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 3bv3_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLXXX XXXXXXXYVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.277 176.300 -0.038 0.000 0.893 5 R CA 0.000 56.128 56.100 0.046 0.000 0.921 5 R CB 0.000 30.328 30.300 0.048 0.000 0.687 6 P HA 0.521 nan 4.420 nan 0.000 0.342 6 P C -1.010 176.193 177.300 -0.161 0.000 1.204 6 P CA -0.281 62.695 63.100 -0.207 0.000 0.811 6 P CB 0.794 32.258 31.700 -0.393 0.000 1.398 7 T N 0.410 114.865 114.554 -0.166 0.000 2.794 7 T HA 0.378 4.726 4.350 -0.004 0.000 0.304 7 T C -0.037 174.635 174.700 -0.046 0.000 0.973 7 T CA 0.096 62.163 62.100 -0.055 0.000 0.972 7 T CB -0.586 68.267 68.868 -0.025 0.000 0.952 7 T HN 0.099 nan 8.240 nan 0.000 0.509 8 F N 2.362 122.340 119.950 0.047 0.000 2.321 8 F HA 0.676 5.201 4.527 -0.003 0.000 0.318 8 F C -0.032 175.884 175.800 0.192 0.000 1.129 8 F CA -1.074 56.944 58.000 0.030 0.000 1.074 8 F CB 0.916 39.913 39.000 -0.004 0.000 1.432 8 F HN 0.625 nan 8.300 nan 0.000 0.502 9 Y N -0.921 119.557 120.300 0.295 0.000 2.232 9 Y HA 0.386 4.933 4.550 -0.004 0.000 0.316 9 Y C -0.863 175.135 175.900 0.163 0.000 1.345 9 Y CA -1.552 56.649 58.100 0.168 0.000 1.315 9 Y CB 0.110 38.637 38.460 0.113 0.000 1.295 9 Y HN 0.575 nan 8.280 nan 0.000 0.412 10 R N 2.514 123.154 120.500 0.234 0.000 2.774 10 R HA 0.474 4.812 4.340 -0.004 0.000 0.269 10 R C -0.908 175.537 176.300 0.242 0.000 1.068 10 R CA -0.107 56.099 56.100 0.177 0.000 1.180 10 R CB 0.744 31.130 30.300 0.144 0.000 1.077 10 R HN 0.911 nan 8.270 nan 0.000 0.513 11 Q N 0.889 120.819 119.800 0.218 0.000 2.686 11 Q HA -0.024 4.313 4.340 -0.004 0.000 0.222 11 Q C -1.031 175.096 176.000 0.212 0.000 0.777 11 Q CA -0.173 55.752 55.803 0.204 0.000 1.018 11 Q CB 1.012 29.863 28.738 0.189 0.000 1.563 11 Q HN 0.681 nan 8.270 nan 0.000 0.479 12 E N 4.264 124.564 120.200 0.166 0.000 2.461 12 E HA 0.004 4.352 4.350 -0.004 0.000 0.196 12 E C 0.557 177.249 176.600 0.152 0.000 1.129 12 E CA 0.040 56.541 56.400 0.169 0.000 0.902 12 E CB -0.168 29.602 29.700 0.116 0.000 0.963 12 E HN 0.640 nan 8.360 nan 0.000 0.503 13 L N -1.744 119.543 121.223 0.107 0.000 2.453 13 L HA -0.016 4.322 4.340 -0.004 0.000 0.274 13 L C 0.851 177.789 176.870 0.113 0.000 1.270 13 L CA -0.190 54.670 54.840 0.034 0.000 0.822 13 L CB 0.143 42.138 42.059 -0.107 0.000 1.091 13 L HN -0.047 nan 8.230 nan 0.000 0.546 14 N N -0.678 118.066 118.700 0.074 0.000 3.371 14 N HA -0.350 4.388 4.740 -0.004 0.000 0.225 14 N C 0.781 176.356 175.510 0.109 0.000 0.158 14 N CA 2.535 55.661 53.050 0.127 0.000 3.732 14 N CB -0.909 37.754 38.487 0.294 0.000 1.091 14 N HN 0.960 nan 8.380 nan 0.000 0.250 15 K N -2.258 118.223 120.400 0.136 0.000 1.372 15 K HA -0.028 4.290 4.320 -0.004 0.000 0.094 15 K C -0.991 175.668 176.600 0.099 0.000 2.226 15 K CA 0.843 57.185 56.287 0.092 0.000 0.933 15 K CB -0.646 31.890 32.500 0.060 0.000 2.473 15 K HN 0.373 nan 8.250 nan 0.000 0.332 16 T N 0.997 115.647 114.554 0.161 0.000 2.912 16 T HA 0.568 4.916 4.350 -0.004 0.000 0.288 16 T C -0.370 174.467 174.700 0.228 0.000 1.030 16 T CA -0.923 61.248 62.100 0.118 0.000 1.020 16 T CB 0.981 69.860 68.868 0.018 0.000 1.056 16 T HN 0.303 nan 8.240 nan 0.000 0.480 17 I N 1.667 122.309 120.570 0.120 0.000 2.428 17 I HA 0.587 4.755 4.170 -0.004 0.000 0.289 17 I C -1.551 174.676 176.117 0.185 0.000 1.019 17 I CA -0.763 60.652 61.300 0.191 0.000 1.351 17 I CB 0.668 38.730 38.000 0.104 0.000 1.412 17 I HN 0.633 nan 8.210 nan 0.000 0.513 18 W N 5.378 126.740 121.300 0.102 0.000 2.475 18 W HA 0.457 5.114 4.660 -0.005 0.000 0.320 18 W C -0.496 176.055 176.519 0.053 0.000 1.022 18 W CA -0.470 56.975 57.345 0.166 0.000 1.240 18 W CB 1.363 30.911 29.460 0.147 0.000 1.328 18 W HN 0.519 nan 8.180 nan 0.000 0.439 19 E N 3.179 123.496 120.200 0.194 0.000 2.173 19 E HA 0.417 4.765 4.350 -0.004 0.000 0.249 19 E C -0.835 175.718 176.600 -0.078 0.000 0.923 19 E CA -0.419 55.961 56.400 -0.034 0.000 0.754 19 E CB 0.650 30.246 29.700 -0.173 0.000 1.177 19 E HN 0.331 nan 8.360 nan 0.000 0.430 20 V N 1.374 121.269 119.914 -0.032 0.000 2.960 20 V HA 0.764 4.881 4.120 -0.004 0.000 0.315 20 V C -2.699 173.309 176.094 -0.143 0.000 1.087 20 V CA -3.006 59.250 62.300 -0.074 0.000 0.982 20 V CB 1.795 33.572 31.823 -0.077 0.000 1.039 20 V HN 0.383 nan 8.190 nan 0.000 0.437 21 P HA 0.147 nan 4.420 nan 0.000 0.266 21 P C 0.672 177.905 177.300 -0.113 0.000 1.195 21 P CA 0.215 63.002 63.100 -0.522 0.000 0.768 21 P CB 0.428 31.699 31.700 -0.714 0.000 0.838 22 E N 3.150 123.361 120.200 0.020 0.000 2.209 22 E HA -0.241 4.106 4.350 -0.004 0.000 0.196 22 E C 1.835 178.436 176.600 0.002 0.000 0.993 22 E CA 1.045 57.543 56.400 0.163 0.000 0.819 22 E CB -0.114 29.600 29.700 0.024 0.000 0.745 22 E HN 0.532 nan 8.360 nan 0.000 0.477 23 R N 0.421 120.774 120.500 -0.245 0.000 2.159 23 R HA -0.144 4.193 4.340 -0.004 0.000 0.237 23 R C 0.192 176.296 176.300 -0.326 0.000 1.131 23 R CA 0.947 56.828 56.100 -0.364 0.000 0.982 23 R CB -0.460 29.476 30.300 -0.605 0.000 0.868 23 R HN 0.039 nan 8.270 nan 0.000 0.453 24 Y N 2.305 122.631 120.300 0.043 0.000 2.477 24 Y HA 0.339 4.887 4.550 -0.003 0.000 0.349 24 Y C 0.136 176.168 175.900 0.221 0.000 0.977 24 Y CA -0.736 57.415 58.100 0.085 0.000 1.214 24 Y CB 0.735 39.208 38.460 0.021 0.000 1.124 24 Y HN 0.034 nan 8.280 nan 0.000 0.521 25 Q N 1.456 121.458 119.800 0.336 0.000 2.399 25 Q HA 0.271 4.609 4.340 -0.004 0.000 0.276 25 Q C -0.277 175.870 176.000 0.244 0.000 1.098 25 Q CA -1.131 54.843 55.803 0.284 0.000 0.827 25 Q CB 2.232 31.079 28.738 0.181 0.000 1.386 25 Q HN 0.745 nan 8.270 nan 0.000 0.443 26 N N 0.505 119.307 118.700 0.169 0.000 2.791 26 N HA -0.153 4.584 4.740 -0.004 0.000 0.250 26 N C -1.479 174.080 175.510 0.082 0.000 1.082 26 N CA 0.009 53.124 53.050 0.108 0.000 0.680 26 N CB -0.875 37.681 38.487 0.114 0.000 0.918 26 N HN 0.545 nan 8.380 nan 0.000 0.555 27 L N 1.352 122.607 121.223 0.054 0.000 2.385 27 L HA 0.204 4.542 4.340 -0.004 0.000 0.281 27 L C 0.498 177.303 176.870 -0.108 0.000 1.106 27 L CA 0.103 54.906 54.840 -0.062 0.000 0.856 27 L CB 0.771 42.745 42.059 -0.142 0.000 1.186 27 L HN 0.452 nan 8.230 nan 0.000 0.453 28 S N 6.280 121.917 115.700 -0.106 0.000 2.640 28 S HA 0.451 4.919 4.470 -0.004 0.000 0.320 28 S C -2.437 172.097 174.600 -0.110 0.000 1.097 28 S CA -1.522 56.626 58.200 -0.087 0.000 1.092 28 S CB 1.397 64.579 63.200 -0.030 0.000 0.988 28 S HN 0.246 nan 8.310 nan 0.000 0.470 29 P HA -0.004 nan 4.420 nan 0.000 0.255 29 P C 0.627 177.907 177.300 -0.033 0.000 1.173 29 P CA 0.186 63.232 63.100 -0.091 0.000 0.780 29 P CB 0.598 32.263 31.700 -0.059 0.000 0.758 30 V N 2.961 122.867 119.914 -0.012 0.000 2.951 30 V HA 0.169 4.287 4.120 -0.004 0.000 0.255 30 V C 1.284 177.389 176.094 0.019 0.000 1.088 30 V CA 1.875 64.181 62.300 0.009 0.000 1.109 30 V CB -1.030 30.808 31.823 0.023 0.000 0.724 30 V HN 0.971 nan 8.190 nan 0.000 0.471 31 G N -1.142 107.677 108.800 0.032 0.000 2.409 31 G HA2 0.087 4.044 3.960 -0.004 0.000 0.421 31 G HA3 0.087 4.044 3.960 -0.004 0.000 0.421 31 G C -0.071 174.854 174.900 0.040 0.000 1.259 31 G CA -0.205 44.914 45.100 0.032 0.000 1.011 31 G HN 0.728 nan 8.290 nan 0.000 0.497 32 S N -2.604 113.108 115.700 0.020 0.000 3.238 32 S HA 0.364 4.831 4.470 -0.004 0.000 0.635 32 S C 1.240 175.840 174.600 -0.001 0.000 2.771 32 S CA 2.299 60.503 58.200 0.006 0.000 2.973 32 S CB -0.948 62.256 63.200 0.007 0.000 0.332 32 S HN 2.985 nan 8.310 nan 0.000 1.788 33 G N -1.579 107.201 108.800 -0.034 0.000 2.392 33 G HA2 0.697 4.655 3.960 -0.004 0.000 0.260 33 G HA3 0.697 4.655 3.960 -0.004 0.000 0.260 33 G C -0.057 174.744 174.900 -0.165 0.000 1.226 33 G CA 1.135 46.187 45.100 -0.079 0.000 0.913 33 G HN 2.261 nan 8.290 nan 0.000 0.483 34 A N -2.224 120.456 122.820 -0.234 0.000 1.805 34 A HA -0.179 4.139 4.320 -0.004 0.000 0.216 34 A C 1.261 178.518 177.584 -0.546 0.000 0.600 34 A CA 2.274 54.056 52.037 -0.426 0.000 1.202 34 A CB -1.729 16.920 19.000 -0.584 0.000 1.414 34 A HN 1.698 nan 8.150 nan 0.000 0.709 35 Y N 0.772 120.923 120.300 -0.249 0.000 2.481 35 Y HA 0.494 5.042 4.550 -0.002 0.000 0.247 35 Y C 1.510 177.191 175.900 -0.365 0.000 1.151 35 Y CA 0.928 58.797 58.100 -0.385 0.000 1.238 35 Y CB 0.862 38.994 38.460 -0.546 0.000 1.179 35 Y HN 1.667 nan 8.280 nan 0.000 0.524 36 G N -0.649 108.056 108.800 -0.159 0.000 2.361 36 G HA2 0.283 4.241 3.960 -0.004 0.000 0.331 36 G HA3 0.283 4.241 3.960 -0.004 0.000 0.331 36 G C -1.267 173.577 174.900 -0.093 0.000 1.324 36 G CA -0.758 44.231 45.100 -0.185 0.000 0.984 36 G HN -0.012 nan 8.290 nan 0.000 0.586 37 S N -1.384 114.280 115.700 -0.060 0.000 2.566 37 S HA 0.855 5.323 4.470 -0.004 0.000 0.298 37 S C 0.006 174.747 174.600 0.235 0.000 1.083 37 S CA -0.208 58.054 58.200 0.105 0.000 0.978 37 S CB 1.818 65.143 63.200 0.209 0.000 1.073 37 S HN 2.106 nan 8.310 nan 0.000 0.491 38 V N -1.265 118.783 119.914 0.223 0.000 2.815 38 V HA 0.886 5.004 4.120 -0.004 0.000 0.314 38 V C -0.769 175.417 176.094 0.153 0.000 1.064 38 V CA -0.526 61.910 62.300 0.227 0.000 0.952 38 V CB 0.985 32.881 31.823 0.122 0.000 1.020 38 V HN 1.033 nan 8.190 nan 0.000 0.439 39 C N 3.497 122.845 119.300 0.080 0.000 2.712 39 C HA 0.910 5.368 4.460 -0.004 0.000 0.308 39 C C 0.543 175.518 174.990 -0.024 0.000 1.201 39 C CA -0.184 58.781 59.018 -0.089 0.000 1.554 39 C CB 1.344 28.854 27.740 -0.384 0.000 2.117 39 C HN 1.363 nan 8.230 nan 0.000 0.480 40 A N 1.814 124.621 122.820 -0.022 0.000 2.309 40 A HA 0.882 5.199 4.320 -0.004 0.000 0.298 40 A C -0.026 177.576 177.584 0.031 0.000 1.165 40 A CA 0.212 52.261 52.037 0.019 0.000 0.821 40 A CB 0.482 19.500 19.000 0.030 0.000 1.102 40 A HN 1.543 nan 8.150 nan 0.000 0.500 41 A N 1.277 124.139 122.820 0.071 0.000 2.567 41 A HA 0.812 5.129 4.320 -0.004 0.000 0.289 41 A C -1.510 176.193 177.584 0.198 0.000 1.177 41 A CA -0.443 51.673 52.037 0.132 0.000 0.694 41 A CB 0.824 19.903 19.000 0.131 0.000 1.292 41 A HN 1.322 nan 8.150 nan 0.000 0.425 42 F N 0.733 120.750 119.950 0.111 0.000 2.507 42 F HA 0.513 5.037 4.527 -0.004 0.000 0.325 42 F C -0.608 175.276 175.800 0.139 0.000 1.116 42 F CA -0.504 57.553 58.000 0.096 0.000 0.930 42 F CB 1.696 40.728 39.000 0.053 0.000 1.146 42 F HN 0.527 nan 8.300 nan 0.000 0.447 43 D N 4.071 124.165 120.400 -0.510 0.000 2.365 43 D HA 0.138 4.776 4.640 -0.004 0.000 0.237 43 D C 1.003 177.145 176.300 -0.263 0.000 1.190 43 D CA 0.281 54.128 54.000 -0.256 0.000 0.867 43 D CB 1.493 42.181 40.800 -0.187 0.000 1.050 43 D HN 0.656 nan 8.370 nan 0.000 0.491 44 T N 3.032 117.564 114.554 -0.035 0.000 2.759 44 T HA -0.190 4.158 4.350 -0.004 0.000 0.269 44 T C 1.660 176.350 174.700 -0.016 0.000 1.042 44 T CA 1.214 63.352 62.100 0.063 0.000 1.140 44 T CB 0.099 68.979 68.868 0.020 0.000 0.864 44 T HN 0.409 nan 8.240 nan 0.000 0.455 45 K N 0.460 120.795 120.400 -0.107 0.000 2.228 45 K HA -0.045 4.273 4.320 -0.004 0.000 0.202 45 K C 1.946 178.504 176.600 -0.071 0.000 1.051 45 K CA 1.426 57.657 56.287 -0.093 0.000 0.960 45 K CB 0.175 32.596 32.500 -0.132 0.000 0.743 45 K HN 0.466 nan 8.250 nan 0.000 0.458 46 T N -4.093 110.400 114.554 -0.102 0.000 3.004 46 T HA 0.216 4.564 4.350 -0.004 0.000 0.266 46 T C 0.758 175.391 174.700 -0.112 0.000 0.986 46 T CA 0.161 62.205 62.100 -0.093 0.000 0.902 46 T CB 0.686 69.490 68.868 -0.106 0.000 1.118 46 T HN 0.208 nan 8.240 nan 0.000 0.522 47 G N 1.664 110.367 108.800 -0.160 0.000 2.363 47 G HA2 -0.118 3.840 3.960 -0.004 0.000 0.286 47 G HA3 -0.118 3.840 3.960 -0.004 0.000 0.286 47 G C -0.480 174.234 174.900 -0.309 0.000 0.975 47 G CA 0.257 45.288 45.100 -0.115 0.000 1.309 47 G HN 0.702 nan 8.290 nan 0.000 0.491 48 L N 0.233 120.974 121.223 -0.804 0.000 2.466 48 L HA 0.578 4.915 4.340 -0.004 0.000 0.258 48 L C 0.239 176.726 176.870 -0.637 0.000 0.973 48 L CA -1.335 53.197 54.840 -0.513 0.000 0.826 48 L CB 1.787 43.628 42.059 -0.364 0.000 1.372 48 L HN 0.181 nan 8.230 nan 0.000 0.409 49 R N 1.647 122.007 120.500 -0.232 0.000 2.340 49 R HA 0.593 4.931 4.340 -0.004 0.000 0.300 49 R C -0.802 175.449 176.300 -0.081 0.000 1.069 49 R CA -0.184 55.879 56.100 -0.061 0.000 0.984 49 R CB 1.152 31.508 30.300 0.095 0.000 1.003 49 R HN 0.463 nan 8.270 nan 0.000 0.459 50 V N -1.266 118.628 119.914 -0.033 0.000 3.130 50 V HA 0.916 5.034 4.120 -0.004 0.000 0.310 50 V C -0.763 175.344 176.094 0.021 0.000 1.158 50 V CA -1.346 60.945 62.300 -0.015 0.000 1.029 50 V CB 2.189 33.992 31.823 -0.034 0.000 1.057 50 V HN 0.732 nan 8.190 nan 0.000 0.436 51 A N 1.323 124.159 122.820 0.028 0.000 2.331 51 A HA 0.876 5.194 4.320 -0.004 0.000 0.320 51 A C -0.815 176.794 177.584 0.041 0.000 1.138 51 A CA -0.681 51.381 52.037 0.042 0.000 0.790 51 A CB 1.589 20.622 19.000 0.054 0.000 1.206 51 A HN 1.386 nan 8.150 nan 0.000 0.470 52 V N 3.350 123.314 119.914 0.084 0.000 2.378 52 V HA 0.405 4.522 4.120 -0.004 0.000 0.288 52 V C 0.062 176.323 176.094 0.278 0.000 1.016 52 V CA -0.674 61.719 62.300 0.156 0.000 0.840 52 V CB 1.538 33.492 31.823 0.218 0.000 0.994 52 V HN 0.859 nan 8.190 nan 0.000 0.431 53 K N 5.045 125.531 120.400 0.143 0.000 2.265 53 K HA 0.437 4.755 4.320 -0.004 0.000 0.267 53 K C -0.626 175.877 176.600 -0.161 0.000 0.994 53 K CA -0.625 55.698 56.287 0.060 0.000 0.860 53 K CB 1.255 33.753 32.500 -0.003 0.000 1.099 53 K HN 0.675 nan 8.250 nan 0.000 0.448 54 K N 6.731 126.903 120.400 -0.380 0.000 2.240 54 K HA 0.264 4.582 4.320 -0.004 0.000 0.271 54 K C -0.378 175.829 176.600 -0.656 0.000 1.018 54 K CA -0.594 55.142 56.287 -0.918 0.000 0.874 54 K CB 0.705 32.253 32.500 -1.586 0.000 1.098 54 K HN 0.569 nan 8.250 nan 0.000 0.458 55 L N 2.795 123.646 121.223 -0.620 0.000 2.426 55 L HA 0.089 4.427 4.340 -0.004 0.000 0.271 55 L C 0.726 177.306 176.870 -0.484 0.000 1.169 55 L CA -0.382 54.165 54.840 -0.490 0.000 0.836 55 L CB 1.101 42.864 42.059 -0.492 0.000 1.112 55 L HN 0.661 nan 8.230 nan 0.000 0.465 56 S N 5.205 120.671 115.700 -0.390 0.000 2.414 56 S HA 0.147 4.615 4.470 -0.004 0.000 0.290 56 S C 0.663 175.072 174.600 -0.319 0.000 1.160 56 S CA -0.758 57.251 58.200 -0.318 0.000 1.069 56 S CB -0.087 62.971 63.200 -0.236 0.000 1.012 56 S HN 0.727 nan 8.310 nan 0.000 0.510 57 R N 2.082 122.419 120.500 -0.271 0.000 3.158 57 R HA -0.120 4.217 4.340 -0.004 0.000 0.244 57 R C -2.174 173.979 176.300 -0.244 0.000 0.900 57 R CA 0.565 56.556 56.100 -0.181 0.000 0.618 57 R CB -2.691 27.613 30.300 0.007 0.000 1.061 57 R HN 0.516 nan 8.270 nan 0.000 0.471 58 P HA -0.196 nan 4.420 nan 0.000 0.218 58 P C 0.480 177.291 177.300 -0.815 0.000 1.154 58 P CA 1.580 64.126 63.100 -0.923 0.000 0.872 58 P CB -0.050 30.754 31.700 -1.494 0.000 0.790 59 F N -1.181 118.723 119.950 -0.076 0.000 2.928 59 F HA 0.364 4.889 4.527 -0.003 0.000 0.337 59 F C 2.013 177.810 175.800 -0.005 0.000 1.259 59 F CA -0.796 57.185 58.000 -0.032 0.000 1.267 59 F CB -0.742 38.191 39.000 -0.111 0.000 0.986 59 F HN -0.080 nan 8.300 nan 0.000 0.507 60 Q N 1.015 120.885 119.800 0.117 0.000 2.137 60 Q HA -0.018 4.319 4.340 -0.004 0.000 0.198 60 Q C 0.662 176.622 176.000 -0.066 0.000 0.960 60 Q CA 1.334 57.134 55.803 -0.005 0.000 0.847 60 Q CB 0.425 29.110 28.738 -0.088 0.000 0.915 60 Q HN 0.498 nan 8.270 nan 0.000 0.448 61 S N -1.832 113.812 115.700 -0.093 0.000 2.811 61 S HA 0.365 4.833 4.470 -0.004 0.000 0.311 61 S C 0.748 175.379 174.600 0.052 0.000 1.152 61 S CA -0.791 57.369 58.200 -0.067 0.000 0.864 61 S CB 0.349 63.437 63.200 -0.186 0.000 1.226 61 S HN 0.204 nan 8.310 nan 0.000 0.541 62 I N 0.384 120.990 120.570 0.061 0.000 2.761 62 I HA 0.008 4.176 4.170 -0.004 0.000 0.261 62 I C 1.314 177.448 176.117 0.027 0.000 1.198 62 I CA 0.566 61.939 61.300 0.121 0.000 1.482 62 I CB -0.081 38.014 38.000 0.158 0.000 1.100 62 I HN 0.538 nan 8.210 nan 0.000 0.445 63 I N -0.233 120.348 120.570 0.018 0.000 2.584 63 I HA -0.195 3.972 4.170 -0.004 0.000 0.255 63 I C 2.371 178.522 176.117 0.057 0.000 1.145 63 I CA 1.482 62.784 61.300 0.004 0.000 1.462 63 I CB -1.266 36.750 38.000 0.027 0.000 1.102 63 I HN 0.299 nan 8.210 nan 0.000 0.433 64 H N 0.207 119.240 119.070 -0.061 0.000 2.299 64 H HA -0.094 4.459 4.556 -0.004 0.000 0.302 64 H C 2.198 177.476 175.328 -0.083 0.000 1.078 64 H CA 1.173 57.168 56.048 -0.089 0.000 1.323 64 H CB 0.397 30.106 29.762 -0.089 0.000 1.381 64 H HN 0.281 nan 8.280 nan 0.000 0.498 65 A N 1.303 124.222 122.820 0.165 0.000 1.892 65 A HA -0.257 4.060 4.320 -0.004 0.000 0.218 65 A C 2.204 179.795 177.584 0.013 0.000 1.188 65 A CA 2.060 54.257 52.037 0.266 0.000 0.631 65 A CB -0.503 18.718 19.000 0.369 0.000 0.822 65 A HN 0.321 nan 8.150 nan 0.000 0.447 66 K N -0.879 119.298 120.400 -0.372 0.000 2.211 66 K HA -0.082 4.235 4.320 -0.004 0.000 0.203 66 K C 2.306 178.771 176.600 -0.224 0.000 1.050 66 K CA 1.081 56.951 56.287 -0.696 0.000 0.945 66 K CB -0.127 31.819 32.500 -0.923 0.000 0.732 66 K HN 0.447 nan 8.250 nan 0.000 0.451 67 R N -0.196 120.212 120.500 -0.153 0.000 2.061 67 R HA -0.096 4.242 4.340 -0.004 0.000 0.230 67 R C 1.982 178.214 176.300 -0.113 0.000 1.140 67 R CA 2.112 58.124 56.100 -0.148 0.000 0.940 67 R CB -0.419 29.739 30.300 -0.237 0.000 0.839 67 R HN 0.231 nan 8.270 nan 0.000 0.429 68 T N 0.397 114.889 114.554 -0.104 0.000 2.544 68 T HA -0.283 4.064 4.350 -0.004 0.000 0.264 68 T C 1.519 176.260 174.700 0.067 0.000 1.096 68 T CA 1.985 64.052 62.100 -0.056 0.000 1.181 68 T CB -0.841 68.003 68.868 -0.041 0.000 0.864 68 T HN 0.365 nan 8.240 nan 0.000 0.415 69 Y N 2.391 122.718 120.300 0.045 0.000 2.102 69 Y HA -0.272 4.275 4.550 -0.004 0.000 0.280 69 Y C 2.774 178.622 175.900 -0.086 0.000 1.178 69 Y CA 2.125 60.241 58.100 0.027 0.000 1.146 69 Y CB -0.363 38.142 38.460 0.075 0.000 0.968 69 Y HN 0.055 nan 8.280 nan 0.000 0.504 70 R N 0.410 120.876 120.500 -0.057 0.000 2.105 70 R HA -0.244 4.094 4.340 -0.004 0.000 0.239 70 R C 2.348 178.629 176.300 -0.033 0.000 1.135 70 R CA 2.066 58.157 56.100 -0.014 0.000 0.967 70 R CB -0.468 29.959 30.300 0.211 0.000 0.861 70 R HN 0.630 nan 8.270 nan 0.000 0.442 71 E N -0.026 120.153 120.200 -0.035 0.000 2.046 71 E HA -0.179 4.168 4.350 -0.004 0.000 0.190 71 E C 1.967 178.537 176.600 -0.050 0.000 0.982 71 E CA 0.746 57.135 56.400 -0.018 0.000 0.800 71 E CB -0.037 29.661 29.700 -0.004 0.000 0.756 71 E HN 0.236 nan 8.360 nan 0.000 0.449 72 L N 1.815 122.992 121.223 -0.076 0.000 1.971 72 L HA -0.209 4.129 4.340 -0.004 0.000 0.215 72 L C 2.386 179.205 176.870 -0.085 0.000 1.072 72 L CA 1.783 56.582 54.840 -0.069 0.000 0.758 72 L CB -0.890 41.147 42.059 -0.038 0.000 0.889 72 L HN 0.109 nan 8.230 nan 0.000 0.433 73 R N -0.816 119.548 120.500 -0.227 0.000 2.113 73 R HA -0.214 4.124 4.340 -0.004 0.000 0.244 73 R C 2.108 178.431 176.300 0.039 0.000 1.142 73 R CA 1.642 57.639 56.100 -0.172 0.000 0.953 73 R CB -1.247 28.765 30.300 -0.479 0.000 0.860 73 R HN 0.320 nan 8.270 nan 0.000 0.438 74 L N 1.093 122.309 121.223 -0.010 0.000 1.976 74 L HA -0.123 4.215 4.340 -0.004 0.000 0.209 74 L C 2.359 179.205 176.870 -0.041 0.000 1.071 74 L CA 1.538 56.306 54.840 -0.120 0.000 0.746 74 L CB -1.071 40.937 42.059 -0.086 0.000 0.890 74 L HN 0.122 nan 8.230 nan 0.000 0.432 75 L N -0.488 120.732 121.223 -0.004 0.000 1.990 75 L HA -0.301 4.037 4.340 -0.004 0.000 0.213 75 L C 2.549 179.473 176.870 0.090 0.000 1.072 75 L CA 1.739 56.597 54.840 0.030 0.000 0.755 75 L CB -0.719 41.349 42.059 0.015 0.000 0.889 75 L HN 0.266 nan 8.230 nan 0.000 0.432 76 K N -1.138 119.335 120.400 0.121 0.000 2.228 76 K HA -0.264 4.053 4.320 -0.004 0.000 0.205 76 K C 1.992 178.715 176.600 0.204 0.000 1.045 76 K CA 1.405 57.814 56.287 0.204 0.000 0.931 76 K CB -0.382 32.244 32.500 0.210 0.000 0.727 76 K HN 0.472 nan 8.250 nan 0.000 0.458 77 H N -0.380 118.728 119.070 0.063 0.000 2.563 77 H HA 0.135 4.688 4.556 -0.004 0.000 0.264 77 H C -0.025 175.356 175.328 0.089 0.000 0.957 77 H CA -0.128 55.959 56.048 0.064 0.000 1.173 77 H CB 0.394 30.153 29.762 -0.005 0.000 1.420 77 H HN 0.022 nan 8.280 nan 0.000 0.551 78 M N 2.468 122.121 119.600 0.089 0.000 2.383 78 M HA 0.042 4.520 4.480 -0.004 0.000 0.337 78 M C -0.344 175.966 176.300 0.017 0.000 1.422 78 M CA 0.119 55.477 55.300 0.096 0.000 1.333 78 M CB 0.221 32.857 32.600 0.059 0.000 1.488 78 M HN -0.105 nan 8.290 nan 0.000 0.454 79 K N 3.796 124.197 120.400 0.002 0.000 2.540 79 K HA 0.344 4.662 4.320 -0.004 0.000 0.218 79 K C -1.879 174.501 176.600 -0.365 0.000 1.017 79 K CA -0.214 56.004 56.287 -0.115 0.000 1.029 79 K CB 0.148 32.623 32.500 -0.042 0.000 1.348 79 K HN 0.655 nan 8.250 nan 0.000 0.508 80 H N 1.591 120.327 119.070 -0.558 0.000 3.046 80 H HA 0.188 4.742 4.556 -0.004 0.000 0.361 80 H C -0.320 174.787 175.328 -0.369 0.000 1.235 80 H CA -0.344 55.317 56.048 -0.644 0.000 1.146 80 H CB 1.842 30.908 29.762 -1.161 0.000 1.859 80 H HN 0.615 nan 8.280 nan 0.000 0.548 81 E N 1.324 121.190 120.200 -0.556 0.000 2.427 81 E HA -0.047 4.301 4.350 -0.004 0.000 0.196 81 E C 0.158 176.677 176.600 -0.135 0.000 1.028 81 E CA 0.597 56.819 56.400 -0.297 0.000 0.864 81 E CB 0.243 29.762 29.700 -0.303 0.000 0.813 81 E HN 0.456 nan 8.360 nan 0.000 0.514 82 N N 0.465 119.226 118.700 0.102 0.000 2.204 82 N HA 0.119 4.857 4.740 -0.004 0.000 0.219 82 N C -1.247 174.226 175.510 -0.062 0.000 1.151 82 N CA -0.198 52.859 53.050 0.013 0.000 0.867 82 N CB 1.450 39.937 38.487 0.001 0.000 1.043 82 N HN -0.127 nan 8.380 nan 0.000 0.516 83 V N 1.303 121.179 119.914 -0.062 0.000 2.638 83 V HA 0.287 4.405 4.120 -0.004 0.000 0.306 83 V C 0.162 176.202 176.094 -0.090 0.000 1.052 83 V CA -1.000 61.242 62.300 -0.097 0.000 0.885 83 V CB 2.534 34.285 31.823 -0.120 0.000 0.999 83 V HN 0.167 nan 8.190 nan 0.000 0.424 84 I N 3.666 124.194 120.570 -0.070 0.000 2.919 84 I HA 0.108 4.276 4.170 -0.004 0.000 0.299 84 I C 1.042 177.134 176.117 -0.042 0.000 1.221 84 I CA 0.851 62.116 61.300 -0.057 0.000 1.424 84 I CB 0.267 38.249 38.000 -0.030 0.000 1.358 84 I HN 0.851 nan 8.210 nan 0.000 0.551 85 G N 7.406 116.175 108.800 -0.052 0.000 2.348 85 G HA2 0.415 4.373 3.960 -0.004 0.000 0.312 85 G HA3 0.415 4.373 3.960 -0.004 0.000 0.312 85 G C -0.861 174.076 174.900 0.062 0.000 1.126 85 G CA -0.724 44.371 45.100 -0.009 0.000 0.865 85 G HN 0.552 nan 8.290 nan 0.000 0.474 86 L N 3.288 124.571 121.223 0.099 0.000 2.342 86 L HA 0.308 4.646 4.340 -0.004 0.000 0.285 86 L C 1.077 178.090 176.870 0.238 0.000 1.095 86 L CA -0.105 54.810 54.840 0.126 0.000 0.843 86 L CB 0.412 42.534 42.059 0.104 0.000 1.201 86 L HN 0.550 nan 8.230 nan 0.000 0.445 87 L N 2.793 124.145 121.223 0.214 0.000 2.131 87 L HA 0.195 4.533 4.340 -0.004 0.000 0.206 87 L C 0.030 177.132 176.870 0.387 0.000 1.087 87 L CA 0.596 55.608 54.840 0.287 0.000 0.767 87 L CB -0.084 42.109 42.059 0.223 0.000 0.917 87 L HN 0.691 nan 8.230 nan 0.000 0.441 88 D N -1.564 118.936 120.400 0.166 0.000 2.747 88 D HA 0.235 4.873 4.640 -0.004 0.000 0.218 88 D C -1.622 174.546 176.300 -0.221 0.000 1.230 88 D CA -0.238 53.800 54.000 0.063 0.000 0.774 88 D CB 1.939 42.968 40.800 0.382 0.000 1.667 88 D HN -0.247 nan 8.370 nan 0.000 0.499 89 V N 4.451 124.045 119.914 -0.533 0.000 2.495 89 V HA 0.943 5.060 4.120 -0.004 0.000 0.298 89 V C -1.368 174.738 176.094 0.019 0.000 1.031 89 V CA -0.365 61.741 62.300 -0.322 0.000 0.871 89 V CB 0.923 32.485 31.823 -0.435 0.000 0.988 89 V HN 0.494 nan 8.190 nan 0.000 0.432 90 F N 2.728 122.743 119.950 0.108 0.000 2.645 90 F HA 0.881 5.406 4.527 -0.004 0.000 0.310 90 F C -0.746 175.251 175.800 0.329 0.000 1.102 90 F CA -0.711 57.412 58.000 0.205 0.000 0.952 90 F CB 1.815 40.933 39.000 0.197 0.000 1.326 90 F HN 0.545 nan 8.300 nan 0.000 0.456 91 T N 1.969 116.911 114.554 0.647 0.000 2.971 91 T HA 0.454 4.801 4.350 -0.004 0.000 0.304 91 T C -2.319 172.653 174.700 0.454 0.000 1.038 91 T CA -1.757 60.672 62.100 0.548 0.000 1.007 91 T CB 1.843 71.020 68.868 0.515 0.000 1.055 91 T HN 0.529 nan 8.240 nan 0.000 0.451 92 P HA 0.116 nan 4.420 nan 0.000 0.228 92 P C 0.329 177.584 177.300 -0.075 0.000 1.151 92 P CA 0.213 63.008 63.100 -0.507 0.000 0.770 92 P CB -0.120 31.303 31.700 -0.462 0.000 0.786 93 A N 0.846 123.746 122.820 0.133 0.000 2.401 93 A HA 0.229 4.547 4.320 -0.004 0.000 0.259 93 A C 1.372 179.059 177.584 0.172 0.000 1.103 93 A CA -0.353 51.771 52.037 0.146 0.000 0.789 93 A CB 0.394 19.516 19.000 0.204 0.000 1.035 93 A HN -0.014 nan 8.150 nan 0.000 0.491 94 R N 1.080 121.661 120.500 0.136 0.000 2.265 94 R HA 0.097 4.435 4.340 -0.004 0.000 0.194 94 R C 0.220 176.622 176.300 0.171 0.000 0.931 94 R CA 0.992 57.187 56.100 0.158 0.000 1.032 94 R CB -0.146 30.227 30.300 0.122 0.000 0.980 94 R HN 0.796 nan 8.270 nan 0.000 0.497 95 S N -0.455 115.312 115.700 0.111 0.000 2.627 95 S HA 0.237 4.704 4.470 -0.004 0.000 0.283 95 S C 0.488 174.970 174.600 -0.196 0.000 1.127 95 S CA -0.895 57.356 58.200 0.085 0.000 0.863 95 S CB 1.896 65.130 63.200 0.057 0.000 1.121 95 S HN 0.012 nan 8.310 nan 0.000 0.479 96 L N 0.895 121.935 121.223 -0.304 0.000 2.191 96 L HA 0.107 4.445 4.340 -0.004 0.000 0.212 96 L C 1.979 178.711 176.870 -0.231 0.000 1.103 96 L CA 1.970 56.400 54.840 -0.684 0.000 0.769 96 L CB -1.141 40.789 42.059 -0.216 0.000 0.908 96 L HN 0.828 nan 8.230 nan 0.000 0.438 97 E N 0.671 120.813 120.200 -0.097 0.000 2.077 97 E HA -0.204 4.144 4.350 -0.004 0.000 0.193 97 E C 1.393 177.979 176.600 -0.023 0.000 0.989 97 E CA 1.655 58.031 56.400 -0.040 0.000 0.800 97 E CB -0.213 29.480 29.700 -0.012 0.000 0.746 97 E HN 0.788 nan 8.360 nan 0.000 0.452 98 E N -0.203 119.991 120.200 -0.011 0.000 2.411 98 E HA 0.086 4.434 4.350 -0.004 0.000 0.204 98 E C -0.558 176.090 176.600 0.080 0.000 1.059 98 E CA -0.377 56.036 56.400 0.023 0.000 1.112 98 E CB -0.148 29.569 29.700 0.029 0.000 1.168 98 E HN 0.003 nan 8.360 nan 0.000 0.445 99 F N 2.211 122.064 119.950 -0.163 0.000 2.405 99 F HA 0.365 4.890 4.527 -0.003 0.000 0.358 99 F C 0.098 175.915 175.800 0.028 0.000 1.151 99 F CA -1.197 56.714 58.000 -0.148 0.000 1.161 99 F CB 0.357 39.097 39.000 -0.433 0.000 1.245 99 F HN -0.067 nan 8.300 nan 0.000 0.545 100 N N 2.869 121.544 118.700 -0.041 0.000 2.075 100 N HA 0.047 4.784 4.740 -0.004 0.000 0.226 100 N C -1.030 174.388 175.510 -0.154 0.000 1.343 100 N CA 0.035 53.043 53.050 -0.070 0.000 0.881 100 N CB 0.534 39.007 38.487 -0.024 0.000 1.100 100 N HN 0.446 nan 8.380 nan 0.000 0.495 101 D N -0.085 120.267 120.400 -0.081 0.000 2.575 101 D HA 0.467 5.104 4.640 -0.004 0.000 0.236 101 D C -0.859 175.469 176.300 0.046 0.000 1.075 101 D CA -0.509 53.418 54.000 -0.121 0.000 0.860 101 D CB 3.115 43.912 40.800 -0.005 0.000 1.475 101 D HN -0.139 nan 8.370 nan 0.000 0.474 102 V N -0.031 119.773 119.914 -0.183 0.000 2.888 102 V HA 0.722 4.840 4.120 -0.004 0.000 0.309 102 V C -1.964 173.909 176.094 -0.369 0.000 1.114 102 V CA -0.504 61.782 62.300 -0.023 0.000 0.940 102 V CB 1.363 33.238 31.823 0.087 0.000 1.021 102 V HN 0.446 nan 8.190 nan 0.000 0.426 103 Y N 4.494 124.510 120.300 -0.472 0.000 2.462 103 Y HA 0.854 5.402 4.550 -0.003 0.000 0.346 103 Y C -0.397 175.157 175.900 -0.577 0.000 0.976 103 Y CA -1.186 56.509 58.100 -0.675 0.000 1.044 103 Y CB 2.214 39.874 38.460 -1.333 0.000 1.230 103 Y HN 0.680 nan 8.280 nan 0.000 0.455 104 L N 3.179 124.266 121.223 -0.227 0.000 2.381 104 L HA 0.758 5.095 4.340 -0.004 0.000 0.274 104 L C -1.030 175.791 176.870 -0.082 0.000 0.988 104 L CA -0.743 54.001 54.840 -0.161 0.000 0.824 104 L CB 1.903 43.892 42.059 -0.118 0.000 1.263 104 L HN 0.335 nan 8.230 nan 0.000 0.410 105 V N 0.720 120.598 119.914 -0.059 0.000 2.513 105 V HA 0.867 4.985 4.120 -0.004 0.000 0.299 105 V C 0.164 176.279 176.094 0.036 0.000 1.035 105 V CA -0.468 61.820 62.300 -0.020 0.000 0.889 105 V CB 1.591 33.379 31.823 -0.059 0.000 0.988 105 V HN 0.882 nan 8.190 nan 0.000 0.440 106 T N -0.213 114.374 114.554 0.055 0.000 2.838 106 T HA 0.509 4.857 4.350 -0.004 0.000 0.292 106 T C -0.348 174.442 174.700 0.150 0.000 1.113 106 T CA -0.771 61.400 62.100 0.118 0.000 1.008 106 T CB 1.382 70.301 68.868 0.085 0.000 1.259 106 T HN 0.641 nan 8.240 nan 0.000 0.520 107 H N -0.174 118.906 119.070 0.016 0.000 2.757 107 H HA 0.272 4.825 4.556 -0.004 0.000 0.370 107 H C -0.262 175.073 175.328 0.012 0.000 1.172 107 H CA -0.377 55.678 56.048 0.011 0.000 1.426 107 H CB 0.774 30.540 29.762 0.007 0.000 1.438 107 H HN 0.347 nan 8.280 nan 0.000 0.612 108 L N 3.505 124.798 121.223 0.117 0.000 2.292 108 L HA 0.147 4.485 4.340 -0.004 0.000 0.284 108 L C -0.046 176.876 176.870 0.087 0.000 1.065 108 L CA -0.691 54.197 54.840 0.081 0.000 0.806 108 L CB 0.764 42.859 42.059 0.060 0.000 1.175 108 L HN 0.472 nan 8.230 nan 0.000 0.431 109 M N 2.433 122.071 119.600 0.064 0.000 2.267 109 M HA 0.247 4.725 4.480 -0.004 0.000 0.303 109 M C 1.298 177.625 176.300 0.046 0.000 1.164 109 M CA -0.222 55.108 55.300 0.050 0.000 1.060 109 M CB 0.496 33.111 32.600 0.025 0.000 1.455 109 M HN 0.644 nan 8.290 nan 0.000 0.483 110 G N 0.532 109.357 108.800 0.042 0.000 2.414 110 G HA2 0.290 4.248 3.960 -0.004 0.000 0.215 110 G HA3 0.290 4.248 3.960 -0.004 0.000 0.215 110 G C 0.242 175.163 174.900 0.035 0.000 1.188 110 G CA 0.947 46.072 45.100 0.043 0.000 0.783 110 G HN 0.926 nan 8.290 nan 0.000 0.537 111 A N -0.727 122.109 122.820 0.027 0.000 2.522 111 A HA 0.504 4.822 4.320 -0.004 0.000 0.291 111 A C -1.358 176.231 177.584 0.008 0.000 1.039 111 A CA -0.134 51.915 52.037 0.020 0.000 0.643 111 A CB 0.236 19.252 19.000 0.026 0.000 1.310 111 A HN 0.223 nan 8.150 nan 0.000 0.436 112 D N -0.360 120.041 120.400 0.001 0.000 2.447 112 D HA 0.350 4.988 4.640 -0.004 0.000 0.265 112 D C 0.769 177.061 176.300 -0.012 0.000 1.250 112 D CA -0.410 53.581 54.000 -0.015 0.000 1.046 112 D CB 0.695 41.483 40.800 -0.021 0.000 1.095 112 D HN 0.332 nan 8.370 nan 0.000 0.555 113 L N -0.011 121.193 121.223 -0.032 0.000 2.477 113 L HA 0.033 4.371 4.340 -0.004 0.000 0.220 113 L C 2.079 178.945 176.870 -0.005 0.000 1.106 113 L CA 0.528 55.354 54.840 -0.023 0.000 0.851 113 L CB -0.643 41.381 42.059 -0.058 0.000 0.994 113 L HN 0.490 nan 8.230 nan 0.000 0.462 114 N N 0.079 118.771 118.700 -0.013 0.000 2.013 114 N HA -0.313 4.425 4.740 -0.004 0.000 0.195 114 N C 1.715 177.242 175.510 0.029 0.000 1.051 114 N CA 1.785 54.841 53.050 0.010 0.000 0.851 114 N CB -0.090 38.396 38.487 -0.002 0.000 1.044 114 N HN 0.511 nan 8.380 nan 0.000 0.422 115 N N 0.645 119.357 118.700 0.021 0.000 2.120 115 N HA -0.121 4.617 4.740 -0.004 0.000 0.188 115 N C 1.890 177.421 175.510 0.035 0.000 1.024 115 N CA 1.203 54.269 53.050 0.027 0.000 0.852 115 N CB -0.329 38.170 38.487 0.020 0.000 1.003 115 N HN 0.347 nan 8.380 nan 0.000 0.424 116 I N 0.172 120.765 120.570 0.038 0.000 2.290 116 I HA -0.284 3.884 4.170 -0.004 0.000 0.253 116 I C 1.532 177.683 176.117 0.056 0.000 1.112 116 I CA 1.236 62.568 61.300 0.054 0.000 1.377 116 I CB -0.262 37.782 38.000 0.073 0.000 1.060 116 I HN 0.220 nan 8.210 nan 0.000 0.428 117 V N -0.811 119.135 119.914 0.054 0.000 2.685 117 V HA -0.065 4.053 4.120 -0.004 0.000 0.244 117 V C 2.299 178.423 176.094 0.051 0.000 1.054 117 V CA 0.874 63.208 62.300 0.057 0.000 1.076 117 V CB -0.584 31.277 31.823 0.065 0.000 0.725 117 V HN 0.162 nan 8.190 nan 0.000 0.467 118 K N 1.493 121.924 120.400 0.052 0.000 2.074 118 K HA -0.199 4.119 4.320 -0.004 0.000 0.209 118 K C 2.312 178.934 176.600 0.037 0.000 1.048 118 K CA 1.887 58.203 56.287 0.048 0.000 0.926 118 K CB -1.520 31.007 32.500 0.046 0.000 0.713 118 K HN 0.801 nan 8.250 nan 0.000 0.444 119 C N 0.172 119.491 119.300 0.033 0.000 2.425 119 C HA -0.044 4.414 4.460 -0.004 0.000 0.277 119 C C 1.194 176.197 174.990 0.023 0.000 1.280 119 C CA 1.000 60.033 59.018 0.025 0.000 1.744 119 C CB -0.996 26.758 27.740 0.022 0.000 1.989 119 C HN 0.655 nan 8.230 nan 0.000 0.491 120 Q N 0.191 120.007 119.800 0.027 0.000 2.910 120 Q HA 0.173 4.510 4.340 -0.004 0.000 0.329 120 Q C -1.616 174.403 176.000 0.032 0.000 0.763 120 Q CA -0.780 55.038 55.803 0.025 0.000 0.998 120 Q CB -0.068 28.678 28.738 0.015 0.000 1.329 120 Q HN 0.528 nan 8.270 nan 0.000 0.483 121 K N 1.543 121.960 120.400 0.029 0.000 2.235 121 K HA 0.572 4.890 4.320 -0.004 0.000 0.266 121 K C -0.795 175.828 176.600 0.038 0.000 0.980 121 K CA -0.744 55.566 56.287 0.039 0.000 0.849 121 K CB 0.872 33.394 32.500 0.036 0.000 1.098 121 K HN 0.447 nan 8.250 nan 0.000 0.445 122 L N 1.413 122.674 121.223 0.064 0.000 2.479 122 L HA 0.325 4.663 4.340 -0.004 0.000 0.248 122 L C 0.381 177.299 176.870 0.080 0.000 1.205 122 L CA -0.724 54.155 54.840 0.066 0.000 0.817 122 L CB -0.074 42.109 42.059 0.207 0.000 1.162 122 L HN 0.662 nan 8.230 nan 0.000 0.486 123 T N -1.906 112.689 114.554 0.070 0.000 2.802 123 T HA -0.019 4.329 4.350 -0.004 0.000 0.305 123 T C 0.790 175.584 174.700 0.157 0.000 1.053 123 T CA -0.229 61.928 62.100 0.095 0.000 1.058 123 T CB 0.719 69.633 68.868 0.078 0.000 0.988 123 T HN 0.749 nan 8.240 nan 0.000 0.539 124 D N 0.566 121.043 120.400 0.129 0.000 2.103 124 D HA -0.113 4.525 4.640 -0.004 0.000 0.199 124 D C 1.186 177.574 176.300 0.147 0.000 0.978 124 D CA 1.288 55.378 54.000 0.150 0.000 0.829 124 D CB -0.189 40.688 40.800 0.127 0.000 0.981 124 D HN 0.608 nan 8.370 nan 0.000 0.464 125 D N -1.158 119.318 120.400 0.126 0.000 2.309 125 D HA -0.129 4.508 4.640 -0.004 0.000 0.212 125 D C 1.845 178.281 176.300 0.226 0.000 0.968 125 D CA 0.690 54.771 54.000 0.136 0.000 0.882 125 D CB -0.216 40.644 40.800 0.100 0.000 0.918 125 D HN 0.427 nan 8.370 nan 0.000 0.503 126 H N -0.093 119.052 119.070 0.125 0.000 2.465 126 H HA 0.097 4.650 4.556 -0.004 0.000 0.289 126 H C 1.745 177.169 175.328 0.160 0.000 1.022 126 H CA 0.461 56.599 56.048 0.151 0.000 1.340 126 H CB 0.511 30.339 29.762 0.110 0.000 1.437 126 H HN 0.024 nan 8.280 nan 0.000 0.539 127 V N 1.031 121.066 119.914 0.202 0.000 2.488 127 V HA -0.202 3.915 4.120 -0.004 0.000 0.246 127 V C 2.249 178.471 176.094 0.213 0.000 1.046 127 V CA 1.404 63.807 62.300 0.172 0.000 1.053 127 V CB -0.270 31.676 31.823 0.205 0.000 0.679 127 V HN 0.412 nan 8.190 nan 0.000 0.458 128 Q N -0.956 118.964 119.800 0.199 0.000 2.084 128 Q HA -0.208 4.130 4.340 -0.004 0.000 0.202 128 Q C 2.170 178.300 176.000 0.218 0.000 0.978 128 Q CA 1.900 57.836 55.803 0.222 0.000 0.844 128 Q CB -0.280 28.447 28.738 -0.018 0.000 0.898 128 Q HN 0.597 nan 8.270 nan 0.000 0.426 129 F N 1.064 120.874 119.950 -0.233 0.000 2.186 129 F HA -0.118 4.407 4.527 -0.004 0.000 0.299 129 F C 1.582 177.223 175.800 -0.265 0.000 1.090 129 F CA 1.076 58.745 58.000 -0.553 0.000 1.307 129 F CB -0.136 38.583 39.000 -0.468 0.000 1.019 129 F HN -0.026 nan 8.300 nan 0.000 0.489 130 L N -0.850 120.237 121.223 -0.225 0.000 2.007 130 L HA -0.194 4.144 4.340 -0.004 0.000 0.205 130 L C 2.406 179.170 176.870 -0.176 0.000 1.073 130 L CA 0.599 55.275 54.840 -0.273 0.000 0.744 130 L CB -0.837 41.118 42.059 -0.173 0.000 0.898 130 L HN -0.028 nan 8.230 nan 0.000 0.435 131 I N -0.405 120.172 120.570 0.011 0.000 2.248 131 I HA -0.337 3.831 4.170 -0.004 0.000 0.248 131 I C 2.475 178.478 176.117 -0.190 0.000 1.107 131 I CA 1.499 62.832 61.300 0.054 0.000 1.373 131 I CB -1.247 36.958 38.000 0.342 0.000 1.055 131 I HN 0.242 nan 8.210 nan 0.000 0.418 132 Y N 1.783 121.829 120.300 -0.423 0.000 2.145 132 Y HA -0.261 4.287 4.550 -0.004 0.000 0.286 132 Y C 2.646 178.265 175.900 -0.468 0.000 1.145 132 Y CA 1.855 59.486 58.100 -0.782 0.000 1.148 132 Y CB -0.404 37.733 38.460 -0.538 0.000 0.981 132 Y HN 0.253 nan 8.280 nan 0.000 0.507 133 Q N -0.001 119.533 119.800 -0.442 0.000 2.124 133 Q HA -0.170 4.168 4.340 -0.004 0.000 0.202 133 Q C 2.316 178.071 176.000 -0.408 0.000 0.977 133 Q CA 2.014 57.539 55.803 -0.462 0.000 0.850 133 Q CB -0.165 28.282 28.738 -0.484 0.000 0.901 133 Q HN 0.586 nan 8.270 nan 0.000 0.429 134 I N 0.486 120.840 120.570 -0.359 0.000 2.202 134 I HA -0.274 3.894 4.170 -0.004 0.000 0.242 134 I C 2.190 178.106 176.117 -0.334 0.000 1.091 134 I CA 1.043 62.162 61.300 -0.303 0.000 1.368 134 I CB -0.300 37.557 38.000 -0.239 0.000 1.058 134 I HN 0.212 nan 8.210 nan 0.000 0.410 135 L N 0.212 121.207 121.223 -0.380 0.000 2.083 135 L HA -0.196 4.142 4.340 -0.004 0.000 0.209 135 L C 2.783 179.413 176.870 -0.400 0.000 1.083 135 L CA 1.253 55.870 54.840 -0.371 0.000 0.752 135 L CB -0.551 41.264 42.059 -0.407 0.000 0.899 135 L HN 0.220 nan 8.230 nan 0.000 0.433 136 R N -0.071 120.125 120.500 -0.506 0.000 2.081 136 R HA -0.123 4.215 4.340 -0.004 0.000 0.235 136 R C 2.307 178.386 176.300 -0.368 0.000 1.131 136 R CA 1.361 57.217 56.100 -0.407 0.000 0.960 136 R CB -0.446 29.577 30.300 -0.462 0.000 0.856 136 R HN 0.409 nan 8.270 nan 0.000 0.436 137 G N 0.441 108.997 108.800 -0.406 0.000 2.422 137 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.218 137 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.218 137 G C 1.378 176.042 174.900 -0.394 0.000 1.140 137 G CA 0.301 45.088 45.100 -0.521 0.000 0.775 137 G HN 0.182 nan 8.290 nan 0.000 0.545 138 L N -0.192 120.798 121.223 -0.387 0.000 2.217 138 L HA 0.036 4.374 4.340 -0.004 0.000 0.211 138 L C 2.829 179.417 176.870 -0.470 0.000 1.107 138 L CA 0.754 55.272 54.840 -0.537 0.000 0.783 138 L CB -0.281 41.408 42.059 -0.617 0.000 0.919 138 L HN 0.163 nan 8.230 nan 0.000 0.442 139 K N 0.018 120.255 120.400 -0.272 0.000 2.026 139 K HA -0.243 4.075 4.320 -0.004 0.000 0.208 139 K C 2.226 178.792 176.600 -0.056 0.000 1.048 139 K CA 1.699 57.917 56.287 -0.114 0.000 0.929 139 K CB -0.270 32.191 32.500 -0.065 0.000 0.713 139 K HN 0.128 nan 8.250 nan 0.000 0.439 140 Y N 1.933 122.082 120.300 -0.250 0.000 2.014 140 Y HA -0.293 4.255 4.550 -0.004 0.000 0.270 140 Y C 2.230 178.062 175.900 -0.113 0.000 1.145 140 Y CA 2.055 60.032 58.100 -0.205 0.000 1.106 140 Y CB -0.598 37.586 38.460 -0.461 0.000 0.968 140 Y HN 0.088 nan 8.280 nan 0.000 0.484 141 I N -0.060 120.512 120.570 0.003 0.000 2.087 141 I HA -0.484 3.684 4.170 -0.004 0.000 0.240 141 I C 2.260 178.416 176.117 0.067 0.000 1.054 141 I CA 2.474 63.778 61.300 0.006 0.000 1.311 141 I CB -0.667 37.367 38.000 0.055 0.000 1.024 141 I HN 0.486 nan 8.210 nan 0.000 0.402 142 H N 0.065 119.111 119.070 -0.041 0.000 2.426 142 H HA -0.162 4.392 4.556 -0.004 0.000 0.298 142 H C 2.531 177.840 175.328 -0.032 0.000 1.107 142 H CA 1.270 57.307 56.048 -0.018 0.000 1.298 142 H CB -0.024 29.737 29.762 -0.001 0.000 1.377 142 H HN 0.542 nan 8.280 nan 0.000 0.519 143 S N 0.710 116.442 115.700 0.053 0.000 2.419 143 S HA -0.048 4.420 4.470 -0.004 0.000 0.233 143 S C 1.859 176.448 174.600 -0.019 0.000 1.016 143 S CA 0.690 58.889 58.200 -0.003 0.000 0.974 143 S CB 0.080 63.252 63.200 -0.047 0.000 0.786 143 S HN 0.384 nan 8.310 nan 0.000 0.492 144 A N 0.958 123.753 122.820 -0.042 0.000 2.684 144 A HA 0.409 4.727 4.320 -0.004 0.000 0.288 144 A C 0.084 177.716 177.584 0.080 0.000 1.337 144 A CA -0.053 51.996 52.037 0.020 0.000 0.946 144 A CB -0.470 18.535 19.000 0.009 0.000 1.093 144 A HN 0.333 nan 8.150 nan 0.000 0.543 145 D N -0.405 120.028 120.400 0.056 0.000 2.751 145 D HA -0.170 4.468 4.640 -0.004 0.000 0.233 145 D C -0.256 176.089 176.300 0.076 0.000 1.149 145 D CA 1.225 55.255 54.000 0.050 0.000 0.682 145 D CB -1.471 39.353 40.800 0.041 0.000 1.068 145 D HN 0.611 nan 8.370 nan 0.000 0.429 146 I N 0.578 121.200 120.570 0.086 0.000 2.378 146 I HA 0.382 4.550 4.170 -0.004 0.000 0.291 146 I C 0.587 176.784 176.117 0.132 0.000 0.992 146 I CA -0.831 60.527 61.300 0.097 0.000 1.154 146 I CB 1.420 39.453 38.000 0.054 0.000 1.315 146 I HN -0.183 nan 8.210 nan 0.000 0.448 147 I N 5.144 125.777 120.570 0.105 0.000 2.404 147 I HA 0.221 4.388 4.170 -0.004 0.000 0.293 147 I C 1.179 177.376 176.117 0.135 0.000 0.992 147 I CA -0.505 60.875 61.300 0.134 0.000 1.149 147 I CB 1.701 39.779 38.000 0.130 0.000 1.315 147 I HN 0.639 nan 8.210 nan 0.000 0.446 148 H N 6.117 125.245 119.070 0.097 0.000 2.284 148 H HA 0.026 4.580 4.556 -0.004 0.000 0.304 148 H C 1.361 176.679 175.328 -0.017 0.000 1.069 148 H CA 1.880 57.933 56.048 0.008 0.000 1.327 148 H CB 0.403 30.156 29.762 -0.015 0.000 1.387 148 H HN 0.624 nan 8.280 nan 0.000 0.498 149 R N -0.359 120.255 120.500 0.190 0.000 3.977 149 R HA -0.151 4.187 4.340 -0.004 0.000 0.428 149 R C -0.329 176.035 176.300 0.106 0.000 1.079 149 R CA 1.232 57.373 56.100 0.069 0.000 1.269 149 R CB -1.114 29.165 30.300 -0.034 0.000 1.856 149 R HN 0.446 nan 8.270 nan 0.000 0.551 150 D N 0.272 120.867 120.400 0.325 0.000 2.620 150 D HA 0.163 4.801 4.640 -0.004 0.000 0.260 150 D C -0.155 176.241 176.300 0.159 0.000 1.367 150 D CA -0.191 53.949 54.000 0.234 0.000 0.805 150 D CB 0.319 41.166 40.800 0.078 0.000 1.096 150 D HN 0.157 nan 8.370 nan 0.000 0.488 151 L N 2.359 123.588 121.223 0.011 0.000 2.513 151 L HA 0.066 4.403 4.340 -0.004 0.000 0.272 151 L C 0.554 177.282 176.870 -0.236 0.000 1.187 151 L CA 0.949 55.643 54.840 -0.242 0.000 0.895 151 L CB 0.232 42.169 42.059 -0.202 0.000 1.147 151 L HN 0.009 nan 8.230 nan 0.000 0.483 152 K N 2.817 122.983 120.400 -0.390 0.000 2.625 152 K HA 0.347 4.665 4.320 -0.004 0.000 0.284 152 K C -2.810 173.507 176.600 -0.472 0.000 0.984 152 K CA -1.458 54.402 56.287 -0.712 0.000 0.865 152 K CB 1.471 33.670 32.500 -0.501 0.000 1.468 152 K HN -0.059 nan 8.250 nan 0.000 0.407 153 P HA -0.302 nan 4.420 nan 0.000 0.218 153 P C 1.358 178.570 177.300 -0.146 0.000 1.154 153 P CA 2.216 65.182 63.100 -0.222 0.000 0.872 153 P CB -0.035 31.595 31.700 -0.116 0.000 0.790 154 S N -2.008 113.615 115.700 -0.127 0.000 2.555 154 S HA -0.053 4.415 4.470 -0.004 0.000 0.230 154 S C 1.291 175.844 174.600 -0.078 0.000 0.978 154 S CA 0.748 58.902 58.200 -0.077 0.000 0.934 154 S CB -1.437 61.733 63.200 -0.051 0.000 0.766 154 S HN 0.227 nan 8.310 nan 0.000 0.533 155 N N 0.383 119.009 118.700 -0.123 0.000 2.238 155 N HA 0.380 5.117 4.740 -0.004 0.000 0.222 155 N C -1.124 174.298 175.510 -0.147 0.000 1.133 155 N CA -0.112 52.868 53.050 -0.116 0.000 0.854 155 N CB 0.480 38.893 38.487 -0.124 0.000 1.041 155 N HN 0.339 nan 8.380 nan 0.000 0.510 156 L N 1.254 122.395 121.223 -0.138 0.000 2.372 156 L HA 0.699 5.037 4.340 -0.004 0.000 0.274 156 L C -0.766 176.047 176.870 -0.094 0.000 0.988 156 L CA -0.704 54.054 54.840 -0.137 0.000 0.833 156 L CB 1.674 43.637 42.059 -0.159 0.000 1.236 156 L HN -0.058 nan 8.230 nan 0.000 0.410 157 A N 3.321 126.091 122.820 -0.083 0.000 2.356 157 A HA 0.905 5.222 4.320 -0.004 0.000 0.323 157 A C -0.657 176.891 177.584 -0.059 0.000 1.119 157 A CA -0.581 51.424 52.037 -0.053 0.000 0.790 157 A CB 1.940 20.921 19.000 -0.032 0.000 1.273 157 A HN 0.379 nan 8.150 nan 0.000 0.452 158 V N 1.342 121.237 119.914 -0.032 0.000 2.435 158 V HA 0.367 4.485 4.120 -0.004 0.000 0.290 158 V C 0.456 176.550 176.094 -0.001 0.000 1.030 158 V CA -1.263 61.021 62.300 -0.028 0.000 0.881 158 V CB 0.962 32.780 31.823 -0.010 0.000 0.983 158 V HN 0.894 nan 8.190 nan 0.000 0.445 159 N N 2.526 121.221 118.700 -0.008 0.000 2.146 159 N HA -0.118 4.620 4.740 -0.004 0.000 0.215 159 N C 1.489 177.027 175.510 0.047 0.000 1.313 159 N CA 0.809 53.868 53.050 0.016 0.000 0.877 159 N CB 0.276 38.771 38.487 0.013 0.000 1.076 159 N HN 0.973 nan 8.380 nan 0.000 0.437 160 E N 0.253 120.491 120.200 0.064 0.000 2.097 160 E HA -0.279 4.069 4.350 -0.004 0.000 0.196 160 E C 0.399 177.040 176.600 0.069 0.000 1.000 160 E CA 2.148 58.590 56.400 0.070 0.000 0.804 160 E CB -0.080 29.668 29.700 0.079 0.000 0.740 160 E HN 0.773 nan 8.360 nan 0.000 0.454 161 D N -0.657 119.786 120.400 0.072 0.000 2.306 161 D HA -0.062 4.576 4.640 -0.004 0.000 0.239 161 D C 1.156 177.520 176.300 0.107 0.000 1.105 161 D CA 0.715 54.766 54.000 0.084 0.000 0.950 161 D CB -0.250 40.601 40.800 0.085 0.000 1.036 161 D HN 0.158 nan 8.370 nan 0.000 0.428 162 C N 0.213 119.591 119.300 0.130 0.000 3.861 162 C HA 0.285 4.742 4.460 -0.004 0.000 0.356 162 C C -1.000 174.072 174.990 0.137 0.000 2.866 162 C CA -0.510 58.611 59.018 0.171 0.000 1.551 162 C CB -1.526 26.384 27.740 0.284 0.000 2.907 162 C HN 0.437 nan 8.230 nan 0.000 0.387 163 E N 1.411 121.637 120.200 0.044 0.000 2.200 163 E HA 0.531 4.879 4.350 -0.004 0.000 0.283 163 E C -0.467 176.053 176.600 -0.134 0.000 1.015 163 E CA -0.245 56.123 56.400 -0.054 0.000 0.819 163 E CB 0.844 30.530 29.700 -0.023 0.000 1.081 163 E HN 0.624 nan 8.360 nan 0.000 0.397 164 L N 4.240 125.316 121.223 -0.245 0.000 2.350 164 L HA 0.445 4.783 4.340 -0.004 0.000 0.275 164 L C -0.941 175.824 176.870 -0.175 0.000 1.099 164 L CA -0.329 54.377 54.840 -0.222 0.000 0.808 164 L CB 0.529 42.407 42.059 -0.302 0.000 1.149 164 L HN 0.475 nan 8.230 nan 0.000 0.442 165 K N 4.986 125.301 120.400 -0.142 0.000 2.471 165 K HA 0.518 4.836 4.320 -0.004 0.000 0.252 165 K C -1.137 175.390 176.600 -0.122 0.000 0.938 165 K CA -0.211 56.001 56.287 -0.124 0.000 0.796 165 K CB 1.741 34.181 32.500 -0.101 0.000 1.161 165 K HN 0.441 nan 8.250 nan 0.000 0.425 166 I N 5.721 126.214 120.570 -0.128 0.000 2.441 166 I HA 0.314 4.481 4.170 -0.004 0.000 0.287 166 I C 0.086 176.166 176.117 -0.063 0.000 1.049 166 I CA -0.491 60.733 61.300 -0.126 0.000 1.381 166 I CB 0.150 38.063 38.000 -0.144 0.000 1.409 166 I HN 0.469 nan 8.210 nan 0.000 0.523 167 L N 3.162 124.361 121.223 -0.040 0.000 2.223 167 L HA 0.865 5.203 4.340 -0.004 0.000 0.243 167 L C -1.222 175.680 176.870 0.053 0.000 1.105 167 L CA -0.844 53.993 54.840 -0.006 0.000 0.943 167 L CB 1.597 43.645 42.059 -0.020 0.000 1.542 167 L HN 0.273 nan 8.230 nan 0.000 0.437 168 D N -1.628 118.718 120.400 -0.090 0.000 2.596 168 D HA 0.505 5.142 4.640 -0.004 0.000 0.234 168 D C -0.724 175.382 176.300 -0.322 0.000 1.181 168 D CA -0.239 53.549 54.000 -0.354 0.000 0.856 168 D CB 1.736 42.020 40.800 -0.860 0.000 1.498 168 D HN 0.585 nan 8.370 nan 0.000 0.446 169 F N -0.744 119.218 119.950 0.019 0.000 3.084 169 F HA -0.123 4.402 4.527 -0.004 0.000 0.286 169 F C 1.061 176.875 175.800 0.024 0.000 0.855 169 F CA 0.559 58.576 58.000 0.028 0.000 1.091 169 F CB -2.092 36.915 39.000 0.012 0.000 1.177 169 F HN 0.329 nan 8.300 nan 0.000 0.542 170 G N 0.801 109.662 108.800 0.100 0.000 2.313 170 G HA2 0.362 4.320 3.960 -0.004 0.000 0.250 170 G HA3 0.362 4.320 3.960 -0.004 0.000 0.250 170 G C 0.168 175.102 174.900 0.058 0.000 1.281 170 G CA -0.356 44.781 45.100 0.061 0.000 0.917 170 G HN 0.109 nan 8.290 nan 0.000 0.501 183 V N 2.657 122.501 119.914 -0.117 0.000 2.389 183 V HA 0.628 4.746 4.120 -0.004 0.000 0.264 183 V C 0.715 176.500 176.094 -0.515 0.000 1.049 183 V CA -0.433 61.642 62.300 -0.375 0.000 0.932 183 V CB 0.878 32.667 31.823 -0.056 0.000 1.011 183 V HN 0.722 nan 8.190 nan 0.000 0.475 184 A N 3.874 126.013 122.820 -1.136 0.000 2.454 184 A HA 0.312 4.630 4.320 -0.004 0.000 0.260 184 A C 1.576 178.930 177.584 -0.383 0.000 1.106 184 A CA 0.567 52.133 52.037 -0.785 0.000 0.780 184 A CB 0.462 18.862 19.000 -1.000 0.000 1.044 184 A HN 0.980 nan 8.150 nan 0.000 0.498 185 T N 1.186 115.690 114.554 -0.083 0.000 2.962 185 T HA -0.171 4.177 4.350 -0.004 0.000 0.270 185 T C 1.794 176.601 174.700 0.178 0.000 1.088 185 T CA 1.573 63.749 62.100 0.125 0.000 1.127 185 T CB -0.345 68.574 68.868 0.084 0.000 0.883 185 T HN 0.729 nan 8.240 nan 0.000 0.493 186 R N -0.673 119.861 120.500 0.056 0.000 2.159 186 R HA -0.129 4.208 4.340 -0.004 0.000 0.237 186 R C 1.737 178.150 176.300 0.190 0.000 1.131 186 R CA 1.512 57.657 56.100 0.075 0.000 0.982 186 R CB -0.646 29.697 30.300 0.072 0.000 0.868 186 R HN 0.497 nan 8.270 nan 0.000 0.453 187 W N 0.390 121.673 121.300 -0.028 0.000 2.364 187 W HA -0.135 4.522 4.660 -0.005 0.000 0.281 187 W C 1.280 177.589 176.519 -0.351 0.000 1.219 187 W CA 0.702 57.899 57.345 -0.247 0.000 1.220 187 W CB -0.796 28.368 29.460 -0.495 0.000 1.127 187 W HN 0.218 nan 8.180 nan 0.000 0.556 188 Y N -1.133 119.390 120.300 0.372 0.000 2.444 188 Y HA 0.250 4.798 4.550 -0.004 0.000 0.249 188 Y C 1.315 177.407 175.900 0.320 0.000 1.134 188 Y CA -0.700 57.598 58.100 0.330 0.000 1.261 188 Y CB -0.569 38.017 38.460 0.210 0.000 1.143 188 Y HN -0.352 nan 8.280 nan 0.000 0.523 189 R N 2.010 122.666 120.500 0.260 0.000 2.489 189 R HA 0.416 4.754 4.340 -0.004 0.000 0.287 189 R C 0.297 176.490 176.300 -0.179 0.000 1.053 189 R CA 0.016 56.145 56.100 0.048 0.000 1.036 189 R CB 0.309 30.554 30.300 -0.092 0.000 0.966 189 R HN 0.234 nan 8.270 nan 0.000 0.432 190 A N 6.546 129.168 122.820 -0.330 0.000 2.466 190 A HA 0.169 4.486 4.320 -0.004 0.000 0.238 190 A C -1.535 175.499 177.584 -0.916 0.000 1.074 190 A CA -1.170 50.296 52.037 -0.951 0.000 0.774 190 A CB 0.035 18.755 19.000 -0.467 0.000 1.015 190 A HN 0.754 nan 8.150 nan 0.000 0.498 191 P HA -0.195 nan 4.420 nan 0.000 0.217 191 P C 1.094 177.720 177.300 -1.123 0.000 1.150 191 P CA 1.568 63.967 63.100 -1.169 0.000 0.832 191 P CB -0.013 30.877 31.700 -1.351 0.000 0.787 192 E N 1.206 120.976 120.200 -0.717 0.000 2.265 192 E HA -0.153 4.195 4.350 -0.004 0.000 0.196 192 E C 1.743 178.322 176.600 -0.034 0.000 0.996 192 E CA 1.086 57.426 56.400 -0.099 0.000 0.832 192 E CB -0.956 28.816 29.700 0.119 0.000 0.756 192 E HN 0.437 nan 8.360 nan 0.000 0.491 193 I N -3.534 116.896 120.570 -0.233 0.000 3.927 193 I HA 0.277 4.445 4.170 -0.004 0.000 0.332 193 I C 1.538 177.517 176.117 -0.230 0.000 1.485 193 I CA -0.335 60.848 61.300 -0.195 0.000 1.131 193 I CB 0.286 38.054 38.000 -0.386 0.000 1.092 193 I HN -0.181 nan 8.210 nan 0.000 0.410 194 M N 1.606 121.006 119.600 -0.332 0.000 2.495 194 M HA 0.269 4.747 4.480 -0.004 0.000 0.237 194 M C -0.376 175.765 176.300 -0.265 0.000 1.131 194 M CA 0.665 55.709 55.300 -0.427 0.000 1.032 194 M CB 0.280 32.538 32.600 -0.571 0.000 1.513 194 M HN 0.474 nan 8.290 nan 0.000 0.488 195 L N -2.695 118.495 121.223 -0.055 0.000 3.153 195 L HA 0.291 4.629 4.340 -0.004 0.000 0.354 195 L C 0.287 177.231 176.870 0.124 0.000 1.300 195 L CA -0.070 54.824 54.840 0.090 0.000 0.831 195 L CB -1.457 40.642 42.059 0.067 0.000 1.209 195 L HN 0.186 nan 8.230 nan 0.000 0.574 196 N N -1.435 117.330 118.700 0.107 0.000 2.927 196 N HA -0.335 4.403 4.740 -0.004 0.000 0.215 196 N C 1.126 176.739 175.510 0.172 0.000 0.868 196 N CA 1.594 54.713 53.050 0.116 0.000 1.075 196 N CB -0.646 37.891 38.487 0.084 0.000 0.989 196 N HN 0.472 nan 8.380 nan 0.000 0.609 197 W N 1.035 122.302 121.300 -0.056 0.000 2.022 197 W HA -0.391 4.266 4.660 -0.004 0.000 0.355 197 W C 1.442 177.934 176.519 -0.044 0.000 1.657 197 W CA 3.441 60.742 57.345 -0.072 0.000 1.857 197 W CB -0.546 28.842 29.460 -0.120 0.000 0.957 197 W HN 0.552 nan 8.180 nan 0.000 0.468 198 M N -3.854 115.846 119.600 0.166 0.000 3.355 198 M HA 0.098 4.576 4.480 -0.004 0.000 0.377 198 M C -0.628 175.735 176.300 0.106 0.000 1.356 198 M CA -0.233 55.112 55.300 0.075 0.000 0.904 198 M CB 0.050 32.617 32.600 -0.055 0.000 2.381 198 M HN 0.192 nan 8.290 nan 0.000 0.547 199 H N 0.823 119.940 119.070 0.078 0.000 2.972 199 H HA 0.499 5.053 4.556 -0.004 0.000 0.343 199 H C -1.274 174.133 175.328 0.132 0.000 1.054 199 H CA 0.662 56.739 56.048 0.047 0.000 1.412 199 H CB -0.145 29.609 29.762 -0.013 0.000 1.385 199 H HN 0.681 nan 8.280 nan 0.000 0.600 200 Y N 1.346 121.669 120.300 0.037 0.000 2.524 200 Y HA 0.439 4.987 4.550 -0.003 0.000 0.347 200 Y C -1.057 174.856 175.900 0.022 0.000 1.005 200 Y CA -1.455 56.640 58.100 -0.008 0.000 1.025 200 Y CB 1.282 39.730 38.460 -0.020 0.000 1.275 200 Y HN 0.984 nan 8.280 nan 0.000 0.460 201 N N 1.511 120.331 118.700 0.199 0.000 3.002 201 N HA 0.204 4.942 4.740 -0.004 0.000 0.331 201 N C -0.163 175.436 175.510 0.149 0.000 1.384 201 N CA -0.855 52.246 53.050 0.085 0.000 0.780 201 N CB 1.391 39.897 38.487 0.033 0.000 1.492 201 N HN 0.862 nan 8.380 nan 0.000 0.608 202 Q N -0.501 119.275 119.800 -0.040 0.000 2.364 202 Q HA -0.091 4.246 4.340 -0.004 0.000 0.209 202 Q C 1.438 177.403 176.000 -0.058 0.000 0.977 202 Q CA 1.848 57.501 55.803 -0.250 0.000 0.885 202 Q CB -0.707 27.555 28.738 -0.795 0.000 0.941 202 Q HN 0.789 nan 8.270 nan 0.000 0.464 203 T N -2.063 112.527 114.554 0.059 0.000 3.155 203 T HA -0.007 4.341 4.350 -0.004 0.000 0.264 203 T C 1.724 176.534 174.700 0.183 0.000 1.160 203 T CA 0.505 62.693 62.100 0.146 0.000 1.075 203 T CB -0.202 68.751 68.868 0.141 0.000 0.921 203 T HN 0.091 nan 8.240 nan 0.000 0.533 204 V N 1.991 121.992 119.914 0.146 0.000 2.490 204 V HA -0.137 3.981 4.120 -0.004 0.000 0.250 204 V C 2.393 178.597 176.094 0.184 0.000 1.061 204 V CA 1.854 64.223 62.300 0.116 0.000 1.064 204 V CB -0.438 31.388 31.823 0.005 0.000 0.670 204 V HN 0.497 nan 8.190 nan 0.000 0.461 205 D N -0.251 120.273 120.400 0.205 0.000 2.162 205 D HA -0.066 4.572 4.640 -0.004 0.000 0.203 205 D C 2.125 178.539 176.300 0.190 0.000 0.967 205 D CA 0.840 54.970 54.000 0.216 0.000 0.840 205 D CB -0.031 40.964 40.800 0.325 0.000 0.972 205 D HN 0.265 nan 8.370 nan 0.000 0.482 206 I N 0.774 121.473 120.570 0.215 0.000 2.163 206 I HA -0.238 3.930 4.170 -0.004 0.000 0.243 206 I C 2.405 178.619 176.117 0.163 0.000 1.085 206 I CA 0.767 62.161 61.300 0.156 0.000 1.347 206 I CB -1.275 36.818 38.000 0.155 0.000 1.044 206 I HN 0.279 nan 8.210 nan 0.000 0.408 207 W N 2.260 123.606 121.300 0.076 0.000 2.317 207 W HA -0.284 4.374 4.660 -0.004 0.000 0.318 207 W C 2.622 179.208 176.519 0.113 0.000 1.227 207 W CA 2.231 59.629 57.345 0.088 0.000 1.269 207 W CB -0.516 28.980 29.460 0.060 0.000 1.155 207 W HN 0.130 nan 8.180 nan 0.000 0.484 208 S N 0.794 116.707 115.700 0.354 0.000 2.365 208 S HA -0.229 4.239 4.470 -0.004 0.000 0.225 208 S C 1.880 176.549 174.600 0.114 0.000 1.039 208 S CA 1.956 60.324 58.200 0.280 0.000 1.033 208 S CB -0.952 62.373 63.200 0.209 0.000 0.887 208 S HN 0.158 nan 8.310 nan 0.000 0.447 209 V N 1.676 121.615 119.914 0.041 0.000 2.287 209 V HA -0.208 3.910 4.120 -0.004 0.000 0.248 209 V C 2.650 178.713 176.094 -0.052 0.000 1.053 209 V CA 2.070 64.358 62.300 -0.022 0.000 1.027 209 V CB -1.534 30.270 31.823 -0.032 0.000 0.646 209 V HN 0.617 nan 8.190 nan 0.000 0.447 210 G N -1.772 106.964 108.800 -0.107 0.000 2.462 210 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.220 210 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.220 210 G C 1.662 176.439 174.900 -0.205 0.000 1.121 210 G CA 1.294 46.279 45.100 -0.192 0.000 0.758 210 G HN 0.551 nan 8.290 nan 0.000 0.559 211 C N -0.174 119.046 119.300 -0.134 0.000 2.486 211 C HA 0.184 4.642 4.460 -0.004 0.000 0.279 211 C C 2.800 177.843 174.990 0.088 0.000 1.302 211 C CA 0.248 59.241 59.018 -0.041 0.000 1.720 211 C CB -0.773 27.069 27.740 0.169 0.000 2.030 211 C HN 0.469 nan 8.230 nan 0.000 0.490 212 I N 0.645 121.293 120.570 0.130 0.000 2.252 212 I HA -0.234 3.933 4.170 -0.004 0.000 0.245 212 I C 2.570 178.692 176.117 0.009 0.000 1.102 212 I CA 1.525 62.875 61.300 0.084 0.000 1.385 212 I CB -0.398 37.587 38.000 -0.026 0.000 1.064 212 I HN 0.328 nan 8.210 nan 0.000 0.414 213 M N 0.568 120.142 119.600 -0.044 0.000 2.117 213 M HA -0.226 4.252 4.480 -0.004 0.000 0.262 213 M C 2.372 178.597 176.300 -0.125 0.000 1.065 213 M CA 2.166 57.420 55.300 -0.076 0.000 1.114 213 M CB -0.125 32.408 32.600 -0.111 0.000 1.361 213 M HN 0.253 nan 8.290 nan 0.000 0.408 214 A N 0.141 122.853 122.820 -0.179 0.000 1.865 214 A HA -0.261 4.057 4.320 -0.004 0.000 0.217 214 A C 1.969 179.525 177.584 -0.047 0.000 1.191 214 A CA 2.161 54.078 52.037 -0.200 0.000 0.623 214 A CB -1.106 17.789 19.000 -0.175 0.000 0.826 214 A HN 0.709 nan 8.150 nan 0.000 0.444 215 E N -0.197 119.993 120.200 -0.016 0.000 2.070 215 E HA -0.204 4.144 4.350 -0.004 0.000 0.197 215 E C 1.920 178.540 176.600 0.033 0.000 1.004 215 E CA 1.422 57.837 56.400 0.026 0.000 0.805 215 E CB -0.258 29.496 29.700 0.090 0.000 0.744 215 E HN 0.616 nan 8.360 nan 0.000 0.451 216 L N 0.425 121.665 121.223 0.029 0.000 2.191 216 L HA -0.191 4.147 4.340 -0.004 0.000 0.212 216 L C 2.404 179.300 176.870 0.043 0.000 1.103 216 L CA 0.711 55.577 54.840 0.043 0.000 0.769 216 L CB -0.307 41.779 42.059 0.045 0.000 0.908 216 L HN 0.298 nan 8.230 nan 0.000 0.438 217 L N -0.895 120.336 121.223 0.013 0.000 2.202 217 L HA -0.075 4.263 4.340 -0.004 0.000 0.205 217 L C 2.598 179.495 176.870 0.044 0.000 1.083 217 L CA 1.525 56.374 54.840 0.015 0.000 0.790 217 L CB -0.355 41.667 42.059 -0.062 0.000 0.942 217 L HN 0.373 nan 8.230 nan 0.000 0.452 218 T N -4.727 109.857 114.554 0.051 0.000 3.015 218 T HA 0.233 4.581 4.350 -0.004 0.000 0.250 218 T C 1.516 176.232 174.700 0.027 0.000 1.057 218 T CA 0.698 62.830 62.100 0.054 0.000 1.066 218 T CB 0.924 69.835 68.868 0.072 0.000 0.959 218 T HN 0.390 nan 8.240 nan 0.000 0.488 219 G N 2.134 110.951 108.800 0.029 0.000 2.241 219 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.244 219 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.244 219 G C 0.179 175.091 174.900 0.019 0.000 0.998 219 G CA 0.034 45.151 45.100 0.028 0.000 0.621 219 G HN 0.774 nan 8.290 nan 0.000 0.519 220 R N 0.725 121.222 120.500 -0.004 0.000 2.664 220 R HA 0.586 4.924 4.340 -0.004 0.000 0.286 220 R C -0.384 175.877 176.300 -0.066 0.000 0.967 220 R CA -0.512 55.566 56.100 -0.037 0.000 0.933 220 R CB 0.354 30.611 30.300 -0.072 0.000 1.146 220 R HN 0.104 nan 8.270 nan 0.000 0.468 221 T N 2.863 117.355 114.554 -0.103 0.000 2.871 221 T HA -0.032 4.316 4.350 -0.004 0.000 0.296 221 T C 1.574 176.098 174.700 -0.294 0.000 0.998 221 T CA -0.135 61.853 62.100 -0.186 0.000 1.162 221 T CB 0.303 68.941 68.868 -0.382 0.000 0.947 221 T HN 0.399 nan 8.240 nan 0.000 0.536 222 L N 3.928 124.948 121.223 -0.338 0.000 2.017 222 L HA 0.142 4.480 4.340 -0.004 0.000 0.208 222 L C 0.180 176.637 176.870 -0.688 0.000 1.073 222 L CA 1.855 56.348 54.840 -0.577 0.000 0.745 222 L CB -0.236 41.367 42.059 -0.760 0.000 0.894 222 L HN 0.600 nan 8.230 nan 0.000 0.432 223 F N 0.857 120.631 119.950 -0.294 0.000 2.686 223 F HA 0.416 4.941 4.527 -0.004 0.000 0.365 223 F C -2.220 173.233 175.800 -0.577 0.000 1.196 223 F CA -2.630 55.187 58.000 -0.305 0.000 1.198 223 F CB 0.483 39.397 39.000 -0.144 0.000 1.454 223 F HN -0.006 nan 8.300 nan 0.000 0.539 224 P HA 0.204 nan 4.420 nan 0.000 0.214 224 P C 0.630 177.586 177.300 -0.573 0.000 1.849 224 P CA 0.025 62.340 63.100 -1.307 0.000 1.022 224 P CB 0.535 31.506 31.700 -1.213 0.000 1.912 225 G N 1.163 109.832 108.800 -0.219 0.000 2.554 225 G HA2 0.185 4.143 3.960 -0.004 0.000 0.238 225 G HA3 0.185 4.143 3.960 -0.004 0.000 0.238 225 G C 1.114 176.150 174.900 0.226 0.000 1.259 225 G CA -0.022 45.107 45.100 0.048 0.000 0.843 225 G HN 0.356 nan 8.290 nan 0.000 0.582 226 T N -2.244 112.405 114.554 0.159 0.000 3.037 226 T HA 0.176 4.523 4.350 -0.004 0.000 0.251 226 T C 0.451 175.247 174.700 0.160 0.000 1.079 226 T CA 0.930 63.138 62.100 0.180 0.000 1.067 226 T CB -0.093 68.840 68.868 0.108 0.000 0.948 226 T HN 0.702 nan 8.240 nan 0.000 0.496 227 D N -1.076 119.415 120.400 0.153 0.000 2.692 227 D HA 0.137 4.774 4.640 -0.004 0.000 0.303 227 D C 0.027 176.451 176.300 0.206 0.000 1.278 227 D CA -0.750 53.342 54.000 0.155 0.000 0.852 227 D CB 0.482 41.332 40.800 0.084 0.000 1.375 227 D HN 0.095 nan 8.370 nan 0.000 0.453 228 H N -0.665 118.407 119.070 0.002 0.000 2.387 228 H HA -0.068 4.486 4.556 -0.002 0.000 0.299 228 H C 1.662 176.961 175.328 -0.050 0.000 1.090 228 H CA 0.700 56.727 56.048 -0.036 0.000 1.332 228 H CB 0.359 30.088 29.762 -0.054 0.000 1.386 228 H HN 0.216 nan 8.280 nan 0.000 0.516 229 I N 0.935 121.572 120.570 0.111 0.000 2.163 229 I HA -0.212 3.956 4.170 -0.004 0.000 0.240 229 I C 2.296 178.451 176.117 0.064 0.000 1.081 229 I CA 1.243 62.589 61.300 0.077 0.000 1.353 229 I CB -1.049 37.006 38.000 0.092 0.000 1.054 229 I HN 0.218 nan 8.210 nan 0.000 0.407 230 D N 0.103 120.539 120.400 0.060 0.000 2.123 230 D HA -0.249 4.388 4.640 -0.004 0.000 0.196 230 D C 2.142 178.444 176.300 0.003 0.000 0.992 230 D CA 1.349 55.372 54.000 0.038 0.000 0.833 230 D CB 0.067 40.895 40.800 0.048 0.000 0.954 230 D HN 0.192 nan 8.370 nan 0.000 0.455 231 Q N -0.180 119.621 119.800 0.002 0.000 1.985 231 Q HA -0.151 4.186 4.340 -0.004 0.000 0.207 231 Q C 2.094 177.996 176.000 -0.163 0.000 0.996 231 Q CA 1.478 57.243 55.803 -0.062 0.000 0.851 231 Q CB -0.949 27.755 28.738 -0.057 0.000 0.921 231 Q HN 0.372 nan 8.270 nan 0.000 0.418 232 L N 1.114 122.233 121.223 -0.173 0.000 2.089 232 L HA -0.236 4.101 4.340 -0.004 0.000 0.213 232 L C 2.170 178.963 176.870 -0.129 0.000 1.079 232 L CA 2.499 57.214 54.840 -0.208 0.000 0.758 232 L CB -0.961 41.006 42.059 -0.154 0.000 0.891 232 L HN 0.438 nan 8.230 nan 0.000 0.433 233 K N -0.720 119.650 120.400 -0.050 0.000 2.026 233 K HA -0.182 4.135 4.320 -0.004 0.000 0.208 233 K C 2.119 178.687 176.600 -0.053 0.000 1.048 233 K CA 1.816 58.092 56.287 -0.019 0.000 0.929 233 K CB -0.317 32.191 32.500 0.014 0.000 0.713 233 K HN 0.461 nan 8.250 nan 0.000 0.439 234 L N 0.878 122.053 121.223 -0.080 0.000 2.083 234 L HA -0.180 4.158 4.340 -0.004 0.000 0.209 234 L C 2.486 179.252 176.870 -0.175 0.000 1.083 234 L CA 1.147 55.952 54.840 -0.059 0.000 0.752 234 L CB -0.361 41.689 42.059 -0.015 0.000 0.899 234 L HN 0.290 nan 8.230 nan 0.000 0.433 235 I N -0.392 119.915 120.570 -0.438 0.000 2.233 235 I HA -0.278 3.889 4.170 -0.004 0.000 0.243 235 I C 2.299 178.320 176.117 -0.159 0.000 1.093 235 I CA 1.105 62.035 61.300 -0.617 0.000 1.380 235 I CB -0.149 37.487 38.000 -0.607 0.000 1.067 235 I HN 0.180 nan 8.210 nan 0.000 0.413 236 L N 0.522 121.687 121.223 -0.096 0.000 2.456 236 L HA -0.148 4.190 4.340 -0.004 0.000 0.224 236 L C 2.616 179.506 176.870 0.034 0.000 1.148 236 L CA 0.778 55.620 54.840 0.003 0.000 0.825 236 L CB -0.521 41.549 42.059 0.017 0.000 0.937 236 L HN 0.273 nan 8.230 nan 0.000 0.450 237 R N 0.355 120.867 120.500 0.020 0.000 2.075 237 R HA -0.154 4.183 4.340 -0.004 0.000 0.226 237 R C 2.233 178.568 176.300 0.059 0.000 1.114 237 R CA 1.052 57.172 56.100 0.035 0.000 0.972 237 R CB -0.043 30.271 30.300 0.024 0.000 0.869 237 R HN 0.214 nan 8.270 nan 0.000 0.437 238 L N 0.582 121.869 121.223 0.106 0.000 2.022 238 L HA -0.035 4.303 4.340 -0.004 0.000 0.204 238 L C 2.126 179.093 176.870 0.161 0.000 1.076 238 L CA 1.803 56.704 54.840 0.102 0.000 0.749 238 L CB -0.500 41.663 42.059 0.172 0.000 0.903 238 L HN 0.137 nan 8.230 nan 0.000 0.439 239 V N -1.296 118.758 119.914 0.234 0.000 3.041 239 V HA 0.408 4.526 4.120 -0.004 0.000 0.260 239 V C 1.114 177.331 176.094 0.204 0.000 1.105 239 V CA 0.316 62.796 62.300 0.300 0.000 1.125 239 V CB -1.649 30.396 31.823 0.371 0.000 0.730 239 V HN 0.866 nan 8.190 nan 0.000 0.479 240 G N -0.422 108.464 108.800 0.143 0.000 2.758 240 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.686 240 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.686 240 G C -0.295 174.666 174.900 0.102 0.000 1.389 240 G CA -0.244 44.920 45.100 0.107 0.000 0.845 240 G HN 0.690 nan 8.290 nan 0.000 0.572 241 T N 2.041 116.644 114.554 0.083 0.000 2.906 241 T HA 0.433 4.780 4.350 -0.004 0.000 0.320 241 T C -1.607 173.155 174.700 0.103 0.000 1.088 241 T CA 0.154 62.307 62.100 0.089 0.000 1.120 241 T CB 0.156 69.064 68.868 0.065 0.000 1.000 241 T HN 0.523 nan 8.240 nan 0.000 0.550 242 P HA 0.193 nan 4.420 nan 0.000 0.263 242 P C 0.018 177.369 177.300 0.086 0.000 1.195 242 P CA -0.103 63.074 63.100 0.129 0.000 0.762 242 P CB 0.240 32.030 31.700 0.150 0.000 0.799 243 G N 2.356 111.205 108.800 0.081 0.000 2.594 243 G HA2 0.272 4.230 3.960 -0.004 0.000 0.243 243 G HA3 0.272 4.230 3.960 -0.004 0.000 0.243 243 G C 1.135 176.061 174.900 0.044 0.000 1.229 243 G CA -0.003 45.132 45.100 0.059 0.000 0.843 243 G HN 0.517 nan 8.290 nan 0.000 0.578 244 A N 0.381 123.221 122.820 0.033 0.000 2.178 244 A HA -0.010 4.307 4.320 -0.004 0.000 0.218 244 A C 2.036 179.632 177.584 0.020 0.000 1.157 244 A CA 1.965 54.015 52.037 0.022 0.000 0.689 244 A CB -0.251 18.759 19.000 0.017 0.000 0.787 244 A HN 0.810 nan 8.150 nan 0.000 0.465 245 E N -0.402 119.815 120.200 0.028 0.000 2.122 245 E HA -0.089 4.258 4.350 -0.004 0.000 0.190 245 E C 1.679 178.298 176.600 0.031 0.000 0.977 245 E CA 1.090 57.507 56.400 0.028 0.000 0.820 245 E CB -0.429 29.291 29.700 0.034 0.000 0.770 245 E HN 0.347 nan 8.360 nan 0.000 0.462 246 L N 0.052 121.299 121.223 0.040 0.000 2.109 246 L HA 0.090 4.427 4.340 -0.004 0.000 0.207 246 L C 1.808 178.680 176.870 0.003 0.000 1.086 246 L CA 1.329 56.194 54.840 0.042 0.000 0.760 246 L CB -0.453 41.654 42.059 0.078 0.000 0.910 246 L HN 0.240 nan 8.230 nan 0.000 0.437 247 L N -0.309 120.912 121.223 -0.004 0.000 2.265 247 L HA -0.153 4.185 4.340 -0.004 0.000 0.215 247 L C 2.359 179.209 176.870 -0.035 0.000 1.117 247 L CA 1.445 56.264 54.840 -0.035 0.000 0.782 247 L CB -0.772 41.276 42.059 -0.017 0.000 0.914 247 L HN 0.242 nan 8.230 nan 0.000 0.441 248 K N -0.291 120.101 120.400 -0.013 0.000 2.288 248 K HA -0.107 4.211 4.320 -0.004 0.000 0.201 248 K C 1.426 178.021 176.600 -0.009 0.000 1.048 248 K CA 0.890 57.172 56.287 -0.009 0.000 0.956 248 K CB 0.032 32.533 32.500 0.003 0.000 0.746 248 K HN 0.340 nan 8.250 nan 0.000 0.461 249 K N 0.282 120.678 120.400 -0.005 0.000 2.358 249 K HA 0.202 4.519 4.320 -0.004 0.000 0.197 249 K C 0.155 176.756 176.600 0.002 0.000 1.025 249 K CA 0.039 56.338 56.287 0.019 0.000 1.104 249 K CB 0.534 33.072 32.500 0.063 0.000 0.855 249 K HN 0.009 nan 8.250 nan 0.000 0.531 250 I N 2.261 122.785 120.570 -0.077 0.000 2.352 250 I HA -0.013 4.154 4.170 -0.004 0.000 0.290 250 I C 1.273 177.329 176.117 -0.100 0.000 1.036 250 I CA -0.270 60.936 61.300 -0.156 0.000 1.336 250 I CB 1.498 39.323 38.000 -0.291 0.000 1.407 250 I HN 0.119 nan 8.210 nan 0.000 0.497 251 S N 2.682 118.338 115.700 -0.073 0.000 2.478 251 S HA -0.029 4.438 4.470 -0.004 0.000 0.222 251 S C 1.007 175.573 174.600 -0.058 0.000 1.008 251 S CA -0.166 58.005 58.200 -0.049 0.000 0.928 251 S CB 0.102 63.289 63.200 -0.022 0.000 0.781 251 S HN 0.636 nan 8.310 nan 0.000 0.518 252 S N 1.037 116.685 115.700 -0.086 0.000 2.499 252 S HA 0.261 4.729 4.470 -0.004 0.000 0.275 252 S C 0.833 175.391 174.600 -0.069 0.000 1.257 252 S CA -0.579 57.577 58.200 -0.073 0.000 1.050 252 S CB 0.982 64.129 63.200 -0.089 0.000 0.937 252 S HN 0.453 nan 8.310 nan 0.000 0.490 253 E N 3.106 123.282 120.200 -0.040 0.000 2.106 253 E HA -0.118 4.229 4.350 -0.004 0.000 0.192 253 E C 1.860 178.451 176.600 -0.014 0.000 0.984 253 E CA 1.468 57.852 56.400 -0.027 0.000 0.806 253 E CB -0.109 29.582 29.700 -0.016 0.000 0.750 253 E HN 0.907 nan 8.360 nan 0.000 0.458 254 S N 1.068 116.763 115.700 -0.009 0.000 2.348 254 S HA -0.139 4.328 4.470 -0.004 0.000 0.221 254 S C 2.289 176.909 174.600 0.033 0.000 1.033 254 S CA 1.044 59.255 58.200 0.018 0.000 1.010 254 S CB -0.477 62.730 63.200 0.012 0.000 0.891 254 S HN 0.355 nan 8.310 nan 0.000 0.442 255 A N 2.279 125.081 122.820 -0.030 0.000 1.908 255 A HA -0.116 4.201 4.320 -0.004 0.000 0.218 255 A C 2.333 179.904 177.584 -0.022 0.000 1.181 255 A CA 1.532 53.528 52.037 -0.069 0.000 0.627 255 A CB -0.656 18.187 19.000 -0.261 0.000 0.818 255 A HN 0.450 nan 8.150 nan 0.000 0.445 256 R N -0.725 119.739 120.500 -0.059 0.000 2.080 256 R HA -0.172 4.166 4.340 -0.004 0.000 0.236 256 R C 2.178 178.490 176.300 0.021 0.000 1.137 256 R CA 1.882 57.958 56.100 -0.040 0.000 0.943 256 R CB -0.465 29.805 30.300 -0.051 0.000 0.846 256 R HN 0.650 nan 8.270 nan 0.000 0.431 257 N N -0.380 118.341 118.700 0.035 0.000 2.025 257 N HA -0.241 4.497 4.740 -0.004 0.000 0.194 257 N C 1.560 177.110 175.510 0.067 0.000 1.044 257 N CA 1.714 54.789 53.050 0.041 0.000 0.851 257 N CB -0.397 38.115 38.487 0.042 0.000 1.036 257 N HN 0.212 nan 8.380 nan 0.000 0.422 258 Y N 1.320 121.622 120.300 0.003 0.000 2.040 258 Y HA -0.280 4.267 4.550 -0.004 0.000 0.275 258 Y C 1.997 177.918 175.900 0.035 0.000 1.171 258 Y CA 1.751 59.865 58.100 0.024 0.000 1.123 258 Y CB -0.518 37.967 38.460 0.041 0.000 0.963 258 Y HN 0.102 nan 8.280 nan 0.000 0.493 259 I N 0.184 120.922 120.570 0.280 0.000 2.127 259 I HA -0.405 3.763 4.170 -0.004 0.000 0.241 259 I C 2.452 178.591 176.117 0.038 0.000 1.075 259 I CA 2.027 63.443 61.300 0.193 0.000 1.334 259 I CB -0.594 37.525 38.000 0.198 0.000 1.040 259 I HN 0.383 nan 8.210 nan 0.000 0.405 260 Q N 0.049 119.861 119.800 0.020 0.000 2.226 260 Q HA -0.161 4.177 4.340 -0.004 0.000 0.204 260 Q C 2.039 178.017 176.000 -0.035 0.000 0.975 260 Q CA 1.676 57.477 55.803 -0.004 0.000 0.866 260 Q CB -0.206 28.530 28.738 -0.003 0.000 0.915 260 Q HN 0.576 nan 8.270 nan 0.000 0.440 261 S N -0.458 115.196 115.700 -0.076 0.000 2.650 261 S HA 0.128 4.596 4.470 -0.004 0.000 0.219 261 S C 0.503 175.014 174.600 -0.149 0.000 0.960 261 S CA -0.304 57.831 58.200 -0.108 0.000 0.925 261 S CB -0.109 63.016 63.200 -0.125 0.000 0.775 261 S HN 0.107 nan 8.310 nan 0.000 0.525 262 L N 2.203 123.344 121.223 -0.136 0.000 2.399 262 L HA 0.410 4.748 4.340 -0.004 0.000 0.265 262 L C 0.629 177.464 176.870 -0.058 0.000 1.089 262 L CA -0.800 53.967 54.840 -0.122 0.000 0.802 262 L CB 1.199 43.197 42.059 -0.101 0.000 1.180 262 L HN 0.199 nan 8.230 nan 0.000 0.454 263 T N -0.626 113.901 114.554 -0.045 0.000 2.769 263 T HA 0.142 4.490 4.350 -0.004 0.000 0.293 263 T C 0.047 174.743 174.700 -0.008 0.000 0.931 263 T CA -1.051 61.035 62.100 -0.023 0.000 1.139 263 T CB 0.373 69.230 68.868 -0.020 0.000 0.881 263 T HN 0.318 nan 8.240 nan 0.000 0.532 264 Q N 3.862 123.662 119.800 -0.000 0.000 2.320 264 Q HA 0.077 4.415 4.340 -0.004 0.000 0.311 264 Q C 0.080 176.092 176.000 0.019 0.000 1.083 264 Q CA 0.590 56.401 55.803 0.014 0.000 1.001 264 Q CB 0.078 28.826 28.738 0.016 0.000 1.074 264 Q HN 0.673 nan 8.270 nan 0.000 0.379 265 M N 5.450 125.067 119.600 0.029 0.000 2.238 265 M HA 0.393 4.870 4.480 -0.004 0.000 0.350 265 M C -2.109 174.219 176.300 0.045 0.000 1.138 265 M CA -2.000 53.320 55.300 0.033 0.000 1.040 265 M CB 1.385 34.007 32.600 0.035 0.000 1.639 265 M HN 0.286 nan 8.290 nan 0.000 0.451 266 P HA 0.299 nan 4.420 nan 0.000 0.281 266 P C -0.821 176.523 177.300 0.073 0.000 1.264 266 P CA -0.628 62.504 63.100 0.053 0.000 0.824 266 P CB 1.209 32.934 31.700 0.042 0.000 1.092 267 K N 1.457 121.911 120.400 0.091 0.000 2.326 267 K HA 0.224 4.542 4.320 -0.004 0.000 0.275 267 K C 0.209 176.888 176.600 0.131 0.000 1.018 267 K CA -0.129 56.238 56.287 0.133 0.000 0.962 267 K CB 0.180 32.765 32.500 0.142 0.000 0.953 267 K HN 0.456 nan 8.250 nan 0.000 0.475 268 M N 2.487 122.187 119.600 0.168 0.000 2.359 268 M HA 0.093 4.571 4.480 -0.004 0.000 0.322 268 M C 0.411 176.855 176.300 0.240 0.000 1.166 268 M CA -0.315 55.065 55.300 0.134 0.000 1.067 268 M CB 1.044 33.672 32.600 0.047 0.000 1.523 268 M HN 0.586 nan 8.290 nan 0.000 0.467 269 N N 1.346 120.150 118.700 0.174 0.000 2.415 269 N HA 0.072 4.809 4.740 -0.004 0.000 0.246 269 N C 0.044 175.734 175.510 0.301 0.000 1.078 269 N CA -0.249 52.928 53.050 0.213 0.000 0.942 269 N CB 0.540 39.093 38.487 0.111 0.000 1.140 269 N HN 0.468 nan 8.380 nan 0.000 0.501 270 F N 3.149 123.138 119.950 0.065 0.000 2.147 270 F HA -0.212 4.313 4.527 -0.003 0.000 0.301 270 F C 2.564 178.460 175.800 0.161 0.000 1.084 270 F CA 1.245 59.337 58.000 0.154 0.000 1.268 270 F CB -1.089 38.052 39.000 0.234 0.000 1.009 270 F HN 0.686 nan 8.300 nan 0.000 0.486 271 A N -0.033 122.959 122.820 0.288 0.000 2.032 271 A HA -0.234 4.084 4.320 -0.004 0.000 0.221 271 A C 2.154 179.800 177.584 0.103 0.000 1.165 271 A CA 2.039 54.180 52.037 0.173 0.000 0.645 271 A CB -0.688 18.378 19.000 0.110 0.000 0.807 271 A HN 0.377 nan 8.150 nan 0.000 0.453 272 N N -0.204 118.535 118.700 0.065 0.000 2.173 272 N HA -0.061 4.676 4.740 -0.004 0.000 0.184 272 N C 1.681 177.128 175.510 -0.105 0.000 1.025 272 N CA 1.518 54.562 53.050 -0.009 0.000 0.852 272 N CB -0.588 37.893 38.487 -0.011 0.000 0.998 272 N HN 0.234 nan 8.380 nan 0.000 0.427 273 V N 0.295 120.078 119.914 -0.218 0.000 2.407 273 V HA -0.138 3.980 4.120 -0.004 0.000 0.248 273 V C 0.374 176.052 176.094 -0.694 0.000 1.055 273 V CA 1.276 63.236 62.300 -0.567 0.000 1.049 273 V CB -0.543 30.734 31.823 -0.910 0.000 0.662 273 V HN 0.140 nan 8.190 nan 0.000 0.455 274 F N 1.590 121.497 119.950 -0.071 0.000 2.550 274 F HA 0.445 4.969 4.527 -0.004 0.000 0.312 274 F C 0.445 176.229 175.800 -0.027 0.000 1.256 274 F CA -1.125 56.839 58.000 -0.060 0.000 1.182 274 F CB -0.002 38.959 39.000 -0.065 0.000 1.383 274 F HN -0.019 nan 8.300 nan 0.000 0.541 275 I N -0.644 119.965 120.570 0.065 0.000 2.710 275 I HA 0.441 4.608 4.170 -0.004 0.000 0.286 275 I C 0.996 177.148 176.117 0.058 0.000 1.181 275 I CA 0.797 62.126 61.300 0.049 0.000 1.430 275 I CB 0.379 38.385 38.000 0.009 0.000 1.367 275 I HN 0.662 nan 8.210 nan 0.000 0.577 276 G N 4.013 112.846 108.800 0.054 0.000 2.225 276 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.254 276 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.254 276 G C 0.485 175.419 174.900 0.057 0.000 0.988 276 G CA 0.287 45.416 45.100 0.047 0.000 0.625 276 G HN 1.487 nan 8.290 nan 0.000 0.527 277 A N -0.012 122.852 122.820 0.074 0.000 2.386 277 A HA 0.587 4.904 4.320 -0.004 0.000 0.248 277 A C 0.519 178.133 177.584 0.050 0.000 1.082 277 A CA 0.560 52.634 52.037 0.061 0.000 0.789 277 A CB 0.059 19.095 19.000 0.060 0.000 1.025 277 A HN 0.950 nan 8.150 nan 0.000 0.490 278 N N 2.023 120.757 118.700 0.058 0.000 2.294 278 N HA 0.017 4.755 4.740 -0.004 0.000 0.263 278 N C -1.456 174.078 175.510 0.041 0.000 1.281 278 N CA -0.936 52.165 53.050 0.085 0.000 0.846 278 N CB 0.747 39.357 38.487 0.205 0.000 1.061 278 N HN 0.360 nan 8.380 nan 0.000 0.478 279 P HA -0.122 nan 4.420 nan 0.000 0.230 279 P C 1.014 178.331 177.300 0.028 0.000 1.158 279 P CA 0.818 63.938 63.100 0.033 0.000 0.769 279 P CB 0.297 32.020 31.700 0.040 0.000 0.807 280 L N -0.891 120.375 121.223 0.073 0.000 2.249 280 L HA 0.054 4.392 4.340 -0.004 0.000 0.207 280 L C 2.501 179.298 176.870 -0.123 0.000 1.090 280 L CA 1.120 56.043 54.840 0.138 0.000 0.802 280 L CB -0.801 41.436 42.059 0.296 0.000 0.947 280 L HN -0.040 nan 8.230 nan 0.000 0.453 281 A N -0.326 122.248 122.820 -0.410 0.000 1.930 281 A HA -0.126 4.191 4.320 -0.004 0.000 0.217 281 A C 2.270 179.493 177.584 -0.601 0.000 1.175 281 A CA 1.350 52.727 52.037 -1.101 0.000 0.627 281 A CB -0.567 18.000 19.000 -0.722 0.000 0.815 281 A HN 0.190 nan 8.150 nan 0.000 0.443 282 V N 0.414 120.148 119.914 -0.301 0.000 2.307 282 V HA -0.255 3.863 4.120 -0.004 0.000 0.245 282 V C 2.314 178.330 176.094 -0.130 0.000 1.045 282 V CA 2.476 64.677 62.300 -0.165 0.000 1.024 282 V CB -0.748 31.078 31.823 0.005 0.000 0.651 282 V HN 0.789 nan 8.190 nan 0.000 0.449 283 D N -0.452 119.886 120.400 -0.104 0.000 2.149 283 D HA -0.209 4.429 4.640 -0.004 0.000 0.198 283 D C 1.980 178.194 176.300 -0.142 0.000 0.990 283 D CA 1.193 55.154 54.000 -0.064 0.000 0.839 283 D CB -0.072 40.765 40.800 0.061 0.000 0.948 283 D HN 0.261 nan 8.370 nan 0.000 0.460 284 L N 0.105 121.126 121.223 -0.337 0.000 2.017 284 L HA -0.066 4.271 4.340 -0.004 0.000 0.208 284 L C 1.941 178.628 176.870 -0.305 0.000 1.073 284 L CA 1.417 55.932 54.840 -0.541 0.000 0.745 284 L CB -0.994 40.592 42.059 -0.789 0.000 0.894 284 L HN 0.172 nan 8.230 nan 0.000 0.432 285 L N -0.138 120.918 121.223 -0.279 0.000 2.129 285 L HA -0.230 4.108 4.340 -0.004 0.000 0.212 285 L C 2.595 179.454 176.870 -0.019 0.000 1.087 285 L CA 1.617 56.371 54.840 -0.143 0.000 0.757 285 L CB -1.153 40.804 42.059 -0.170 0.000 0.896 285 L HN 0.458 nan 8.230 nan 0.000 0.434 286 E N -1.022 119.041 120.200 -0.229 0.000 2.152 286 E HA -0.199 4.149 4.350 -0.004 0.000 0.192 286 E C 2.026 178.466 176.600 -0.266 0.000 0.983 286 E CA 0.803 56.850 56.400 -0.589 0.000 0.818 286 E CB 0.150 29.479 29.700 -0.619 0.000 0.758 286 E HN 0.329 nan 8.360 nan 0.000 0.467 287 K N -0.685 119.623 120.400 -0.154 0.000 2.305 287 K HA 0.057 4.375 4.320 -0.004 0.000 0.199 287 K C 1.759 178.348 176.600 -0.018 0.000 1.047 287 K CA 0.698 56.946 56.287 -0.065 0.000 0.976 287 K CB 0.260 32.734 32.500 -0.042 0.000 0.765 287 K HN 0.124 nan 8.250 nan 0.000 0.474 288 M N -0.400 119.175 119.600 -0.042 0.000 2.412 288 M HA 0.023 4.500 4.480 -0.004 0.000 0.263 288 M C 0.121 176.421 176.300 0.001 0.000 1.122 288 M CA 0.550 55.843 55.300 -0.012 0.000 1.179 288 M CB 0.222 32.782 32.600 -0.067 0.000 1.335 288 M HN -0.062 nan 8.290 nan 0.000 0.465 289 L N 2.121 123.303 121.223 -0.069 0.000 2.533 289 L HA 0.173 4.511 4.340 -0.004 0.000 0.239 289 L C -0.610 176.384 176.870 0.207 0.000 1.376 289 L CA 0.055 54.775 54.840 -0.199 0.000 1.240 289 L CB -1.000 40.966 42.059 -0.155 0.000 1.487 289 L HN -0.081 nan 8.230 nan 0.000 0.419 290 V N 0.895 121.017 119.914 0.346 0.000 2.435 290 V HA 0.216 4.334 4.120 -0.004 0.000 0.290 290 V C 1.452 177.808 176.094 0.437 0.000 1.030 290 V CA -0.619 61.880 62.300 0.330 0.000 0.881 290 V CB 2.223 34.160 31.823 0.191 0.000 0.983 290 V HN 0.398 nan 8.190 nan 0.000 0.445 291 L N 1.525 122.945 121.223 0.329 0.000 2.093 291 L HA -0.018 4.320 4.340 -0.004 0.000 0.208 291 L C 1.292 178.253 176.870 0.152 0.000 1.085 291 L CA 1.265 56.212 54.840 0.178 0.000 0.755 291 L CB 0.108 42.266 42.059 0.165 0.000 0.904 291 L HN 0.770 nan 8.230 nan 0.000 0.435 292 D N -0.359 120.143 120.400 0.169 0.000 2.359 292 D HA -0.025 4.613 4.640 -0.004 0.000 0.250 292 D C 1.315 177.696 176.300 0.135 0.000 1.264 292 D CA 0.303 54.390 54.000 0.146 0.000 0.911 292 D CB 1.310 42.184 40.800 0.123 0.000 1.056 292 D HN 0.152 nan 8.370 nan 0.000 0.499 293 S N 2.886 118.656 115.700 0.118 0.000 2.440 293 S HA -0.215 4.253 4.470 -0.004 0.000 0.240 293 S C 1.195 175.862 174.600 0.112 0.000 1.014 293 S CA 0.855 59.121 58.200 0.111 0.000 0.980 293 S CB 0.097 63.345 63.200 0.080 0.000 0.775 293 S HN 0.432 nan 8.310 nan 0.000 0.499 294 D N 1.812 122.277 120.400 0.109 0.000 2.269 294 D HA 0.024 4.662 4.640 -0.004 0.000 0.208 294 D C 1.575 177.929 176.300 0.090 0.000 0.963 294 D CA 0.904 54.964 54.000 0.100 0.000 0.864 294 D CB -0.016 40.843 40.800 0.099 0.000 0.936 294 D HN 0.630 nan 8.370 nan 0.000 0.505 295 K N 0.195 120.652 120.400 0.095 0.000 2.358 295 K HA 0.154 4.472 4.320 -0.004 0.000 0.200 295 K C 0.794 177.450 176.600 0.093 0.000 1.030 295 K CA -0.384 55.954 56.287 0.085 0.000 1.097 295 K CB 1.342 33.890 32.500 0.079 0.000 0.862 295 K HN -0.072 nan 8.250 nan 0.000 0.534 296 R N 1.885 122.453 120.500 0.113 0.000 2.590 296 R HA 0.188 4.526 4.340 -0.004 0.000 0.274 296 R C 0.056 176.417 176.300 0.102 0.000 1.061 296 R CA -0.124 56.051 56.100 0.125 0.000 1.081 296 R CB 0.478 30.878 30.300 0.166 0.000 0.984 296 R HN 0.100 nan 8.270 nan 0.000 0.448 297 I N 3.157 123.780 120.570 0.090 0.000 2.634 297 I HA -0.001 4.166 4.170 -0.004 0.000 0.284 297 I C 0.499 176.672 176.117 0.092 0.000 1.124 297 I CA 0.255 61.603 61.300 0.081 0.000 1.417 297 I CB 1.040 39.079 38.000 0.064 0.000 1.396 297 I HN 0.771 nan 8.210 nan 0.000 0.571 298 T N 3.627 118.236 114.554 0.091 0.000 2.874 298 T HA 0.411 4.759 4.350 -0.004 0.000 0.281 298 T C 1.062 175.812 174.700 0.083 0.000 0.994 298 T CA -0.166 61.997 62.100 0.105 0.000 1.015 298 T CB 1.697 70.625 68.868 0.099 0.000 1.028 298 T HN 0.684 nan 8.240 nan 0.000 0.523 299 A N 1.212 124.082 122.820 0.082 0.000 1.940 299 A HA 0.159 4.477 4.320 -0.004 0.000 0.219 299 A C 2.601 180.176 177.584 -0.015 0.000 1.176 299 A CA 1.844 53.876 52.037 -0.008 0.000 0.631 299 A CB -1.514 17.426 19.000 -0.100 0.000 0.814 299 A HN 1.233 nan 8.150 nan 0.000 0.446 300 A N -0.818 122.016 122.820 0.024 0.000 1.898 300 A HA -0.175 4.143 4.320 -0.004 0.000 0.216 300 A C 2.117 179.728 177.584 0.045 0.000 1.181 300 A CA 1.597 53.654 52.037 0.034 0.000 0.620 300 A CB -0.530 18.504 19.000 0.056 0.000 0.819 300 A HN 0.637 nan 8.150 nan 0.000 0.442 301 Q N -0.661 119.175 119.800 0.060 0.000 2.119 301 Q HA -0.042 4.295 4.340 -0.004 0.000 0.201 301 Q C 2.283 178.338 176.000 0.092 0.000 0.972 301 Q CA 1.325 57.171 55.803 0.072 0.000 0.847 301 Q CB -0.346 28.440 28.738 0.080 0.000 0.903 301 Q HN 0.672 nan 8.270 nan 0.000 0.433 302 A N 0.436 123.313 122.820 0.095 0.000 2.066 302 A HA -0.065 4.253 4.320 -0.004 0.000 0.218 302 A C 1.908 179.613 177.584 0.201 0.000 1.157 302 A CA 0.638 52.771 52.037 0.160 0.000 0.670 302 A CB -0.363 18.705 19.000 0.113 0.000 0.804 302 A HN 0.293 nan 8.150 nan 0.000 0.453 303 L N -1.214 120.032 121.223 0.039 0.000 2.291 303 L HA -0.094 4.243 4.340 -0.004 0.000 0.214 303 L C 2.587 179.314 176.870 -0.239 0.000 1.120 303 L CA 0.845 55.665 54.840 -0.033 0.000 0.799 303 L CB -0.149 41.889 42.059 -0.035 0.000 0.925 303 L HN 0.442 nan 8.230 nan 0.000 0.446 304 A N -2.444 120.244 122.820 -0.219 0.000 2.275 304 A HA -0.026 4.292 4.320 -0.004 0.000 0.212 304 A C 0.922 178.486 177.584 -0.033 0.000 1.201 304 A CA -0.194 51.620 52.037 -0.370 0.000 0.843 304 A CB -0.442 18.493 19.000 -0.108 0.000 0.873 304 A HN 0.299 nan 8.150 nan 0.000 0.492 305 H N -0.020 119.088 119.070 0.064 0.000 2.790 305 H HA 0.275 4.829 4.556 -0.003 0.000 0.358 305 H C 1.508 176.911 175.328 0.124 0.000 1.103 305 H CA 0.470 56.589 56.048 0.118 0.000 1.426 305 H CB 1.162 31.030 29.762 0.177 0.000 1.424 305 H HN 0.175 nan 8.280 nan 0.000 0.599 306 A N 5.055 127.716 122.820 -0.266 0.000 1.917 306 A HA -0.285 4.033 4.320 -0.004 0.000 0.219 306 A C 2.051 179.682 177.584 0.077 0.000 1.182 306 A CA 1.576 53.563 52.037 -0.082 0.000 0.633 306 A CB -1.115 17.781 19.000 -0.173 0.000 0.819 306 A HN 0.878 nan 8.150 nan 0.000 0.448 307 Y N -0.651 119.701 120.300 0.087 0.000 2.332 307 Y HA -0.247 4.301 4.550 -0.004 0.000 0.283 307 Y C 0.947 176.625 175.900 -0.370 0.000 1.186 307 Y CA 1.747 59.724 58.100 -0.205 0.000 1.266 307 Y CB -0.309 37.877 38.460 -0.456 0.000 0.973 307 Y HN 0.338 nan 8.280 nan 0.000 0.548 308 F N -2.097 117.962 119.950 0.181 0.000 2.683 308 F HA 0.409 4.934 4.527 -0.004 0.000 0.306 308 F C 1.893 177.751 175.800 0.096 0.000 1.102 308 F CA 0.151 58.228 58.000 0.129 0.000 1.244 308 F CB -0.764 38.398 39.000 0.270 0.000 1.029 308 F HN -0.022 nan 8.300 nan 0.000 0.545 309 A N 0.177 123.101 122.820 0.172 0.000 2.009 309 A HA -0.325 3.992 4.320 -0.004 0.000 0.222 309 A C 2.280 179.879 177.584 0.025 0.000 1.175 309 A CA 2.251 54.359 52.037 0.118 0.000 0.651 309 A CB -0.699 18.329 19.000 0.046 0.000 0.815 309 A HN 0.495 nan 8.150 nan 0.000 0.459 310 Q N -2.029 117.733 119.800 -0.064 0.000 2.061 310 Q HA -0.223 4.114 4.340 -0.004 0.000 0.204 310 Q C 1.664 177.413 176.000 -0.417 0.000 0.984 310 Q CA 2.301 57.931 55.803 -0.287 0.000 0.846 310 Q CB -0.162 28.315 28.738 -0.435 0.000 0.902 310 Q HN 0.866 nan 8.270 nan 0.000 0.421 311 Y N -1.971 118.228 120.300 -0.167 0.000 2.522 311 Y HA 0.070 4.618 4.550 -0.003 0.000 0.277 311 Y C 0.795 176.452 175.900 -0.406 0.000 1.104 311 Y CA -0.080 57.786 58.100 -0.391 0.000 1.260 311 Y CB -0.227 37.779 38.460 -0.756 0.000 1.151 311 Y HN 0.179 nan 8.280 nan 0.000 0.539 312 H N 1.982 120.966 119.070 -0.142 0.000 3.152 312 H HA 0.024 4.578 4.556 -0.004 0.000 0.319 312 H C -0.713 174.679 175.328 0.107 0.000 0.994 312 H CA 0.478 56.596 56.048 0.118 0.000 1.370 312 H CB 0.230 30.118 29.762 0.210 0.000 1.322 312 H HN 0.196 nan 8.280 nan 0.000 0.590 313 D N 6.273 126.555 120.400 -0.197 0.000 2.752 313 D HA 0.122 4.760 4.640 -0.004 0.000 0.242 313 D C -2.267 173.918 176.300 -0.191 0.000 1.295 313 D CA -1.369 52.491 54.000 -0.234 0.000 0.846 313 D CB 0.686 41.471 40.800 -0.025 0.000 1.454 313 D HN 0.376 nan 8.370 nan 0.000 0.535 314 P HA -0.057 nan 4.420 nan 0.000 0.226 314 P C 0.353 177.660 177.300 0.012 0.000 1.146 314 P CA 0.682 63.747 63.100 -0.057 0.000 0.773 314 P CB 0.472 32.166 31.700 -0.011 0.000 0.772 315 D N -0.600 119.789 120.400 -0.018 0.000 2.325 315 D HA 0.006 4.644 4.640 -0.004 0.000 0.225 315 D C 0.479 176.793 176.300 0.023 0.000 1.096 315 D CA 0.518 54.523 54.000 0.009 0.000 0.844 315 D CB -0.017 40.781 40.800 -0.004 0.000 0.925 315 D HN 0.140 nan 8.370 nan 0.000 0.513 316 D N 0.139 120.563 120.400 0.041 0.000 2.651 316 D HA 0.021 4.659 4.640 -0.004 0.000 0.280 316 D C -0.591 175.761 176.300 0.087 0.000 1.496 316 D CA -0.037 53.995 54.000 0.054 0.000 0.792 316 D CB 0.308 41.142 40.800 0.056 0.000 1.144 316 D HN -0.071 nan 8.370 nan 0.000 0.470 317 E N 1.972 122.235 120.200 0.106 0.000 2.916 317 E HA 0.271 4.618 4.350 -0.004 0.000 0.217 317 E C -2.375 174.305 176.600 0.132 0.000 1.100 317 E CA -1.648 54.828 56.400 0.127 0.000 0.891 317 E CB 1.650 31.439 29.700 0.147 0.000 1.311 317 E HN 0.209 nan 8.360 nan 0.000 0.421 318 P HA 0.055 nan 4.420 nan 0.000 0.274 318 P C 0.015 177.460 177.300 0.241 0.000 1.237 318 P CA -0.361 62.846 63.100 0.178 0.000 0.793 318 P CB 1.180 32.983 31.700 0.172 0.000 0.977 319 V N -1.492 118.527 119.914 0.175 0.000 3.302 319 V HA 0.892 5.010 4.120 -0.004 0.000 0.316 319 V C 0.030 176.153 176.094 0.048 0.000 1.111 319 V CA -1.201 61.157 62.300 0.096 0.000 1.029 319 V CB 0.669 32.514 31.823 0.036 0.000 1.170 319 V HN 0.731 nan 8.190 nan 0.000 0.452 320 A N 0.980 123.628 122.820 -0.286 0.000 2.294 320 A HA 0.724 5.042 4.320 -0.004 0.000 0.330 320 A C -0.458 177.030 177.584 -0.159 0.000 1.133 320 A CA -0.253 51.465 52.037 -0.532 0.000 0.836 320 A CB 0.608 18.849 19.000 -1.265 0.000 1.190 320 A HN 1.197 nan 8.150 nan 0.000 0.492 321 D N 0.696 121.056 120.400 -0.067 0.000 2.256 321 D HA 0.503 5.141 4.640 -0.004 0.000 0.250 321 D C -2.710 173.700 176.300 0.184 0.000 1.093 321 D CA -1.582 52.450 54.000 0.054 0.000 0.882 321 D CB -0.017 40.825 40.800 0.070 0.000 1.185 321 D HN 0.200 nan 8.370 nan 0.000 0.437 322 P HA -0.113 nan 4.420 nan 0.000 0.265 322 P C -1.417 176.013 177.300 0.217 0.000 1.151 322 P CA 0.522 63.712 63.100 0.149 0.000 0.755 322 P CB -0.000 31.755 31.700 0.092 0.000 0.756 323 Y N 2.291 122.567 120.300 -0.040 0.000 2.361 323 Y HA 0.392 4.940 4.550 -0.004 0.000 0.337 323 Y C -0.610 175.230 175.900 -0.101 0.000 0.965 323 Y CA -1.577 56.373 58.100 -0.250 0.000 1.091 323 Y CB 1.330 39.624 38.460 -0.277 0.000 1.182 323 Y HN 0.227 nan 8.280 nan 0.000 0.450 324 D N 4.004 124.069 120.400 -0.558 0.000 2.280 324 D HA 0.230 4.868 4.640 -0.004 0.000 0.243 324 D C -0.476 175.520 176.300 -0.506 0.000 1.129 324 D CA 0.104 53.880 54.000 -0.373 0.000 0.848 324 D CB 1.218 41.901 40.800 -0.195 0.000 1.107 324 D HN 0.757 nan 8.370 nan 0.000 0.471 325 Q N 1.517 121.156 119.800 -0.267 0.000 2.157 325 Q HA 0.109 4.447 4.340 -0.004 0.000 0.229 325 Q C 1.454 177.341 176.000 -0.189 0.000 0.827 325 Q CA -0.220 55.477 55.803 -0.177 0.000 1.055 325 Q CB 0.644 29.294 28.738 -0.146 0.000 1.157 325 Q HN 0.449 nan 8.270 nan 0.000 0.482 326 S N 0.856 116.527 115.700 -0.048 0.000 2.380 326 S HA -0.279 4.188 4.470 -0.004 0.000 0.229 326 S C 1.703 176.312 174.600 0.015 0.000 1.043 326 S CA 1.673 59.862 58.200 -0.018 0.000 1.038 326 S CB -0.798 62.419 63.200 0.028 0.000 0.872 326 S HN 0.689 nan 8.310 nan 0.000 0.456 327 F N 2.687 122.703 119.950 0.109 0.000 2.225 327 F HA -0.101 4.424 4.527 -0.004 0.000 0.302 327 F C 1.987 177.972 175.800 0.308 0.000 1.068 327 F CA 1.347 59.503 58.000 0.260 0.000 1.327 327 F CB -0.675 38.596 39.000 0.451 0.000 1.043 327 F HN 0.019 nan 8.300 nan 0.000 0.506 328 E N 0.718 120.406 120.200 -0.853 0.000 2.118 328 E HA -0.170 4.177 4.350 -0.004 0.000 0.195 328 E C 2.430 178.939 176.600 -0.151 0.000 0.992 328 E CA 1.303 57.333 56.400 -0.616 0.000 0.804 328 E CB -0.553 28.791 29.700 -0.593 0.000 0.741 328 E HN 0.530 nan 8.360 nan 0.000 0.458 329 S N 0.297 115.942 115.700 -0.091 0.000 2.368 329 S HA -0.076 4.392 4.470 -0.004 0.000 0.224 329 S C 0.962 175.602 174.600 0.067 0.000 1.029 329 S CA 0.413 58.607 58.200 -0.010 0.000 0.988 329 S CB 0.025 63.215 63.200 -0.017 0.000 0.838 329 S HN 0.096 nan 8.310 nan 0.000 0.462 330 R N 2.032 122.612 120.500 0.133 0.000 2.758 330 R HA 0.045 4.383 4.340 -0.004 0.000 0.263 330 R C -0.861 175.585 176.300 0.242 0.000 1.010 330 R CA 0.729 56.924 56.100 0.158 0.000 1.114 330 R CB 0.168 30.556 30.300 0.147 0.000 0.985 330 R HN 0.112 nan 8.270 nan 0.000 0.439 331 D N 3.187 123.665 120.400 0.131 0.000 2.378 331 D HA 0.217 4.854 4.640 -0.004 0.000 0.265 331 D C -0.351 175.974 176.300 0.043 0.000 1.229 331 D CA -0.162 53.933 54.000 0.158 0.000 0.914 331 D CB 0.544 41.402 40.800 0.097 0.000 1.140 331 D HN 0.212 nan 8.370 nan 0.000 0.516 332 L N -0.147 121.065 121.223 -0.019 0.000 2.492 332 L HA 0.541 4.878 4.340 -0.004 0.000 0.263 332 L C 0.324 177.124 176.870 -0.117 0.000 1.062 332 L CA -1.167 53.491 54.840 -0.303 0.000 0.817 332 L CB 0.958 42.428 42.059 -0.981 0.000 1.441 332 L HN -0.033 nan 8.230 nan 0.000 0.493 333 L N 0.697 121.812 121.223 -0.180 0.000 2.375 333 L HA 0.295 4.633 4.340 -0.004 0.000 0.268 333 L C 1.488 178.377 176.870 0.032 0.000 1.058 333 L CA -0.450 54.371 54.840 -0.032 0.000 0.803 333 L CB 1.565 43.592 42.059 -0.053 0.000 1.212 333 L HN 0.633 nan 8.230 nan 0.000 0.451 334 I N 0.497 121.141 120.570 0.122 0.000 2.181 334 I HA -0.348 3.820 4.170 -0.004 0.000 0.247 334 I C 1.707 177.866 176.117 0.070 0.000 1.081 334 I CA 1.654 63.054 61.300 0.167 0.000 1.340 334 I CB -0.209 37.859 38.000 0.112 0.000 1.036 334 I HN 0.678 nan 8.210 nan 0.000 0.417 335 D N 0.591 120.982 120.400 -0.016 0.000 2.224 335 D HA -0.135 4.503 4.640 -0.004 0.000 0.205 335 D C 1.930 178.165 176.300 -0.109 0.000 0.965 335 D CA 1.028 54.985 54.000 -0.071 0.000 0.852 335 D CB -0.092 40.671 40.800 -0.062 0.000 0.947 335 D HN 0.581 nan 8.370 nan 0.000 0.494 336 E N 0.019 120.119 120.200 -0.168 0.000 2.112 336 E HA -0.109 4.239 4.350 -0.004 0.000 0.190 336 E C 1.988 178.386 176.600 -0.336 0.000 0.979 336 E CA 0.453 56.678 56.400 -0.292 0.000 0.814 336 E CB -0.175 29.271 29.700 -0.424 0.000 0.762 336 E HN 0.411 nan 8.360 nan 0.000 0.460 337 W N 2.154 123.369 121.300 -0.141 0.000 2.381 337 W HA -0.088 4.570 4.660 -0.003 0.000 0.301 337 W C 2.546 178.968 176.519 -0.163 0.000 1.205 337 W CA 0.659 57.895 57.345 -0.182 0.000 1.285 337 W CB 0.080 29.515 29.460 -0.043 0.000 1.133 337 W HN -0.006 nan 8.180 nan 0.000 0.521 338 K N 0.257 120.640 120.400 -0.028 0.000 1.991 338 K HA -0.210 4.108 4.320 -0.004 0.000 0.212 338 K C 2.279 178.822 176.600 -0.094 0.000 1.049 338 K CA 2.025 58.057 56.287 -0.425 0.000 0.932 338 K CB -0.723 31.428 32.500 -0.582 0.000 0.717 338 K HN -0.110 nan 8.250 nan 0.000 0.441 339 S N 0.814 116.490 115.700 -0.041 0.000 2.368 339 S HA -0.158 4.310 4.470 -0.004 0.000 0.226 339 S C 1.905 176.574 174.600 0.115 0.000 1.044 339 S CA 1.707 59.944 58.200 0.060 0.000 1.062 339 S CB -0.393 62.802 63.200 -0.009 0.000 0.931 339 S HN 0.347 nan 8.310 nan 0.000 0.440 340 L N 0.560 121.797 121.223 0.024 0.000 2.081 340 L HA -0.162 4.176 4.340 -0.004 0.000 0.212 340 L C 2.612 179.670 176.870 0.314 0.000 1.080 340 L CA 1.501 56.374 54.840 0.055 0.000 0.754 340 L CB -0.943 40.938 42.059 -0.295 0.000 0.893 340 L HN 0.355 nan 8.230 nan 0.000 0.433 341 T N -1.785 113.001 114.554 0.387 0.000 2.821 341 T HA -0.208 4.140 4.350 -0.004 0.000 0.267 341 T C 1.686 176.651 174.700 0.441 0.000 1.046 341 T CA 0.988 63.414 62.100 0.544 0.000 1.139 341 T CB -0.299 68.950 68.868 0.636 0.000 0.871 341 T HN 0.223 nan 8.240 nan 0.000 0.454 342 Y N 2.835 123.235 120.300 0.167 0.000 2.097 342 Y HA -0.171 4.377 4.550 -0.004 0.000 0.282 342 Y C 2.037 177.894 175.900 -0.073 0.000 1.152 342 Y CA 1.080 59.078 58.100 -0.169 0.000 1.136 342 Y CB -0.788 37.553 38.460 -0.197 0.000 0.975 342 Y HN 0.193 nan 8.280 nan 0.000 0.498 343 D N -0.107 120.286 120.400 -0.012 0.000 2.133 343 D HA -0.193 4.445 4.640 -0.004 0.000 0.195 343 D C 2.049 178.337 176.300 -0.019 0.000 0.997 343 D CA 1.678 55.632 54.000 -0.076 0.000 0.840 343 D CB -0.351 40.463 40.800 0.023 0.000 0.947 343 D HN 0.330 nan 8.370 nan 0.000 0.452 344 E N 0.256 120.509 120.200 0.089 0.000 2.110 344 E HA -0.089 4.259 4.350 -0.004 0.000 0.193 344 E C 2.180 178.842 176.600 0.104 0.000 0.988 344 E CA 0.241 56.709 56.400 0.114 0.000 0.804 344 E CB -0.167 29.622 29.700 0.149 0.000 0.745 344 E HN 0.077 nan 8.360 nan 0.000 0.458 345 V N 0.789 120.745 119.914 0.071 0.000 2.270 345 V HA -0.236 3.882 4.120 -0.004 0.000 0.245 345 V C 2.199 178.323 176.094 0.049 0.000 1.043 345 V CA 1.328 63.663 62.300 0.059 0.000 1.014 345 V CB -0.421 31.428 31.823 0.044 0.000 0.645 345 V HN 0.260 nan 8.190 nan 0.000 0.447 346 I N 1.478 121.980 120.570 -0.113 0.000 2.069 346 I HA -0.238 3.930 4.170 -0.004 0.000 0.237 346 I C 2.606 178.726 176.117 0.005 0.000 1.053 346 I CA 2.412 63.635 61.300 -0.128 0.000 1.311 346 I CB -1.778 36.015 38.000 -0.346 0.000 1.030 346 I HN 0.548 nan 8.210 nan 0.000 0.398 347 S N 0.666 116.370 115.700 0.007 0.000 2.626 347 S HA -0.161 4.307 4.470 -0.004 0.000 0.245 347 S C 0.661 175.320 174.600 0.099 0.000 0.973 347 S CA -0.120 58.105 58.200 0.041 0.000 0.959 347 S CB -1.463 61.757 63.200 0.033 0.000 0.762 347 S HN 0.287 nan 8.310 nan 0.000 0.539 348 F N 2.317 122.272 119.950 0.009 0.000 2.504 348 F HA 0.471 4.996 4.527 -0.003 0.000 0.369 348 F C -0.305 175.515 175.800 0.034 0.000 1.082 348 F CA -0.857 57.163 58.000 0.034 0.000 1.216 348 F CB 0.757 39.790 39.000 0.055 0.000 1.108 348 F HN -0.103 nan 8.300 nan 0.000 0.554 349 V N 8.699 128.167 119.914 -0.743 0.000 2.334 349 V HA 0.300 4.418 4.120 -0.004 0.000 0.281 349 V C -2.045 173.483 176.094 -0.944 0.000 1.016 349 V CA -1.866 60.054 62.300 -0.633 0.000 0.832 349 V CB 1.180 32.828 31.823 -0.293 0.000 0.999 349 V HN 0.665 nan 8.190 nan 0.000 0.439 350 P HA 0.118 nan 4.420 nan 0.000 0.263 350 P C -1.673 175.512 177.300 -0.192 0.000 1.195 350 P CA -0.867 62.005 63.100 -0.381 0.000 0.762 350 P CB 0.309 31.970 31.700 -0.065 0.000 0.799 351 P HA -0.127 nan 4.420 nan 0.000 0.213 351 P C -1.440 175.842 177.300 -0.030 0.000 1.176 351 P CA 1.462 64.536 63.100 -0.043 0.000 0.919 351 P CB -1.986 29.735 31.700 0.036 0.000 0.791 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.107 63.100 0.011 0.000 0.800 352 P CB 0.000 31.703 31.700 0.006 0.000 0.726