y HA 0.456 5.005 4.550 -0.001 0.000 0.339 90 Y C 1.390 177.374 175.900 0.140 0.000 1.231 90 Y CA 0.987 59.188 58.100 0.168 0.000 1.461 90 Y CB 0.755 39.401 38.460 0.309 0.000 1.323 90 Y HN 0.042 nan 8.280 nan 0.000 0.590 91 T N 4.523 119.218 114.554 0.234 0.000 2.867 91 T HA 0.391 4.740 4.350 -0.001 0.000 0.282 91 T C -0.982 173.818 174.700 0.168 0.000 1.000 91 T CA -0.754 61.443 62.100 0.162 0.000 1.042 91 T CB 0.327 69.256 68.868 0.103 0.000 0.973 91 T HN 0.388 nan 8.240 nan 0.000 0.465 92 L N 5.769 127.059 121.223 0.112 0.000 2.282 92 L HA 0.566 4.905 4.340 -0.001 0.000 0.288 92 L C -0.862 176.039 176.870 0.051 0.000 1.033 92 L CA -0.650 54.238 54.840 0.080 0.000 0.807 92 L CB 0.989 43.075 42.059 0.045 0.000 1.209 92 L HN 0.671 nan 8.230 nan 0.000 0.423 93 I N 6.087 126.685 120.570 0.045 0.000 2.359 93 I HA 0.165 4.335 4.170 -0.001 0.000 0.284 93 I C -0.312 175.799 176.117 -0.011 0.000 1.018 93 I CA -0.685 60.634 61.300 0.032 0.000 1.173 93 I CB 1.798 39.829 38.000 0.052 0.000 1.326 93 I HN 0.411 nan 8.210 nan 0.000 0.462 94 L N 6.632 127.840 121.223 -0.026 0.000 2.326 94 L HA 0.746 5.085 4.340 -0.001 0.000 0.278 94 L C 0.183 176.965 176.870 -0.147 0.000 1.092 94 L CA 0.350 55.135 54.840 -0.091 0.000 0.810 94 L CB 1.265 43.276 42.059 -0.079 0.000 1.153 94 L HN 0.609 nan 8.230 nan 0.000 0.439 95 G N 3.622 112.217 108.800 -0.342 0.000 2.741 95 G HA2 0.400 4.359 3.960 -0.001 0.000 0.293 95 G HA3 0.400 4.359 3.960 -0.001 0.000 0.293 95 G C -1.508 172.885 174.900 -0.845 0.000 1.457 95 G CA -0.733 43.886 45.100 -0.802 0.000 1.098 95 G HN 0.697 nan 8.290 nan 0.000 0.536 96 N N 1.113 119.376 118.700 -0.728 0.000 2.424 96 N HA 0.478 5.217 4.740 -0.001 0.000 0.271 96 N C 0.809 176.123 175.510 -0.327 0.000 0.985 96 N CA -0.447 52.267 53.050 -0.560 0.000 0.921 96 N CB 2.293 40.479 38.487 -0.501 0.000 1.149 96 N HN 0.532 nan 8.380 nan 0.000 0.492 97 A N 2.087 124.729 122.820 -0.297 0.000 2.238 97 A HA 0.072 4.391 4.320 -0.001 0.000 0.210 97 A C 0.024 177.704 177.584 0.161 0.000 1.179 97 A CA -0.313 51.739 52.037 0.025 0.000 0.827 97 A CB -0.637 18.359 19.000 -0.006 0.000 0.856 97 A HN 1.012 nan 8.150 nan 0.000 0.488 98 W N -0.565 120.693 121.300 -0.069 0.000 5.538 98 W HA -0.275 4.384 4.660 -0.002 0.000 0.377 98 W C 0.554 177.059 176.519 -0.024 0.000 1.406 98 W CA 0.812 58.134 57.345 -0.038 0.000 0.940 98 W CB -2.451 27.007 29.460 -0.003 0.000 2.536 98 W HN 0.688 nan 8.180 nan 0.000 1.504 99 N N -0.612 118.127 118.700 0.064 0.000 2.725 99 N HA -0.301 4.438 4.740 -0.001 0.000 0.249 99 N C -0.357 175.207 175.510 0.091 0.000 1.103 99 N CA 0.929 54.008 53.050 0.048 0.000 0.707 99 N CB -0.746 37.792 38.487 0.084 0.000 1.043 99 N HN 0.542 nan 8.380 nan 0.000 0.553 100 N N 0.391 119.159 118.700 0.113 0.000 2.511 100 N HA 0.239 4.978 4.740 -0.001 0.000 0.249 100 N C 0.857 176.417 175.510 0.083 0.000 0.971 100 N CA -0.757 52.358 53.050 0.109 0.000 0.938 100 N CB 0.727 39.301 38.487 0.145 0.000 1.131 100 N HN 0.065 nan 8.380 nan 0.000 0.505 101 L N 3.370 124.632 121.223 0.065 0.000 2.010 101 L HA -0.242 4.097 4.340 -0.001 0.000 0.219 101 L C 1.841 178.754 176.870 0.070 0.000 1.077 101 L CA 1.952 56.829 54.840 0.062 0.000 0.773 101 L CB -0.536 41.558 42.059 0.059 0.000 0.892 101 L HN 0.692 nan 8.230 nan 0.000 0.436 102 E N -0.588 119.652 120.200 0.066 0.000 2.058 102 E HA -0.295 4.054 4.350 -0.001 0.000 0.194 102 E C 2.264 178.907 176.600 0.072 0.000 0.997 102 E CA 1.463 57.899 56.400 0.060 0.000 0.801 102 E CB -0.294 29.434 29.700 0.046 0.000 0.746 102 E HN 0.404 nan 8.360 nan 0.000 0.450 103 K N 1.077 121.535 120.400 0.098 0.000 2.152 103 K HA -0.167 4.152 4.320 -0.001 0.000 0.206 103 K C 2.319 179.039 176.600 0.199 0.000 1.048 103 K CA 1.474 57.854 56.287 0.155 0.000 0.933 103 K CB 0.051 32.681 32.500 0.216 0.000 0.721 103 K HN 0.213 nan 8.250 nan 0.000 0.447 104 Q N -0.111 119.770 119.800 0.134 0.000 2.062 104 Q HA -0.189 4.150 4.340 -0.001 0.000 0.196 104 Q C 2.125 178.181 176.000 0.092 0.000 0.967 104 Q CA 1.419 57.288 55.803 0.110 0.000 0.832 104 Q CB -0.564 28.202 28.738 0.046 0.000 0.899 104 Q HN 0.330 nan 8.270 nan 0.000 0.442 105 R N 1.518 122.067 120.500 0.082 0.000 2.139 105 R HA -0.136 4.203 4.340 -0.001 0.000 0.243 105 R C 2.142 178.478 176.300 0.060 0.000 1.145 105 R CA 1.526 57.674 56.100 0.081 0.000 0.976 105 R CB -0.491 29.863 30.300 0.089 0.000 0.866 105 R HN 0.273 nan 8.270 nan 0.000 0.449 106 A N 0.548 123.397 122.820 0.048 0.000 1.832 106 A HA -0.126 4.193 4.320 -0.001 0.000 0.214 106 A C 1.969 179.542 177.584 -0.019 0.000 1.200 106 A CA 1.219 53.250 52.037 -0.010 0.000 0.610 106 A CB -1.076 17.879 19.000 -0.075 0.000 0.842 106 A HN 0.475 nan 8.150 nan 0.000 0.444 107 Y N -0.733 119.554 120.300 -0.022 0.000 2.256 107 Y HA -0.184 4.365 4.550 -0.001 0.000 0.288 107 Y C 2.251 178.102 175.900 -0.083 0.000 1.155 107 Y CA 1.345 59.421 58.100 -0.041 0.000 1.203 107 Y CB -0.355 38.078 38.460 -0.046 0.000 0.980 107 Y HN 0.260 nan 8.280 nan 0.000 0.530 108 L N -0.383 120.864 121.223 0.040 0.000 1.989 108 L HA -0.245 4.094 4.340 -0.001 0.000 0.211 108 L C 2.745 179.495 176.870 -0.200 0.000 1.071 108 L CA 2.283 57.014 54.840 -0.182 0.000 0.749 108 L CB -1.493 40.389 42.059 -0.295 0.000 0.890 108 L HN 0.339 nan 8.230 nan 0.000 0.431 109 S N -1.039 114.623 115.700 -0.063 0.000 2.356 109 S HA -0.251 4.218 4.470 -0.001 0.000 0.223 109 S C 2.065 176.690 174.600 0.042 0.000 1.032 109 S CA 1.626 59.854 58.200 0.046 0.000 1.005 109 S CB -0.356 62.903 63.200 0.099 0.000 0.867 109 S HN 0.422 nan 8.310 nan 0.000 0.449 110 M N 0.265 119.874 119.600 0.015 0.000 2.082 110 M HA -0.170 4.309 4.480 -0.001 0.000 0.258 110 M C 2.587 178.910 176.300 0.038 0.000 1.069 110 M CA 1.951 57.258 55.300 0.013 0.000 1.102 110 M CB -0.832 31.753 32.600 -0.024 0.000 1.336 110 M HN 0.414 nan 8.290 nan 0.000 0.404 111 M N 0.081 119.704 119.600 0.039 0.000 2.065 111 M HA -0.185 4.294 4.480 -0.001 0.000 0.259 111 M C 2.515 178.842 176.300 0.044 0.000 1.069 111 M CA 2.092 57.413 55.300 0.035 0.000 1.110 111 M CB -0.522 32.082 32.600 0.006 0.000 1.328 111 M HN 0.398 nan 8.290 nan 0.000 0.405 112 A N -0.296 122.555 122.820 0.053 0.000 1.883 112 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 112 A C 1.951 179.617 177.584 0.136 0.000 1.186 112 A CA 1.829 53.954 52.037 0.146 0.000 0.624 112 A CB -0.836 18.353 19.000 0.315 0.000 0.822 112 A HN 0.591 nan 8.150 nan 0.000 0.444 113 Q N -0.575 119.291 119.800 0.111 0.000 2.096 113 Q HA -0.143 4.197 4.340 -0.001 0.000 0.204 113 Q C 1.729 177.769 176.000 0.067 0.000 0.982 113 Q CA 1.415 57.269 55.803 0.084 0.000 0.850 113 Q CB -0.135 28.641 28.738 0.064 0.000 0.901 113 Q HN 0.416 nan 8.270 nan 0.000 0.422 114 K N 0.230 120.667 120.400 0.061 0.000 2.504 114 K HA -0.013 4.306 4.320 -0.001 0.000 0.195 114 K C 0.005 176.643 176.600 0.063 0.000 1.036 114 K CA 0.267 56.586 56.287 0.054 0.000 0.984 114 K CB 0.318 32.849 32.500 0.051 0.000 0.788 114 K HN 0.100 nan 8.250 nan 0.000 0.488 115 R N -0.114 120.433 120.500 0.077 0.000 3.423 115 R HA -0.112 4.227 4.340 -0.001 0.000 0.271 115 R C -0.167 176.186 176.300 0.089 0.000 1.093 115 R CA 0.570 56.723 56.100 0.088 0.000 0.730 115 R CB -3.061 27.286 30.300 0.079 0.000 1.190 115 R HN 0.177 nan 8.270 nan 0.000 0.437 116 V N -1.550 118.411 119.914 0.078 0.000 2.694 116 V HA 0.012 4.131 4.120 -0.001 0.000 0.306 116 V C 1.704 177.848 176.094 0.084 0.000 1.054 116 V CA 0.066 62.416 62.300 0.083 0.000 1.161 116 V CB 0.880 32.736 31.823 0.054 0.000 0.916 116 V HN 0.079 nan 8.190 nan 0.000 0.490 117 D N 3.268 123.741 120.400 0.122 0.000 2.149 117 D HA 0.108 4.747 4.640 -0.001 0.000 0.198 117 D C 0.868 177.175 176.300 0.013 0.000 0.990 117 D CA 2.077 56.143 54.000 0.111 0.000 0.839 117 D CB 0.023 40.958 40.800 0.225 0.000 0.948 117 D HN 0.985 nan 8.370 nan 0.000 0.460 118 G N -1.161 107.620 108.800 -0.032 0.000 2.682 118 G HA2 0.566 4.525 3.960 -0.001 0.000 0.290 118 G HA3 0.566 4.525 3.960 -0.001 0.000 0.290 118 G C -1.822 173.034 174.900 -0.073 0.000 1.425 118 G CA -0.597 44.449 45.100 -0.090 0.000 0.807 118 G HN 0.065 nan 8.290 nan 0.000 0.482 119 L N 1.097 122.267 121.223 -0.088 0.000 2.406 119 L HA 0.407 4.746 4.340 -0.001 0.000 0.270 119 L C -1.087 175.725 176.870 -0.097 0.000 0.982 119 L CA -0.791 54.001 54.840 -0.081 0.000 0.843 119 L CB 1.618 43.629 42.059 -0.079 0.000 1.225 119 L HN 0.283 nan 8.230 nan 0.000 0.412 120 L N 5.158 126.328 121.223 -0.087 0.000 2.313 120 L HA 0.354 4.694 4.340 -0.001 0.000 0.282 120 L C -0.084 176.715 176.870 -0.119 0.000 1.092 120 L CA 0.094 54.875 54.840 -0.098 0.000 0.831 120 L CB 1.498 43.518 42.059 -0.065 0.000 1.159 120 L HN 0.184 nan 8.230 nan 0.000 0.442 121 V N 5.957 125.787 119.914 -0.139 0.000 2.409 121 V HA 0.488 4.607 4.120 -0.001 0.000 0.291 121 V C 0.099 176.127 176.094 -0.110 0.000 1.020 121 V CA -0.438 61.787 62.300 -0.124 0.000 0.848 121 V CB 1.634 33.397 31.823 -0.099 0.000 0.990 121 V HN 0.759 nan 8.190 nan 0.000 0.430 122 M N 4.689 124.226 119.600 -0.106 0.000 2.353 122 M HA 0.279 4.759 4.480 -0.001 0.000 0.218 122 M C -0.144 176.071 176.300 -0.143 0.000 1.044 122 M CA -0.213 55.036 55.300 -0.084 0.000 0.615 122 M CB 0.691 33.198 32.600 -0.154 0.000 1.531 122 M HN 0.748 nan 8.290 nan 0.000 0.378 123 C N -0.035 119.196 119.300 -0.114 0.000 2.697 123 C HA 0.243 4.702 4.460 -0.001 0.000 0.267 123 C C 1.759 176.542 174.990 -0.346 0.000 1.278 123 C CA 0.429 59.210 59.018 -0.394 0.000 1.708 123 C CB -0.890 26.464 27.740 -0.643 0.000 1.860 123 C HN 1.061 nan 8.230 nan 0.000 0.589 124 S N 0.352 116.029 115.700 -0.038 0.000 4.159 124 S HA -0.276 4.193 4.470 -0.001 0.000 0.526 124 S C 0.142 174.808 174.600 0.109 0.000 1.864 124 S CA 1.771 60.037 58.200 0.110 0.000 4.249 124 S CB -0.815 62.441 63.200 0.092 0.000 0.222 124 S HN 0.715 nan 8.310 nan 0.000 0.454 125 E N 0.557 120.746 120.200 -0.017 0.000 2.349 125 E HA 0.566 4.916 4.350 -0.001 0.000 0.265 125 E C -1.032 175.514 176.600 -0.090 0.000 1.064 125 E CA 0.084 56.517 56.400 0.054 0.000 0.886 125 E CB 0.445 30.168 29.700 0.039 0.000 1.036 125 E HN 0.438 nan 8.360 nan 0.000 0.413 126 Y N 1.610 121.987 120.300 0.128 0.000 2.563 126 Y HA 0.297 4.846 4.550 -0.002 0.000 0.351 126 Y C -2.221 173.727 175.900 0.080 0.000 1.087 126 Y CA -1.877 56.311 58.100 0.147 0.000 1.272 126 Y CB 1.044 39.643 38.460 0.232 0.000 1.095 126 Y HN 0.458 nan 8.280 nan 0.000 0.620 127 P HA 0.112 nan 4.420 nan 0.000 0.276 127 P C 1.113 178.492 177.300 0.132 0.000 1.261 127 P CA -0.274 62.898 63.100 0.120 0.000 0.800 127 P CB 1.138 32.890 31.700 0.087 0.000 1.066 128 E N 1.037 121.293 120.200 0.094 0.000 2.070 128 E HA -0.180 4.169 4.350 -0.001 0.000 0.197 128 E C -0.781 175.885 176.600 0.110 0.000 1.004 128 E CA 2.237 58.693 56.400 0.093 0.000 0.805 128 E CB -1.802 27.936 29.700 0.063 0.000 0.744 128 E HN 0.374 nan 8.360 nan 0.000 0.451 129 P HA -0.165 nan 4.420 nan 0.000 0.216 129 P C 1.623 178.996 177.300 0.123 0.000 1.150 129 P CA 1.001 64.157 63.100 0.092 0.000 0.843 129 P CB -0.075 31.670 31.700 0.075 0.000 0.787 130 L N -1.419 119.893 121.223 0.147 0.000 2.162 130 L HA -0.039 4.300 4.340 -0.001 0.000 0.205 130 L C 1.858 178.893 176.870 0.275 0.000 1.086 130 L CA 1.051 56.003 54.840 0.187 0.000 0.778 130 L CB -0.780 41.372 42.059 0.156 0.000 0.928 130 L HN -0.050 nan 8.230 nan 0.000 0.446 131 L N 0.429 121.828 121.223 0.294 0.000 2.127 131 L HA -0.175 4.164 4.340 -0.001 0.000 0.211 131 L C 2.877 179.942 176.870 0.326 0.000 1.089 131 L CA 1.872 56.933 54.840 0.368 0.000 0.757 131 L CB -1.770 40.451 42.059 0.271 0.000 0.899 131 L HN 0.264 nan 8.230 nan 0.000 0.434 132 A N -0.737 122.204 122.820 0.202 0.000 1.841 132 A HA -0.220 4.099 4.320 -0.001 0.000 0.214 132 A C 2.338 179.999 177.584 0.128 0.000 1.195 132 A CA 1.671 53.781 52.037 0.121 0.000 0.611 132 A CB -0.405 18.646 19.000 0.086 0.000 0.835 132 A HN 0.313 nan 8.150 nan 0.000 0.443 133 M N -0.604 119.103 119.600 0.177 0.000 2.082 133 M HA -0.176 4.303 4.480 -0.001 0.000 0.258 133 M C 2.243 178.754 176.300 0.352 0.000 1.069 133 M CA 1.567 57.012 55.300 0.241 0.000 1.102 133 M CB -0.655 32.081 32.600 0.227 0.000 1.336 133 M HN 0.405 nan 8.290 nan 0.000 0.404 134 L N -0.209 121.216 121.223 0.337 0.000 2.089 134 L HA -0.235 4.104 4.340 -0.001 0.000 0.213 134 L C 2.210 179.331 176.870 0.418 0.000 1.079 134 L CA 1.336 56.425 54.840 0.415 0.000 0.758 134 L CB -0.577 41.778 42.059 0.494 0.000 0.891 134 L HN 0.405 nan 8.230 nan 0.000 0.433 135 E N 0.217 120.481 120.200 0.107 0.000 2.359 135 E HA -0.062 4.287 4.350 -0.001 0.000 0.187 135 E C 0.507 176.948 176.600 -0.265 0.000 1.081 135 E CA 0.043 56.119 56.400 -0.541 0.000 0.929 135 E CB 0.293 29.229 29.700 -1.273 0.000 1.086 135 E HN 0.523 nan 8.360 nan 0.000 0.462 136 E N -0.453 119.708 120.200 -0.064 0.000 2.583 136 E HA 0.035 4.384 4.350 -0.001 0.000 0.213 136 E C -0.410 175.967 176.600 -0.372 0.000 0.989 136 E CA -0.059 56.196 56.400 -0.241 0.000 0.991 136 E CB 0.546 30.045 29.700 -0.335 0.000 1.040 136 E HN 0.310 nan 8.360 nan 0.000 0.481 137 Y N -0.227 120.143 120.300 0.116 0.000 2.738 137 Y HA 0.210 4.758 4.550 -0.002 0.000 0.249 137 Y C 1.442 177.288 175.900 -0.090 0.000 1.157 137 Y CA -0.429 57.690 58.100 0.032 0.000 1.189 137 Y CB 0.382 38.826 38.460 -0.026 0.000 1.262 137 Y HN -0.054 nan 8.280 nan 0.000 0.554 138 R N -0.523 120.059 120.500 0.137 0.000 2.200 138 R HA -0.223 4.116 4.340 -0.001 0.000 0.234 138 R C 1.472 177.836 176.300 0.106 0.000 1.127 138 R CA 2.080 58.268 56.100 0.146 0.000 0.989 138 R CB -0.914 29.421 30.300 0.059 0.000 0.869 138 R HN 0.643 nan 8.270 nan 0.000 0.459 139 H N 1.036 120.146 119.070 0.066 0.000 2.387 139 H HA -0.042 4.514 4.556 -0.001 0.000 0.299 139 H C 0.927 176.304 175.328 0.083 0.000 1.090 139 H CA 0.581 56.663 56.048 0.056 0.000 1.332 139 H CB -0.271 29.508 29.762 0.029 0.000 1.386 139 H HN 0.269 nan 8.280 nan 0.000 0.516 140 I N 2.754 123.008 120.570 -0.527 0.000 2.416 140 I HA 0.233 4.403 4.170 -0.001 0.000 0.288 140 I C -2.476 173.585 176.117 -0.093 0.000 1.051 140 I CA -3.474 57.678 61.300 -0.246 0.000 1.375 140 I CB 0.691 38.535 38.000 -0.259 0.000 1.407 140 I HN -0.004 nan 8.210 nan 0.000 0.516 141 P HA 0.103 nan 4.420 nan 0.000 0.264 141 P C -0.852 176.408 177.300 -0.067 0.000 1.183 141 P CA 0.065 63.137 63.100 -0.048 0.000 0.763 141 P CB 0.544 32.205 31.700 -0.065 0.000 0.807 142 M N 2.373 121.933 119.600 -0.066 0.000 2.562 142 M HA 0.512 4.991 4.480 -0.001 0.000 0.281 142 M C -2.188 174.031 176.300 -0.134 0.000 1.195 142 M CA -1.118 54.126 55.300 -0.093 0.000 0.888 142 M CB 2.348 34.910 32.600 -0.062 0.000 1.731 142 M HN 0.138 nan 8.290 nan 0.000 0.493 143 V N 2.950 122.763 119.914 -0.168 0.000 2.656 143 V HA 0.815 4.934 4.120 -0.001 0.000 0.307 143 V C -1.626 174.291 176.094 -0.294 0.000 1.051 143 V CA -0.414 61.752 62.300 -0.224 0.000 0.893 143 V CB 2.014 33.726 31.823 -0.184 0.000 0.999 143 V HN 0.979 nan 8.190 nan 0.000 0.426 144 V N 8.233 127.861 119.914 -0.477 0.000 2.350 144 V HA 0.443 4.563 4.120 -0.001 0.000 0.276 144 V C 0.646 176.431 176.094 -0.515 0.000 1.028 144 V CA -0.202 61.712 62.300 -0.643 0.000 0.860 144 V CB 1.326 32.329 31.823 -1.366 0.000 0.990 144 V HN 1.050 nan 8.190 nan 0.000 0.453 145 M N 3.063 122.478 119.600 -0.309 0.000 2.551 145 M HA 0.448 4.927 4.480 -0.001 0.000 0.252 145 M C 0.073 176.303 176.300 -0.118 0.000 1.219 145 M CA 0.252 55.440 55.300 -0.188 0.000 0.978 145 M CB -0.297 32.230 32.600 -0.123 0.000 1.533 145 M HN 0.710 nan 8.290 nan 0.000 0.474 146 D N -1.077 119.226 120.400 -0.161 0.000 2.692 146 D HA 0.126 4.765 4.640 -0.001 0.000 0.290 146 D C -0.881 175.525 176.300 0.178 0.000 1.455 146 D CA -0.281 53.741 54.000 0.037 0.000 0.796 146 D CB -0.088 40.805 40.800 0.154 0.000 1.131 146 D HN 0.222 nan 8.370 nan 0.000 0.467 147 W N 0.056 121.320 121.300 -0.060 0.000 2.497 147 W HA 0.697 5.356 4.660 -0.001 0.000 0.359 147 W C 1.452 177.944 176.519 -0.044 0.000 1.131 147 W CA -0.784 56.504 57.345 -0.095 0.000 1.280 147 W CB 1.433 30.773 29.460 -0.200 0.000 1.319 147 W HN -0.037 nan 8.180 nan 0.000 0.626 148 G N -0.216 108.703 108.800 0.197 0.000 2.576 148 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.210 148 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.210 148 G C 0.221 175.159 174.900 0.063 0.000 1.143 148 G CA 0.254 45.420 45.100 0.109 0.000 0.819 148 G HN 0.388 nan 8.290 nan 0.000 0.534 149 E N -0.366 119.854 120.200 0.033 0.000 2.393 149 E HA 0.620 4.969 4.350 -0.001 0.000 0.265 149 E C -1.153 175.461 176.600 0.024 0.000 0.941 149 E CA -1.063 55.334 56.400 -0.005 0.000 0.801 149 E CB 1.589 31.252 29.700 -0.063 0.000 1.313 149 E HN -0.006 nan 8.360 nan 0.000 0.435 150 A N 2.066 124.894 122.820 0.014 0.000 2.807 150 A HA 0.172 4.491 4.320 -0.001 0.000 0.307 150 A C 0.681 178.212 177.584 -0.089 0.000 1.532 150 A CA -0.418 51.659 52.037 0.068 0.000 1.215 150 A CB -0.227 18.802 19.000 0.050 0.000 1.127 150 A HN 0.548 nan 8.150 nan 0.000 0.543 151 K N 1.369 121.523 120.400 -0.410 0.000 2.044 151 K HA -0.084 4.235 4.320 -0.001 0.000 0.210 151 K C 0.982 177.378 176.600 -0.339 0.000 1.049 151 K CA 2.038 57.890 56.287 -0.723 0.000 0.927 151 K CB -0.166 31.219 32.500 -1.859 0.000 0.713 151 K HN 0.786 nan 8.250 nan 0.000 0.443 152 A N 0.115 122.856 122.820 -0.132 0.000 2.435 152 A HA 0.336 4.655 4.320 -0.001 0.000 0.296 152 A C -0.347 177.203 177.584 -0.057 0.000 1.147 152 A CA -0.345 51.652 52.037 -0.066 0.000 0.775 152 A CB 0.975 19.817 19.000 -0.263 0.000 1.340 152 A HN 0.262 nan 8.150 nan 0.000 0.427 153 D N -0.780 119.650 120.400 0.050 0.000 2.360 153 D HA 0.008 4.648 4.640 -0.001 0.000 0.210 153 D C 0.438 176.816 176.300 0.130 0.000 1.047 153 D CA 0.556 54.608 54.000 0.087 0.000 0.854 153 D CB -0.126 40.761 40.800 0.143 0.000 0.936 153 D HN 0.485 nan 8.370 nan 0.000 0.514 154 F N 1.113 121.108 119.950 0.075 0.000 2.668 154 F HA 0.486 5.012 4.527 -0.001 0.000 0.297 154 F C -0.226 175.600 175.800 0.042 0.000 1.124 154 F CA -0.670 57.364 58.000 0.057 0.000 1.353 154 F CB -0.054 38.986 39.000 0.067 0.000 0.992 154 F HN -0.337 nan 8.300 nan 0.000 0.524 155 T N -1.400 113.007 114.554 -0.245 0.000 2.843 155 T HA 0.318 4.667 4.350 -0.001 0.000 0.302 155 T C -1.325 173.275 174.700 -0.167 0.000 1.232 155 T CA -0.831 61.128 62.100 -0.235 0.000 1.009 155 T CB 2.260 70.875 68.868 -0.422 0.000 1.254 155 T HN -0.143 nan 8.240 nan 0.000 0.504 156 D N 0.487 120.786 120.400 -0.168 0.000 2.340 156 D HA 0.734 5.373 4.640 -0.001 0.000 0.251 156 D C -0.529 175.662 176.300 -0.183 0.000 1.080 156 D CA -0.241 53.678 54.000 -0.136 0.000 0.971 156 D CB 1.532 42.262 40.800 -0.118 0.000 1.137 156 D HN 0.809 nan 8.370 nan 0.000 0.475 157 A N 0.417 123.160 122.820 -0.128 0.000 2.488 157 A HA 0.538 4.857 4.320 -0.001 0.000 0.298 157 A C -1.324 176.206 177.584 -0.089 0.000 1.044 157 A CA -0.715 51.241 52.037 -0.135 0.000 0.693 157 A CB 1.625 20.593 19.000 -0.054 0.000 1.272 157 A HN 0.310 nan 8.150 nan 0.000 0.402 158 V N 3.665 123.519 119.914 -0.101 0.000 2.459 158 V HA 0.816 4.935 4.120 -0.001 0.000 0.295 158 V C -0.906 175.164 176.094 -0.040 0.000 1.029 158 V CA -0.560 61.701 62.300 -0.064 0.000 0.874 158 V CB 1.188 32.972 31.823 -0.066 0.000 0.985 158 V HN 1.260 nan 8.190 nan 0.000 0.438 159 I N 3.870 124.423 120.570 -0.029 0.000 2.466 159 I HA 0.657 4.826 4.170 -0.001 0.000 0.289 159 I C 0.264 176.355 176.117 -0.043 0.000 1.026 159 I CA -0.277 61.017 61.300 -0.010 0.000 1.078 159 I CB 2.054 40.059 38.000 0.009 0.000 1.249 159 I HN 0.607 nan 8.210 nan 0.000 0.429 160 D N 3.355 123.756 120.400 0.002 0.000 2.349 160 D HA -0.026 4.614 4.640 -0.001 0.000 0.215 160 D C 0.194 176.512 176.300 0.029 0.000 1.016 160 D CA 0.284 54.291 54.000 0.011 0.000 0.870 160 D CB -0.348 40.500 40.800 0.080 0.000 0.917 160 D HN 0.685 nan 8.370 nan 0.000 0.524 161 N N -0.230 118.495 118.700 0.042 0.000 2.754 161 N HA -0.206 4.534 4.740 -0.001 0.000 0.248 161 N C 0.638 176.289 175.510 0.236 0.000 1.093 161 N CA 0.726 53.845 53.050 0.116 0.000 0.699 161 N CB -1.198 37.330 38.487 0.068 0.000 1.016 161 N HN 0.479 nan 8.380 nan 0.000 0.552 162 A N -0.783 122.173 122.820 0.227 0.000 2.259 162 A HA -0.052 4.267 4.320 -0.001 0.000 0.212 162 A C 1.663 179.437 177.584 0.317 0.000 1.178 162 A CA 0.882 53.078 52.037 0.264 0.000 0.734 162 A CB -0.407 18.666 19.000 0.121 0.000 0.774 162 A HN 0.475 nan 8.150 nan 0.000 0.481 163 F N 0.864 120.912 119.950 0.163 0.000 2.274 163 F HA 0.034 4.561 4.527 -0.001 0.000 0.288 163 F C 2.182 178.098 175.800 0.193 0.000 1.069 163 F CA 1.274 59.373 58.000 0.164 0.000 1.343 163 F CB -0.305 38.757 39.000 0.104 0.000 1.089 163 F HN 0.420 nan 8.300 nan 0.000 0.517 164 E N -0.048 120.476 120.200 0.540 0.000 2.204 164 E HA -0.089 4.260 4.350 -0.001 0.000 0.195 164 E C 2.232 179.001 176.600 0.282 0.000 0.990 164 E CA 1.354 57.982 56.400 0.381 0.000 0.821 164 E CB -0.855 29.029 29.700 0.307 0.000 0.750 164 E HN 0.473 nan 8.360 nan 0.000 0.477 165 G N 0.936 109.915 108.800 0.299 0.000 2.404 165 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.214 165 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.214 165 G C 1.635 176.691 174.900 0.260 0.000 1.189 165 G CA 0.557 45.822 45.100 0.275 0.000 0.789 165 G HN 0.409 nan 8.290 nan 0.000 0.533 166 G N -0.163 108.829 108.800 0.320 0.000 2.469 166 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.219 166 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.219 166 G C 1.673 176.612 174.900 0.065 0.000 1.150 166 G CA 1.212 46.439 45.100 0.211 0.000 0.763 166 G HN 0.453 nan 8.290 nan 0.000 0.561 167 Y N 0.670 120.899 120.300 -0.117 0.000 2.242 167 Y HA 0.015 4.564 4.550 -0.001 0.000 0.291 167 Y C 2.927 178.785 175.900 -0.070 0.000 1.137 167 Y CA 1.638 59.660 58.100 -0.130 0.000 1.181 167 Y CB -0.053 38.334 38.460 -0.122 0.000 0.989 167 Y HN 0.151 nan 8.280 nan 0.000 0.527 168 M N -0.617 119.054 119.600 0.118 0.000 2.086 168 M HA -0.209 4.270 4.480 -0.001 0.000 0.261 168 M C 2.523 178.768 176.300 -0.092 0.000 1.067 168 M CA 1.559 56.873 55.300 0.023 0.000 1.116 168 M CB -0.577 32.035 32.600 0.022 0.000 1.348 168 M HN 0.409 nan 8.290 nan 0.000 0.407 169 A N 0.881 123.596 122.820 -0.175 0.000 1.869 169 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 169 A C 2.321 179.790 177.584 -0.191 0.000 1.203 169 A CA 2.328 54.162 52.037 -0.338 0.000 0.638 169 A CB -1.786 16.674 19.000 -0.900 0.000 0.831 169 A HN 0.547 nan 8.150 nan 0.000 0.450 170 G N -0.802 107.921 108.800 -0.130 0.000 2.545 170 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.217 170 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.217 170 G C 1.643 176.435 174.900 -0.180 0.000 1.218 170 G CA 1.177 46.195 45.100 -0.136 0.000 0.787 170 G HN 0.396 nan 8.290 nan 0.000 0.571 171 R N -0.326 120.000 120.500 -0.291 0.000 2.191 171 R HA -0.215 4.124 4.340 -0.001 0.000 0.248 171 R C 2.161 178.417 176.300 -0.074 0.000 1.127 171 R CA 1.838 57.796 56.100 -0.238 0.000 0.943 171 R CB -1.582 28.578 30.300 -0.233 0.000 0.891 171 R HN 0.539 nan 8.270 nan 0.000 0.439 172 Y N 1.298 121.521 120.300 -0.129 0.000 2.040 172 Y HA -0.253 4.297 4.550 -0.001 0.000 0.275 172 Y C 2.432 178.314 175.900 -0.029 0.000 1.171 172 Y CA 1.985 60.041 58.100 -0.072 0.000 1.123 172 Y CB -0.678 37.733 38.460 -0.082 0.000 0.963 172 Y HN 0.010 nan 8.280 nan 0.000 0.493 173 L N -0.526 120.705 121.223 0.013 0.000 2.013 173 L HA -0.312 4.027 4.340 -0.001 0.000 0.212 173 L C 2.565 179.441 176.870 0.010 0.000 1.073 173 L CA 1.608 56.440 54.840 -0.012 0.000 0.753 173 L CB -0.728 41.343 42.059 0.020 0.000 0.890 173 L HN 0.312 nan 8.230 nan 0.000 0.432 174 I N 0.027 120.563 120.570 -0.057 0.000 2.163 174 I HA -0.300 3.869 4.170 -0.001 0.000 0.243 174 I C 2.022 178.089 176.117 -0.083 0.000 1.085 174 I CA 1.702 62.951 61.300 -0.085 0.000 1.347 174 I CB -0.391 37.522 38.000 -0.146 0.000 1.044 174 I HN 0.392 nan 8.210 nan 0.000 0.408 175 E N 0.019 120.154 120.200 -0.108 0.000 2.511 175 E HA -0.051 4.298 4.350 -0.001 0.000 0.196 175 E C 1.719 178.238 176.600 -0.134 0.000 1.066 175 E CA 0.002 56.339 56.400 -0.105 0.000 0.871 175 E CB 0.193 29.831 29.700 -0.102 0.000 0.863 175 E HN 0.333 nan 8.360 nan 0.000 0.520 176 R N -0.632 119.787 120.500 -0.135 0.000 2.308 176 R HA 0.106 4.445 4.340 -0.001 0.000 0.202 176 R C 1.040 177.278 176.300 -0.105 0.000 0.898 176 R CA 0.741 56.764 56.100 -0.128 0.000 1.046 176 R CB 1.327 31.508 30.300 -0.198 0.000 1.026 176 R HN 0.294 nan 8.270 nan 0.000 0.512 177 G N 0.396 109.139 108.800 -0.095 0.000 2.273 177 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.162 177 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.162 177 G C -0.106 174.717 174.900 -0.128 0.000 1.006 177 G CA -0.587 44.458 45.100 -0.092 0.000 0.704 177 G HN 0.269 nan 8.290 nan 0.000 0.487 178 H N 0.471 119.558 119.070 0.028 0.000 2.582 178 H HA 0.551 5.107 4.556 -0.001 0.000 0.345 178 H C 1.096 176.359 175.328 -0.107 0.000 1.104 178 H CA 0.239 56.293 56.048 0.009 0.000 1.390 178 H CB 1.113 30.872 29.762 -0.006 0.000 1.461 178 H HN 0.282 nan 8.280 nan 0.000 0.551 179 R N 1.193 121.702 120.500 0.014 0.000 2.580 179 R HA 0.076 4.415 4.340 -0.001 0.000 0.285 179 R C -0.319 176.017 176.300 0.059 0.000 0.947 179 R CA -0.007 56.016 56.100 -0.129 0.000 1.102 179 R CB 1.033 31.020 30.300 -0.521 0.000 1.696 179 R HN 0.560 nan 8.270 nan 0.000 0.506 180 E N 1.915 122.215 120.200 0.166 0.000 2.256 180 E HA 0.406 4.755 4.350 -0.001 0.000 0.243 180 E C -0.906 175.745 176.600 0.085 0.000 0.925 180 E CA -0.115 56.438 56.400 0.255 0.000 0.748 180 E CB 1.171 31.057 29.700 0.311 0.000 1.206 180 E HN 0.086 nan 8.360 nan 0.000 0.428 181 I N 1.296 121.943 120.570 0.128 0.000 2.603 181 I HA 0.602 4.771 4.170 -0.001 0.000 0.300 181 I C 0.596 176.741 176.117 0.048 0.000 1.017 181 I CA -1.005 60.329 61.300 0.057 0.000 1.098 181 I CB 2.125 40.252 38.000 0.211 0.000 1.279 181 I HN 0.384 nan 8.210 nan 0.000 0.437 182 G N 2.814 111.549 108.800 -0.108 0.000 2.537 182 G HA2 0.686 4.646 3.960 -0.001 0.000 0.308 182 G HA3 0.686 4.646 3.960 -0.001 0.000 0.308 182 G C -1.614 173.226 174.900 -0.101 0.000 1.237 182 G CA -0.658 44.367 45.100 -0.125 0.000 0.968 182 G HN 0.505 nan 8.290 nan 0.000 0.481 183 V N 0.144 119.988 119.914 -0.117 0.000 2.851 183 V HA 0.721 4.840 4.120 -0.001 0.000 0.307 183 V C -1.564 174.377 176.094 -0.255 0.000 1.129 183 V CA -0.887 61.252 62.300 -0.268 0.000 0.932 183 V CB 1.690 33.294 31.823 -0.365 0.000 1.024 183 V HN 0.626 nan 8.190 nan 0.000 0.426 184 I N 9.204 129.554 120.570 -0.366 0.000 2.437 184 I HA 0.532 4.701 4.170 -0.001 0.000 0.279 184 I C -2.390 173.462 176.117 -0.441 0.000 1.028 184 I CA -1.616 59.494 61.300 -0.317 0.000 1.142 184 I CB 2.246 40.081 38.000 -0.274 0.000 1.266 184 I HN 0.553 nan 8.210 nan 0.000 0.461 185 P HA 0.360 nan 4.420 nan 0.000 0.283 185 P C -0.008 177.013 177.300 -0.465 0.000 1.278 185 P CA -0.333 62.514 63.100 -0.421 0.000 0.834 185 P CB 1.312 32.855 31.700 -0.262 0.000 1.150 186 G N 0.011 108.458 108.800 -0.589 0.000 2.543 186 G HA2 0.441 4.401 3.960 -0.001 0.000 0.290 186 G HA3 0.441 4.401 3.960 -0.001 0.000 0.290 186 G C -2.565 172.107 174.900 -0.380 0.000 1.310 186 G CA -1.777 42.804 45.100 -0.865 0.000 1.025 186 G HN 0.311 nan 8.290 nan 0.000 0.502 187 P HA 0.030 nan 4.420 nan 0.000 0.262 187 P C 0.892 178.190 177.300 -0.003 0.000 1.182 187 P CA 0.232 63.306 63.100 -0.045 0.000 0.761 187 P CB 0.493 32.235 31.700 0.070 0.000 0.795 188 L N 2.447 123.668 121.223 -0.002 0.000 2.465 188 L HA -0.109 4.231 4.340 -0.001 0.000 0.224 188 L C 1.315 178.215 176.870 0.050 0.000 1.145 188 L CA 1.311 56.162 54.840 0.019 0.000 0.834 188 L CB -0.657 41.411 42.059 0.015 0.000 0.944 188 L HN 0.360 nan 8.230 nan 0.000 0.451 189 E N -0.048 120.190 120.200 0.064 0.000 2.463 189 E HA 0.085 4.434 4.350 -0.001 0.000 0.191 189 E C -0.003 176.671 176.600 0.124 0.000 1.083 189 E CA 0.127 56.577 56.400 0.084 0.000 0.872 189 E CB 0.210 29.959 29.700 0.082 0.000 0.966 189 E HN 0.282 nan 8.360 nan 0.000 0.491 190 R N -0.447 120.132 120.500 0.132 0.000 2.686 190 R HA 0.258 4.597 4.340 -0.001 0.000 0.283 190 R C 0.513 176.903 176.300 0.150 0.000 0.978 190 R CA -0.550 55.655 56.100 0.177 0.000 0.897 190 R CB 0.940 31.374 30.300 0.223 0.000 1.192 190 R HN -0.080 nan 8.270 nan 0.000 0.457 191 N N 0.416 119.216 118.700 0.167 0.000 2.013 191 N HA -0.205 4.534 4.740 -0.001 0.000 0.195 191 N C 1.375 176.944 175.510 0.099 0.000 1.051 191 N CA 2.689 55.820 53.050 0.136 0.000 0.851 191 N CB -0.056 38.529 38.487 0.164 0.000 1.044 191 N HN 0.697 nan 8.380 nan 0.000 0.422 192 T N -3.494 111.108 114.554 0.080 0.000 2.946 192 T HA -0.006 4.343 4.350 -0.001 0.000 0.271 192 T C 1.672 176.412 174.700 0.068 0.000 1.104 192 T CA 1.182 63.282 62.100 -0.001 0.000 1.114 192 T CB -0.948 67.855 68.868 -0.109 0.000 0.867 192 T HN 0.304 nan 8.240 nan 0.000 0.513 193 G N 1.282 110.155 108.800 0.121 0.000 2.583 193 G HA2 0.361 4.320 3.960 -0.001 0.000 0.215 193 G HA3 0.361 4.320 3.960 -0.001 0.000 0.215 193 G C 1.842 176.739 174.900 -0.006 0.000 1.481 193 G CA 0.490 45.596 45.100 0.011 0.000 0.948 193 G HN 0.557 nan 8.290 nan 0.000 0.511 194 A N 0.611 123.452 122.820 0.034 0.000 1.881 194 A HA -0.060 4.260 4.320 -0.001 0.000 0.219 194 A C 2.692 180.332 177.584 0.093 0.000 1.215 194 A CA 2.956 55.027 52.037 0.056 0.000 0.648 194 A CB -1.504 17.539 19.000 0.070 0.000 0.832 194 A HN 0.947 nan 8.150 nan 0.000 0.455 195 G N -1.453 107.417 108.800 0.116 0.000 2.432 195 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.219 195 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.219 195 G C 1.743 176.746 174.900 0.172 0.000 1.135 195 G CA 1.014 46.224 45.100 0.184 0.000 0.767 195 G HN 0.593 nan 8.290 nan 0.000 0.550 196 R N -0.862 119.695 120.500 0.095 0.000 2.062 196 R HA 0.045 4.384 4.340 -0.001 0.000 0.231 196 R C 2.455 178.869 176.300 0.189 0.000 1.136 196 R CA 1.014 57.180 56.100 0.111 0.000 0.948 196 R CB -0.574 29.690 30.300 -0.059 0.000 0.845 196 R HN 0.344 nan 8.270 nan 0.000 0.430 197 L N 1.092 122.397 121.223 0.137 0.000 1.997 197 L HA -0.230 4.109 4.340 -0.001 0.000 0.216 197 L C 2.216 179.215 176.870 0.215 0.000 1.074 197 L CA 2.248 57.199 54.840 0.185 0.000 0.763 197 L CB -0.919 41.192 42.059 0.087 0.000 0.890 197 L HN 0.196 nan 8.230 nan 0.000 0.434 198 A N -0.482 122.418 122.820 0.133 0.000 1.859 198 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 198 A C 2.410 179.892 177.584 -0.170 0.000 1.198 198 A CA 2.139 54.234 52.037 0.096 0.000 0.629 198 A CB -1.782 17.356 19.000 0.229 0.000 0.830 198 A HN 0.584 nan 8.150 nan 0.000 0.446 199 G N -1.295 107.179 108.800 -0.543 0.000 2.505 199 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.220 199 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.220 199 G C 1.475 176.215 174.900 -0.266 0.000 1.145 199 G CA 1.385 45.852 45.100 -1.055 0.000 0.761 199 G HN 0.524 nan 8.290 nan 0.000 0.571 200 F N 0.755 120.612 119.950 -0.155 0.000 2.075 200 F HA 0.008 4.534 4.527 -0.001 0.000 0.297 200 F C 2.658 178.425 175.800 -0.054 0.000 1.113 200 F CA 2.017 59.969 58.000 -0.080 0.000 1.218 200 F CB -0.224 38.841 39.000 0.109 0.000 0.984 200 F HN 0.136 nan 8.300 nan 0.000 0.472 201 M N 0.783 120.379 119.600 -0.007 0.000 2.202 201 M HA -0.185 4.295 4.480 -0.001 0.000 0.262 201 M C 2.170 178.391 176.300 -0.133 0.000 1.063 201 M CA 1.909 57.142 55.300 -0.113 0.000 1.097 201 M CB -0.452 32.188 32.600 0.067 0.000 1.382 201 M HN 0.243 nan 8.290 nan 0.000 0.413 202 K N -0.072 120.293 120.400 -0.059 0.000 2.002 202 K HA -0.102 4.217 4.320 -0.001 0.000 0.209 202 K C 1.867 178.484 176.600 0.028 0.000 1.048 202 K CA 1.823 58.144 56.287 0.057 0.000 0.930 202 K CB -0.562 32.056 32.500 0.197 0.000 0.714 202 K HN 0.214 nan 8.250 nan 0.000 0.438 203 A N 0.731 123.515 122.820 -0.060 0.000 1.958 203 A HA -0.214 4.105 4.320 -0.001 0.000 0.221 203 A C 2.150 179.541 177.584 -0.322 0.000 1.178 203 A CA 2.145 53.953 52.037 -0.383 0.000 0.642 203 A CB -0.621 17.876 19.000 -0.839 0.000 0.816 203 A HN 0.498 nan 8.150 nan 0.000 0.453 204 M N -0.221 119.155 119.600 -0.374 0.000 2.099 204 M HA -0.084 4.395 4.480 -0.001 0.000 0.262 204 M C 1.969 178.168 176.300 -0.169 0.000 1.067 204 M CA 1.716 56.819 55.300 -0.329 0.000 1.124 204 M CB -0.525 31.816 32.600 -0.431 0.000 1.353 204 M HN 0.505 nan 8.290 nan 0.000 0.410 205 E N -0.492 119.643 120.200 -0.109 0.000 2.110 205 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 205 E C 1.913 178.491 176.600 -0.037 0.000 0.988 205 E CA 1.255 57.627 56.400 -0.048 0.000 0.804 205 E CB -0.440 29.256 29.700 -0.007 0.000 0.745 205 E HN 0.641 nan 8.360 nan 0.000 0.458 206 E N 0.377 120.559 120.200 -0.030 0.000 2.204 206 E HA -0.118 4.231 4.350 -0.001 0.000 0.195 206 E C 1.503 178.076 176.600 -0.044 0.000 0.990 206 E CA 0.871 57.266 56.400 -0.008 0.000 0.821 206 E CB 0.045 29.765 29.700 0.032 0.000 0.750 206 E HN 0.187 nan 8.360 nan 0.000 0.477 207 A N -0.092 122.676 122.820 -0.087 0.000 2.390 207 A HA 0.188 4.507 4.320 -0.001 0.000 0.232 207 A C 0.819 178.348 177.584 -0.091 0.000 1.233 207 A CA -0.185 51.793 52.037 -0.098 0.000 0.907 207 A CB 0.024 18.940 19.000 -0.140 0.000 0.967 207 A HN 0.202 nan 8.150 nan 0.000 0.512 208 M N -1.642 117.916 119.600 -0.071 0.000 2.751 208 M HA -0.190 4.289 4.480 -0.001 0.000 0.199 208 M C -0.676 175.583 176.300 -0.068 0.000 0.550 208 M CA 0.496 55.761 55.300 -0.058 0.000 0.640 208 M CB -1.848 30.724 32.600 -0.048 0.000 2.351 208 M HN 0.346 nan 8.290 nan 0.000 0.613 209 I N 2.305 122.822 120.570 -0.088 0.000 2.472 209 I HA 0.221 4.390 4.170 -0.001 0.000 0.290 209 I C 0.766 176.857 176.117 -0.043 0.000 1.016 209 I CA 0.152 61.407 61.300 -0.075 0.000 1.348 209 I CB 1.042 38.982 38.000 -0.099 0.000 1.417 209 I HN -0.006 nan 8.210 nan 0.000 0.521 210 K N 7.432 127.829 120.400 -0.005 0.000 2.507 210 K HA 0.356 4.675 4.320 -0.001 0.000 0.253 210 K C -0.768 175.866 176.600 0.057 0.000 0.969 210 K CA -0.658 55.636 56.287 0.012 0.000 0.908 210 K CB 1.068 33.568 32.500 0.001 0.000 1.127 210 K HN 0.351 nan 8.250 nan 0.000 0.437 211 V N 2.903 122.873 119.914 0.093 0.000 2.508 211 V HA 0.293 4.412 4.120 -0.001 0.000 0.281 211 V C -2.096 174.070 176.094 0.119 0.000 1.041 211 V CA -1.287 61.122 62.300 0.182 0.000 1.016 211 V CB 0.250 32.241 31.823 0.280 0.000 0.984 211 V HN 0.679 nan 8.190 nan 0.000 0.478 212 P HA 0.185 nan 4.420 nan 0.000 0.271 212 P C 0.393 177.703 177.300 0.017 0.000 1.216 212 P CA -0.031 63.024 63.100 -0.075 0.000 0.771 212 P CB 0.988 32.450 31.700 -0.398 0.000 0.864 213 E N 1.349 121.552 120.200 0.005 0.000 2.267 213 E HA -0.191 4.159 4.350 -0.001 0.000 0.197 213 E C 1.345 177.980 176.600 0.058 0.000 0.998 213 E CA 1.480 57.905 56.400 0.041 0.000 0.830 213 E CB -0.729 28.986 29.700 0.025 0.000 0.751 213 E HN 0.400 nan 8.360 nan 0.000 0.491 214 S N -1.092 114.615 115.700 0.011 0.000 2.607 214 S HA -0.021 4.448 4.470 -0.001 0.000 0.224 214 S C 0.446 175.215 174.600 0.282 0.000 0.969 214 S CA -0.204 58.030 58.200 0.056 0.000 0.927 214 S CB -0.299 62.872 63.200 -0.050 0.000 0.772 214 S HN 0.428 nan 8.310 nan 0.000 0.533 215 W N 2.010 123.306 121.300 -0.008 0.000 2.846 215 W HA 0.541 5.200 4.660 -0.001 0.000 0.391 215 W C 0.026 176.534 176.519 -0.018 0.000 1.011 215 W CA -1.699 55.636 57.345 -0.018 0.000 1.832 215 W CB 0.190 29.642 29.460 -0.013 0.000 1.151 215 W HN 0.296 nan 8.180 nan 0.000 0.582 216 I N 0.675 121.355 120.570 0.184 0.000 2.468 216 I HA 0.583 4.753 4.170 -0.001 0.000 0.285 216 I C -1.454 174.676 176.117 0.022 0.000 1.039 216 I CA -0.767 60.578 61.300 0.076 0.000 1.074 216 I CB 1.280 39.334 38.000 0.090 0.000 1.228 216 I HN -0.313 nan 8.210 nan 0.000 0.436 217 V N 5.536 125.430 119.914 -0.034 0.000 2.531 217 V HA 0.394 4.513 4.120 -0.001 0.000 0.301 217 V C 0.032 176.068 176.094 -0.098 0.000 1.034 217 V CA -0.680 61.591 62.300 -0.049 0.000 0.865 217 V CB 1.425 33.224 31.823 -0.039 0.000 0.995 217 V HN 0.710 nan 8.190 nan 0.000 0.424 218 Q N 2.211 121.961 119.800 -0.084 0.000 2.337 218 Q HA 0.434 4.773 4.340 -0.001 0.000 0.270 218 Q C 0.380 176.301 176.000 -0.132 0.000 1.002 218 Q CA 0.643 56.377 55.803 -0.116 0.000 0.888 218 Q CB 1.657 30.348 28.738 -0.077 0.000 1.222 218 Q HN 1.056 nan 8.270 nan 0.000 0.400 219 G N 1.093 109.772 108.800 -0.202 0.000 2.735 219 G HA2 0.424 4.383 3.960 -0.001 0.000 0.301 219 G HA3 0.424 4.383 3.960 -0.001 0.000 0.301 219 G C -0.531 174.239 174.900 -0.216 0.000 1.279 219 G CA -0.609 44.372 45.100 -0.198 0.000 1.019 219 G HN 0.650 nan 8.290 nan 0.000 0.497 220 D N -2.516 117.797 120.400 -0.144 0.000 2.513 220 D HA 0.174 4.813 4.640 -0.001 0.000 0.222 220 D C 0.509 176.846 176.300 0.061 0.000 1.210 220 D CA -0.763 53.205 54.000 -0.053 0.000 0.825 220 D CB -0.058 40.763 40.800 0.034 0.000 1.037 220 D HN 0.249 nan 8.370 nan 0.000 0.506 221 F N 0.004 119.918 119.950 -0.060 0.000 2.544 221 F HA -0.215 4.311 4.527 -0.001 0.000 0.389 221 F C -0.046 175.730 175.800 -0.040 0.000 0.588 221 F CA 0.430 58.378 58.000 -0.087 0.000 1.461 221 F CB -1.327 37.596 39.000 -0.129 0.000 1.995 221 F HN 0.018 nan 8.300 nan 0.000 0.282 222 E N 2.101 122.375 120.200 0.123 0.000 2.166 222 E HA 0.237 4.587 4.350 -0.001 0.000 0.275 222 E C -1.588 175.051 176.600 0.064 0.000 0.941 222 E CA -1.479 54.982 56.400 0.102 0.000 0.784 222 E CB 1.435 31.198 29.700 0.105 0.000 1.115 222 E HN -0.117 nan 8.360 nan 0.000 0.399 223 P HA -0.298 nan 4.420 nan 0.000 0.219 223 P C 1.224 178.562 177.300 0.064 0.000 1.153 223 P CA 1.554 64.688 63.100 0.056 0.000 0.865 223 P CB 0.447 32.171 31.700 0.040 0.000 0.788 224 E N 0.557 120.782 120.200 0.042 0.000 2.118 224 E HA -0.177 4.173 4.350 -0.001 0.000 0.195 224 E C 2.178 178.820 176.600 0.070 0.000 0.992 224 E CA 2.002 58.423 56.400 0.036 0.000 0.804 224 E CB -0.667 29.031 29.700 -0.004 0.000 0.741 224 E HN 0.343 nan 8.360 nan 0.000 0.458 225 S N -0.809 114.915 115.700 0.040 0.000 2.402 225 S HA -0.059 4.410 4.470 -0.001 0.000 0.229 225 S C 2.176 176.781 174.600 0.007 0.000 1.021 225 S CA 0.964 59.173 58.200 0.015 0.000 0.974 225 S CB -0.756 62.433 63.200 -0.019 0.000 0.800 225 S HN 0.380 nan 8.310 nan 0.000 0.484 226 G N 0.140 108.949 108.800 0.016 0.000 2.404 226 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.215 226 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.215 226 G C 1.204 176.117 174.900 0.023 0.000 1.174 226 G CA 0.816 45.912 45.100 -0.007 0.000 0.780 226 G HN 0.537 nan 8.290 nan 0.000 0.537 227 Y N 1.575 121.850 120.300 -0.042 0.000 1.993 227 Y HA -0.267 4.282 4.550 -0.001 0.000 0.267 227 Y C 3.188 179.067 175.900 -0.035 0.000 1.155 227 Y CA 2.507 60.585 58.100 -0.036 0.000 1.105 227 Y CB -0.271 38.172 38.460 -0.028 0.000 0.960 227 Y HN 0.090 nan 8.280 nan 0.000 0.486 228 R N 0.121 120.753 120.500 0.220 0.000 2.112 228 R HA -0.273 4.066 4.340 -0.001 0.000 0.242 228 R C 2.522 178.825 176.300 0.004 0.000 1.137 228 R CA 1.825 57.990 56.100 0.110 0.000 0.944 228 R CB -1.124 29.228 30.300 0.086 0.000 0.857 228 R HN 0.525 nan 8.270 nan 0.000 0.435 229 A N 0.445 123.251 122.820 -0.023 0.000 1.851 229 A HA -0.259 4.060 4.320 -0.001 0.000 0.216 229 A C 2.163 179.695 177.584 -0.086 0.000 1.195 229 A CA 1.923 53.925 52.037 -0.057 0.000 0.622 229 A CB -0.608 18.342 19.000 -0.084 0.000 0.831 229 A HN 0.296 nan 8.150 nan 0.000 0.444 230 M N -0.013 119.515 119.600 -0.120 0.000 2.082 230 M HA -0.238 4.241 4.480 -0.001 0.000 0.258 230 M C 2.283 178.493 176.300 -0.150 0.000 1.069 230 M CA 2.496 57.705 55.300 -0.152 0.000 1.102 230 M CB -0.754 31.736 32.600 -0.184 0.000 1.336 230 M HN 0.653 nan 8.290 nan 0.000 0.404 231 Q N -0.685 119.012 119.800 -0.171 0.000 2.061 231 Q HA -0.279 4.060 4.340 -0.001 0.000 0.204 231 Q C 2.206 178.167 176.000 -0.065 0.000 0.984 231 Q CA 2.107 57.825 55.803 -0.141 0.000 0.846 231 Q CB -0.409 28.240 28.738 -0.148 0.000 0.902 231 Q HN 0.721 nan 8.270 nan 0.000 0.421 232 Q N -0.110 119.667 119.800 -0.039 0.000 2.096 232 Q HA -0.189 4.150 4.340 -0.001 0.000 0.204 232 Q C 2.080 178.084 176.000 0.007 0.000 0.982 232 Q CA 1.728 57.529 55.803 -0.003 0.000 0.850 232 Q CB -0.062 28.680 28.738 0.006 0.000 0.901 232 Q HN 0.472 nan 8.270 nan 0.000 0.422 233 I N 0.211 120.763 120.570 -0.031 0.000 2.094 233 I HA -0.320 3.849 4.170 -0.001 0.000 0.234 233 I C 2.062 178.154 176.117 -0.041 0.000 1.063 233 I CA 1.167 62.440 61.300 -0.045 0.000 1.328 233 I CB -0.333 37.560 38.000 -0.179 0.000 1.058 233 I HN 0.168 nan 8.210 nan 0.000 0.400 234 L N -0.852 120.320 121.223 -0.084 0.000 2.261 234 L HA -0.129 4.210 4.340 -0.001 0.000 0.216 234 L C 1.645 178.509 176.870 -0.010 0.000 1.114 234 L CA 0.733 55.536 54.840 -0.062 0.000 0.777 234 L CB -0.816 41.193 42.059 -0.085 0.000 0.910 234 L HN 0.070 nan 8.230 nan 0.000 0.440 235 S N 0.574 116.273 115.700 -0.001 0.000 3.697 235 S HA 0.174 4.643 4.470 -0.001 0.000 0.207 235 S C -0.086 174.546 174.600 0.052 0.000 1.459 235 S CA -0.309 57.902 58.200 0.019 0.000 1.122 235 S CB -0.679 62.527 63.200 0.010 0.000 1.311 235 S HN 0.507 nan 8.310 nan 0.000 0.487 236 Q N -0.076 119.771 119.800 0.080 0.000 2.438 236 Q HA 0.356 4.696 4.340 -0.001 0.000 0.272 236 Q C -2.518 173.569 176.000 0.146 0.000 0.994 236 Q CA -1.496 54.375 55.803 0.113 0.000 0.887 236 Q CB 0.997 29.820 28.738 0.142 0.000 1.432 236 Q HN 0.029 nan 8.270 nan 0.000 0.392 237 P HA -0.314 nan 4.420 nan 0.000 0.222 237 P C -0.310 177.121 177.300 0.218 0.000 1.147 237 P CA 1.705 64.885 63.100 0.133 0.000 0.958 237 P CB -0.161 31.602 31.700 0.105 0.000 0.788 238 H N 0.202 119.352 119.070 0.134 0.000 2.459 238 H HA 0.476 5.031 4.556 -0.001 0.000 0.332 238 H C 0.238 175.858 175.328 0.486 0.000 1.094 238 H CA -1.128 55.050 56.048 0.216 0.000 1.224 238 H CB 0.990 30.811 29.762 0.098 0.000 1.449 238 H HN 0.065 nan 8.280 nan 0.000 0.484 239 R N 4.219 124.912 120.500 0.321 0.000 2.725 239 R HA 0.488 4.827 4.340 -0.001 0.000 0.277 239 R C -3.183 172.961 176.300 -0.260 0.000 0.987 239 R CA -2.178 54.011 56.100 0.148 0.000 0.901 239 R CB 1.772 32.072 30.300 -0.001 0.000 1.207 239 R HN 0.337 nan 8.270 nan 0.000 0.463 240 P HA 0.019 nan 4.420 nan 0.000 0.274 240 P C 0.199 177.303 177.300 -0.326 0.000 1.260 240 P CA -0.207 62.346 63.100 -0.911 0.000 0.793 240 P CB 0.758 31.688 31.700 -1.282 0.000 1.048 241 T N -4.127 110.350 114.554 -0.129 0.000 3.044 241 T HA 0.572 4.921 4.350 -0.001 0.000 0.260 241 T C 0.243 174.947 174.700 0.007 0.000 1.019 241 T CA 0.065 62.184 62.100 0.031 0.000 0.921 241 T CB -0.326 68.657 68.868 0.192 0.000 1.053 241 T HN 0.640 nan 8.240 nan 0.000 0.533 242 A N 0.466 123.205 122.820 -0.135 0.000 2.540 242 A HA 0.683 5.002 4.320 -0.001 0.000 0.297 242 A C -1.403 176.066 177.584 -0.192 0.000 1.056 242 A CA -0.664 51.231 52.037 -0.235 0.000 0.700 242 A CB 1.784 20.500 19.000 -0.474 0.000 1.280 242 A HN 0.307 nan 8.150 nan 0.000 0.398 243 V N 2.277 122.098 119.914 -0.154 0.000 2.588 243 V HA 0.586 4.705 4.120 -0.001 0.000 0.304 243 V C -1.021 175.057 176.094 -0.026 0.000 1.042 243 V CA -0.497 61.729 62.300 -0.123 0.000 0.877 243 V CB 1.649 33.375 31.823 -0.161 0.000 0.996 243 V HN 0.881 nan 8.190 nan 0.000 0.425 244 F N 5.209 124.995 119.950 -0.274 0.000 2.404 244 F HA 0.596 5.122 4.527 -0.001 0.000 0.354 244 F C -0.131 175.487 175.800 -0.304 0.000 1.122 244 F CA -1.512 56.293 58.000 -0.325 0.000 1.080 244 F CB 0.907 39.502 39.000 -0.675 0.000 1.131 244 F HN 0.557 nan 8.300 nan 0.000 0.471 245 C N 6.933 125.977 119.300 -0.426 0.000 2.251 245 C HA 0.483 4.942 4.460 -0.001 0.000 0.323 245 C C 1.790 176.340 174.990 -0.733 0.000 1.241 245 C CA 0.182 58.876 59.018 -0.540 0.000 1.601 245 C CB -0.372 27.250 27.740 -0.197 0.000 2.251 245 C HN 1.101 nan 8.230 nan 0.000 0.488 246 G N 4.083 112.366 108.800 -0.861 0.000 2.626 246 G HA2 0.186 4.145 3.960 -0.001 0.000 0.224 246 G HA3 0.186 4.145 3.960 -0.001 0.000 0.224 246 G C 0.705 175.429 174.900 -0.294 0.000 1.095 246 G CA 1.150 45.845 45.100 -0.674 0.000 0.738 246 G HN 1.296 nan 8.290 nan 0.000 0.600 247 G N -1.919 106.795 108.800 -0.143 0.000 2.703 247 G HA2 0.427 4.386 3.960 -0.001 0.000 0.294 247 G HA3 0.427 4.386 3.960 -0.001 0.000 0.294 247 G C -0.241 174.705 174.900 0.077 0.000 1.451 247 G CA 0.131 45.267 45.100 0.059 0.000 0.869 247 G HN -0.111 nan 8.290 nan 0.000 0.516 248 D N 0.464 120.923 120.400 0.099 0.000 2.133 248 D HA -0.147 4.492 4.640 -0.001 0.000 0.195 248 D C 2.467 178.929 176.300 0.270 0.000 0.997 248 D CA 0.974 55.042 54.000 0.113 0.000 0.840 248 D CB 0.212 41.002 40.800 -0.016 0.000 0.947 248 D HN 0.318 nan 8.370 nan 0.000 0.452 249 I N 0.007 120.707 120.570 0.217 0.000 2.353 249 I HA -0.109 4.060 4.170 -0.001 0.000 0.248 249 I C 2.358 178.563 176.117 0.147 0.000 1.119 249 I CA 0.674 62.108 61.300 0.224 0.000 1.417 249 I CB -0.775 37.319 38.000 0.156 0.000 1.078 249 I HN 0.077 nan 8.210 nan 0.000 0.421 250 M N 0.623 120.283 119.600 0.100 0.000 2.159 250 M HA -0.172 4.307 4.480 -0.001 0.000 0.263 250 M C 2.448 178.773 176.300 0.041 0.000 1.063 250 M CA 1.944 57.264 55.300 0.033 0.000 1.110 250 M CB -0.205 32.361 32.600 -0.057 0.000 1.374 250 M HN 0.262 nan 8.290 nan 0.000 0.411 251 A N 0.554 123.424 122.820 0.083 0.000 1.883 251 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 251 A C 2.127 179.802 177.584 0.152 0.000 1.186 251 A CA 2.118 54.219 52.037 0.108 0.000 0.624 251 A CB -0.850 18.245 19.000 0.159 0.000 0.822 251 A HN 0.695 nan 8.150 nan 0.000 0.444 252 M N -0.097 119.642 119.600 0.232 0.000 2.267 252 M HA -0.019 4.460 4.480 -0.001 0.000 0.263 252 M C 1.819 178.095 176.300 -0.039 0.000 1.063 252 M CA 2.164 57.447 55.300 -0.028 0.000 1.090 252 M CB -0.576 31.791 32.600 -0.388 0.000 1.392 252 M HN 0.205 nan 8.290 nan 0.000 0.422 253 G N -0.063 108.753 108.800 0.028 0.000 2.404 253 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.214 253 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.214 253 G C 1.623 176.544 174.900 0.036 0.000 1.189 253 G CA 0.849 45.990 45.100 0.069 0.000 0.789 253 G HN 0.663 nan 8.290 nan 0.000 0.533 254 A N 0.397 123.211 122.820 -0.011 0.000 1.958 254 A HA -0.064 4.255 4.320 -0.001 0.000 0.221 254 A C 2.377 179.914 177.584 -0.078 0.000 1.178 254 A CA 1.659 53.652 52.037 -0.074 0.000 0.642 254 A CB -0.466 18.493 19.000 -0.067 0.000 0.816 254 A HN 0.314 nan 8.150 nan 0.000 0.453 255 L N -0.457 120.750 121.223 -0.027 0.000 1.970 255 L HA -0.197 4.142 4.340 -0.001 0.000 0.212 255 L C 2.853 179.698 176.870 -0.042 0.000 1.071 255 L CA 1.768 56.595 54.840 -0.021 0.000 0.751 255 L CB -1.639 40.426 42.059 0.010 0.000 0.889 255 L HN 0.655 nan 8.230 nan 0.000 0.432 256 C N -0.432 118.856 119.300 -0.020 0.000 2.359 256 C HA -0.321 4.138 4.460 -0.001 0.000 0.279 256 C C 3.010 177.974 174.990 -0.042 0.000 1.191 256 C CA 1.607 60.640 59.018 0.025 0.000 1.764 256 C CB -1.326 26.497 27.740 0.138 0.000 2.026 256 C HN 0.636 nan 8.230 nan 0.000 0.442 257 A N 0.460 123.120 122.820 -0.266 0.000 1.927 257 A HA -0.061 4.258 4.320 -0.001 0.000 0.220 257 A C 2.508 179.918 177.584 -0.290 0.000 1.185 257 A CA 3.065 54.730 52.037 -0.620 0.000 0.639 257 A CB -1.343 16.916 19.000 -1.235 0.000 0.820 257 A HN 1.170 nan 8.150 nan 0.000 0.451 258 A N -0.352 122.348 122.820 -0.199 0.000 1.933 258 A HA -0.179 4.141 4.320 -0.001 0.000 0.218 258 A C 1.826 179.364 177.584 -0.076 0.000 1.175 258 A CA 2.193 54.156 52.037 -0.123 0.000 0.628 258 A CB -0.654 18.290 19.000 -0.092 0.000 0.814 258 A HN 0.624 nan 8.150 nan 0.000 0.444 259 D N -0.113 120.251 120.400 -0.059 0.000 2.097 259 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 259 D C 1.804 178.094 176.300 -0.016 0.000 0.984 259 D CA 1.503 55.488 54.000 -0.025 0.000 0.826 259 D CB -0.209 40.586 40.800 -0.008 0.000 0.973 259 D HN 0.566 nan 8.370 nan 0.000 0.460 260 E N -0.442 119.750 120.200 -0.014 0.000 2.409 260 E HA -0.109 4.241 4.350 -0.001 0.000 0.198 260 E C 1.312 177.908 176.600 -0.006 0.000 1.024 260 E CA 0.525 56.933 56.400 0.014 0.000 0.861 260 E CB -0.133 29.613 29.700 0.078 0.000 0.788 260 E HN 0.527 nan 8.360 nan 0.000 0.521 261 M N -0.184 119.394 119.600 -0.037 0.000 2.475 261 M HA 0.195 4.675 4.480 -0.001 0.000 0.283 261 M C 0.816 177.104 176.300 -0.021 0.000 1.165 261 M CA 0.102 55.383 55.300 -0.033 0.000 0.976 261 M CB 0.839 33.404 32.600 -0.059 0.000 1.428 261 M HN 0.156 nan 8.290 nan 0.000 0.495 262 G N 1.551 110.343 108.800 -0.014 0.000 2.212 262 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.267 262 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.267 262 G C -0.171 174.723 174.900 -0.009 0.000 1.002 262 G CA 0.139 45.235 45.100 -0.007 0.000 0.729 262 G HN 0.341 nan 8.290 nan 0.000 0.517 263 L N -0.434 120.778 121.223 -0.019 0.000 2.421 263 L HA 0.707 5.046 4.340 -0.001 0.000 0.263 263 L C 0.826 177.688 176.870 -0.013 0.000 1.122 263 L CA -0.854 53.975 54.840 -0.018 0.000 0.804 263 L CB 1.068 43.108 42.059 -0.032 0.000 1.150 263 L HN 0.069 nan 8.230 nan 0.000 0.457 264 R N 0.700 121.197 120.500 -0.005 0.000 2.460 264 R HA 0.662 5.001 4.340 -0.001 0.000 0.303 264 R C -1.489 174.813 176.300 0.004 0.000 0.968 264 R CA -0.663 55.439 56.100 0.002 0.000 0.889 264 R CB 1.748 32.053 30.300 0.009 0.000 1.123 264 R HN 0.343 nan 8.270 nan 0.000 0.455 265 V N 5.700 125.619 119.914 0.009 0.000 2.487 265 V HA 0.344 4.463 4.120 -0.001 0.000 0.298 265 V C -1.693 174.417 176.094 0.026 0.000 1.028 265 V CA -1.304 61.004 62.300 0.014 0.000 0.860 265 V CB 2.069 33.899 31.823 0.012 0.000 0.991 265 V HN 0.665 nan 8.190 nan 0.000 0.427 266 P HA 0.136 nan 4.420 nan 0.000 0.266 266 P C 0.675 177.997 177.300 0.036 0.000 1.381 266 P CA -0.090 63.030 63.100 0.034 0.000 0.940 266 P CB 0.640 32.370 31.700 0.050 0.000 1.435 267 Q N 0.307 120.125 119.800 0.029 0.000 2.096 267 Q HA -0.188 4.151 4.340 -0.001 0.000 0.208 267 Q C 1.530 177.547 176.000 0.028 0.000 0.993 267 Q CA 2.019 57.839 55.803 0.028 0.000 0.862 267 Q CB -0.825 27.928 28.738 0.024 0.000 0.915 267 Q HN 0.295 nan 8.270 nan 0.000 0.416 268 D N -0.761 119.650 120.400 0.019 0.000 2.323 268 D HA 0.073 4.712 4.640 -0.001 0.000 0.218 268 D C -0.111 176.196 176.300 0.011 0.000 0.973 268 D CA 0.603 54.611 54.000 0.014 0.000 0.890 268 D CB 0.808 41.610 40.800 0.003 0.000 1.011 268 D HN 0.081 nan 8.370 nan 0.000 0.499 269 V N 0.253 120.166 119.914 -0.000 0.000 2.686 269 V HA 0.441 4.561 4.120 -0.001 0.000 0.306 269 V C -0.018 176.068 176.094 -0.014 0.000 1.065 269 V CA -0.957 61.330 62.300 -0.022 0.000 0.894 269 V CB 2.088 33.876 31.823 -0.060 0.000 1.004 269 V HN -0.209 nan 8.190 nan 0.000 0.424 270 S N 3.518 119.203 115.700 -0.026 0.000 2.616 270 S HA 0.865 5.334 4.470 -0.001 0.000 0.277 270 S C -0.669 173.888 174.600 -0.072 0.000 1.234 270 S CA -0.416 57.761 58.200 -0.039 0.000 1.028 270 S CB 1.375 64.520 63.200 -0.091 0.000 0.988 270 S HN 0.799 nan 8.310 nan 0.000 0.522 271 L N 3.674 124.880 121.223 -0.028 0.000 2.493 271 L HA 0.692 5.032 4.340 -0.001 0.000 0.265 271 L C -1.418 175.467 176.870 0.025 0.000 0.954 271 L CA -0.371 54.459 54.840 -0.017 0.000 0.844 271 L CB 1.526 43.578 42.059 -0.012 0.000 1.302 271 L HN 0.719 nan 8.230 nan 0.000 0.405 272 I N 3.472 124.079 120.570 0.062 0.000 2.545 272 I HA 0.831 5.000 4.170 -0.001 0.000 0.292 272 I C -0.024 176.200 176.117 0.178 0.000 1.040 272 I CA -0.234 61.117 61.300 0.085 0.000 1.068 272 I CB 1.973 40.013 38.000 0.067 0.000 1.251 272 I HN 0.797 nan 8.210 nan 0.000 0.424 273 G N 4.996 113.874 108.800 0.130 0.000 3.008 273 G HA2 0.470 4.429 3.960 -0.001 0.000 0.181 273 G HA3 0.470 4.429 3.960 -0.001 0.000 0.181 273 G C -2.069 173.013 174.900 0.304 0.000 1.309 273 G CA -0.238 44.967 45.100 0.174 0.000 1.009 273 G HN 0.535 nan 8.290 nan 0.000 0.584 274 Y N -0.686 119.662 120.300 0.079 0.000 2.357 274 Y HA 0.448 4.997 4.550 -0.001 0.000 0.319 274 Y C -0.601 175.304 175.900 0.009 0.000 1.225 274 Y CA -0.952 57.200 58.100 0.086 0.000 1.095 274 Y CB 1.757 40.332 38.460 0.191 0.000 1.302 274 Y HN 0.630 nan 8.280 nan 0.000 0.429 275 D N 1.729 122.345 120.400 0.361 0.000 3.618 275 D HA -0.139 4.500 4.640 -0.001 0.000 0.212 275 D C -0.542 175.788 176.300 0.050 0.000 0.422 275 D CA 1.025 55.156 54.000 0.220 0.000 0.748 275 D CB -0.755 40.126 40.800 0.135 0.000 1.574 275 D HN 0.469 nan 8.370 nan 0.000 0.491 276 N N 0.700 119.408 118.700 0.013 0.000 2.753 276 N HA -0.150 4.590 4.740 -0.001 0.000 0.252 276 N C -1.044 174.473 175.510 0.012 0.000 1.071 276 N CA 0.683 53.735 53.050 0.003 0.000 0.690 276 N CB -1.276 37.295 38.487 0.140 0.000 0.906 276 N HN 0.213 nan 8.380 nan 0.000 0.552 277 V N 2.339 122.237 119.914 -0.027 0.000 2.740 277 V HA 0.084 4.203 4.120 -0.001 0.000 0.303 277 V C 2.191 178.289 176.094 0.006 0.000 1.054 277 V CA 0.078 62.384 62.300 0.010 0.000 1.106 277 V CB 1.030 32.878 31.823 0.042 0.000 0.957 277 V HN 0.516 nan 8.190 nan 0.000 0.486 278 R N 3.249 123.777 120.500 0.047 0.000 2.279 278 R HA -0.238 4.102 4.340 -0.001 0.000 0.264 278 R C 0.914 177.275 176.300 0.102 0.000 1.138 278 R CA 2.422 58.563 56.100 0.068 0.000 0.981 278 R CB -0.190 30.153 30.300 0.071 0.000 0.909 278 R HN 0.961 nan 8.270 nan 0.000 0.462 279 N N -1.777 117.005 118.700 0.137 0.000 2.599 279 N HA 0.210 4.949 4.740 -0.001 0.000 0.309 279 N C 0.135 175.758 175.510 0.189 0.000 1.743 279 N CA 0.143 53.346 53.050 0.255 0.000 0.918 279 N CB 1.378 40.074 38.487 0.349 0.000 1.339 279 N HN 0.023 nan 8.380 nan 0.000 0.493 280 A N 0.830 123.517 122.820 -0.222 0.000 2.169 280 A HA -0.011 4.308 4.320 -0.001 0.000 0.212 280 A C 2.176 179.490 177.584 -0.450 0.000 1.153 280 A CA 0.172 51.650 52.037 -0.932 0.000 0.756 280 A CB -0.200 18.310 19.000 -0.816 0.000 0.813 280 A HN 0.235 nan 8.150 nan 0.000 0.471 281 R N -1.003 119.336 120.500 -0.269 0.000 2.240 281 R HA -0.017 4.322 4.340 -0.001 0.000 0.203 281 R C -0.053 176.016 176.300 -0.385 0.000 1.011 281 R CA 0.932 56.803 56.100 -0.380 0.000 1.007 281 R CB -0.228 29.729 30.300 -0.571 0.000 0.911 281 R HN 0.559 nan 8.270 nan 0.000 0.468 282 Y N -0.824 119.559 120.300 0.139 0.000 2.571 282 Y HA 0.231 4.780 4.550 -0.001 0.000 0.275 282 Y C 0.046 176.127 175.900 0.301 0.000 1.179 282 Y CA -0.772 57.435 58.100 0.178 0.000 1.242 282 Y CB -0.019 38.524 38.460 0.138 0.000 1.126 282 Y HN -0.209 nan 8.280 nan 0.000 0.524 283 F N 0.236 120.243 119.950 0.096 0.000 2.390 283 F HA 0.354 4.880 4.527 -0.001 0.000 0.307 283 F C 0.876 176.709 175.800 0.055 0.000 1.227 283 F CA -0.718 57.324 58.000 0.069 0.000 1.179 283 F CB 0.541 39.564 39.000 0.039 0.000 1.280 283 F HN -0.338 nan 8.300 nan 0.000 0.548 284 T N 3.652 118.324 114.554 0.197 0.000 2.930 284 T HA 0.342 4.691 4.350 -0.001 0.000 0.313 284 T C -2.416 172.340 174.700 0.093 0.000 1.019 284 T CA -1.002 61.169 62.100 0.119 0.000 1.004 284 T CB 1.455 70.367 68.868 0.073 0.000 0.987 284 T HN 0.219 nan 8.240 nan 0.000 0.456 285 P HA 0.445 nan 4.420 nan 0.000 0.275 285 P C -0.490 176.873 177.300 0.105 0.000 1.266 285 P CA -0.676 62.474 63.100 0.084 0.000 0.793 285 P CB 0.523 32.258 31.700 0.058 0.000 1.074 286 A N 1.158 124.015 122.820 0.062 0.000 2.553 286 A HA 0.076 4.395 4.320 -0.001 0.000 0.258 286 A C 0.289 177.871 177.584 -0.004 0.000 1.069 286 A CA -0.112 51.933 52.037 0.013 0.000 0.767 286 A CB -1.025 17.946 19.000 -0.048 0.000 0.997 286 A HN 0.540 nan 8.150 nan 0.000 0.512 287 L N 3.621 124.823 121.223 -0.034 0.000 2.462 287 L HA 0.240 4.579 4.340 -0.001 0.000 0.272 287 L C 0.622 177.428 176.870 -0.106 0.000 1.166 287 L CA 1.067 55.864 54.840 -0.072 0.000 0.880 287 L CB 0.475 42.402 42.059 -0.220 0.000 1.142 287 L HN 0.647 nan 8.230 nan 0.000 0.473 288 T N 4.646 119.158 114.554 -0.069 0.000 2.771 288 T HA 0.499 4.849 4.350 -0.001 0.000 0.291 288 T C -0.019 174.609 174.700 -0.120 0.000 0.954 288 T CA -0.059 61.979 62.100 -0.105 0.000 1.045 288 T CB 0.672 69.495 68.868 -0.074 0.000 0.917 288 T HN 0.848 nan 8.240 nan 0.000 0.484 289 T N 2.550 117.008 114.554 -0.159 0.000 2.754 289 T HA 0.576 4.925 4.350 -0.001 0.000 0.296 289 T C -1.434 173.142 174.700 -0.208 0.000 1.205 289 T CA -0.699 61.317 62.100 -0.141 0.000 1.009 289 T CB 0.837 69.642 68.868 -0.104 0.000 1.368 289 T HN 0.251 nan 8.240 nan 0.000 0.509 290 I N 3.255 123.658 120.570 -0.279 0.000 2.331 290 I HA 0.307 4.476 4.170 -0.001 0.000 0.292 290 I C 0.366 176.283 176.117 -0.333 0.000 0.998 290 I CA -0.561 60.462 61.300 -0.461 0.000 1.267 290 I CB 0.923 38.277 38.000 -1.076 0.000 1.386 290 I HN 0.653 nan 8.210 nan 0.000 0.476 291 H N 7.046 125.965 119.070 -0.251 0.000 2.562 291 H HA 0.283 4.838 4.556 -0.001 0.000 0.314 291 H C -0.847 174.464 175.328 -0.029 0.000 1.079 291 H CA -0.435 55.547 56.048 -0.111 0.000 1.349 291 H CB 1.323 31.036 29.762 -0.083 0.000 1.432 291 H HN 0.637 nan 8.280 nan 0.000 0.479 292 Q N 6.702 126.117 119.800 -0.641 0.000 2.307 292 Q HA 0.331 4.671 4.340 -0.001 0.000 0.262 292 Q C -2.532 173.005 176.000 -0.773 0.000 0.961 292 Q CA -2.136 53.428 55.803 -0.398 0.000 0.882 292 Q CB 1.578 30.344 28.738 0.047 0.000 1.264 292 Q HN 0.434 nan 8.270 nan 0.000 0.446 293 P HA -0.016 nan 4.420 nan 0.000 0.252 293 P C -0.578 176.689 177.300 -0.055 0.000 1.694 293 P CA 0.184 63.270 63.100 -0.023 0.000 1.163 293 P CB 0.030 31.800 31.700 0.116 0.000 1.934 294 K N 0.838 121.174 120.400 -0.107 0.000 2.025 294 K HA -0.182 4.137 4.320 -0.001 0.000 0.207 294 K C 1.181 177.737 176.600 -0.073 0.000 1.049 294 K CA 1.310 57.524 56.287 -0.122 0.000 0.933 294 K CB -0.785 31.603 32.500 -0.187 0.000 0.714 294 K HN 0.168 nan 8.250 nan 0.000 0.438 295 D N 1.541 121.924 120.400 -0.029 0.000 2.127 295 D HA -0.173 4.466 4.640 -0.001 0.000 0.190 295 D C 2.014 178.309 176.300 -0.010 0.000 1.000 295 D CA 2.705 56.696 54.000 -0.015 0.000 0.839 295 D CB 0.040 40.850 40.800 0.017 0.000 0.955 295 D HN 0.239 nan 8.370 nan 0.000 0.446 296 S N 0.058 115.766 115.700 0.013 0.000 2.370 296 S HA -0.197 4.272 4.470 -0.001 0.000 0.226 296 S C 2.111 176.712 174.600 0.001 0.000 1.033 296 S CA 0.644 58.854 58.200 0.017 0.000 1.011 296 S CB -0.622 62.601 63.200 0.039 0.000 0.852 296 S HN 0.318 nan 8.310 nan 0.000 0.457 297 L N 1.876 123.090 121.223 -0.013 0.000 2.013 297 L HA -0.106 4.233 4.340 -0.001 0.000 0.212 297 L C 2.556 179.405 176.870 -0.035 0.000 1.073 297 L CA 1.798 56.620 54.840 -0.030 0.000 0.753 297 L CB -1.158 40.870 42.059 -0.051 0.000 0.890 297 L HN 0.439 nan 8.230 nan 0.000 0.432 298 G N -0.445 108.327 108.800 -0.045 0.000 2.480 298 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.216 298 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.216 298 G C 1.330 176.229 174.900 -0.002 0.000 1.200 298 G CA 0.900 45.975 45.100 -0.041 0.000 0.782 298 G HN 0.667 nan 8.290 nan 0.000 0.554 299 E N -0.374 119.826 120.200 -0.000 0.000 2.153 299 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 299 E C 2.216 178.856 176.600 0.066 0.000 0.988 299 E CA 1.627 58.048 56.400 0.035 0.000 0.811 299 E CB -0.561 29.149 29.700 0.016 0.000 0.746 299 E HN 0.299 nan 8.360 nan 0.000 0.466 300 T N 0.039 114.611 114.554 0.030 0.000 2.867 300 T HA 0.004 4.353 4.350 -0.001 0.000 0.268 300 T C 1.730 176.436 174.700 0.009 0.000 1.057 300 T CA 1.097 63.208 62.100 0.018 0.000 1.136 300 T CB -0.175 68.695 68.868 0.003 0.000 0.874 300 T HN 0.426 nan 8.240 nan 0.000 0.466 301 A N 0.692 123.519 122.820 0.012 0.000 1.872 301 A HA 0.047 4.367 4.320 -0.001 0.000 0.214 301 A C 1.941 179.537 177.584 0.021 0.000 1.187 301 A CA 1.008 53.039 52.037 -0.010 0.000 0.614 301 A CB -0.943 18.041 19.000 -0.026 0.000 0.826 301 A HN 0.452 nan 8.150 nan 0.000 0.442 302 F N 1.845 121.740 119.950 -0.092 0.000 2.091 302 F HA -0.253 4.273 4.527 -0.001 0.000 0.299 302 F C 2.081 177.817 175.800 -0.108 0.000 1.103 302 F CA 2.059 59.995 58.000 -0.106 0.000 1.228 302 F CB -0.400 38.550 39.000 -0.084 0.000 0.984 302 F HN 0.239 nan 8.300 nan 0.000 0.477 303 N N 0.342 119.088 118.700 0.077 0.000 2.018 303 N HA -0.262 4.477 4.740 -0.001 0.000 0.196 303 N C 2.000 177.440 175.510 -0.117 0.000 1.043 303 N CA 2.218 55.252 53.050 -0.027 0.000 0.856 303 N CB -0.769 37.737 38.487 0.032 0.000 1.042 303 N HN 0.348 nan 8.380 nan 0.000 0.423 304 M N -0.126 119.417 119.600 -0.095 0.000 2.082 304 M HA -0.169 4.310 4.480 -0.001 0.000 0.258 304 M C 2.041 178.243 176.300 -0.163 0.000 1.069 304 M CA 1.200 56.435 55.300 -0.109 0.000 1.102 304 M CB -0.351 32.194 32.600 -0.092 0.000 1.336 304 M HN 0.097 nan 8.290 nan 0.000 0.404 305 L N 0.308 121.399 121.223 -0.219 0.000 1.989 305 L HA -0.220 4.119 4.340 -0.001 0.000 0.211 305 L C 2.221 178.883 176.870 -0.346 0.000 1.071 305 L CA 1.709 56.381 54.840 -0.280 0.000 0.749 305 L CB -0.791 41.062 42.059 -0.343 0.000 0.890 305 L HN 0.177 nan 8.230 nan 0.000 0.431 306 L N -0.256 120.675 121.223 -0.486 0.000 2.021 306 L HA -0.297 4.042 4.340 -0.001 0.000 0.215 306 L C 2.265 178.983 176.870 -0.253 0.000 1.074 306 L CA 2.199 56.760 54.840 -0.466 0.000 0.760 306 L CB -1.017 40.759 42.059 -0.472 0.000 0.889 306 L HN 0.496 nan 8.230 nan 0.000 0.433 307 D N -0.785 119.502 120.400 -0.189 0.000 2.156 307 D HA -0.254 4.385 4.640 -0.001 0.000 0.190 307 D C 2.355 178.592 176.300 -0.104 0.000 0.998 307 D CA 1.736 55.666 54.000 -0.117 0.000 0.842 307 D CB -0.114 40.630 40.800 -0.092 0.000 0.974 307 D HN 0.162 nan 8.370 nan 0.000 0.447 308 R N -0.388 120.047 120.500 -0.108 0.000 2.119 308 R HA -0.153 4.186 4.340 -0.001 0.000 0.246 308 R C 2.642 178.893 176.300 -0.083 0.000 1.146 308 R CA 1.292 57.342 56.100 -0.083 0.000 0.962 308 R CB -0.475 29.773 30.300 -0.088 0.000 0.863 308 R HN 0.376 nan 8.270 nan 0.000 0.442 309 I N -0.292 120.203 120.570 -0.125 0.000 2.058 309 I HA -0.316 3.854 4.170 -0.001 0.000 0.235 309 I C 2.550 178.619 176.117 -0.081 0.000 1.053 309 I CA 1.768 62.999 61.300 -0.115 0.000 1.313 309 I CB -0.447 37.440 38.000 -0.187 0.000 1.039 309 I HN 0.132 nan 8.210 nan 0.000 0.396 310 V N -0.346 119.515 119.914 -0.090 0.000 2.283 310 V HA -0.157 3.962 4.120 -0.001 0.000 0.243 310 V C 1.526 177.594 176.094 -0.043 0.000 1.039 310 V CA 2.039 64.303 62.300 -0.059 0.000 1.016 310 V CB -0.957 30.834 31.823 -0.053 0.000 0.650 310 V HN 0.399 nan 8.190 nan 0.000 0.449 311 N N 0.321 118.994 118.700 -0.046 0.000 2.567 311 N HA 0.077 4.817 4.740 -0.001 0.000 0.195 311 N C 0.571 176.066 175.510 -0.026 0.000 1.242 311 N CA 0.279 53.310 53.050 -0.032 0.000 0.884 311 N CB -0.531 37.937 38.487 -0.032 0.000 1.007 311 N HN 0.606 nan 8.380 nan 0.000 0.450 312 K N 0.465 120.849 120.400 -0.027 0.000 3.100 312 K HA -0.289 4.030 4.320 -0.001 0.000 0.261 312 K C -0.238 176.354 176.600 -0.013 0.000 0.920 312 K CA 0.265 56.542 56.287 -0.016 0.000 0.683 312 K CB -0.865 31.632 32.500 -0.004 0.000 1.349 312 K HN 0.403 nan 8.250 nan 0.000 0.473 313 R N 0.666 121.153 120.500 -0.023 0.000 2.537 313 R HA -0.012 4.327 4.340 -0.001 0.000 0.280 313 R C 0.689 176.984 176.300 -0.008 0.000 1.058 313 R CA 0.097 56.187 56.100 -0.018 0.000 1.057 313 R CB 0.675 30.959 30.300 -0.027 0.000 0.973 313 R HN 0.171 nan 8.270 nan 0.000 0.438 314 E N 2.947 123.148 120.200 0.002 0.000 2.175 314 E HA -0.019 4.330 4.350 -0.001 0.000 0.195 314 E C -0.304 176.306 176.600 0.018 0.000 0.934 314 E CA 0.573 56.982 56.400 0.014 0.000 0.870 314 E CB 0.224 29.935 29.700 0.018 0.000 0.838 314 E HN 0.694 nan 8.360 nan 0.000 0.474 315 E N 2.255 122.462 120.200 0.011 0.000 2.404 315 E HA 0.108 4.458 4.350 -0.001 0.000 0.261 315 E C -2.301 174.300 176.600 0.002 0.000 1.074 315 E CA -1.513 54.894 56.400 0.012 0.000 0.917 315 E CB 0.123 29.828 29.700 0.007 0.000 0.965 315 E HN -0.023 nan 8.360 nan 0.000 0.433 316 P HA 0.095 nan 4.420 nan 0.000 0.276 316 P C -1.010 176.279 177.300 -0.018 0.000 1.252 316 P CA -0.247 62.847 63.100 -0.011 0.000 0.802 316 P CB 0.699 32.397 31.700 -0.004 0.000 1.035 317 Q N -0.069 119.712 119.800 -0.032 0.000 2.565 317 Q HA 0.662 5.001 4.340 -0.001 0.000 0.294 317 Q C -1.665 174.314 176.000 -0.035 0.000 1.005 317 Q CA -0.631 55.154 55.803 -0.029 0.000 0.771 317 Q CB 1.876 30.593 28.738 -0.035 0.000 1.486 317 Q HN 0.473 nan 8.270 nan 0.000 0.422 318 S N 0.808 116.492 115.700 -0.027 0.000 2.592 318 S HA 0.683 5.152 4.470 -0.001 0.000 0.275 318 S C -1.361 173.226 174.600 -0.021 0.000 1.169 318 S CA -0.644 57.541 58.200 -0.026 0.000 0.958 318 S CB 0.766 63.960 63.200 -0.010 0.000 1.095 318 S HN 0.512 nan 8.310 nan 0.000 0.471 319 I N 2.033 122.587 120.570 -0.028 0.000 2.509 319 I HA 0.442 4.611 4.170 -0.001 0.000 0.293 319 I C -0.083 176.015 176.117 -0.033 0.000 1.020 319 I CA -0.316 60.971 61.300 -0.021 0.000 1.088 319 I CB 2.047 40.035 38.000 -0.020 0.000 1.267 319 I HN 0.730 nan 8.210 nan 0.000 0.430 320 E N 4.079 124.257 120.200 -0.036 0.000 2.277 320 E HA 0.569 4.918 4.350 -0.001 0.000 0.274 320 E C -1.254 175.262 176.600 -0.139 0.000 1.022 320 E CA -0.556 55.780 56.400 -0.107 0.000 0.853 320 E CB 2.616 32.251 29.700 -0.109 0.000 1.086 320 E HN 0.294 nan 8.360 nan 0.000 0.397 321 V N 3.357 123.126 119.914 -0.242 0.000 2.914 321 V HA 0.333 4.452 4.120 -0.001 0.000 0.314 321 V C -1.405 174.465 176.094 -0.374 0.000 1.084 321 V CA -0.564 61.641 62.300 -0.158 0.000 0.963 321 V CB 1.975 33.768 31.823 -0.050 0.000 1.025 321 V HN 0.692 nan 8.190 nan 0.000 0.432 322 H N 4.897 124.010 119.070 0.071 0.000 2.547 322 H HA 0.473 5.028 4.556 -0.001 0.000 0.342 322 H C -2.557 172.831 175.328 0.100 0.000 1.048 322 H CA -1.524 54.574 56.048 0.083 0.000 1.204 322 H CB 2.122 31.924 29.762 0.067 0.000 1.493 322 H HN 0.549 nan 8.280 nan 0.000 0.511 323 P HA 0.237 nan 4.420 nan 0.000 0.274 323 P C -0.588 176.783 177.300 0.119 0.000 1.231 323 P CA -0.553 62.639 63.100 0.152 0.000 0.790 323 P CB 1.421 33.203 31.700 0.137 0.000 0.951 324 R N 1.164 121.715 120.500 0.085 0.000 2.626 324 R HA 0.517 4.856 4.340 -0.001 0.000 0.274 324 R C -0.593 175.673 176.300 -0.055 0.000 1.031 324 R CA -1.175 54.937 56.100 0.018 0.000 0.898 324 R CB 0.824 31.137 30.300 0.022 0.000 1.222 324 R HN 0.237 nan 8.270 nan 0.000 0.455 325 L N 3.645 124.805 121.223 -0.105 0.000 2.499 325 L HA 0.226 4.565 4.340 -0.001 0.000 0.273 325 L C -0.745 176.019 176.870 -0.177 0.000 1.195 325 L CA 0.436 55.164 54.840 -0.185 0.000 0.882 325 L CB 0.322 42.251 42.059 -0.217 0.000 1.133 325 L HN 0.696 nan 8.230 nan 0.000 0.483 326 I N 5.432 125.878 120.570 -0.206 0.000 2.410 326 I HA 0.286 4.455 4.170 -0.001 0.000 0.286 326 I C 0.082 176.073 176.117 -0.209 0.000 1.009 326 I CA -0.478 60.719 61.300 -0.172 0.000 1.111 326 I CB 1.640 39.558 38.000 -0.135 0.000 1.262 326 I HN 0.572 nan 8.210 nan 0.000 0.443 327 E N 5.369 125.460 120.200 -0.181 0.000 2.052 327 E HA 0.293 4.642 4.350 -0.001 0.000 0.283 327 E C 0.117 176.664 176.600 -0.089 0.000 1.071 327 E CA -0.140 56.167 56.400 -0.155 0.000 0.851 327 E CB 1.687 31.341 29.700 -0.076 0.000 1.066 327 E HN 0.419 nan 8.360 nan 0.000 0.396 328 R N 1.685 122.135 120.500 -0.083 0.000 2.120 328 R HA 0.350 4.689 4.340 -0.001 0.000 0.117 328 R C 0.646 176.937 176.300 -0.014 0.000 1.688 328 R CA 0.012 56.075 56.100 -0.060 0.000 1.540 328 R CB 0.577 30.825 30.300 -0.086 0.000 1.245 328 R HN 0.340 nan 8.270 nan 0.000 0.482 329 R N -0.346 120.153 120.500 -0.002 0.000 2.563 329 R HA 0.212 4.552 4.340 -0.001 0.000 0.443 329 R C 0.188 176.512 176.300 0.040 0.000 0.956 329 R CA 0.339 56.455 56.100 0.026 0.000 1.141 329 R CB 0.935 31.249 30.300 0.022 0.000 1.553 329 R HN 0.385 nan 8.270 nan 0.000 0.577 330 S N -0.518 115.205 115.700 0.039 0.000 2.603 330 S HA 0.165 4.634 4.470 -0.001 0.000 0.220 330 S C 0.721 175.355 174.600 0.057 0.000 0.967 330 S CA -0.171 58.057 58.200 0.046 0.000 0.920 330 S CB 0.176 63.402 63.200 0.043 0.000 0.773 330 S HN 0.061 nan 8.310 nan 0.000 0.529 331 V N 0.841 120.807 119.914 0.086 0.000 2.914 331 V HA 0.889 5.008 4.120 -0.001 0.000 0.314 331 V C -0.108 176.060 176.094 0.123 0.000 1.084 331 V CA -0.505 61.865 62.300 0.117 0.000 0.963 331 V CB 1.648 33.592 31.823 0.201 0.000 1.025 331 V HN 0.497 nan 8.190 nan 0.000 0.432 332 A N 1.432 124.341 122.820 0.148 0.000 2.556 332 A HA 0.698 5.017 4.320 -0.001 0.000 0.294 332 A C -1.061 176.625 177.584 0.170 0.000 1.091 332 A CA -0.714 51.401 52.037 0.130 0.000 0.704 332 A CB 1.202 20.261 19.000 0.098 0.000 1.300 332 A HN 0.736 nan 8.150 nan 0.000 0.406 333 D N 1.104 121.534 120.400 0.051 0.000 2.493 333 D HA 0.337 4.977 4.640 -0.001 0.000 0.240 333 D C 0.788 176.989 176.300 -0.165 0.000 1.142 333 D CA 1.303 55.279 54.000 -0.041 0.000 0.872 333 D CB 1.049 41.828 40.800 -0.034 0.000 1.173 333 D HN 0.721 nan 8.370 nan 0.000 0.467 334 G N 2.205 110.723 108.800 -0.470 0.000 2.557 334 G HA2 0.288 4.247 3.960 -0.001 0.000 0.292 334 G HA3 0.288 4.247 3.960 -0.001 0.000 0.292 334 G C -1.618 173.161 174.900 -0.201 0.000 1.237 334 G CA -0.993 43.712 45.100 -0.657 0.000 0.978 334 G HN 0.216 nan 8.290 nan 0.000 0.498 335 P HA -0.079 nan 4.420 nan 0.000 0.218 335 P C 0.775 177.917 177.300 -0.263 0.000 1.146 335 P CA 1.148 64.136 63.100 -0.186 0.000 0.813 335 P CB 0.040 31.571 31.700 -0.282 0.000 0.778 336 F N -1.775 118.099 119.950 -0.126 0.000 2.664 336 F HA 0.289 4.816 4.527 -0.001 0.000 0.303 336 F C 2.205 178.040 175.800 0.058 0.000 1.092 336 F CA -0.497 57.461 58.000 -0.070 0.000 1.305 336 F CB -0.634 38.293 39.000 -0.122 0.000 1.054 336 F HN -0.221 nan 8.300 nan 0.000 0.565 337 R N 1.113 121.706 120.500 0.156 0.000 2.119 337 R HA -0.204 4.135 4.340 -0.001 0.000 0.246 337 R C 1.131 177.500 176.300 0.115 0.000 1.146 337 R CA 2.173 58.326 56.100 0.088 0.000 0.962 337 R CB -0.419 29.885 30.300 0.006 0.000 0.863 337 R HN 0.184 nan 8.270 nan 0.000 0.442 338 D N -0.553 119.937 120.400 0.149 0.000 2.312 338 D HA -0.122 4.517 4.640 -0.001 0.000 0.211 338 D C -0.080 176.216 176.300 -0.007 0.000 0.964 338 D CA 0.898 54.919 54.000 0.036 0.000 0.877 338 D CB -0.004 40.756 40.800 -0.067 0.000 0.924 338 D HN 0.269 nan 8.370 nan 0.000 0.515 339 Y N 0.893 121.209 120.300 0.027 0.000 2.849 339 Y HA 0.418 4.968 4.550 -0.001 0.000 0.356 339 Y C 0.722 176.654 175.900 0.054 0.000 1.236 339 Y CA -0.345 57.782 58.100 0.046 0.000 1.508 339 Y CB -0.024 38.484 38.460 0.081 0.000 1.619 339 Y HN -0.336 nan 8.280 nan 0.000 0.513 340 R N 0.000 120.576 120.500 0.126 0.000 2.786 340 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 340 R CA 0.000 56.147 56.100 0.079 0.000 0.921 340 R CB 0.000 30.340 30.300 0.067 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535