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 2bw4_1_A DATA FIRST_RESID 7 DATA SEQUENCE VDISTLPRVK VDLVKPPFVH AHDQVAKTGP RVVEFTMTIE EKKLVIDREG DATA SEQUENCE TEIHAMTFNG SVPGPLMVVH ENDYVELRLI NPDTNTLLHN IDFHAATGAL DATA SEQUENCE GGGALTQVNP GEETTLRFKA TKPGVFVYHC APEGMVPWHV TSGMNGAIMV DATA SEQUENCE LPRDGLKDEK GQPLTYDKIY YVGEQDFYVP KDEAGNYKKY ETPGEAYEDA DATA SEQUENCE VKAMRTLTPT HIVFNGAVGA LTGDHALTAA VGERVLVVHS QANRDTRPHL DATA SEQUENCE IGGHGDYVWA TGKFRNPPDL DQETWLIPGG TAGAAFYTFR QPGVYAYVNH DATA SEQUENCE NLIEAFELGA AGHFKVTGEW NDDLMTSVVK PASM 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.077 176.094 -0.028 0.000 1.182 7 V CA 0.000 62.304 62.300 0.006 0.000 1.235 7 V CB 0.000 31.844 31.823 0.035 0.000 1.184 8 D N 3.157 123.535 120.400 -0.037 0.000 2.393 8 D HA 0.344 4.984 4.640 0.000 0.000 0.232 8 D C 1.072 177.315 176.300 -0.095 0.000 1.192 8 D CA -0.009 53.956 54.000 -0.059 0.000 0.882 8 D CB 0.988 41.762 40.800 -0.043 0.000 1.038 8 D HN 0.496 nan 8.370 nan 0.000 0.499 9 I N 2.247 122.723 120.570 -0.158 0.000 2.423 9 I HA -0.293 3.878 4.170 0.000 0.000 0.254 9 I C 2.240 178.250 176.117 -0.179 0.000 1.151 9 I CA 0.994 62.139 61.300 -0.258 0.000 1.421 9 I CB -0.151 37.589 38.000 -0.434 0.000 1.079 9 I HN 0.385 nan 8.210 nan 0.000 0.431 10 S N -0.273 115.352 115.700 -0.124 0.000 2.507 10 S HA -0.146 4.325 4.470 0.000 0.000 0.235 10 S C 1.903 176.460 174.600 -0.071 0.000 0.988 10 S CA 1.254 59.398 58.200 -0.092 0.000 0.944 10 S CB -0.959 62.199 63.200 -0.071 0.000 0.762 10 S HN 0.605 nan 8.310 nan 0.000 0.526 11 T N -0.350 114.164 114.554 -0.066 0.000 3.088 11 T HA 0.334 4.684 4.350 0.000 0.000 0.259 11 T C 0.588 175.262 174.700 -0.042 0.000 1.122 11 T CA -0.244 61.828 62.100 -0.046 0.000 1.095 11 T CB -0.526 68.321 68.868 -0.035 0.000 0.930 11 T HN 0.353 nan 8.240 nan 0.000 0.508 12 L N 1.830 123.020 121.223 -0.055 0.000 2.399 12 L HA 0.448 4.788 4.340 0.000 0.000 0.266 12 L C -2.116 174.732 176.870 -0.037 0.000 1.114 12 L CA -2.649 52.169 54.840 -0.037 0.000 0.804 12 L CB 0.383 42.420 42.059 -0.037 0.000 1.146 12 L HN -0.018 nan 8.230 nan 0.000 0.451 13 P HA 0.150 nan 4.420 nan 0.000 0.267 13 P C -1.035 176.244 177.300 -0.036 0.000 1.200 13 P CA -0.048 63.035 63.100 -0.028 0.000 0.772 13 P CB 0.468 32.156 31.700 -0.020 0.000 0.855 14 R N 1.037 121.509 120.500 -0.047 0.000 2.514 14 R HA 0.656 4.997 4.340 0.000 0.000 0.301 14 R C -1.092 175.167 176.300 -0.068 0.000 0.962 14 R CA -0.919 55.144 56.100 -0.061 0.000 0.882 14 R CB 1.616 31.876 30.300 -0.067 0.000 1.143 14 R HN 0.215 nan 8.270 nan 0.000 0.452 15 V N 3.028 122.887 119.914 -0.092 0.000 2.638 15 V HA 0.287 4.407 4.120 0.000 0.000 0.306 15 V C -0.628 175.358 176.094 -0.181 0.000 1.052 15 V CA -0.858 61.376 62.300 -0.109 0.000 0.885 15 V CB 2.048 33.821 31.823 -0.084 0.000 0.999 15 V HN 0.615 nan 8.190 nan 0.000 0.424 16 K N 3.867 124.165 120.400 -0.171 0.000 2.211 16 K HA 0.663 4.984 4.320 0.000 0.000 0.275 16 K C -1.069 175.365 176.600 -0.275 0.000 1.024 16 K CA -0.377 55.777 56.287 -0.222 0.000 0.887 16 K CB 1.599 34.015 32.500 -0.140 0.000 1.084 16 K HN 0.476 nan 8.250 nan 0.000 0.463 17 V N 4.139 123.780 119.914 -0.456 0.000 2.481 17 V HA 0.156 4.276 4.120 0.000 0.000 0.286 17 V C -0.416 175.510 176.094 -0.281 0.000 1.042 17 V CA -0.564 61.442 62.300 -0.491 0.000 0.928 17 V CB 1.579 32.826 31.823 -0.961 0.000 0.986 17 V HN 0.823 nan 8.190 nan 0.000 0.462 18 D N 5.236 125.536 120.400 -0.166 0.000 2.427 18 D HA 0.384 5.024 4.640 0.000 0.000 0.226 18 D C -0.105 176.206 176.300 0.018 0.000 1.076 18 D CA -0.180 53.791 54.000 -0.048 0.000 0.849 18 D CB 1.877 42.668 40.800 -0.015 0.000 1.052 18 D HN 0.307 nan 8.370 nan 0.000 0.515 19 L N 1.367 122.636 121.223 0.076 0.000 2.464 19 L HA 0.260 4.600 4.340 0.000 0.000 0.264 19 L C 0.370 177.351 176.870 0.186 0.000 1.199 19 L CA -0.343 54.603 54.840 0.177 0.000 0.818 19 L CB 0.699 42.883 42.059 0.208 0.000 1.102 19 L HN 0.005 nan 8.230 nan 0.000 0.473 20 V N 0.813 120.873 119.914 0.244 0.000 2.960 20 V HA 0.307 4.427 4.120 0.000 0.000 0.315 20 V C -0.103 176.139 176.094 0.248 0.000 1.087 20 V CA -1.025 61.414 62.300 0.231 0.000 0.982 20 V CB 1.946 33.933 31.823 0.273 0.000 1.039 20 V HN 0.614 nan 8.190 nan 0.000 0.437 21 K N 4.236 124.777 120.400 0.234 0.000 2.322 21 K HA 0.318 4.638 4.320 0.000 0.000 0.283 21 K C -2.365 174.409 176.600 0.291 0.000 1.042 21 K CA -1.528 54.897 56.287 0.229 0.000 0.958 21 K CB 1.083 33.693 32.500 0.184 0.000 0.984 21 K HN 0.383 nan 8.250 nan 0.000 0.473 22 P HA -0.032 nan 4.420 nan 0.000 0.267 22 P C -2.352 174.978 177.300 0.050 0.000 1.200 22 P CA -1.006 62.174 63.100 0.132 0.000 0.772 22 P CB 0.303 32.017 31.700 0.023 0.000 0.855 23 P HA 0.085 nan 4.420 nan 0.000 0.255 23 P C 0.057 177.278 177.300 -0.133 0.000 1.248 23 P CA 0.116 63.085 63.100 -0.218 0.000 0.807 23 P CB 0.118 31.560 31.700 -0.431 0.000 1.150 24 F N 0.242 120.323 119.950 0.219 0.000 2.435 24 F HA 0.233 4.760 4.527 0.000 0.000 0.316 24 F C 1.159 177.069 175.800 0.183 0.000 1.220 24 F CA -0.219 57.900 58.000 0.199 0.000 1.241 24 F CB 0.264 39.361 39.000 0.163 0.000 1.234 24 F HN -0.348 nan 8.300 nan 0.000 0.569 25 V N -0.201 119.905 119.914 0.320 0.000 2.760 25 V HA 0.212 4.332 4.120 0.000 0.000 0.309 25 V C -0.831 175.402 176.094 0.231 0.000 1.077 25 V CA -1.236 61.196 62.300 0.220 0.000 0.910 25 V CB 1.646 33.545 31.823 0.126 0.000 1.008 25 V HN 0.819 nan 8.190 nan 0.000 0.424 26 H N 2.624 121.845 119.070 0.252 0.000 3.001 26 H HA 0.524 5.080 4.556 0.000 0.000 0.334 26 H C 0.366 175.863 175.328 0.281 0.000 1.034 26 H CA 0.406 56.591 56.048 0.228 0.000 1.420 26 H CB 0.411 30.296 29.762 0.206 0.000 1.405 26 H HN 0.961 nan 8.280 nan 0.000 0.593 27 A N 4.450 127.424 122.820 0.257 0.000 2.561 27 A HA 0.266 4.586 4.320 0.000 0.000 0.234 27 A C 0.145 177.866 177.584 0.229 0.000 1.055 27 A CA 0.613 52.727 52.037 0.128 0.000 0.756 27 A CB -0.391 18.658 19.000 0.081 0.000 0.986 27 A HN 1.084 nan 8.150 nan 0.000 0.505 28 H N -0.305 118.818 119.070 0.088 0.000 2.932 28 H HA 0.459 5.015 4.556 0.000 0.000 0.307 28 H C -1.948 173.432 175.328 0.088 0.000 1.391 28 H CA -1.048 55.067 56.048 0.112 0.000 1.130 28 H CB 0.691 30.488 29.762 0.058 0.000 1.836 28 H HN 0.521 nan 8.280 nan 0.000 0.522 29 D N 1.152 121.697 120.400 0.242 0.000 2.193 29 D HA 0.145 4.785 4.640 0.000 0.000 0.244 29 D C 0.844 177.334 176.300 0.318 0.000 1.064 29 D CA -0.469 53.627 54.000 0.160 0.000 0.845 29 D CB 2.854 43.727 40.800 0.121 0.000 1.148 29 D HN 0.518 nan 8.370 nan 0.000 0.464 30 Q N 0.291 120.160 119.800 0.114 0.000 2.016 30 Q HA -0.004 4.336 4.340 0.000 0.000 0.200 30 Q C 0.425 176.553 176.000 0.213 0.000 0.978 30 Q CA 0.808 56.682 55.803 0.119 0.000 0.833 30 Q CB 0.271 28.916 28.738 -0.156 0.000 0.895 30 Q HN 0.286 nan 8.270 nan 0.000 0.427 31 V N 1.498 121.448 119.914 0.062 0.000 2.432 31 V HA 0.313 4.433 4.120 0.000 0.000 0.275 31 V C -0.163 175.856 176.094 -0.125 0.000 1.043 31 V CA -0.697 61.596 62.300 -0.012 0.000 0.925 31 V CB 1.031 32.825 31.823 -0.048 0.000 0.985 31 V HN 0.252 nan 8.190 nan 0.000 0.466 32 A N 4.798 127.406 122.820 -0.354 0.000 2.524 32 A HA 0.229 4.549 4.320 0.000 0.000 0.250 32 A C 1.026 178.473 177.584 -0.230 0.000 1.078 32 A CA 0.027 51.738 52.037 -0.544 0.000 0.761 32 A CB -0.049 18.573 19.000 -0.631 0.000 1.012 32 A HN 0.927 nan 8.150 nan 0.000 0.500 33 K N 0.948 121.251 120.400 -0.161 0.000 2.404 33 K HA 0.061 4.381 4.320 0.000 0.000 0.194 33 K C 0.570 177.126 176.600 -0.073 0.000 1.023 33 K CA 0.988 57.221 56.287 -0.089 0.000 1.094 33 K CB 0.151 32.619 32.500 -0.053 0.000 0.841 33 K HN 0.913 nan 8.250 nan 0.000 0.523 34 T N -3.543 110.959 114.554 -0.087 0.000 2.804 34 T HA 0.539 4.889 4.350 0.000 0.000 0.290 34 T C 0.632 175.294 174.700 -0.064 0.000 1.099 34 T CA -0.849 61.216 62.100 -0.059 0.000 1.011 34 T CB 1.628 70.473 68.868 -0.039 0.000 1.291 34 T HN 0.029 nan 8.240 nan 0.000 0.523 35 G N 0.702 109.479 108.800 -0.038 0.000 2.525 35 G HA2 0.554 4.515 3.960 0.000 0.000 0.276 35 G HA3 0.554 4.515 3.960 0.000 0.000 0.276 35 G C -2.299 172.594 174.900 -0.012 0.000 1.388 35 G CA -1.281 43.803 45.100 -0.026 0.000 1.050 35 G HN 0.805 nan 8.290 nan 0.000 0.520 36 P HA 0.203 nan 4.420 nan 0.000 0.269 36 P C -0.580 176.758 177.300 0.062 0.000 1.209 36 P CA 0.303 63.428 63.100 0.042 0.000 0.776 36 P CB 0.910 32.651 31.700 0.068 0.000 0.876 37 R N 0.767 121.314 120.500 0.078 0.000 2.837 37 R HA 0.546 4.886 4.340 0.000 0.000 0.271 37 R C -0.920 175.445 176.300 0.109 0.000 0.993 37 R CA -1.276 54.862 56.100 0.064 0.000 0.931 37 R CB 1.853 32.167 30.300 0.025 0.000 1.206 37 R HN 0.170 nan 8.270 nan 0.000 0.474 38 V N 2.686 122.629 119.914 0.048 0.000 2.389 38 V HA 0.171 4.291 4.120 0.000 0.000 0.264 38 V C -0.143 175.926 176.094 -0.042 0.000 1.049 38 V CA -0.481 61.831 62.300 0.019 0.000 0.932 38 V CB 1.215 33.004 31.823 -0.057 0.000 1.011 38 V HN 0.403 nan 8.190 nan 0.000 0.475 39 V N 5.421 125.304 119.914 -0.052 0.000 2.364 39 V HA 0.326 4.446 4.120 0.000 0.000 0.272 39 V C 0.213 176.159 176.094 -0.247 0.000 1.036 39 V CA -0.626 61.572 62.300 -0.170 0.000 0.880 39 V CB 1.132 32.894 31.823 -0.103 0.000 0.991 39 V HN 0.894 nan 8.190 nan 0.000 0.460 40 E N 4.752 124.736 120.200 -0.360 0.000 2.146 40 E HA 0.567 4.917 4.350 0.000 0.000 0.282 40 E C -1.299 175.042 176.600 -0.432 0.000 0.989 40 E CA -0.189 56.056 56.400 -0.258 0.000 0.799 40 E CB 1.325 30.924 29.700 -0.169 0.000 1.088 40 E HN 0.537 nan 8.360 nan 0.000 0.397 41 F N 0.790 120.685 119.950 -0.091 0.000 2.561 41 F HA 0.464 4.991 4.527 0.000 0.000 0.321 41 F C 0.454 176.226 175.800 -0.047 0.000 1.065 41 F CA -0.795 57.158 58.000 -0.078 0.000 0.934 41 F CB 2.387 41.337 39.000 -0.084 0.000 1.215 41 F HN 0.186 nan 8.300 nan 0.000 0.471 42 T N 3.520 118.173 114.554 0.165 0.000 2.886 42 T HA 0.733 5.083 4.350 0.000 0.000 0.292 42 T C -1.010 173.757 174.700 0.111 0.000 1.012 42 T CA -0.557 61.608 62.100 0.109 0.000 0.982 42 T CB 0.738 69.644 68.868 0.063 0.000 1.018 42 T HN 0.565 nan 8.240 nan 0.000 0.451 43 M N 2.944 122.604 119.600 0.099 0.000 2.457 43 M HA 0.407 4.887 4.480 0.000 0.000 0.300 43 M C -0.804 175.569 176.300 0.122 0.000 1.141 43 M CA -0.793 54.576 55.300 0.115 0.000 0.901 43 M CB 2.816 35.482 32.600 0.109 0.000 1.687 43 M HN 0.495 nan 8.290 nan 0.000 0.449 44 T N 3.159 117.783 114.554 0.115 0.000 2.770 44 T HA 0.562 4.912 4.350 0.000 0.000 0.283 44 T C -0.034 174.706 174.700 0.067 0.000 0.988 44 T CA -0.502 61.648 62.100 0.083 0.000 0.957 44 T CB 0.641 69.544 68.868 0.059 0.000 0.930 44 T HN 0.429 nan 8.240 nan 0.000 0.443 45 I N 3.430 124.012 120.570 0.020 0.000 2.648 45 I HA 0.151 4.321 4.170 0.000 0.000 0.284 45 I C 0.620 176.672 176.117 -0.108 0.000 1.153 45 I CA 0.283 61.511 61.300 -0.119 0.000 1.426 45 I CB 0.467 38.316 38.000 -0.252 0.000 1.381 45 I HN 0.568 nan 8.210 nan 0.000 0.571 46 E N 5.961 126.077 120.200 -0.140 0.000 2.265 46 E HA 0.316 4.666 4.350 0.000 0.000 0.262 46 E C -1.291 175.236 176.600 -0.121 0.000 0.889 46 E CA -0.677 55.669 56.400 -0.089 0.000 0.789 46 E CB 1.638 31.315 29.700 -0.039 0.000 1.221 46 E HN 0.496 nan 8.360 nan 0.000 0.414 47 E N 3.699 123.847 120.200 -0.087 0.000 2.259 47 E HA 0.212 4.563 4.350 0.000 0.000 0.281 47 E C -0.407 176.176 176.600 -0.028 0.000 1.037 47 E CA -0.170 56.192 56.400 -0.063 0.000 0.854 47 E CB 0.840 30.532 29.700 -0.013 0.000 1.051 47 E HN 0.356 nan 8.360 nan 0.000 0.409 48 K N 1.604 121.982 120.400 -0.037 0.000 2.575 48 K HA 0.395 4.715 4.320 0.000 0.000 0.279 48 K C -1.086 175.456 176.600 -0.097 0.000 0.969 48 K CA -1.077 55.184 56.287 -0.043 0.000 0.868 48 K CB 1.413 33.884 32.500 -0.049 0.000 1.457 48 K HN 0.079 nan 8.250 nan 0.000 0.426 49 K N 1.665 121.977 120.400 -0.146 0.000 2.326 49 K HA 0.347 4.667 4.320 0.000 0.000 0.275 49 K C -0.619 175.866 176.600 -0.192 0.000 1.018 49 K CA -0.263 55.867 56.287 -0.262 0.000 0.962 49 K CB 0.529 32.858 32.500 -0.285 0.000 0.953 49 K HN 0.385 nan 8.250 nan 0.000 0.475 50 L N 2.466 123.552 121.223 -0.228 0.000 2.431 50 L HA 0.355 4.695 4.340 0.000 0.000 0.266 50 L C -0.826 175.905 176.870 -0.232 0.000 0.978 50 L CA -1.262 53.461 54.840 -0.195 0.000 0.822 50 L CB 2.186 44.135 42.059 -0.183 0.000 1.310 50 L HN 0.290 nan 8.230 nan 0.000 0.409 51 V N 4.222 124.030 119.914 -0.178 0.000 2.406 51 V HA 0.188 4.309 4.120 0.000 0.000 0.272 51 V C 0.931 176.914 176.094 -0.184 0.000 1.043 51 V CA -0.077 62.120 62.300 -0.173 0.000 0.915 51 V CB 1.344 33.101 31.823 -0.110 0.000 0.988 51 V HN 0.736 nan 8.190 nan 0.000 0.466 52 I N 0.585 121.002 120.570 -0.255 0.000 4.139 52 I HA 0.443 4.613 4.170 0.000 0.000 0.335 52 I C 0.160 176.192 176.117 -0.142 0.000 1.327 52 I CA -0.114 61.026 61.300 -0.267 0.000 1.112 52 I CB 0.595 38.266 38.000 -0.548 0.000 1.058 52 I HN 0.648 nan 8.210 nan 0.000 0.396 53 D N -0.360 119.992 120.400 -0.080 0.000 2.626 53 D HA 0.297 4.937 4.640 0.000 0.000 0.278 53 D C 0.617 176.926 176.300 0.016 0.000 1.211 53 D CA -0.835 53.181 54.000 0.026 0.000 0.903 53 D CB 0.828 41.726 40.800 0.163 0.000 1.408 53 D HN -0.257 nan 8.370 nan 0.000 0.454 54 R N -0.088 120.433 120.500 0.034 0.000 2.235 54 R HA 0.040 4.380 4.340 0.000 0.000 0.213 54 R C 0.822 177.139 176.300 0.029 0.000 1.059 54 R CA 0.769 56.883 56.100 0.023 0.000 0.997 54 R CB -0.572 29.742 30.300 0.023 0.000 0.884 54 R HN 0.545 nan 8.270 nan 0.000 0.462 55 E N -0.170 120.061 120.200 0.050 0.000 2.427 55 E HA 0.061 4.411 4.350 0.000 0.000 0.196 55 E C 0.997 177.623 176.600 0.043 0.000 1.028 55 E CA 0.848 57.282 56.400 0.056 0.000 0.864 55 E CB 0.015 29.774 29.700 0.097 0.000 0.813 55 E HN 0.514 nan 8.360 nan 0.000 0.514 56 G N 0.401 109.214 108.800 0.022 0.000 2.141 56 G HA2 -0.268 3.692 3.960 0.000 0.000 0.231 56 G HA3 -0.268 3.692 3.960 0.000 0.000 0.231 56 G C 0.286 175.174 174.900 -0.019 0.000 0.984 56 G CA 0.177 45.275 45.100 -0.005 0.000 0.660 56 G HN 0.237 nan 8.290 nan 0.000 0.525 57 T N 0.861 115.408 114.554 -0.012 0.000 2.867 57 T HA 0.375 4.725 4.350 0.000 0.000 0.297 57 T C 0.213 174.804 174.700 -0.181 0.000 0.989 57 T CA 0.886 62.947 62.100 -0.066 0.000 1.159 57 T CB 1.454 70.252 68.868 -0.116 0.000 0.928 57 T HN 0.474 nan 8.240 nan 0.000 0.538 58 E N 3.151 123.252 120.200 -0.163 0.000 2.176 58 E HA 0.540 4.890 4.350 0.000 0.000 0.267 58 E C -0.383 176.067 176.600 -0.252 0.000 0.893 58 E CA -0.811 55.461 56.400 -0.212 0.000 0.761 58 E CB 0.787 30.393 29.700 -0.156 0.000 1.133 58 E HN 0.689 nan 8.360 nan 0.000 0.409 59 I N -0.005 120.361 120.570 -0.340 0.000 3.023 59 I HA 0.465 4.635 4.170 0.000 0.000 0.312 59 I C -0.466 175.436 176.117 -0.358 0.000 1.056 59 I CA -1.025 60.090 61.300 -0.309 0.000 1.033 59 I CB 1.886 39.627 38.000 -0.431 0.000 1.233 59 I HN 0.460 nan 8.210 nan 0.000 0.462 60 H N 3.021 122.011 119.070 -0.133 0.000 2.741 60 H HA 0.541 5.097 4.556 0.000 0.000 0.282 60 H C -0.190 175.053 175.328 -0.141 0.000 1.122 60 H CA -0.347 55.633 56.048 -0.114 0.000 1.293 60 H CB 1.146 30.861 29.762 -0.078 0.000 1.415 60 H HN 0.804 nan 8.280 nan 0.000 0.472 61 A N 4.317 127.085 122.820 -0.087 0.000 2.286 61 A HA 0.578 4.898 4.320 0.000 0.000 0.286 61 A C 0.234 177.750 177.584 -0.113 0.000 1.097 61 A CA -0.567 51.422 52.037 -0.081 0.000 0.821 61 A CB 0.730 19.692 19.000 -0.064 0.000 1.076 61 A HN 0.677 nan 8.150 nan 0.000 0.490 62 M N 2.377 121.884 119.600 -0.155 0.000 2.134 62 M HA 0.363 4.843 4.480 0.000 0.000 0.310 62 M C -0.388 175.758 176.300 -0.256 0.000 0.966 62 M CA -0.309 54.845 55.300 -0.243 0.000 0.922 62 M CB 1.808 34.208 32.600 -0.334 0.000 1.537 62 M HN 0.867 nan 8.290 nan 0.000 0.424 63 T N -0.418 113.967 114.554 -0.282 0.000 2.907 63 T HA 0.711 5.061 4.350 0.000 0.000 0.292 63 T C -0.837 173.685 174.700 -0.298 0.000 1.043 63 T CA -0.608 61.371 62.100 -0.201 0.000 1.003 63 T CB 1.328 70.161 68.868 -0.060 0.000 1.084 63 T HN 0.292 nan 8.240 nan 0.000 0.483 64 F N 2.536 122.492 119.950 0.011 0.000 2.404 64 F HA 0.440 4.967 4.527 0.000 0.000 0.358 64 F C 1.270 177.104 175.800 0.057 0.000 1.120 64 F CA -0.422 57.602 58.000 0.039 0.000 1.144 64 F CB 0.389 39.468 39.000 0.132 0.000 1.133 64 F HN 0.766 nan 8.300 nan 0.000 0.495 65 N N 2.073 120.893 118.700 0.200 0.000 2.800 65 N HA -0.198 4.542 4.740 0.000 0.000 0.250 65 N C 0.978 176.551 175.510 0.104 0.000 1.078 65 N CA 1.370 54.509 53.050 0.148 0.000 0.804 65 N CB -1.160 37.433 38.487 0.176 0.000 1.135 65 N HN 1.073 nan 8.380 nan 0.000 0.565 66 G N -2.537 106.304 108.800 0.068 0.000 2.175 66 G HA2 -0.228 3.732 3.960 0.000 0.000 0.244 66 G HA3 -0.228 3.732 3.960 0.000 0.000 0.244 66 G C -0.035 174.889 174.900 0.040 0.000 0.982 66 G CA 0.892 46.015 45.100 0.038 0.000 0.641 66 G HN 1.467 nan 8.290 nan 0.000 0.527 67 S N -1.234 114.509 115.700 0.071 0.000 2.599 67 S HA 0.821 5.291 4.470 0.000 0.000 0.294 67 S C -0.706 173.935 174.600 0.067 0.000 1.094 67 S CA -0.562 57.676 58.200 0.064 0.000 0.931 67 S CB 3.118 66.371 63.200 0.088 0.000 1.093 67 S HN 1.018 nan 8.310 nan 0.000 0.488 68 V N 3.436 123.375 119.914 0.041 0.000 2.378 68 V HA 0.515 4.635 4.120 0.000 0.000 0.288 68 V C -2.095 173.985 176.094 -0.022 0.000 1.016 68 V CA -1.861 60.458 62.300 0.032 0.000 0.840 68 V CB 1.386 33.250 31.823 0.069 0.000 0.994 68 V HN 0.855 nan 8.190 nan 0.000 0.431 69 P HA 0.177 nan 4.420 nan 0.000 0.274 69 P C 0.390 177.760 177.300 0.117 0.000 1.260 69 P CA 0.091 63.188 63.100 -0.004 0.000 0.793 69 P CB 0.848 32.493 31.700 -0.092 0.000 1.048 70 G N 0.572 109.495 108.800 0.205 0.000 2.699 70 G HA2 0.271 4.231 3.960 0.000 0.000 0.246 70 G HA3 0.271 4.231 3.960 0.000 0.000 0.246 70 G C -2.273 172.832 174.900 0.343 0.000 1.219 70 G CA -0.891 44.405 45.100 0.326 0.000 0.866 70 G HN 0.436 nan 8.290 nan 0.000 0.572 71 P HA 0.140 nan 4.420 nan 0.000 0.274 71 P C -0.367 177.105 177.300 0.287 0.000 1.231 71 P CA -0.628 62.668 63.100 0.327 0.000 0.790 71 P CB 1.260 33.126 31.700 0.276 0.000 0.951 72 L N 3.142 124.484 121.223 0.198 0.000 2.410 72 L HA 0.207 4.547 4.340 0.000 0.000 0.273 72 L C 0.292 177.245 176.870 0.137 0.000 1.144 72 L CA 0.372 55.186 54.840 -0.044 0.000 0.863 72 L CB -0.345 41.585 42.059 -0.214 0.000 1.140 72 L HN 0.315 nan 8.230 nan 0.000 0.463 73 M N 4.972 124.621 119.600 0.082 0.000 2.233 73 M HA 0.474 4.954 4.480 0.000 0.000 0.355 73 M C -0.940 175.443 176.300 0.138 0.000 1.191 73 M CA -0.561 54.784 55.300 0.074 0.000 1.101 73 M CB 1.619 33.949 32.600 -0.450 0.000 1.592 73 M HN 0.302 nan 8.290 nan 0.000 0.461 74 V N 4.102 124.288 119.914 0.453 0.000 2.577 74 V HA 0.705 4.825 4.120 0.000 0.000 0.303 74 V C -0.342 175.883 176.094 0.219 0.000 1.042 74 V CA -0.732 61.616 62.300 0.081 0.000 0.872 74 V CB 1.742 33.295 31.823 -0.450 0.000 0.998 74 V HN 0.771 nan 8.190 nan 0.000 0.423 75 V N 1.742 121.677 119.914 0.036 0.000 3.105 75 V HA 0.749 4.869 4.120 0.000 0.000 0.311 75 V C -0.977 174.996 176.094 -0.202 0.000 1.287 75 V CA -0.861 61.456 62.300 0.028 0.000 1.066 75 V CB 2.262 34.130 31.823 0.074 0.000 1.105 75 V HN 0.830 nan 8.190 nan 0.000 0.462 76 H N -0.418 118.679 119.070 0.046 0.000 2.616 76 H HA 0.558 5.114 4.556 0.000 0.000 0.353 76 H C -0.229 175.102 175.328 0.006 0.000 1.170 76 H CA -0.200 55.868 56.048 0.033 0.000 1.212 76 H CB 1.335 31.112 29.762 0.024 0.000 1.653 76 H HN 0.934 nan 8.280 nan 0.000 0.537 77 E N 1.304 121.587 120.200 0.138 0.000 2.529 77 E HA -0.173 4.177 4.350 0.000 0.000 0.259 77 E C -0.152 176.456 176.600 0.013 0.000 0.966 77 E CA 0.270 56.709 56.400 0.066 0.000 0.937 77 E CB 0.095 29.844 29.700 0.081 0.000 0.923 77 E HN 0.670 nan 8.360 nan 0.000 0.468 78 N N 2.122 120.778 118.700 -0.073 0.000 2.965 78 N HA -0.166 4.574 4.740 0.000 0.000 0.232 78 N C -0.957 174.413 175.510 -0.233 0.000 0.913 78 N CA 1.234 54.186 53.050 -0.163 0.000 0.981 78 N CB -1.059 37.376 38.487 -0.088 0.000 1.077 78 N HN 0.541 nan 8.380 nan 0.000 0.589 79 D N -0.039 120.275 120.400 -0.145 0.000 2.361 79 D HA 0.159 4.799 4.640 0.000 0.000 0.239 79 D C 0.444 176.529 176.300 -0.359 0.000 1.200 79 D CA 0.427 54.350 54.000 -0.128 0.000 0.915 79 D CB 0.219 41.012 40.800 -0.011 0.000 1.170 79 D HN 0.077 nan 8.370 nan 0.000 0.444 80 Y N -0.556 119.664 120.300 -0.134 0.000 2.330 80 Y HA 0.344 4.894 4.550 0.000 0.000 0.336 80 Y C 0.279 175.993 175.900 -0.310 0.000 1.036 80 Y CA -0.865 57.097 58.100 -0.231 0.000 1.125 80 Y CB 1.290 39.653 38.460 -0.161 0.000 1.194 80 Y HN -0.084 nan 8.280 nan 0.000 0.469 81 V N 3.424 123.042 119.914 -0.494 0.000 2.383 81 V HA 0.227 4.347 4.120 0.000 0.000 0.275 81 V C -0.238 175.634 176.094 -0.370 0.000 1.036 81 V CA -0.777 61.209 62.300 -0.524 0.000 0.889 81 V CB 1.177 32.251 31.823 -1.247 0.000 0.985 81 V HN 0.753 nan 8.190 nan 0.000 0.459 82 E N 4.540 124.681 120.200 -0.098 0.000 2.141 82 E HA 0.480 4.830 4.350 0.000 0.000 0.259 82 E C -1.443 175.179 176.600 0.036 0.000 0.883 82 E CA -0.749 55.620 56.400 -0.051 0.000 0.744 82 E CB 1.510 31.184 29.700 -0.044 0.000 1.150 82 E HN 0.576 nan 8.360 nan 0.000 0.420 83 L N 4.685 125.925 121.223 0.029 0.000 2.287 83 L HA 0.455 4.795 4.340 0.000 0.000 0.287 83 L C -0.766 176.150 176.870 0.076 0.000 1.022 83 L CA -0.334 54.556 54.840 0.085 0.000 0.814 83 L CB 1.081 43.192 42.059 0.086 0.000 1.217 83 L HN 0.463 nan 8.230 nan 0.000 0.420 84 R N 4.800 125.345 120.500 0.076 0.000 2.216 84 R HA 0.466 4.806 4.340 0.000 0.000 0.332 84 R C -1.180 175.167 176.300 0.078 0.000 1.056 84 R CA -0.638 55.501 56.100 0.065 0.000 0.901 84 R CB 0.873 31.203 30.300 0.049 0.000 1.039 84 R HN 0.509 nan 8.270 nan 0.000 0.456 85 L N 5.715 126.989 121.223 0.085 0.000 2.305 85 L HA 0.489 4.829 4.340 0.000 0.000 0.284 85 L C -1.005 175.922 176.870 0.095 0.000 1.013 85 L CA -0.280 54.623 54.840 0.105 0.000 0.819 85 L CB 1.239 43.374 42.059 0.127 0.000 1.227 85 L HN 0.533 nan 8.230 nan 0.000 0.417 86 I N 4.678 125.304 120.570 0.093 0.000 2.378 86 I HA 0.383 4.553 4.170 0.000 0.000 0.291 86 I C -0.424 175.737 176.117 0.072 0.000 0.992 86 I CA -0.550 60.794 61.300 0.073 0.000 1.154 86 I CB 1.656 39.692 38.000 0.059 0.000 1.315 86 I HN 0.560 nan 8.210 nan 0.000 0.448 87 N N 8.688 127.432 118.700 0.073 0.000 2.706 87 N HA 0.377 5.118 4.740 0.000 0.000 0.240 87 N C -2.670 172.878 175.510 0.062 0.000 1.039 87 N CA -2.195 50.903 53.050 0.078 0.000 0.888 87 N CB 1.213 39.774 38.487 0.124 0.000 1.128 87 N HN 0.175 nan 8.380 nan 0.000 0.512 88 P HA 0.072 nan 4.420 nan 0.000 0.268 88 P C 0.094 177.417 177.300 0.040 0.000 1.208 88 P CA -0.040 63.083 63.100 0.038 0.000 0.777 88 P CB 0.821 32.538 31.700 0.029 0.000 0.875 89 D N -0.401 120.018 120.400 0.032 0.000 2.392 89 D HA -0.120 4.520 4.640 0.000 0.000 0.228 89 D C 1.094 177.410 176.300 0.027 0.000 1.003 89 D CA 1.032 55.050 54.000 0.029 0.000 0.917 89 D CB -1.116 39.698 40.800 0.024 0.000 0.890 89 D HN 0.369 nan 8.370 nan 0.000 0.532 90 T N -3.607 110.963 114.554 0.026 0.000 3.085 90 T HA -0.007 4.343 4.350 0.000 0.000 0.263 90 T C 0.887 175.603 174.700 0.028 0.000 1.127 90 T CA -0.254 61.860 62.100 0.024 0.000 1.103 90 T CB -0.226 68.653 68.868 0.020 0.000 0.921 90 T HN -0.046 nan 8.240 nan 0.000 0.510 91 N N 1.314 120.037 118.700 0.038 0.000 2.408 91 N HA 0.324 5.065 4.740 0.000 0.000 0.260 91 N C 0.866 176.406 175.510 0.049 0.000 1.242 91 N CA -0.125 52.958 53.050 0.054 0.000 0.959 91 N CB 1.289 39.830 38.487 0.091 0.000 1.201 91 N HN 0.091 nan 8.380 nan 0.000 0.511 92 T N -0.254 114.330 114.554 0.049 0.000 3.042 92 T HA 0.289 4.639 4.350 0.000 0.000 0.245 92 T C 0.800 175.504 174.700 0.007 0.000 1.029 92 T CA 0.291 62.405 62.100 0.023 0.000 1.120 92 T CB 0.280 69.155 68.868 0.011 0.000 0.917 92 T HN 0.196 nan 8.240 nan 0.000 0.467 93 L N 1.006 122.223 121.223 -0.011 0.000 2.332 93 L HA 0.607 4.947 4.340 0.000 0.000 0.269 93 L C -0.474 176.235 176.870 -0.268 0.000 1.016 93 L CA -1.200 53.556 54.840 -0.140 0.000 0.809 93 L CB 1.556 43.472 42.059 -0.240 0.000 1.280 93 L HN 0.105 nan 8.230 nan 0.000 0.447 94 L N 1.316 122.383 121.223 -0.261 0.000 2.380 94 L HA 0.312 4.652 4.340 0.000 0.000 0.273 94 L C -0.588 175.997 176.870 -0.474 0.000 1.138 94 L CA 0.212 54.910 54.840 -0.236 0.000 0.832 94 L CB 0.105 42.090 42.059 -0.124 0.000 1.124 94 L HN 0.498 nan 8.230 nan 0.000 0.454 95 H N 2.984 122.058 119.070 0.008 0.000 2.960 95 H HA 0.584 5.140 4.556 0.000 0.000 0.338 95 H C -0.995 174.335 175.328 0.004 0.000 1.261 95 H CA -0.832 55.207 56.048 -0.015 0.000 1.136 95 H CB 1.986 31.750 29.762 0.004 0.000 1.875 95 H HN 0.757 nan 8.280 nan 0.000 0.550 96 N N 0.233 119.040 118.700 0.178 0.000 3.449 96 N HA 0.379 5.119 4.740 0.000 0.000 0.312 96 N C -1.528 174.104 175.510 0.203 0.000 1.582 96 N CA -0.674 52.462 53.050 0.144 0.000 0.850 96 N CB 1.872 40.400 38.487 0.068 0.000 1.822 96 N HN 0.630 nan 8.380 nan 0.000 0.577 97 I N -0.753 119.882 120.570 0.108 0.000 2.692 97 I HA 0.389 4.559 4.170 0.000 0.000 0.293 97 I C -1.855 174.194 176.117 -0.113 0.000 1.200 97 I CA -0.468 60.829 61.300 -0.004 0.000 1.036 97 I CB 1.969 39.866 38.000 -0.171 0.000 1.258 97 I HN 0.424 nan 8.210 nan 0.000 0.421 98 D N 7.055 127.293 120.400 -0.271 0.000 2.425 98 D HA 0.393 5.033 4.640 0.000 0.000 0.240 98 D C -1.240 174.826 176.300 -0.391 0.000 1.080 98 D CA 0.287 54.120 54.000 -0.279 0.000 0.836 98 D CB 1.305 41.875 40.800 -0.382 0.000 1.125 98 D HN 0.149 nan 8.370 nan 0.000 0.525 99 F N 1.334 121.141 119.950 -0.238 0.000 2.405 99 F HA 0.222 4.749 4.527 0.000 0.000 0.355 99 F C 1.894 177.597 175.800 -0.163 0.000 1.121 99 F CA -0.439 57.411 58.000 -0.249 0.000 1.112 99 F CB 1.074 39.746 39.000 -0.547 0.000 1.126 99 F HN 0.509 nan 8.300 nan 0.000 0.481 100 H N 1.902 120.973 119.070 0.002 0.000 2.521 100 H HA -0.057 4.499 4.556 0.000 0.000 0.286 100 H C 1.845 177.069 175.328 -0.173 0.000 1.034 100 H CA 0.519 56.587 56.048 0.034 0.000 1.278 100 H CB 0.455 30.357 29.762 0.232 0.000 1.386 100 H HN 0.762 nan 8.280 nan 0.000 0.567 101 A N 1.063 123.645 122.820 -0.397 0.000 2.119 101 A HA 0.245 4.566 4.320 0.000 0.000 0.216 101 A C 1.400 178.588 177.584 -0.659 0.000 1.152 101 A CA 0.574 51.936 52.037 -1.125 0.000 0.708 101 A CB -0.035 18.487 19.000 -0.798 0.000 0.805 101 A HN 0.319 nan 8.150 nan 0.000 0.460 102 A N -1.001 121.414 122.820 -0.674 0.000 2.281 102 A HA 0.641 4.962 4.320 0.000 0.000 0.329 102 A C -0.088 177.298 177.584 -0.330 0.000 1.122 102 A CA -0.229 51.355 52.037 -0.754 0.000 0.850 102 A CB 0.587 18.779 19.000 -1.346 0.000 1.207 102 A HN 0.136 nan 8.150 nan 0.000 0.495 103 T N 0.510 114.944 114.554 -0.200 0.000 2.809 103 T HA 0.683 5.033 4.350 0.000 0.000 0.284 103 T C 0.014 174.675 174.700 -0.065 0.000 0.992 103 T CA 0.544 62.584 62.100 -0.100 0.000 0.957 103 T CB 0.971 69.808 68.868 -0.052 0.000 0.942 103 T HN 2.194 nan 8.240 nan 0.000 0.439 104 G N 1.835 110.602 108.800 -0.055 0.000 2.539 104 G HA2 0.419 4.379 3.960 0.000 0.000 0.686 104 G HA3 0.419 4.379 3.960 0.000 0.000 0.686 104 G C 0.178 175.060 174.900 -0.029 0.000 1.258 104 G CA -0.246 44.837 45.100 -0.029 0.000 0.846 104 G HN 1.785 nan 8.290 nan 0.000 0.647 105 A N -0.351 122.462 122.820 -0.012 0.000 2.704 105 A HA 0.078 4.398 4.320 0.000 0.000 0.299 105 A C 1.580 179.159 177.584 -0.009 0.000 1.507 105 A CA 1.668 53.703 52.037 -0.004 0.000 0.776 105 A CB -1.841 17.163 19.000 0.006 0.000 1.027 105 A HN 2.591 nan 8.150 nan 0.000 0.475 106 L N -4.364 116.851 121.223 -0.014 0.000 4.429 106 L HA -0.281 4.059 4.340 0.000 0.000 0.422 106 L C 1.589 178.442 176.870 -0.027 0.000 1.149 106 L CA 0.920 55.753 54.840 -0.011 0.000 0.972 106 L CB -1.732 40.330 42.059 0.005 0.000 2.059 106 L HN 2.434 nan 8.230 nan 0.000 0.870 107 G N -1.974 106.795 108.800 -0.052 0.000 2.157 107 G HA2 0.142 4.102 3.960 0.000 0.000 0.239 107 G HA3 0.142 4.102 3.960 0.000 0.000 0.239 107 G C 1.027 175.886 174.900 -0.068 0.000 0.982 107 G CA 0.476 45.523 45.100 -0.087 0.000 0.650 107 G HN 1.661 nan 8.290 nan 0.000 0.527 108 G N -1.557 107.228 108.800 -0.026 0.000 2.253 108 G HA2 0.137 4.098 3.960 0.000 0.000 0.209 108 G HA3 0.137 4.098 3.960 0.000 0.000 0.209 108 G C 1.903 176.823 174.900 0.034 0.000 0.997 108 G CA 1.108 46.228 45.100 0.032 0.000 0.640 108 G HN 1.812 nan 8.290 nan 0.000 0.496 109 G N 1.068 109.873 108.800 0.007 0.000 2.432 109 G HA2 0.227 4.187 3.960 0.000 0.000 0.219 109 G HA3 0.227 4.187 3.960 0.000 0.000 0.219 109 G C 1.881 176.794 174.900 0.021 0.000 1.135 109 G CA 2.376 47.484 45.100 0.012 0.000 0.767 109 G HN 1.577 nan 8.290 nan 0.000 0.550 110 A N -0.105 122.725 122.820 0.017 0.000 2.168 110 A HA 0.325 4.646 4.320 0.000 0.000 0.215 110 A C 2.078 179.676 177.584 0.023 0.000 1.152 110 A CA 0.647 52.694 52.037 0.017 0.000 0.716 110 A CB -0.133 18.875 19.000 0.013 0.000 0.794 110 A HN 0.374 nan 8.150 nan 0.000 0.465 111 L N -0.910 120.333 121.223 0.032 0.000 2.693 111 L HA 0.092 4.432 4.340 0.000 0.000 0.235 111 L C 1.348 178.247 176.870 0.048 0.000 1.127 111 L CA 0.943 55.806 54.840 0.038 0.000 0.914 111 L CB 0.398 42.483 42.059 0.043 0.000 1.193 111 L HN 0.449 nan 8.230 nan 0.000 0.502 112 T N -4.728 109.859 114.554 0.054 0.000 3.252 112 T HA 0.205 4.556 4.350 0.000 0.000 0.286 112 T C 0.392 175.133 174.700 0.068 0.000 1.013 112 T CA -0.435 61.707 62.100 0.070 0.000 0.914 112 T CB 0.038 68.961 68.868 0.093 0.000 1.131 112 T HN 0.070 nan 8.240 nan 0.000 0.529 113 Q N 2.201 122.029 119.800 0.047 0.000 2.281 113 Q HA 0.434 4.774 4.340 0.000 0.000 0.267 113 Q C -0.282 175.744 176.000 0.044 0.000 1.053 113 Q CA -0.432 55.394 55.803 0.038 0.000 0.905 113 Q CB 0.980 29.728 28.738 0.016 0.000 1.195 113 Q HN 0.541 nan 8.270 nan 0.000 0.398 114 V N 0.505 120.456 119.914 0.061 0.000 2.444 114 V HA 0.439 4.559 4.120 0.000 0.000 0.294 114 V C -0.207 175.921 176.094 0.057 0.000 1.022 114 V CA -1.183 61.156 62.300 0.065 0.000 0.850 114 V CB 1.477 33.354 31.823 0.089 0.000 0.992 114 V HN 0.621 nan 8.190 nan 0.000 0.426 115 N N 4.028 122.749 118.700 0.035 0.000 2.424 115 N HA 0.366 5.106 4.740 0.000 0.000 0.257 115 N C -2.656 172.881 175.510 0.045 0.000 1.250 115 N CA -1.087 51.978 53.050 0.025 0.000 0.946 115 N CB 0.923 39.418 38.487 0.013 0.000 1.175 115 N HN 0.438 nan 8.380 nan 0.000 0.477 116 P HA 0.011 nan 4.420 nan 0.000 0.264 116 P C 0.686 178.009 177.300 0.038 0.000 1.183 116 P CA 0.811 63.941 63.100 0.051 0.000 0.763 116 P CB 0.217 31.942 31.700 0.041 0.000 0.807 117 G N 1.406 110.230 108.800 0.040 0.000 2.175 117 G HA2 -0.206 3.755 3.960 0.000 0.000 0.244 117 G HA3 -0.206 3.755 3.960 0.000 0.000 0.244 117 G C -0.079 174.841 174.900 0.033 0.000 0.982 117 G CA -0.263 44.856 45.100 0.032 0.000 0.641 117 G HN 0.552 nan 8.290 nan 0.000 0.527 118 E N 0.229 120.454 120.200 0.041 0.000 2.263 118 E HA 0.607 4.958 4.350 0.000 0.000 0.264 118 E C 0.020 176.649 176.600 0.049 0.000 0.923 118 E CA -0.574 55.851 56.400 0.041 0.000 0.802 118 E CB 1.454 31.178 29.700 0.040 0.000 1.228 118 E HN 0.613 nan 8.360 nan 0.000 0.417 119 E N 0.113 120.341 120.200 0.046 0.000 2.433 119 E HA 0.677 5.027 4.350 0.000 0.000 0.273 119 E C -1.110 175.519 176.600 0.050 0.000 0.950 119 E CA -0.815 55.616 56.400 0.052 0.000 0.796 119 E CB 2.474 32.202 29.700 0.046 0.000 1.330 119 E HN 0.317 nan 8.360 nan 0.000 0.455 120 T N -0.308 114.279 114.554 0.056 0.000 2.853 120 T HA 0.449 4.799 4.350 0.000 0.000 0.311 120 T C -1.575 173.158 174.700 0.055 0.000 1.307 120 T CA -0.449 61.683 62.100 0.053 0.000 1.019 120 T CB 2.074 70.979 68.868 0.060 0.000 1.264 120 T HN 0.480 nan 8.240 nan 0.000 0.497 121 T N 3.313 117.895 114.554 0.047 0.000 2.840 121 T HA 0.621 4.972 4.350 0.000 0.000 0.287 121 T C -1.152 173.577 174.700 0.049 0.000 0.991 121 T CA -0.473 61.654 62.100 0.045 0.000 0.964 121 T CB 1.097 69.981 68.868 0.026 0.000 0.954 121 T HN 0.516 nan 8.240 nan 0.000 0.438 122 L N 3.332 124.595 121.223 0.067 0.000 2.325 122 L HA 0.771 5.111 4.340 0.000 0.000 0.278 122 L C -0.217 176.688 176.870 0.058 0.000 1.023 122 L CA -0.585 54.305 54.840 0.083 0.000 0.811 122 L CB 1.344 43.487 42.059 0.140 0.000 1.249 122 L HN 0.587 nan 8.230 nan 0.000 0.431 123 R N 4.059 124.596 120.500 0.061 0.000 2.621 123 R HA 0.710 5.050 4.340 0.000 0.000 0.292 123 R C -1.797 174.578 176.300 0.125 0.000 0.969 123 R CA -0.573 55.540 56.100 0.021 0.000 0.887 123 R CB 1.346 31.645 30.300 -0.003 0.000 1.180 123 R HN 0.660 nan 8.270 nan 0.000 0.450 124 F N 0.401 120.327 119.950 -0.041 0.000 2.613 124 F HA 0.509 5.036 4.527 0.000 0.000 0.310 124 F C -1.367 174.403 175.800 -0.050 0.000 1.085 124 F CA -1.233 56.737 58.000 -0.050 0.000 0.945 124 F CB 1.365 40.275 39.000 -0.150 0.000 1.298 124 F HN 0.309 nan 8.300 nan 0.000 0.455 125 K N 2.072 122.523 120.400 0.084 0.000 2.227 125 K HA 0.706 5.026 4.320 0.000 0.000 0.280 125 K C -0.495 176.063 176.600 -0.070 0.000 1.041 125 K CA -0.606 55.524 56.287 -0.262 0.000 0.905 125 K CB 1.335 33.622 32.500 -0.356 0.000 1.068 125 K HN 0.944 nan 8.250 nan 0.000 0.470 126 A N 3.851 126.549 122.820 -0.204 0.000 3.004 126 A HA 0.084 4.405 4.320 0.000 0.000 0.286 126 A C 0.936 178.476 177.584 -0.072 0.000 1.632 126 A CA -0.372 51.627 52.037 -0.064 0.000 1.339 126 A CB -0.637 18.294 19.000 -0.115 0.000 1.136 126 A HN 0.909 nan 8.150 nan 0.000 0.577 127 T N -1.539 112.984 114.554 -0.052 0.000 3.113 127 T HA 0.138 4.489 4.350 0.000 0.000 0.256 127 T C 0.572 175.280 174.700 0.013 0.000 1.131 127 T CA 0.705 62.783 62.100 -0.037 0.000 1.074 127 T CB -0.201 68.649 68.868 -0.030 0.000 0.944 127 T HN 0.498 nan 8.240 nan 0.000 0.516 128 K N 2.358 122.783 120.400 0.040 0.000 2.397 128 K HA 0.462 4.782 4.320 0.000 0.000 0.253 128 K C -3.074 173.676 176.600 0.251 0.000 0.932 128 K CA -2.411 53.962 56.287 0.143 0.000 0.795 128 K CB 2.454 35.079 32.500 0.209 0.000 1.159 128 K HN 0.042 nan 8.250 nan 0.000 0.424 129 P HA 0.349 nan 4.420 nan 0.000 0.284 129 P C -0.299 177.056 177.300 0.092 0.000 1.253 129 P CA -0.073 63.170 63.100 0.239 0.000 0.800 129 P CB 1.579 33.411 31.700 0.221 0.000 0.961 130 G N 0.588 109.352 108.800 -0.060 0.000 2.356 130 G HA2 0.334 4.294 3.960 0.000 0.000 0.300 130 G HA3 0.334 4.294 3.960 0.000 0.000 0.300 130 G C -1.139 173.385 174.900 -0.626 0.000 1.331 130 G CA -0.404 44.126 45.100 -0.951 0.000 0.905 130 G HN 0.489 nan 8.290 nan 0.000 0.587 131 V N -1.995 117.418 119.914 -0.835 0.000 2.539 131 V HA 0.934 5.054 4.120 0.000 0.000 0.292 131 V C -0.520 175.285 176.094 -0.481 0.000 1.045 131 V CA -0.926 61.157 62.300 -0.362 0.000 0.945 131 V CB 0.940 32.630 31.823 -0.222 0.000 0.993 131 V HN 0.786 nan 8.190 nan 0.000 0.464 132 F N 1.343 121.255 119.950 -0.063 0.000 2.601 132 F HA 0.658 5.186 4.527 0.000 0.000 0.309 132 F C 0.058 175.831 175.800 -0.045 0.000 1.089 132 F CA -0.979 57.025 58.000 0.006 0.000 0.940 132 F CB 2.147 41.193 39.000 0.077 0.000 1.273 132 F HN 0.420 nan 8.300 nan 0.000 0.450 133 V N 2.495 122.458 119.914 0.082 0.000 2.811 133 V HA 0.129 4.249 4.120 0.000 0.000 0.302 133 V C -0.705 175.237 176.094 -0.253 0.000 1.063 133 V CA -0.221 61.965 62.300 -0.190 0.000 1.088 133 V CB 0.609 32.243 31.823 -0.314 0.000 0.982 133 V HN 0.643 nan 8.190 nan 0.000 0.485 134 Y N 2.554 122.681 120.300 -0.289 0.000 2.524 134 Y HA 0.884 5.434 4.550 0.000 0.000 0.344 134 Y C -0.520 175.207 175.900 -0.289 0.000 1.012 134 Y CA -1.512 56.282 58.100 -0.511 0.000 1.068 134 Y CB 1.441 39.332 38.460 -0.948 0.000 1.249 134 Y HN 0.861 nan 8.280 nan 0.000 0.468 135 H N -0.243 118.799 119.070 -0.048 0.000 3.037 135 H HA 0.472 5.029 4.556 0.000 0.000 0.336 135 H C -1.456 174.018 175.328 0.243 0.000 1.323 135 H CA -1.505 54.630 56.048 0.145 0.000 1.159 135 H CB 0.650 30.437 29.762 0.041 0.000 1.882 135 H HN 1.141 nan 8.280 nan 0.000 0.535 136 C N 1.863 121.478 119.300 0.525 0.000 2.689 136 C HA 0.742 5.203 4.460 0.000 0.000 0.409 136 C C 0.764 175.953 174.990 0.330 0.000 1.293 136 C CA 0.735 59.965 59.018 0.352 0.000 2.136 136 C CB -0.989 26.905 27.740 0.258 0.000 2.719 136 C HN 1.035 nan 8.230 nan 0.000 0.644 137 A N 6.019 128.931 122.820 0.153 0.000 3.399 137 A HA 0.511 4.831 4.320 0.000 0.000 0.262 137 A C -2.974 174.616 177.584 0.011 0.000 1.145 137 A CA -0.628 51.495 52.037 0.143 0.000 0.916 137 A CB 0.206 19.325 19.000 0.198 0.000 1.360 137 A HN 0.706 nan 8.150 nan 0.000 0.628 138 P HA 0.244 nan 4.420 nan 0.000 0.281 138 P C -0.054 177.213 177.300 -0.054 0.000 1.252 138 P CA -0.095 62.919 63.100 -0.143 0.000 0.778 138 P CB 0.753 32.248 31.700 -0.343 0.000 0.895 139 E N 2.531 122.718 120.200 -0.021 0.000 2.529 139 E HA 0.110 4.460 4.350 0.000 0.000 0.259 139 E C 1.103 177.709 176.600 0.011 0.000 0.966 139 E CA 1.046 57.450 56.400 0.007 0.000 0.937 139 E CB -0.481 29.221 29.700 0.004 0.000 0.923 139 E HN 0.789 nan 8.360 nan 0.000 0.468 140 G N 4.237 113.060 108.800 0.039 0.000 2.205 140 G HA2 -0.246 3.714 3.960 0.000 0.000 0.261 140 G HA3 -0.246 3.714 3.960 0.000 0.000 0.261 140 G C 0.572 175.535 174.900 0.105 0.000 0.980 140 G CA 0.504 45.635 45.100 0.052 0.000 0.632 140 G HN 0.553 nan 8.290 nan 0.000 0.533 141 M N 0.460 120.143 119.600 0.138 0.000 2.687 141 M HA 0.256 4.736 4.480 0.000 0.000 0.413 141 M C 1.874 178.391 176.300 0.362 0.000 1.216 141 M CA 0.099 55.586 55.300 0.310 0.000 0.871 141 M CB 0.878 33.656 32.600 0.297 0.000 1.481 141 M HN 0.059 nan 8.290 nan 0.000 0.521 142 V N 2.376 122.423 119.914 0.221 0.000 2.237 142 V HA -0.148 3.972 4.120 0.000 0.000 0.245 142 V C -0.377 175.857 176.094 0.235 0.000 1.046 142 V CA 2.213 64.630 62.300 0.195 0.000 1.007 142 V CB -1.712 30.200 31.823 0.148 0.000 0.638 142 V HN 0.273 nan 8.190 nan 0.000 0.445 143 P HA -0.185 nan 4.420 nan 0.000 0.221 143 P C 1.419 178.879 177.300 0.266 0.000 1.150 143 P CA 1.503 64.694 63.100 0.152 0.000 0.800 143 P CB -0.164 31.574 31.700 0.063 0.000 0.787 144 W N 1.492 122.890 121.300 0.162 0.000 2.335 144 W HA -0.170 4.490 4.660 0.000 0.000 0.311 144 W C 2.440 179.067 176.519 0.180 0.000 1.213 144 W CA 1.592 59.047 57.345 0.182 0.000 1.274 144 W CB -1.355 28.300 29.460 0.325 0.000 1.148 144 W HN 0.093 nan 8.180 nan 0.000 0.498 145 H N -1.267 117.853 119.070 0.084 0.000 2.357 145 H HA -0.133 4.423 4.556 0.000 0.000 0.301 145 H C 2.204 177.514 175.328 -0.030 0.000 1.082 145 H CA 2.032 58.020 56.048 -0.099 0.000 1.342 145 H CB -0.484 29.283 29.762 0.008 0.000 1.389 145 H HN -0.002 nan 8.280 nan 0.000 0.511 146 V N 0.929 120.942 119.914 0.164 0.000 2.295 146 V HA -0.223 3.897 4.120 0.000 0.000 0.246 146 V C 2.647 178.760 176.094 0.032 0.000 1.049 146 V CA 2.274 64.616 62.300 0.069 0.000 1.024 146 V CB -0.744 31.061 31.823 -0.031 0.000 0.648 146 V HN 0.609 nan 8.190 nan 0.000 0.447 147 T N -3.355 111.248 114.554 0.082 0.000 3.148 147 T HA 0.017 4.367 4.350 0.000 0.000 0.253 147 T C 1.396 176.200 174.700 0.173 0.000 1.134 147 T CA 0.945 63.119 62.100 0.123 0.000 1.051 147 T CB -0.021 69.014 68.868 0.279 0.000 0.959 147 T HN 0.328 nan 8.240 nan 0.000 0.525 148 S N 0.495 116.243 115.700 0.080 0.000 2.605 148 S HA 0.483 4.953 4.470 0.000 0.000 0.217 148 S C 1.648 176.321 174.600 0.121 0.000 0.958 148 S CA 0.118 58.368 58.200 0.084 0.000 0.919 148 S CB -0.011 63.044 63.200 -0.241 0.000 0.780 148 S HN 0.941 nan 8.310 nan 0.000 0.507 149 G N 1.430 110.255 108.800 0.042 0.000 2.168 149 G HA2 -0.222 3.739 3.960 0.000 0.000 0.197 149 G HA3 -0.222 3.739 3.960 0.000 0.000 0.197 149 G C 0.169 175.069 174.900 -0.001 0.000 0.997 149 G CA -0.113 44.993 45.100 0.011 0.000 0.658 149 G HN 0.458 nan 8.290 nan 0.000 0.513 150 M N 1.813 121.406 119.600 -0.011 0.000 3.396 150 M HA 0.433 4.913 4.480 0.000 0.000 0.255 150 M C 0.171 176.625 176.300 0.257 0.000 1.398 150 M CA 0.025 55.311 55.300 -0.024 0.000 1.554 150 M CB -0.585 31.912 32.600 -0.171 0.000 1.070 150 M HN 0.556 nan 8.290 nan 0.000 0.587 151 N N 0.067 118.928 118.700 0.269 0.000 2.859 151 N HA 0.853 5.593 4.740 0.000 0.000 0.250 151 N C -0.856 174.595 175.510 -0.099 0.000 1.341 151 N CA -0.916 52.222 53.050 0.146 0.000 0.881 151 N CB 1.340 39.852 38.487 0.043 0.000 1.516 151 N HN 0.193 nan 8.380 nan 0.000 0.503 152 G N -0.721 107.657 108.800 -0.703 0.000 2.772 152 G HA2 0.901 4.861 3.960 0.000 0.000 0.284 152 G HA3 0.901 4.861 3.960 0.000 0.000 0.284 152 G C -1.757 172.566 174.900 -0.961 0.000 1.217 152 G CA -0.317 44.288 45.100 -0.825 0.000 0.831 152 G HN 1.062 nan 8.290 nan 0.000 0.523 153 A N -1.081 121.233 122.820 -0.844 0.000 2.609 153 A HA 0.790 5.110 4.320 0.000 0.000 0.291 153 A C -1.764 175.765 177.584 -0.091 0.000 1.096 153 A CA -0.453 51.322 52.037 -0.438 0.000 0.684 153 A CB 1.579 20.289 19.000 -0.484 0.000 1.282 153 A HN 1.513 nan 8.150 nan 0.000 0.412 154 I N 0.774 121.398 120.570 0.090 0.000 2.582 154 I HA 0.679 4.849 4.170 0.000 0.000 0.292 154 I C -0.864 175.323 176.117 0.116 0.000 1.066 154 I CA -0.969 60.412 61.300 0.135 0.000 1.053 154 I CB 1.659 39.821 38.000 0.271 0.000 1.241 154 I HN 0.838 nan 8.210 nan 0.000 0.421 155 M N 8.070 127.691 119.600 0.035 0.000 2.149 155 M HA 0.490 4.970 4.480 0.000 0.000 0.342 155 M C -1.768 174.574 176.300 0.069 0.000 1.068 155 M CA -0.621 54.710 55.300 0.051 0.000 0.991 155 M CB 1.356 33.932 32.600 -0.041 0.000 1.596 155 M HN 0.407 nan 8.290 nan 0.000 0.439 156 V N 7.071 127.090 119.914 0.175 0.000 2.275 156 V HA 0.330 4.450 4.120 0.000 0.000 0.272 156 V C -0.055 176.138 176.094 0.164 0.000 1.028 156 V CA -0.608 61.773 62.300 0.134 0.000 0.810 156 V CB 0.700 32.642 31.823 0.199 0.000 1.043 156 V HN 0.833 nan 8.190 nan 0.000 0.453 157 L N 7.005 128.219 121.223 -0.015 0.000 2.417 157 L HA 0.357 4.697 4.340 0.000 0.000 0.268 157 L C -2.031 174.895 176.870 0.093 0.000 1.158 157 L CA -1.589 53.242 54.840 -0.016 0.000 0.819 157 L CB 1.061 42.983 42.059 -0.229 0.000 1.112 157 L HN 0.369 nan 8.230 nan 0.000 0.458 158 P HA 0.046 nan 4.420 nan 0.000 0.268 158 P C -0.026 177.377 177.300 0.173 0.000 1.208 158 P CA -0.041 63.118 63.100 0.099 0.000 0.777 158 P CB 0.476 32.188 31.700 0.020 0.000 0.875 159 R N 1.010 121.587 120.500 0.128 0.000 2.148 159 R HA -0.127 4.213 4.340 0.000 0.000 0.227 159 R C 0.809 177.113 176.300 0.007 0.000 1.103 159 R CA 1.294 57.433 56.100 0.065 0.000 0.983 159 R CB -0.284 30.013 30.300 -0.006 0.000 0.874 159 R HN 0.516 nan 8.270 nan 0.000 0.451 160 D N -0.163 120.243 120.400 0.010 0.000 2.491 160 D HA 0.151 4.791 4.640 0.000 0.000 0.228 160 D C 0.235 176.520 176.300 -0.025 0.000 1.183 160 D CA 0.465 54.454 54.000 -0.018 0.000 0.827 160 D CB 0.207 40.993 40.800 -0.023 0.000 0.989 160 D HN 0.300 nan 8.370 nan 0.000 0.494 161 G N -0.019 108.778 108.800 -0.004 0.000 2.750 161 G HA2 -0.249 3.711 3.960 0.000 0.000 0.228 161 G HA3 -0.249 3.711 3.960 0.000 0.000 0.228 161 G C -0.312 174.500 174.900 -0.148 0.000 1.367 161 G CA -0.329 44.736 45.100 -0.059 0.000 0.871 161 G HN 0.285 nan 8.290 nan 0.000 0.560 162 L N 0.293 121.389 121.223 -0.212 0.000 2.418 162 L HA 0.576 4.916 4.340 0.000 0.000 0.265 162 L C 0.553 177.329 176.870 -0.158 0.000 1.143 162 L CA -0.488 54.175 54.840 -0.296 0.000 0.809 162 L CB 0.887 42.739 42.059 -0.344 0.000 1.124 162 L HN 0.453 nan 8.230 nan 0.000 0.456 163 K N 0.974 121.326 120.400 -0.080 0.000 2.426 163 K HA 0.332 4.653 4.320 0.000 0.000 0.251 163 K C -1.046 175.539 176.600 -0.026 0.000 0.941 163 K CA -0.822 55.431 56.287 -0.058 0.000 0.808 163 K CB 2.204 34.695 32.500 -0.015 0.000 1.265 163 K HN 0.599 nan 8.250 nan 0.000 0.432 164 D N 0.269 120.561 120.400 -0.180 0.000 2.440 164 D HA -0.051 4.589 4.640 0.000 0.000 0.269 164 D C 0.949 177.208 176.300 -0.068 0.000 1.249 164 D CA -0.113 53.739 54.000 -0.246 0.000 1.055 164 D CB 0.477 41.031 40.800 -0.411 0.000 1.104 164 D HN 0.492 nan 8.370 nan 0.000 0.561 165 E N -0.069 120.113 120.200 -0.030 0.000 2.409 165 E HA -0.202 4.148 4.350 0.000 0.000 0.198 165 E C 0.645 177.244 176.600 -0.001 0.000 1.024 165 E CA 1.021 57.419 56.400 -0.004 0.000 0.861 165 E CB -0.296 29.401 29.700 -0.005 0.000 0.788 165 E HN 0.575 nan 8.360 nan 0.000 0.521 166 K N -0.364 120.029 120.400 -0.011 0.000 2.358 166 K HA 0.234 4.554 4.320 0.000 0.000 0.200 166 K C 0.797 177.387 176.600 -0.015 0.000 1.030 166 K CA 0.369 56.649 56.287 -0.011 0.000 1.097 166 K CB 0.767 33.260 32.500 -0.011 0.000 0.862 166 K HN 0.260 nan 8.250 nan 0.000 0.534 167 G N 1.363 110.152 108.800 -0.020 0.000 2.176 167 G HA2 -0.257 3.703 3.960 0.000 0.000 0.253 167 G HA3 -0.257 3.703 3.960 0.000 0.000 0.253 167 G C -0.071 174.805 174.900 -0.040 0.000 0.979 167 G CA -0.091 44.997 45.100 -0.020 0.000 0.641 167 G HN 0.242 nan 8.290 nan 0.000 0.530 168 Q N 0.808 120.571 119.800 -0.060 0.000 2.306 168 Q HA 0.556 4.896 4.340 0.000 0.000 0.241 168 Q C -2.154 173.780 176.000 -0.111 0.000 0.948 168 Q CA -1.572 54.186 55.803 -0.074 0.000 0.886 168 Q CB 0.873 29.568 28.738 -0.073 0.000 1.227 168 Q HN 0.222 nan 8.270 nan 0.000 0.457 169 P HA 0.109 nan 4.420 nan 0.000 0.271 169 P C -0.984 176.202 177.300 -0.190 0.000 1.218 169 P CA 0.111 63.137 63.100 -0.124 0.000 0.780 169 P CB 0.547 32.195 31.700 -0.087 0.000 0.901 170 L N 2.302 123.385 121.223 -0.233 0.000 2.349 170 L HA 0.454 4.794 4.340 0.000 0.000 0.278 170 L C -0.177 176.645 176.870 -0.079 0.000 0.996 170 L CA -0.205 54.429 54.840 -0.343 0.000 0.825 170 L CB 1.932 43.545 42.059 -0.745 0.000 1.243 170 L HN 0.244 nan 8.230 nan 0.000 0.412 171 T N 1.691 116.314 114.554 0.114 0.000 2.809 171 T HA 0.441 4.791 4.350 0.000 0.000 0.284 171 T C -0.713 174.160 174.700 0.287 0.000 0.992 171 T CA -0.480 61.673 62.100 0.088 0.000 0.957 171 T CB 0.710 69.565 68.868 -0.022 0.000 0.942 171 T HN 0.304 nan 8.240 nan 0.000 0.439 172 Y N 0.755 121.211 120.300 0.259 0.000 2.301 172 Y HA 0.524 5.074 4.550 0.000 0.000 0.325 172 Y C 0.692 176.587 175.900 -0.008 0.000 1.203 172 Y CA -1.035 57.095 58.100 0.050 0.000 1.255 172 Y CB 0.580 39.035 38.460 -0.009 0.000 1.232 172 Y HN 0.438 nan 8.280 nan 0.000 0.501 173 D N 1.317 121.772 120.400 0.092 0.000 2.240 173 D HA 0.046 4.686 4.640 0.000 0.000 0.206 173 D C -0.133 176.213 176.300 0.077 0.000 0.963 173 D CA 1.007 55.035 54.000 0.046 0.000 0.863 173 D CB 0.363 41.178 40.800 0.024 0.000 0.973 173 D HN 0.579 nan 8.370 nan 0.000 0.501 174 K N 0.194 120.657 120.400 0.104 0.000 2.477 174 K HA 0.603 4.923 4.320 0.000 0.000 0.255 174 K C -0.965 175.606 176.600 -0.049 0.000 0.952 174 K CA -0.673 55.610 56.287 -0.005 0.000 0.826 174 K CB 3.313 35.754 32.500 -0.098 0.000 1.331 174 K HN -0.119 nan 8.250 nan 0.000 0.437 175 I N 1.461 121.907 120.570 -0.206 0.000 2.647 175 I HA 0.469 4.640 4.170 0.000 0.000 0.295 175 I C -1.798 174.094 176.117 -0.376 0.000 1.078 175 I CA -0.774 60.365 61.300 -0.268 0.000 1.048 175 I CB 1.383 39.233 38.000 -0.251 0.000 1.239 175 I HN 0.562 nan 8.210 nan 0.000 0.421 176 Y N 5.736 126.008 120.300 -0.046 0.000 2.545 176 Y HA 0.433 4.983 4.550 0.000 0.000 0.348 176 Y C -1.207 174.681 175.900 -0.021 0.000 1.002 176 Y CA -0.618 57.424 58.100 -0.096 0.000 1.039 176 Y CB 1.751 40.085 38.460 -0.209 0.000 1.271 176 Y HN 0.402 nan 8.280 nan 0.000 0.467 177 Y N 2.218 122.520 120.300 0.003 0.000 2.345 177 Y HA 0.654 5.204 4.550 0.000 0.000 0.331 177 Y C -1.417 174.383 175.900 -0.166 0.000 0.959 177 Y CA -1.929 56.132 58.100 -0.065 0.000 1.204 177 Y CB 0.812 39.252 38.460 -0.034 0.000 1.135 177 Y HN 0.355 nan 8.280 nan 0.000 0.477 178 V N 6.601 126.243 119.914 -0.453 0.000 2.318 178 V HA 0.510 4.630 4.120 0.000 0.000 0.271 178 V C 0.618 176.151 176.094 -0.935 0.000 1.030 178 V CA -0.412 61.427 62.300 -0.768 0.000 0.844 178 V CB 0.903 32.212 31.823 -0.857 0.000 1.015 178 V HN 0.980 nan 8.190 nan 0.000 0.460 179 G N 3.584 111.801 108.800 -0.971 0.000 2.325 179 G HA2 0.515 4.475 3.960 0.000 0.000 0.298 179 G HA3 0.515 4.475 3.960 0.000 0.000 0.298 179 G C -0.490 174.219 174.900 -0.319 0.000 1.134 179 G CA -0.313 44.425 45.100 -0.604 0.000 0.876 179 G HN 0.713 nan 8.290 nan 0.000 0.452 180 E N 1.347 121.457 120.200 -0.150 0.000 2.151 180 E HA 0.400 4.750 4.350 0.000 0.000 0.275 180 E C -0.800 175.785 176.600 -0.026 0.000 0.936 180 E CA -0.706 55.740 56.400 0.078 0.000 0.777 180 E CB 1.252 31.139 29.700 0.311 0.000 1.108 180 E HN 0.336 nan 8.360 nan 0.000 0.401 181 Q N 3.814 123.544 119.800 -0.117 0.000 2.325 181 Q HA 0.191 4.532 4.340 0.000 0.000 0.270 181 Q C -1.666 174.098 176.000 -0.393 0.000 1.020 181 Q CA -0.823 54.777 55.803 -0.339 0.000 0.785 181 Q CB 1.263 29.630 28.738 -0.618 0.000 1.259 181 Q HN 0.551 nan 8.270 nan 0.000 0.452 182 D N 3.525 123.738 120.400 -0.310 0.000 2.295 182 D HA 0.239 4.879 4.640 0.000 0.000 0.248 182 D C -0.784 175.286 176.300 -0.384 0.000 1.154 182 D CA -0.105 53.725 54.000 -0.284 0.000 0.857 182 D CB 0.342 41.077 40.800 -0.109 0.000 1.117 182 D HN 0.228 nan 8.370 nan 0.000 0.468 183 F N 1.030 120.839 119.950 -0.235 0.000 2.470 183 F HA 0.348 4.876 4.527 0.000 0.000 0.329 183 F C -0.215 175.332 175.800 -0.422 0.000 1.072 183 F CA -1.021 56.880 58.000 -0.166 0.000 0.989 183 F CB 1.419 40.341 39.000 -0.129 0.000 1.193 183 F HN 0.201 nan 8.300 nan 0.000 0.481 184 Y N 1.364 121.833 120.300 0.281 0.000 2.658 184 Y HA 0.421 4.971 4.550 0.000 0.000 0.362 184 Y C -0.491 175.511 175.900 0.170 0.000 1.017 184 Y CA -0.905 57.311 58.100 0.193 0.000 1.134 184 Y CB 0.652 39.198 38.460 0.143 0.000 1.144 184 Y HN 0.140 nan 8.280 nan 0.000 0.655 185 V N 3.978 124.011 119.914 0.198 0.000 2.479 185 V HA 0.147 4.267 4.120 0.000 0.000 0.281 185 V C -2.016 174.226 176.094 0.247 0.000 1.031 185 V CA -1.836 60.528 62.300 0.106 0.000 1.038 185 V CB 0.597 32.276 31.823 -0.239 0.000 0.981 185 V HN 0.352 nan 8.190 nan 0.000 0.478 186 P HA 0.192 nan 4.420 nan 0.000 0.266 186 P C -0.542 176.916 177.300 0.263 0.000 1.195 186 P CA 0.068 63.306 63.100 0.230 0.000 0.768 186 P CB 0.498 32.324 31.700 0.210 0.000 0.838 187 K N 1.948 122.459 120.400 0.186 0.000 2.259 187 K HA 0.311 4.631 4.320 0.000 0.000 0.249 187 K C -0.150 176.478 176.600 0.047 0.000 0.942 187 K CA -0.850 55.505 56.287 0.113 0.000 0.816 187 K CB 1.181 33.723 32.500 0.069 0.000 1.155 187 K HN 0.461 nan 8.250 nan 0.000 0.428 188 D N 0.306 120.708 120.400 0.003 0.000 2.414 188 D HA -0.055 4.586 4.640 0.000 0.000 0.251 188 D C 0.781 177.068 176.300 -0.021 0.000 1.252 188 D CA -0.201 53.789 54.000 -0.016 0.000 0.999 188 D CB 0.511 41.289 40.800 -0.036 0.000 1.093 188 D HN 0.599 nan 8.370 nan 0.000 0.515 189 E N -0.545 119.642 120.200 -0.021 0.000 2.153 189 E HA -0.188 4.163 4.350 0.000 0.000 0.194 189 E C 1.744 178.326 176.600 -0.031 0.000 0.988 189 E CA 1.142 57.529 56.400 -0.020 0.000 0.811 189 E CB -0.428 29.261 29.700 -0.018 0.000 0.746 189 E HN 0.488 nan 8.360 nan 0.000 0.466 190 A N 0.970 123.765 122.820 -0.040 0.000 2.167 190 A HA 0.255 4.575 4.320 0.000 0.000 0.214 190 A C 1.958 179.500 177.584 -0.070 0.000 1.151 190 A CA 0.947 52.954 52.037 -0.050 0.000 0.735 190 A CB -0.346 18.624 19.000 -0.050 0.000 0.802 190 A HN 0.477 nan 8.150 nan 0.000 0.467 191 G N -1.150 107.601 108.800 -0.081 0.000 2.179 191 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 191 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 191 G C -0.090 174.677 174.900 -0.221 0.000 0.990 191 G CA 0.054 45.081 45.100 -0.121 0.000 0.646 191 G HN 0.599 nan 8.290 nan 0.000 0.517 192 N N -0.179 118.407 118.700 -0.189 0.000 2.524 192 N HA 0.560 5.300 4.740 0.000 0.000 0.283 192 N C -0.140 175.254 175.510 -0.194 0.000 1.142 192 N CA -0.633 52.260 53.050 -0.263 0.000 0.984 192 N CB 0.518 38.921 38.487 -0.141 0.000 1.155 192 N HN 0.155 nan 8.380 nan 0.000 0.467 193 Y N 1.054 121.363 120.300 0.015 0.000 2.480 193 Y HA 0.089 4.639 4.550 0.000 0.000 0.338 193 Y C 0.722 176.621 175.900 -0.000 0.000 1.220 193 Y CA 0.048 58.169 58.100 0.035 0.000 1.430 193 Y CB 0.337 38.834 38.460 0.061 0.000 1.311 193 Y HN 0.215 nan 8.280 nan 0.000 0.575 194 K N 1.905 122.416 120.400 0.185 0.000 2.118 194 K HA 0.436 4.756 4.320 0.000 0.000 0.254 194 K C 0.121 176.819 176.600 0.163 0.000 0.961 194 K CA -0.933 55.347 56.287 -0.013 0.000 0.876 194 K CB 2.141 34.587 32.500 -0.091 0.000 1.077 194 K HN 0.472 nan 8.250 nan 0.000 0.440 195 K N 0.391 120.657 120.400 -0.224 0.000 3.248 195 K HA 0.305 4.625 4.320 0.000 0.000 0.255 195 K C -1.349 182.365 176.600 11.857 0.000 1.395 195 K CA -0.087 56.726 56.287 0.877 0.000 1.139 195 K CB 0.639 33.349 32.500 0.351 0.000 2.091 195 K HN 0.533 nan 8.250 nan 0.000 0.408 196 Y N -0.137 120.196 120.300 0.055 0.000 2.623 196 Y HA -0.032 4.518 4.550 0.000 0.000 0.368 196 Y C -0.143 175.782 175.900 0.041 0.000 1.363 196 Y CA -0.406 57.721 58.100 0.046 0.000 1.821 196 Y CB -0.085 38.405 38.460 0.050 0.000 1.374 196 Y HN 0.361 nan 8.280 nan 0.000 0.573 197 E N 0.417 120.711 120.200 0.156 0.000 2.208 197 E HA -0.016 4.334 4.350 0.000 0.000 0.193 197 E C 0.954 177.617 176.600 0.105 0.000 0.988 197 E CA 1.665 58.126 56.400 0.101 0.000 0.828 197 E CB 0.373 30.111 29.700 0.064 0.000 0.763 197 E HN 0.739 nan 8.360 nan 0.000 0.478 198 T N -3.553 111.075 114.554 0.124 0.000 2.574 198 T HA 0.186 4.536 4.350 0.000 0.000 0.224 198 T C -2.232 172.501 174.700 0.056 0.000 0.792 198 T CA -0.841 61.307 62.100 0.081 0.000 1.317 198 T CB 0.406 69.305 68.868 0.052 0.000 1.590 198 T HN -0.314 nan 8.240 nan 0.000 0.456 199 P HA 0.215 nan 4.420 nan 0.000 0.220 199 P C 1.774 179.109 177.300 0.058 0.000 1.154 199 P CA 1.050 64.204 63.100 0.091 0.000 0.837 199 P CB -0.504 31.327 31.700 0.219 0.000 0.815 200 G N 0.675 109.477 108.800 0.003 0.000 2.418 200 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 200 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 200 G C 1.409 176.289 174.900 -0.033 0.000 1.158 200 G CA 0.615 45.695 45.100 -0.034 0.000 0.771 200 G HN 0.270 nan 8.290 nan 0.000 0.545 201 E N 0.458 120.632 120.200 -0.043 0.000 2.268 201 E HA 0.037 4.387 4.350 0.000 0.000 0.195 201 E C 2.723 179.290 176.600 -0.055 0.000 0.995 201 E CA 0.567 56.951 56.400 -0.027 0.000 0.836 201 E CB -0.069 29.630 29.700 -0.002 0.000 0.763 201 E HN 0.449 nan 8.360 nan 0.000 0.491 202 A N 0.350 123.084 122.820 -0.143 0.000 2.072 202 A HA -0.116 4.204 4.320 0.000 0.000 0.216 202 A C 1.831 179.321 177.584 -0.156 0.000 1.156 202 A CA 0.412 52.347 52.037 -0.171 0.000 0.701 202 A CB -0.394 18.502 19.000 -0.174 0.000 0.816 202 A HN 0.308 nan 8.150 nan 0.000 0.458 203 Y N 1.135 121.228 120.300 -0.346 0.000 2.128 203 Y HA -0.205 4.346 4.550 0.000 0.000 0.284 203 Y C 2.260 177.937 175.900 -0.372 0.000 1.154 203 Y CA 2.197 59.942 58.100 -0.590 0.000 1.149 203 Y CB -0.001 38.062 38.460 -0.661 0.000 0.976 203 Y HN 0.315 nan 8.280 nan 0.000 0.505 204 E N 0.123 120.163 120.200 -0.267 0.000 2.110 204 E HA -0.184 4.166 4.350 0.000 0.000 0.193 204 E C 1.788 178.251 176.600 -0.228 0.000 0.988 204 E CA 1.351 57.599 56.400 -0.253 0.000 0.804 204 E CB -0.371 29.276 29.700 -0.089 0.000 0.745 204 E HN 0.581 nan 8.360 nan 0.000 0.458 205 D N 0.625 120.945 120.400 -0.134 0.000 2.117 205 D HA -0.116 4.525 4.640 0.000 0.000 0.197 205 D C 1.811 178.072 176.300 -0.065 0.000 0.987 205 D CA 1.540 55.521 54.000 -0.030 0.000 0.829 205 D CB -0.193 40.675 40.800 0.114 0.000 0.961 205 D HN 0.176 nan 8.370 nan 0.000 0.460 206 A N 0.295 123.008 122.820 -0.178 0.000 1.897 206 A HA -0.083 4.237 4.320 0.000 0.000 0.215 206 A C 2.501 179.940 177.584 -0.241 0.000 1.181 206 A CA 0.976 52.917 52.037 -0.160 0.000 0.620 206 A CB -0.671 18.169 19.000 -0.266 0.000 0.821 206 A HN 0.128 nan 8.150 nan 0.000 0.443 207 V N 0.560 120.196 119.914 -0.463 0.000 2.295 207 V HA -0.291 3.829 4.120 0.000 0.000 0.246 207 V C 2.563 178.539 176.094 -0.196 0.000 1.049 207 V CA 2.435 64.504 62.300 -0.384 0.000 1.024 207 V CB -0.686 30.829 31.823 -0.514 0.000 0.648 207 V HN 0.714 nan 8.190 nan 0.000 0.447 208 K N 0.353 120.663 120.400 -0.149 0.000 2.032 208 K HA -0.221 4.099 4.320 0.000 0.000 0.209 208 K C 2.172 178.756 176.600 -0.025 0.000 1.048 208 K CA 1.789 58.034 56.287 -0.069 0.000 0.927 208 K CB -0.369 32.104 32.500 -0.044 0.000 0.712 208 K HN 0.417 nan 8.250 nan 0.000 0.441 209 A N 1.175 124.000 122.820 0.008 0.000 1.902 209 A HA -0.158 4.162 4.320 0.000 0.000 0.217 209 A C 2.167 179.801 177.584 0.084 0.000 1.181 209 A CA 1.755 53.852 52.037 0.099 0.000 0.623 209 A CB -0.478 18.627 19.000 0.175 0.000 0.818 209 A HN 0.377 nan 8.150 nan 0.000 0.443 210 M N -1.120 118.437 119.600 -0.071 0.000 2.117 210 M HA -0.155 4.325 4.480 0.000 0.000 0.262 210 M C 2.243 178.401 176.300 -0.236 0.000 1.065 210 M CA 1.486 56.565 55.300 -0.368 0.000 1.114 210 M CB -0.314 32.068 32.600 -0.363 0.000 1.361 210 M HN 0.332 nan 8.290 nan 0.000 0.408 211 R N -0.135 120.294 120.500 -0.119 0.000 2.237 211 R HA -0.087 4.254 4.340 0.000 0.000 0.219 211 R C 2.191 178.477 176.300 -0.023 0.000 1.080 211 R CA 1.650 57.707 56.100 -0.072 0.000 0.995 211 R CB -0.626 29.639 30.300 -0.059 0.000 0.875 211 R HN 0.531 nan 8.270 nan 0.000 0.462 212 T N -1.235 113.328 114.554 0.017 0.000 2.962 212 T HA -0.059 4.291 4.350 0.000 0.000 0.270 212 T C 1.223 175.970 174.700 0.078 0.000 1.088 212 T CA 0.831 62.966 62.100 0.057 0.000 1.127 212 T CB -0.226 68.701 68.868 0.098 0.000 0.883 212 T HN 0.344 nan 8.240 nan 0.000 0.493 213 L N -0.073 121.199 121.223 0.083 0.000 4.429 213 L HA -0.142 4.198 4.340 0.000 0.000 0.422 213 L C -0.361 176.658 176.870 0.249 0.000 1.149 213 L CA 0.711 55.629 54.840 0.131 0.000 0.972 213 L CB -2.857 39.240 42.059 0.064 0.000 2.059 213 L HN 0.377 nan 8.230 nan 0.000 0.870 214 T N 0.179 114.908 114.554 0.293 0.000 2.893 214 T HA 0.482 4.832 4.350 0.000 0.000 0.324 214 T C -2.243 172.533 174.700 0.126 0.000 1.082 214 T CA -1.160 61.048 62.100 0.180 0.000 0.983 214 T CB 1.701 70.631 68.868 0.104 0.000 1.005 214 T HN -0.142 nan 8.240 nan 0.000 0.475 215 P HA 0.118 nan 4.420 nan 0.000 0.269 215 P C 1.199 178.383 177.300 -0.194 0.000 1.209 215 P CA -0.234 62.569 63.100 -0.495 0.000 0.776 215 P CB 0.553 31.995 31.700 -0.430 0.000 0.876 216 T N -1.462 113.011 114.554 -0.136 0.000 3.035 216 T HA 0.033 4.383 4.350 0.000 0.000 0.259 216 T C 0.206 174.731 174.700 -0.291 0.000 1.078 216 T CA 0.843 62.907 62.100 -0.060 0.000 1.132 216 T CB -0.471 68.493 68.868 0.161 0.000 0.900 216 T HN 0.444 nan 8.240 nan 0.000 0.480 217 H N -0.601 118.424 119.070 -0.074 0.000 2.974 217 H HA 0.687 5.243 4.556 0.000 0.000 0.366 217 H C -1.303 173.982 175.328 -0.072 0.000 1.155 217 H CA -0.960 55.069 56.048 -0.032 0.000 1.186 217 H CB 1.699 31.493 29.762 0.053 0.000 1.799 217 H HN 0.141 nan 8.280 nan 0.000 0.541 218 I N 3.048 123.622 120.570 0.006 0.000 2.497 218 I HA 0.413 4.583 4.170 0.000 0.000 0.284 218 I C -0.798 175.236 176.117 -0.138 0.000 1.060 218 I CA -0.951 60.296 61.300 -0.089 0.000 1.071 218 I CB 1.459 39.383 38.000 -0.128 0.000 1.216 218 I HN 0.359 nan 8.210 nan 0.000 0.442 219 V N 1.786 121.640 119.914 -0.100 0.000 3.001 219 V HA 0.647 4.767 4.120 0.000 0.000 0.314 219 V C -1.041 175.053 176.094 -0.001 0.000 1.099 219 V CA -0.742 61.488 62.300 -0.116 0.000 0.989 219 V CB 2.376 34.218 31.823 0.031 0.000 1.040 219 V HN 0.323 nan 8.190 nan 0.000 0.434 220 F N 1.793 121.677 119.950 -0.110 0.000 2.421 220 F HA 0.591 5.118 4.527 0.000 0.000 0.337 220 F C 1.104 176.805 175.800 -0.164 0.000 1.105 220 F CA -0.895 57.006 58.000 -0.166 0.000 1.049 220 F CB 0.631 39.535 39.000 -0.160 0.000 1.139 220 F HN 0.880 nan 8.300 nan 0.000 0.479 221 N N 1.480 120.164 118.700 -0.027 0.000 2.725 221 N HA -0.203 4.537 4.740 0.000 0.000 0.249 221 N C 0.915 176.405 175.510 -0.034 0.000 1.103 221 N CA 1.416 54.415 53.050 -0.085 0.000 0.707 221 N CB -0.941 37.477 38.487 -0.116 0.000 1.043 221 N HN 1.133 nan 8.380 nan 0.000 0.553 222 G N -3.209 105.598 108.800 0.010 0.000 2.195 222 G HA2 0.161 4.121 3.960 0.000 0.000 0.246 222 G HA3 0.161 4.121 3.960 0.000 0.000 0.246 222 G C 0.153 175.099 174.900 0.076 0.000 0.984 222 G CA 0.746 45.888 45.100 0.069 0.000 0.633 222 G HN 1.544 nan 8.290 nan 0.000 0.525 223 A N -1.266 121.572 122.820 0.029 0.000 2.605 223 A HA 0.759 5.080 4.320 0.000 0.000 0.294 223 A C -0.168 177.403 177.584 -0.021 0.000 1.062 223 A CA 0.102 52.135 52.037 -0.006 0.000 0.682 223 A CB 1.013 19.986 19.000 -0.045 0.000 1.278 223 A HN 1.473 nan 8.150 nan 0.000 0.410 224 V N 1.486 121.389 119.914 -0.019 0.000 2.617 224 V HA 0.371 4.491 4.120 0.000 0.000 0.304 224 V C 1.713 177.776 176.094 -0.051 0.000 1.040 224 V CA 2.118 64.394 62.300 -0.040 0.000 1.149 224 V CB 0.359 32.180 31.823 -0.004 0.000 0.914 224 V HN 2.500 nan 8.190 nan 0.000 0.487 225 G N 3.808 112.558 108.800 -0.082 0.000 2.162 225 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 225 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 225 G C 0.988 175.846 174.900 -0.071 0.000 0.976 225 G CA 0.549 45.599 45.100 -0.083 0.000 0.655 225 G HN 1.397 nan 8.290 nan 0.000 0.533 226 A N -0.385 122.397 122.820 -0.062 0.000 1.972 226 A HA 0.314 4.634 4.320 0.000 0.000 0.219 226 A C 1.803 179.354 177.584 -0.055 0.000 1.169 226 A CA 1.556 53.555 52.037 -0.064 0.000 0.635 226 A CB -0.150 18.811 19.000 -0.064 0.000 0.810 226 A HN 0.924 nan 8.150 nan 0.000 0.446 227 L N 1.289 122.472 121.223 -0.068 0.000 3.064 227 L HA 0.224 4.564 4.340 0.000 0.000 0.233 227 L C 0.318 177.105 176.870 -0.138 0.000 1.333 227 L CA -0.055 54.725 54.840 -0.100 0.000 1.140 227 L CB -0.457 41.523 42.059 -0.132 0.000 1.519 227 L HN 0.470 nan 8.230 nan 0.000 0.493 228 T N -4.275 110.220 114.554 -0.097 0.000 2.865 228 T HA 0.792 5.142 4.350 0.000 0.000 0.294 228 T C 0.510 175.233 174.700 0.038 0.000 1.119 228 T CA 0.037 62.068 62.100 -0.114 0.000 1.007 228 T CB 2.557 71.261 68.868 -0.274 0.000 1.225 228 T HN 0.349 nan 8.240 nan 0.000 0.515 229 G N 1.579 110.436 108.800 0.095 0.000 2.556 229 G HA2 -0.290 3.671 3.960 0.000 0.000 0.283 229 G HA3 -0.290 3.671 3.960 0.000 0.000 0.283 229 G C 0.398 175.320 174.900 0.038 0.000 1.177 229 G CA 0.654 45.803 45.100 0.082 0.000 0.978 229 G HN 0.842 nan 8.290 nan 0.000 0.554 230 D N 0.669 121.064 120.400 -0.009 0.000 2.351 230 D HA 0.039 4.679 4.640 0.000 0.000 0.216 230 D C 1.569 177.665 176.300 -0.339 0.000 0.968 230 D CA 1.369 55.278 54.000 -0.151 0.000 0.899 230 D CB -0.171 40.509 40.800 -0.200 0.000 0.907 230 D HN 0.617 nan 8.370 nan 0.000 0.514 231 H N -0.797 118.290 119.070 0.027 0.000 2.486 231 H HA 0.471 5.028 4.556 0.000 0.000 0.284 231 H C 0.322 175.614 175.328 -0.060 0.000 1.103 231 H CA -0.285 55.772 56.048 0.015 0.000 1.089 231 H CB 0.421 30.190 29.762 0.012 0.000 1.603 231 H HN -0.027 nan 8.280 nan 0.000 0.557 232 A N 1.153 123.976 122.820 0.006 0.000 2.520 232 A HA 0.168 4.488 4.320 0.000 0.000 0.235 232 A C 0.328 177.797 177.584 -0.191 0.000 1.065 232 A CA -0.300 51.701 52.037 -0.061 0.000 0.764 232 A CB 0.093 19.121 19.000 0.048 0.000 1.002 232 A HN 0.412 nan 8.150 nan 0.000 0.502 233 L N 1.294 122.231 121.223 -0.477 0.000 2.467 233 L HA 0.389 4.729 4.340 0.000 0.000 0.270 233 L C 1.034 177.715 176.870 -0.315 0.000 1.205 233 L CA 0.074 54.423 54.840 -0.818 0.000 0.828 233 L CB 0.441 41.408 42.059 -1.821 0.000 1.101 233 L HN 0.928 nan 8.230 nan 0.000 0.479 234 T N -0.824 113.733 114.554 0.004 0.000 2.906 234 T HA 0.889 5.239 4.350 0.000 0.000 0.295 234 T C -0.642 174.216 174.700 0.264 0.000 1.075 234 T CA -0.595 61.607 62.100 0.170 0.000 1.005 234 T CB 2.390 71.349 68.868 0.151 0.000 1.136 234 T HN 0.882 nan 8.240 nan 0.000 0.498 235 A N 0.472 123.331 122.820 0.064 0.000 2.564 235 A HA 0.960 5.280 4.320 0.000 0.000 0.291 235 A C -1.100 176.419 177.584 -0.109 0.000 1.102 235 A CA -0.692 51.308 52.037 -0.062 0.000 0.660 235 A CB 0.832 19.609 19.000 -0.373 0.000 1.283 235 A HN 1.762 nan 8.150 nan 0.000 0.430 236 A N -0.250 122.531 122.820 -0.064 0.000 2.356 236 A HA 0.712 5.032 4.320 0.000 0.000 0.323 236 A C -0.252 177.335 177.584 0.006 0.000 1.119 236 A CA -0.517 51.508 52.037 -0.020 0.000 0.790 236 A CB 0.909 19.922 19.000 0.021 0.000 1.273 236 A HN 1.643 nan 8.150 nan 0.000 0.452 237 V N 1.380 121.320 119.914 0.044 0.000 2.644 237 V HA 0.351 4.471 4.120 0.000 0.000 0.305 237 V C 1.639 177.768 176.094 0.059 0.000 1.053 237 V CA 2.168 64.517 62.300 0.082 0.000 1.186 237 V CB 0.215 32.084 31.823 0.077 0.000 0.895 237 V HN 2.087 nan 8.190 nan 0.000 0.490 238 G N 3.421 112.253 108.800 0.054 0.000 2.195 238 G HA2 -0.251 3.709 3.960 0.000 0.000 0.246 238 G HA3 -0.251 3.709 3.960 0.000 0.000 0.246 238 G C 0.211 175.125 174.900 0.025 0.000 0.984 238 G CA 0.311 45.424 45.100 0.022 0.000 0.633 238 G HN 0.758 nan 8.290 nan 0.000 0.525 239 E N 0.732 120.965 120.200 0.056 0.000 2.354 239 E HA 0.492 4.842 4.350 0.000 0.000 0.269 239 E C 0.483 177.095 176.600 0.021 0.000 1.036 239 E CA -0.636 55.796 56.400 0.054 0.000 0.876 239 E CB 0.338 30.085 29.700 0.078 0.000 1.009 239 E HN 0.397 nan 8.360 nan 0.000 0.416 240 R N 2.562 123.032 120.500 -0.050 0.000 2.221 240 R HA 0.333 4.673 4.340 0.000 0.000 0.327 240 R C -1.053 175.087 176.300 -0.267 0.000 1.033 240 R CA -0.542 55.403 56.100 -0.259 0.000 0.887 240 R CB 1.290 31.461 30.300 -0.215 0.000 1.057 240 R HN 0.215 nan 8.270 nan 0.000 0.455 241 V N 4.896 124.618 119.914 -0.319 0.000 2.540 241 V HA 0.312 4.432 4.120 0.000 0.000 0.302 241 V C -0.740 175.238 176.094 -0.193 0.000 1.035 241 V CA -0.948 61.297 62.300 -0.093 0.000 0.873 241 V CB 1.904 33.864 31.823 0.228 0.000 0.992 241 V HN 0.511 nan 8.190 nan 0.000 0.428 242 L N 5.902 127.033 121.223 -0.153 0.000 2.282 242 L HA 0.652 4.992 4.340 0.000 0.000 0.288 242 L C -0.477 176.402 176.870 0.014 0.000 1.033 242 L CA 0.112 54.895 54.840 -0.095 0.000 0.807 242 L CB 1.608 43.438 42.059 -0.381 0.000 1.209 242 L HN 0.481 nan 8.230 nan 0.000 0.423 243 V N 6.195 126.193 119.914 0.141 0.000 2.334 243 V HA 0.368 4.488 4.120 0.000 0.000 0.281 243 V C -0.149 176.077 176.094 0.221 0.000 1.016 243 V CA -0.746 61.651 62.300 0.163 0.000 0.832 243 V CB 1.530 33.421 31.823 0.114 0.000 0.999 243 V HN 0.489 nan 8.190 nan 0.000 0.439 244 V N 4.799 124.828 119.914 0.192 0.000 2.498 244 V HA 0.353 4.474 4.120 0.000 0.000 0.279 244 V C -0.205 176.099 176.094 0.351 0.000 1.048 244 V CA -0.298 62.150 62.300 0.246 0.000 0.967 244 V CB 1.007 32.916 31.823 0.144 0.000 0.988 244 V HN 0.945 nan 8.190 nan 0.000 0.473 245 H N 2.848 122.070 119.070 0.254 0.000 2.689 245 H HA 0.643 5.199 4.556 0.000 0.000 0.346 245 H C -0.276 175.170 175.328 0.196 0.000 1.037 245 H CA -0.256 55.915 56.048 0.204 0.000 1.234 245 H CB 1.540 31.441 29.762 0.232 0.000 1.572 245 H HN 0.790 nan 8.280 nan 0.000 0.524 246 S N 4.552 120.467 115.700 0.359 0.000 2.600 246 S HA 0.452 4.922 4.470 0.000 0.000 0.300 246 S C -1.053 173.679 174.600 0.221 0.000 1.087 246 S CA -0.960 57.404 58.200 0.273 0.000 0.965 246 S CB 2.443 65.778 63.200 0.226 0.000 1.089 246 S HN 0.625 nan 8.310 nan 0.000 0.496 247 Q N 0.544 120.433 119.800 0.149 0.000 2.374 247 Q HA 0.497 4.837 4.340 0.000 0.000 0.250 247 Q C 0.033 176.063 176.000 0.051 0.000 0.918 247 Q CA -0.366 55.495 55.803 0.096 0.000 0.778 247 Q CB 1.632 30.439 28.738 0.115 0.000 1.328 247 Q HN 0.974 nan 8.270 nan 0.000 0.445 248 A N 3.177 125.997 122.820 0.001 0.000 2.167 248 A HA -0.026 4.294 4.320 0.000 0.000 0.214 248 A C 1.172 178.728 177.584 -0.046 0.000 1.151 248 A CA 1.534 53.547 52.037 -0.040 0.000 0.735 248 A CB 0.150 19.089 19.000 -0.101 0.000 0.802 248 A HN 0.634 nan 8.150 nan 0.000 0.467 249 N N -1.782 116.913 118.700 -0.007 0.000 2.218 249 N HA 0.160 4.901 4.740 0.000 0.000 0.224 249 N C -0.003 175.532 175.510 0.043 0.000 1.248 249 N CA 0.045 53.099 53.050 0.007 0.000 0.875 249 N CB 0.652 39.150 38.487 0.018 0.000 1.165 249 N HN 0.259 nan 8.380 nan 0.000 0.485 250 R N 0.132 120.664 120.500 0.052 0.000 2.668 250 R HA 0.272 4.612 4.340 0.000 0.000 0.272 250 R C -1.587 174.741 176.300 0.047 0.000 1.019 250 R CA -0.790 55.345 56.100 0.059 0.000 0.894 250 R CB 1.295 31.639 30.300 0.072 0.000 1.228 250 R HN 0.106 nan 8.270 nan 0.000 0.460 251 D N 0.887 121.310 120.400 0.038 0.000 2.423 251 D HA 0.096 4.736 4.640 0.000 0.000 0.238 251 D C 0.067 176.372 176.300 0.007 0.000 1.142 251 D CA 0.838 54.852 54.000 0.023 0.000 0.884 251 D CB 1.224 42.034 40.800 0.017 0.000 1.199 251 D HN 0.293 nan 8.370 nan 0.000 0.438 252 T N -0.293 114.248 114.554 -0.022 0.000 2.865 252 T HA 0.610 4.960 4.350 0.000 0.000 0.294 252 T C -1.361 173.244 174.700 -0.158 0.000 1.119 252 T CA -0.989 61.068 62.100 -0.071 0.000 1.007 252 T CB 1.031 69.872 68.868 -0.045 0.000 1.225 252 T HN 0.506 nan 8.240 nan 0.000 0.515 253 R N 1.838 122.203 120.500 -0.224 0.000 2.734 253 R HA 0.405 4.745 4.340 0.000 0.000 0.268 253 R C -3.246 172.763 176.300 -0.485 0.000 1.785 253 R CA -1.759 54.153 56.100 -0.313 0.000 1.461 253 R CB 0.836 31.038 30.300 -0.165 0.000 1.308 253 R HN 0.315 nan 8.270 nan 0.000 0.586 254 P HA 0.123 nan 4.420 nan 0.000 0.272 254 P C -1.139 175.543 177.300 -1.029 0.000 1.223 254 P CA -0.079 62.454 63.100 -0.945 0.000 0.784 254 P CB 0.526 31.633 31.700 -0.988 0.000 0.923 255 H N 0.598 119.223 119.070 -0.741 0.000 3.087 255 H HA 0.475 5.031 4.556 0.000 0.000 0.348 255 H C -1.785 173.449 175.328 -0.157 0.000 1.092 255 H CA -0.828 54.988 56.048 -0.386 0.000 1.285 255 H CB 0.709 30.404 29.762 -0.111 0.000 1.875 255 H HN 0.176 nan 8.280 nan 0.000 0.512 256 L N 6.667 127.743 121.223 -0.245 0.000 2.259 256 L HA 0.410 4.751 4.340 0.000 0.000 0.288 256 L C -0.887 176.022 176.870 0.064 0.000 1.051 256 L CA -0.152 54.737 54.840 0.081 0.000 0.824 256 L CB 0.009 42.048 42.059 -0.033 0.000 1.206 256 L HN 0.613 nan 8.230 nan 0.000 0.429 257 I N 6.590 127.392 120.570 0.387 0.000 2.505 257 I HA 0.258 4.428 4.170 0.000 0.000 0.287 257 I C 1.379 177.655 176.117 0.266 0.000 1.104 257 I CA 0.733 62.267 61.300 0.390 0.000 1.387 257 I CB 0.099 38.305 38.000 0.343 0.000 1.404 257 I HN 0.921 nan 8.210 nan 0.000 0.528 258 G N 4.171 113.066 108.800 0.157 0.000 2.194 258 G HA2 -0.160 3.801 3.960 0.000 0.000 0.236 258 G HA3 -0.160 3.801 3.960 0.000 0.000 0.236 258 G C 0.283 175.284 174.900 0.168 0.000 0.987 258 G CA -0.198 44.950 45.100 0.079 0.000 0.635 258 G HN 0.954 nan 8.290 nan 0.000 0.520 259 G N -1.385 107.394 108.800 -0.036 0.000 3.247 259 G HA2 0.763 4.723 3.960 0.000 0.000 0.226 259 G HA3 0.763 4.723 3.960 0.000 0.000 0.226 259 G C -0.911 173.391 174.900 -0.997 0.000 1.220 259 G CA -0.135 44.716 45.100 -0.416 0.000 0.875 259 G HN 0.610 nan 8.290 nan 0.000 0.606 260 H N -2.439 116.166 119.070 -0.775 0.000 2.966 260 H HA 0.561 5.117 4.556 0.000 0.000 0.330 260 H C -0.034 175.069 175.328 -0.376 0.000 1.292 260 H CA -0.130 55.693 56.048 -0.375 0.000 1.127 260 H CB 1.766 31.457 29.762 -0.119 0.000 1.863 260 H HN 0.782 nan 8.280 nan 0.000 0.543 261 G N 0.248 109.066 108.800 0.031 0.000 2.475 261 G HA2 0.133 4.093 3.960 0.000 0.000 0.322 261 G HA3 0.133 4.093 3.960 0.000 0.000 0.322 261 G C -0.192 174.653 174.900 -0.092 0.000 1.044 261 G CA -0.378 44.646 45.100 -0.128 0.000 1.047 261 G HN 0.587 nan 8.290 nan 0.000 0.436 262 D N 1.170 121.609 120.400 0.065 0.000 2.117 262 D HA -0.052 4.588 4.640 0.000 0.000 0.197 262 D C -0.137 175.795 176.300 -0.614 0.000 0.987 262 D CA 1.551 55.442 54.000 -0.182 0.000 0.829 262 D CB 0.120 40.895 40.800 -0.041 0.000 0.961 262 D HN 0.510 nan 8.370 nan 0.000 0.460 263 Y N -0.768 119.453 120.300 -0.132 0.000 2.354 263 Y HA 0.460 5.010 4.550 0.000 0.000 0.330 263 Y C -0.493 175.102 175.900 -0.508 0.000 1.011 263 Y CA -0.890 56.969 58.100 -0.402 0.000 1.099 263 Y CB 2.231 40.383 38.460 -0.513 0.000 1.179 263 Y HN -0.417 nan 8.280 nan 0.000 0.442 264 V N 2.697 122.274 119.914 -0.562 0.000 2.577 264 V HA 0.285 4.405 4.120 0.000 0.000 0.303 264 V C -1.077 174.707 176.094 -0.517 0.000 1.042 264 V CA -1.138 60.823 62.300 -0.566 0.000 0.872 264 V CB 1.905 33.179 31.823 -0.915 0.000 0.998 264 V HN 0.770 nan 8.190 nan 0.000 0.423 265 W N 3.804 125.047 121.300 -0.094 0.000 2.253 265 W HA 0.400 5.061 4.660 0.000 0.000 0.348 265 W C 0.978 177.447 176.519 -0.083 0.000 0.920 265 W CA -0.378 56.938 57.345 -0.047 0.000 1.518 265 W CB 1.106 30.583 29.460 0.028 0.000 1.446 265 W HN 0.829 nan 8.180 nan 0.000 0.361 266 A N 1.998 124.845 122.820 0.045 0.000 1.933 266 A HA -0.174 4.146 4.320 0.000 0.000 0.218 266 A C 1.870 179.549 177.584 0.159 0.000 1.175 266 A CA 2.237 54.350 52.037 0.126 0.000 0.628 266 A CB -0.496 18.602 19.000 0.165 0.000 0.814 266 A HN 0.442 nan 8.150 nan 0.000 0.444 267 T N -4.866 109.745 114.554 0.096 0.000 3.145 267 T HA 0.451 4.801 4.350 0.000 0.000 0.255 267 T C 1.161 175.832 174.700 -0.048 0.000 1.039 267 T CA 0.928 63.054 62.100 0.042 0.000 0.928 267 T CB 0.208 69.095 68.868 0.033 0.000 1.029 267 T HN 1.669 nan 8.240 nan 0.000 0.554 268 G N 1.591 110.371 108.800 -0.035 0.000 2.157 268 G HA2 -0.197 3.763 3.960 0.000 0.000 0.248 268 G HA3 -0.197 3.763 3.960 0.000 0.000 0.248 268 G C -0.173 174.344 174.900 -0.639 0.000 0.979 268 G CA -0.260 44.680 45.100 -0.266 0.000 0.650 268 G HN 0.552 nan 8.290 nan 0.000 0.529 269 K N 0.080 120.241 120.400 -0.398 0.000 2.394 269 K HA 0.575 4.895 4.320 0.000 0.000 0.260 269 K C 0.277 176.735 176.600 -0.236 0.000 0.967 269 K CA -1.131 54.881 56.287 -0.459 0.000 0.855 269 K CB 0.919 33.279 32.500 -0.233 0.000 1.101 269 K HN -0.012 nan 8.250 nan 0.000 0.433 270 F N 1.040 120.846 119.950 -0.241 0.000 2.661 270 F HA 0.091 4.618 4.527 0.000 0.000 0.298 270 F C 1.834 177.617 175.800 -0.028 0.000 1.137 270 F CA 0.301 58.109 58.000 -0.319 0.000 1.454 270 F CB -0.194 38.545 39.000 -0.435 0.000 1.103 270 F HN 0.328 nan 8.300 nan 0.000 0.577 271 R N 0.230 120.827 120.500 0.162 0.000 2.237 271 R HA -0.036 4.304 4.340 0.000 0.000 0.219 271 R C 0.181 176.581 176.300 0.166 0.000 1.080 271 R CA 0.455 56.640 56.100 0.141 0.000 0.995 271 R CB -0.373 29.985 30.300 0.096 0.000 0.875 271 R HN 0.245 nan 8.270 nan 0.000 0.462 272 N N 1.563 120.398 118.700 0.225 0.000 2.509 272 N HA 0.211 4.951 4.740 0.000 0.000 0.287 272 N C -2.503 173.185 175.510 0.296 0.000 1.121 272 N CA -1.509 51.672 53.050 0.217 0.000 0.977 272 N CB 1.089 39.695 38.487 0.198 0.000 1.167 272 N HN -0.077 nan 8.380 nan 0.000 0.476 273 P HA 0.163 nan 4.420 nan 0.000 0.271 273 P C -2.499 174.745 177.300 -0.094 0.000 1.218 273 P CA -0.840 62.306 63.100 0.077 0.000 0.780 273 P CB -0.184 31.527 31.700 0.018 0.000 0.901 274 P HA 0.146 nan 4.420 nan 0.000 0.274 274 P C -0.560 176.500 177.300 -0.400 0.000 1.237 274 P CA -0.004 62.607 63.100 -0.815 0.000 0.793 274 P CB 0.645 31.563 31.700 -1.303 0.000 0.977 275 D N 1.308 121.480 120.400 -0.380 0.000 2.308 275 D HA 0.280 4.920 4.640 0.000 0.000 0.251 275 D C 0.137 176.258 176.300 -0.299 0.000 1.127 275 D CA 0.091 53.937 54.000 -0.258 0.000 0.876 275 D CB 0.496 41.175 40.800 -0.202 0.000 1.176 275 D HN 0.133 nan 8.370 nan 0.000 0.446 276 L N 2.468 123.542 121.223 -0.248 0.000 2.343 276 L HA 0.173 4.513 4.340 0.000 0.000 0.275 276 L C 0.609 177.329 176.870 -0.249 0.000 1.056 276 L CA 0.015 54.664 54.840 -0.318 0.000 0.804 276 L CB 0.651 42.542 42.059 -0.279 0.000 1.203 276 L HN 0.322 nan 8.230 nan 0.000 0.440 277 D N 0.145 120.377 120.400 -0.279 0.000 2.981 277 D HA -0.156 4.484 4.640 0.000 0.000 0.223 277 D C -0.128 176.135 176.300 -0.062 0.000 1.151 277 D CA 0.570 54.454 54.000 -0.193 0.000 0.827 277 D CB -0.604 40.073 40.800 -0.204 0.000 1.101 277 D HN 0.483 nan 8.370 nan 0.000 0.426 278 Q N 0.284 120.057 119.800 -0.045 0.000 2.364 278 Q HA 0.068 4.408 4.340 0.000 0.000 0.267 278 Q C 1.814 177.966 176.000 0.254 0.000 0.999 278 Q CA 0.381 56.242 55.803 0.097 0.000 0.886 278 Q CB 0.773 29.559 28.738 0.081 0.000 1.243 278 Q HN 0.591 nan 8.270 nan 0.000 0.415 279 E N 0.939 121.292 120.200 0.253 0.000 2.060 279 E HA -0.003 4.347 4.350 0.000 0.000 0.189 279 E C -0.223 176.482 176.600 0.175 0.000 0.974 279 E CA 0.745 57.264 56.400 0.197 0.000 0.808 279 E CB 0.323 30.145 29.700 0.203 0.000 0.768 279 E HN 0.438 nan 8.360 nan 0.000 0.453 280 T N -0.203 114.511 114.554 0.268 0.000 2.868 280 T HA 0.506 4.856 4.350 0.000 0.000 0.306 280 T C -1.812 173.060 174.700 0.287 0.000 1.224 280 T CA -0.614 61.523 62.100 0.062 0.000 1.012 280 T CB 1.526 70.381 68.868 -0.022 0.000 1.221 280 T HN 0.480 nan 8.240 nan 0.000 0.499 281 W N 0.591 121.885 121.300 -0.010 0.000 3.066 281 W HA 0.755 5.415 4.660 0.000 0.000 0.330 281 W C -2.371 174.134 176.519 -0.024 0.000 1.253 281 W CA -1.203 56.133 57.345 -0.015 0.000 1.187 281 W CB 0.856 30.310 29.460 -0.009 0.000 1.434 281 W HN 0.560 nan 8.180 nan 0.000 0.572 282 L N 3.627 124.964 121.223 0.190 0.000 2.280 282 L HA 0.548 4.888 4.340 0.000 0.000 0.287 282 L C -0.822 176.119 176.870 0.119 0.000 1.023 282 L CA -0.930 53.947 54.840 0.062 0.000 0.819 282 L CB 0.689 42.782 42.059 0.056 0.000 1.212 282 L HN 0.645 nan 8.230 nan 0.000 0.420 283 I N 7.687 128.287 120.570 0.050 0.000 2.297 283 I HA 0.266 4.436 4.170 0.000 0.000 0.291 283 I C -2.041 174.107 176.117 0.051 0.000 1.033 283 I CA -1.818 59.530 61.300 0.080 0.000 1.253 283 I CB 1.467 39.502 38.000 0.058 0.000 1.396 283 I HN 0.393 nan 8.210 nan 0.000 0.476 284 P HA 0.069 nan 4.420 nan 0.000 0.272 284 P C 0.302 177.639 177.300 0.063 0.000 1.223 284 P CA -0.207 62.925 63.100 0.054 0.000 0.784 284 P CB 0.572 32.305 31.700 0.055 0.000 0.923 285 G N 0.987 109.821 108.800 0.056 0.000 2.353 285 G HA2 0.306 4.267 3.960 0.000 0.000 0.239 285 G HA3 0.306 4.267 3.960 0.000 0.000 0.239 285 G C 0.925 175.876 174.900 0.083 0.000 1.295 285 G CA 0.319 45.456 45.100 0.062 0.000 0.884 285 G HN 0.896 nan 8.290 nan 0.000 0.537 286 G N 0.882 109.744 108.800 0.102 0.000 2.132 286 G HA2 -0.089 3.871 3.960 0.000 0.000 0.234 286 G HA3 -0.089 3.871 3.960 0.000 0.000 0.234 286 G C 0.272 175.323 174.900 0.252 0.000 0.989 286 G CA 0.547 45.769 45.100 0.204 0.000 0.676 286 G HN 1.299 nan 8.290 nan 0.000 0.522 287 T N -0.596 114.049 114.554 0.153 0.000 2.896 287 T HA 0.815 5.165 4.350 0.000 0.000 0.297 287 T C -0.130 174.629 174.700 0.098 0.000 1.108 287 T CA 0.167 62.345 62.100 0.131 0.000 1.004 287 T CB 2.182 71.104 68.868 0.091 0.000 1.159 287 T HN 1.520 nan 8.240 nan 0.000 0.499 288 A N 0.804 123.656 122.820 0.053 0.000 2.337 288 A HA 0.936 5.256 4.320 0.000 0.000 0.329 288 A C 0.243 177.847 177.584 0.034 0.000 1.146 288 A CA -0.535 51.537 52.037 0.058 0.000 0.800 288 A CB 1.134 20.135 19.000 0.002 0.000 1.220 288 A HN 1.100 nan 8.150 nan 0.000 0.472 289 G N -0.673 108.213 108.800 0.143 0.000 2.685 289 G HA2 0.817 4.777 3.960 0.000 0.000 0.298 289 G HA3 0.817 4.777 3.960 0.000 0.000 0.298 289 G C -0.762 174.286 174.900 0.245 0.000 1.277 289 G CA -0.138 45.071 45.100 0.181 0.000 0.986 289 G HN 1.743 nan 8.290 nan 0.000 0.487 290 A N -1.035 121.962 122.820 0.296 0.000 2.455 290 A HA 0.899 5.219 4.320 0.000 0.000 0.300 290 A C -0.495 177.327 177.584 0.398 0.000 1.040 290 A CA -0.020 52.237 52.037 0.367 0.000 0.697 290 A CB 1.601 20.832 19.000 0.385 0.000 1.265 290 A HN 2.112 nan 8.150 nan 0.000 0.407 291 A N 1.275 124.296 122.820 0.334 0.000 2.371 291 A HA 0.780 5.100 4.320 0.000 0.000 0.311 291 A C -1.362 176.421 177.584 0.332 0.000 1.068 291 A CA -0.390 51.758 52.037 0.184 0.000 0.744 291 A CB 0.837 19.863 19.000 0.044 0.000 1.239 291 A HN 1.476 nan 8.150 nan 0.000 0.435 292 F N 2.489 122.553 119.950 0.189 0.000 2.458 292 F HA 0.702 5.229 4.527 0.000 0.000 0.336 292 F C -1.186 174.753 175.800 0.231 0.000 1.114 292 F CA -0.643 57.505 58.000 0.246 0.000 0.987 292 F CB 1.366 40.571 39.000 0.343 0.000 1.130 292 F HN 0.602 nan 8.300 nan 0.000 0.458 293 Y N 3.444 123.690 120.300 -0.091 0.000 2.504 293 Y HA 0.477 5.027 4.550 0.000 0.000 0.344 293 Y C -1.103 174.615 175.900 -0.304 0.000 1.023 293 Y CA -1.001 56.999 58.100 -0.166 0.000 1.020 293 Y CB 2.006 40.232 38.460 -0.389 0.000 1.282 293 Y HN 0.537 nan 8.280 nan 0.000 0.454 294 T N 7.000 121.111 114.554 -0.738 0.000 2.743 294 T HA 0.381 4.731 4.350 0.000 0.000 0.292 294 T C -0.666 173.410 174.700 -1.040 0.000 0.972 294 T CA -0.241 61.492 62.100 -0.613 0.000 0.967 294 T CB -0.285 68.439 68.868 -0.239 0.000 0.926 294 T HN 0.359 nan 8.240 nan 0.000 0.459 295 F N 2.430 122.035 119.950 -0.576 0.000 2.518 295 F HA 0.242 4.769 4.527 0.000 0.000 0.359 295 F C 1.880 177.543 175.800 -0.228 0.000 1.118 295 F CA -0.003 57.759 58.000 -0.396 0.000 1.287 295 F CB 0.725 39.607 39.000 -0.197 0.000 1.132 295 F HN 0.457 nan 8.300 nan 0.000 0.587 296 R N 0.502 121.035 120.500 0.055 0.000 2.469 296 R HA 0.185 4.525 4.340 0.000 0.000 0.250 296 R C -0.411 175.917 176.300 0.047 0.000 0.909 296 R CA -0.018 56.096 56.100 0.023 0.000 1.050 296 R CB 0.744 31.029 30.300 -0.025 0.000 1.256 296 R HN 0.542 nan 8.270 nan 0.000 0.550 297 Q N 0.723 120.642 119.800 0.198 0.000 2.359 297 Q HA 0.408 4.748 4.340 0.000 0.000 0.274 297 Q C -2.660 173.564 176.000 0.374 0.000 1.074 297 Q CA -2.000 53.881 55.803 0.130 0.000 0.810 297 Q CB 3.131 31.863 28.738 -0.009 0.000 1.342 297 Q HN -0.068 nan 8.270 nan 0.000 0.427 298 P HA 0.541 nan 4.420 nan 0.000 0.282 298 P C 0.055 177.605 177.300 0.416 0.000 1.287 298 P CA 0.299 63.612 63.100 0.356 0.000 0.792 298 P CB 1.064 32.935 31.700 0.285 0.000 1.163 299 G N -1.699 107.287 108.800 0.310 0.000 2.409 299 G HA2 -0.051 3.909 3.960 0.000 0.000 0.421 299 G HA3 -0.051 3.909 3.960 0.000 0.000 0.421 299 G C -1.280 173.767 174.900 0.245 0.000 1.259 299 G CA -0.523 44.705 45.100 0.213 0.000 1.011 299 G HN 0.453 nan 8.290 nan 0.000 0.497 300 V N 0.965 120.954 119.914 0.125 0.000 2.498 300 V HA 0.610 4.730 4.120 0.000 0.000 0.279 300 V C -0.286 175.877 176.094 0.116 0.000 1.048 300 V CA -0.080 62.310 62.300 0.151 0.000 0.967 300 V CB 0.776 32.608 31.823 0.015 0.000 0.988 300 V HN 0.609 nan 8.190 nan 0.000 0.473 301 Y N 1.913 122.340 120.300 0.211 0.000 2.562 301 Y HA 0.770 5.320 4.550 0.000 0.000 0.343 301 Y C 0.301 176.390 175.900 0.315 0.000 1.025 301 Y CA -1.005 57.261 58.100 0.276 0.000 1.082 301 Y CB 1.983 40.664 38.460 0.369 0.000 1.264 301 Y HN 0.664 nan 8.280 nan 0.000 0.478 302 A N 1.702 124.812 122.820 0.484 0.000 2.343 302 A HA 0.590 4.911 4.320 0.000 0.000 0.316 302 A C -2.183 175.724 177.584 0.538 0.000 1.104 302 A CA -0.636 51.715 52.037 0.524 0.000 0.768 302 A CB 0.442 19.713 19.000 0.452 0.000 1.213 302 A HN 0.683 nan 8.150 nan 0.000 0.456 303 Y N 3.307 123.862 120.300 0.424 0.000 2.331 303 Y HA 0.545 5.095 4.550 0.000 0.000 0.338 303 Y C -0.252 175.872 175.900 0.374 0.000 0.976 303 Y CA -0.529 57.797 58.100 0.377 0.000 1.137 303 Y CB 1.421 40.116 38.460 0.392 0.000 1.172 303 Y HN 0.880 nan 8.280 nan 0.000 0.478 304 V N 3.311 123.135 119.914 -0.150 0.000 3.078 304 V HA 0.539 4.659 4.120 0.000 0.000 0.311 304 V C -0.940 175.068 176.094 -0.143 0.000 1.138 304 V CA -1.245 60.991 62.300 -0.105 0.000 1.007 304 V CB 1.939 33.605 31.823 -0.261 0.000 1.045 304 V HN 0.822 nan 8.190 nan 0.000 0.432 305 N N 1.629 120.294 118.700 -0.059 0.000 2.442 305 N HA 0.113 4.853 4.740 0.000 0.000 0.265 305 N C 0.304 175.719 175.510 -0.159 0.000 1.138 305 N CA 0.150 53.136 53.050 -0.107 0.000 0.956 305 N CB 0.316 38.763 38.487 -0.067 0.000 1.067 305 N HN 0.963 nan 8.380 nan 0.000 0.474 306 H N 3.211 122.163 119.070 -0.197 0.000 2.645 306 H HA 0.057 4.613 4.556 0.000 0.000 0.300 306 H C -0.334 174.916 175.328 -0.129 0.000 1.065 306 H CA -0.042 55.902 56.048 -0.174 0.000 1.173 306 H CB -0.153 29.485 29.762 -0.207 0.000 1.383 306 H HN 0.517 nan 8.280 nan 0.000 0.566 307 N N 1.535 120.213 118.700 -0.037 0.000 2.415 307 N HA -0.018 4.722 4.740 0.000 0.000 0.250 307 N C 1.070 176.511 175.510 -0.115 0.000 1.127 307 N CA -0.145 52.878 53.050 -0.045 0.000 0.945 307 N CB 0.352 38.814 38.487 -0.043 0.000 1.196 307 N HN 0.369 nan 8.380 nan 0.000 0.499 308 L N 3.716 124.870 121.223 -0.115 0.000 2.362 308 L HA -0.079 4.261 4.340 0.000 0.000 0.219 308 L C 1.879 178.744 176.870 -0.008 0.000 1.134 308 L CA 0.653 55.434 54.840 -0.098 0.000 0.807 308 L CB -0.099 41.932 42.059 -0.046 0.000 0.927 308 L HN 0.575 nan 8.230 nan 0.000 0.447 309 I N -0.258 120.295 120.570 -0.028 0.000 2.202 309 I HA -0.248 3.922 4.170 0.000 0.000 0.242 309 I C 2.376 178.450 176.117 -0.072 0.000 1.091 309 I CA 1.299 62.585 61.300 -0.024 0.000 1.368 309 I CB -0.315 37.669 38.000 -0.026 0.000 1.058 309 I HN 0.243 nan 8.210 nan 0.000 0.410 310 E N 1.177 121.313 120.200 -0.106 0.000 2.085 310 E HA -0.230 4.121 4.350 0.000 0.000 0.194 310 E C 2.334 178.789 176.600 -0.243 0.000 0.994 310 E CA 1.377 57.687 56.400 -0.149 0.000 0.801 310 E CB -0.218 29.404 29.700 -0.130 0.000 0.743 310 E HN 0.544 nan 8.360 nan 0.000 0.453 311 A N 0.730 123.352 122.820 -0.330 0.000 1.841 311 A HA -0.124 4.196 4.320 0.000 0.000 0.214 311 A C 1.747 178.981 177.584 -0.583 0.000 1.195 311 A CA 1.256 52.934 52.037 -0.599 0.000 0.611 311 A CB -0.525 17.939 19.000 -0.895 0.000 0.835 311 A HN 0.183 nan 8.150 nan 0.000 0.443 312 F N -0.464 119.406 119.950 -0.133 0.000 2.714 312 F HA 0.166 4.693 4.527 0.000 0.000 0.294 312 F C 2.148 177.897 175.800 -0.085 0.000 1.120 312 F CA 0.664 58.605 58.000 -0.098 0.000 1.398 312 F CB 0.300 39.249 39.000 -0.085 0.000 1.120 312 F HN 0.181 nan 8.300 nan 0.000 0.589 313 E N -0.228 119.996 120.200 0.040 0.000 2.244 313 E HA 0.193 4.543 4.350 0.000 0.000 0.196 313 E C 2.021 178.585 176.600 -0.059 0.000 0.939 313 E CA 0.627 57.025 56.400 -0.004 0.000 0.884 313 E CB -0.005 29.688 29.700 -0.012 0.000 0.850 313 E HN 0.345 nan 8.360 nan 0.000 0.481 314 L N -0.666 120.496 121.223 -0.102 0.000 2.590 314 L HA 0.329 4.669 4.340 0.000 0.000 0.227 314 L C 1.272 178.066 176.870 -0.127 0.000 1.099 314 L CA 0.597 55.361 54.840 -0.126 0.000 0.872 314 L CB 0.458 42.438 42.059 -0.131 0.000 1.088 314 L HN 0.285 nan 8.230 nan 0.000 0.479 315 G N -0.030 108.660 108.800 -0.183 0.000 2.227 315 G HA2 -0.162 3.798 3.960 0.000 0.000 0.168 315 G HA3 -0.162 3.798 3.960 0.000 0.000 0.168 315 G C 0.424 175.055 174.900 -0.449 0.000 1.006 315 G CA -0.146 44.823 45.100 -0.220 0.000 0.684 315 G HN 0.265 nan 8.290 nan 0.000 0.489 316 A N 0.310 122.779 122.820 -0.585 0.000 3.126 316 A HA 0.874 5.194 4.320 0.000 0.000 0.268 316 A C 0.614 177.471 177.584 -1.212 0.000 1.605 316 A CA 1.092 52.479 52.037 -1.083 0.000 1.305 316 A CB -0.656 17.955 19.000 -0.649 0.000 1.160 316 A HN 2.031 nan 8.150 nan 0.000 0.609 317 A N 0.142 122.354 122.820 -1.013 0.000 2.488 317 A HA 0.797 5.117 4.320 0.000 0.000 0.295 317 A C -0.006 177.506 177.584 -0.120 0.000 1.045 317 A CA 0.112 51.886 52.037 -0.438 0.000 0.703 317 A CB 1.033 19.750 19.000 -0.472 0.000 1.271 317 A HN 1.364 nan 8.150 nan 0.000 0.400 318 G N 0.051 109.001 108.800 0.250 0.000 3.015 318 G HA2 0.721 4.681 3.960 0.000 0.000 0.281 318 G HA3 0.721 4.681 3.960 0.000 0.000 0.281 318 G C -1.173 173.882 174.900 0.259 0.000 1.386 318 G CA -0.566 44.610 45.100 0.128 0.000 0.959 318 G HN 0.845 nan 8.290 nan 0.000 0.522 319 H N -1.492 117.648 119.070 0.117 0.000 2.747 319 H HA 0.507 5.064 4.556 0.000 0.000 0.371 319 H C -1.310 174.038 175.328 0.033 0.000 1.161 319 H CA -0.577 55.572 56.048 0.168 0.000 1.167 319 H CB 2.674 32.522 29.762 0.144 0.000 1.732 319 H HN 0.288 nan 8.280 nan 0.000 0.544 320 F N 1.190 121.305 119.950 0.275 0.000 2.450 320 F HA 0.315 4.842 4.527 0.000 0.000 0.332 320 F C 0.173 176.067 175.800 0.156 0.000 1.093 320 F CA -0.685 57.386 58.000 0.118 0.000 1.003 320 F CB 1.717 40.728 39.000 0.018 0.000 1.151 320 F HN 0.243 nan 8.300 nan 0.000 0.474 321 K N 3.021 123.573 120.400 0.253 0.000 2.339 321 K HA 0.654 4.974 4.320 0.000 0.000 0.264 321 K C -1.807 174.869 176.600 0.126 0.000 0.986 321 K CA -0.440 55.960 56.287 0.189 0.000 0.866 321 K CB 1.250 33.825 32.500 0.126 0.000 1.103 321 K HN 0.497 nan 8.250 nan 0.000 0.441 322 V N 3.620 123.609 119.914 0.126 0.000 2.495 322 V HA 0.312 4.433 4.120 0.000 0.000 0.298 322 V C 0.025 176.166 176.094 0.080 0.000 1.031 322 V CA -0.841 61.460 62.300 0.001 0.000 0.871 322 V CB 1.598 33.355 31.823 -0.111 0.000 0.988 322 V HN 0.953 nan 8.190 nan 0.000 0.432 323 T N 1.329 115.911 114.554 0.046 0.000 2.875 323 T HA 0.896 5.246 4.350 0.000 0.000 0.284 323 T C 0.206 174.953 174.700 0.078 0.000 0.995 323 T CA 0.232 62.374 62.100 0.070 0.000 1.060 323 T CB 1.645 70.545 68.868 0.054 0.000 0.967 323 T HN 1.675 nan 8.240 nan 0.000 0.476 324 G N 2.204 111.063 108.800 0.097 0.000 2.340 324 G HA2 0.355 4.315 3.960 0.000 0.000 0.282 324 G HA3 0.355 4.315 3.960 0.000 0.000 0.282 324 G C -1.320 173.656 174.900 0.127 0.000 1.312 324 G CA -0.353 44.804 45.100 0.095 0.000 0.942 324 G HN 1.137 nan 8.290 nan 0.000 0.495 325 E N -0.272 119.996 120.200 0.114 0.000 2.277 325 E HA 0.537 4.887 4.350 0.000 0.000 0.274 325 E C -0.162 176.543 176.600 0.175 0.000 1.022 325 E CA -0.989 55.496 56.400 0.142 0.000 0.853 325 E CB 1.655 31.415 29.700 0.099 0.000 1.086 325 E HN 0.715 nan 8.360 nan 0.000 0.397 326 W N 3.841 125.173 121.300 0.053 0.000 2.315 326 W HA 0.253 4.913 4.660 0.000 0.000 0.316 326 W C -0.746 175.805 176.519 0.052 0.000 1.211 326 W CA -0.717 56.663 57.345 0.058 0.000 1.201 326 W CB 1.231 30.719 29.460 0.046 0.000 1.184 326 W HN 0.614 nan 8.180 nan 0.000 0.544 327 N N 4.530 122.799 118.700 -0.718 0.000 2.527 327 N HA 0.020 4.761 4.740 0.000 0.000 0.236 327 N C 0.344 175.578 175.510 -0.461 0.000 0.999 327 N CA 0.076 52.866 53.050 -0.433 0.000 0.935 327 N CB 0.530 38.814 38.487 -0.337 0.000 1.132 327 N HN 0.361 nan 8.380 nan 0.000 0.511 328 D N 1.799 122.170 120.400 -0.049 0.000 2.312 328 D HA -0.133 4.508 4.640 0.000 0.000 0.211 328 D C 0.803 177.140 176.300 0.062 0.000 0.964 328 D CA 0.678 54.769 54.000 0.152 0.000 0.877 328 D CB 0.378 41.316 40.800 0.230 0.000 0.924 328 D HN 0.673 nan 8.370 nan 0.000 0.515 329 D N 0.444 120.842 120.400 -0.002 0.000 2.117 329 D HA -0.093 4.547 4.640 0.000 0.000 0.197 329 D C 2.223 178.513 176.300 -0.017 0.000 0.987 329 D CA 0.724 54.722 54.000 -0.003 0.000 0.829 329 D CB 0.027 40.819 40.800 -0.015 0.000 0.961 329 D HN 0.101 nan 8.370 nan 0.000 0.460 330 L N -1.016 120.161 121.223 -0.076 0.000 2.109 330 L HA 0.076 4.416 4.340 0.000 0.000 0.207 330 L C 1.082 177.933 176.870 -0.031 0.000 1.086 330 L CA 0.478 55.272 54.840 -0.077 0.000 0.760 330 L CB -0.088 41.884 42.059 -0.145 0.000 0.910 330 L HN 0.220 nan 8.230 nan 0.000 0.437 331 M N -1.384 118.210 119.600 -0.010 0.000 2.373 331 M HA 0.318 4.798 4.480 0.000 0.000 0.290 331 M C -1.420 175.098 176.300 0.364 0.000 1.143 331 M CA -0.126 55.274 55.300 0.166 0.000 0.949 331 M CB 2.337 35.079 32.600 0.236 0.000 1.756 331 M HN -0.230 nan 8.290 nan 0.000 0.494 332 T N 1.235 115.960 114.554 0.284 0.000 2.889 332 T HA 0.414 4.764 4.350 0.000 0.000 0.315 332 T C -1.580 173.208 174.700 0.146 0.000 1.291 332 T CA -0.382 61.884 62.100 0.277 0.000 1.028 332 T CB 1.994 70.994 68.868 0.221 0.000 1.235 332 T HN 0.674 nan 8.240 nan 0.000 0.491 333 S N 2.500 118.248 115.700 0.081 0.000 2.405 333 S HA 0.320 4.790 4.470 0.000 0.000 0.291 333 S C 1.381 176.001 174.600 0.033 0.000 1.137 333 S CA -0.642 57.578 58.200 0.034 0.000 1.061 333 S CB -0.046 63.146 63.200 -0.013 0.000 1.001 333 S HN 0.515 nan 8.310 nan 0.000 0.507 334 V N 5.535 125.472 119.914 0.037 0.000 2.323 334 V HA 0.027 4.147 4.120 0.000 0.000 0.244 334 V C 0.522 176.627 176.094 0.018 0.000 1.041 334 V CA 0.992 63.311 62.300 0.031 0.000 1.025 334 V CB -0.148 31.695 31.823 0.032 0.000 0.656 334 V HN 0.726 nan 8.190 nan 0.000 0.451 335 V N 1.003 120.925 119.914 0.012 0.000 2.447 335 V HA 0.312 4.432 4.120 0.000 0.000 0.292 335 V C -0.159 175.934 176.094 -0.002 0.000 1.021 335 V CA -1.168 61.135 62.300 0.004 0.000 0.850 335 V CB 1.427 33.253 31.823 0.005 0.000 1.005 335 V HN 0.301 nan 8.190 nan 0.000 0.426 336 K N 4.189 124.583 120.400 -0.010 0.000 2.380 336 K HA 0.277 4.597 4.320 0.000 0.000 0.267 336 K C -2.314 174.277 176.600 -0.016 0.000 0.990 336 K CA -1.231 55.045 56.287 -0.018 0.000 0.946 336 K CB 0.199 32.683 32.500 -0.027 0.000 0.937 336 K HN 0.397 nan 8.250 nan 0.000 0.491 337 P HA -0.063 nan 4.420 nan 0.000 0.260 337 P C -1.355 175.935 177.300 -0.016 0.000 1.172 337 P CA 0.539 63.629 63.100 -0.017 0.000 0.760 337 P CB 0.570 32.257 31.700 -0.021 0.000 0.773 338 A N 2.364 125.177 122.820 -0.012 0.000 2.612 338 A HA 0.605 4.925 4.320 0.000 0.000 0.293 338 A C -0.569 177.010 177.584 -0.009 0.000 1.075 338 A CA -0.590 51.441 52.037 -0.011 0.000 0.680 338 A CB 1.038 20.032 19.000 -0.009 0.000 1.279 338 A HN 0.436 nan 8.150 nan 0.000 0.411 339 S N 1.945 117.640 115.700 -0.009 0.000 2.489 339 S HA 0.616 5.086 4.470 0.000 0.000 0.277 339 S C 0.395 174.991 174.600 -0.006 0.000 1.230 339 S CA -0.585 57.610 58.200 -0.007 0.000 1.053 339 S CB 0.266 63.461 63.200 -0.008 0.000 0.955 339 S HN 0.571 nan 8.310 nan 0.000 0.488 340 M N 0.000 119.597 119.600 -0.005 0.000 2.572 340 M HA 0.000 4.480 4.480 0.000 0.000 0.227 340 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 340 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 340 M HN 0.000 nan 8.290 nan 0.000 0.411