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 1oi2_1_A DATA FIRST_RESID 20 DATA SEQUENCE DVLDEQLAGL AKAHPSLTLH QDPVYVTRAD APVAGKVALL SGGGSGHEPM DATA SEQUENCE HCGYIGQGML SGACPGEIFT SPTPDKIFEC AMQVDGGEGV LLIIKNYTGD DATA SEQUENCE ILNFETATEL LHDSGVKVTT VVIDDDVAVK DSLYTAGRRG VANTVLIEKL DATA SEQUENCE VGAAAERGDS LDACAELGRK LNNQGHSIGI ALGACXXXXX XXXXXXXXLA DATA SEQUENCE DNEMEFGVGI HGEPGIDRRP FSSLDQTVDE MFDTLLVNGS YHRTLRFWDY DATA SEQUENCE QQGSWQEEQQ TKQPLQSGDR VIALVNNLGA TPLSELYGVY NRLTTRCQQA DATA SEQUENCE GLTIERNLIG AYCTSLDMTG FSITLLKVDD ETLALWDAPV HTPALNWGK 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.285 176.300 -0.024 0.000 2.045 20 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 20 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 21 V N 3.047 122.944 119.914 -0.029 0.000 2.427 21 V HA -0.115 4.006 4.120 0.000 0.000 0.248 21 V C 2.180 178.255 176.094 -0.032 0.000 1.051 21 V CA 1.526 63.807 62.300 -0.032 0.000 1.048 21 V CB -0.653 31.147 31.823 -0.039 0.000 0.666 21 V HN 0.537 nan 8.190 nan 0.000 0.456 22 L N 1.344 122.547 121.223 -0.033 0.000 2.083 22 L HA -0.058 4.282 4.340 0.000 0.000 0.209 22 L C 2.116 178.974 176.870 -0.020 0.000 1.083 22 L CA 2.269 57.092 54.840 -0.029 0.000 0.752 22 L CB -1.122 40.920 42.059 -0.027 0.000 0.899 22 L HN 0.320 nan 8.230 nan 0.000 0.433 23 D N -0.253 120.136 120.400 -0.019 0.000 2.117 23 D HA -0.193 4.447 4.640 0.000 0.000 0.197 23 D C 2.115 178.403 176.300 -0.019 0.000 0.987 23 D CA 1.423 55.412 54.000 -0.018 0.000 0.829 23 D CB 0.062 40.851 40.800 -0.018 0.000 0.961 23 D HN 0.509 nan 8.370 nan 0.000 0.460 24 E N 0.129 120.316 120.200 -0.022 0.000 2.107 24 E HA -0.132 4.219 4.350 0.000 0.000 0.191 24 E C 2.184 178.771 176.600 -0.021 0.000 0.982 24 E CA 0.592 56.979 56.400 -0.022 0.000 0.809 24 E CB 0.036 29.721 29.700 -0.024 0.000 0.756 24 E HN 0.377 nan 8.360 nan 0.000 0.459 25 Q N 0.324 120.111 119.800 -0.021 0.000 2.079 25 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 25 Q C 2.297 178.292 176.000 -0.008 0.000 0.974 25 Q CA 0.974 56.766 55.803 -0.018 0.000 0.840 25 Q CB -0.039 28.686 28.738 -0.022 0.000 0.898 25 Q HN 0.292 nan 8.270 nan 0.000 0.430 26 L N 0.150 121.370 121.223 -0.006 0.000 2.109 26 L HA -0.116 4.224 4.340 0.000 0.000 0.207 26 L C 2.484 179.351 176.870 -0.004 0.000 1.086 26 L CA 0.724 55.566 54.840 0.003 0.000 0.760 26 L CB -0.499 41.562 42.059 0.004 0.000 0.910 26 L HN 0.211 nan 8.230 nan 0.000 0.437 27 A N 0.289 123.100 122.820 -0.014 0.000 1.933 27 A HA -0.130 4.190 4.320 0.000 0.000 0.218 27 A C 2.384 179.956 177.584 -0.021 0.000 1.175 27 A CA 1.723 53.747 52.037 -0.022 0.000 0.628 27 A CB -1.153 17.831 19.000 -0.026 0.000 0.814 27 A HN 0.439 nan 8.150 nan 0.000 0.444 28 G N -0.159 108.630 108.800 -0.019 0.000 2.402 28 G HA2 -0.125 3.836 3.960 0.000 0.000 0.216 28 G HA3 -0.125 3.836 3.960 0.000 0.000 0.216 28 G C 1.499 176.387 174.900 -0.019 0.000 1.162 28 G CA 1.126 46.210 45.100 -0.026 0.000 0.777 28 G HN 0.511 nan 8.290 nan 0.000 0.539 29 L N 1.428 122.660 121.223 0.015 0.000 1.989 29 L HA 0.024 4.364 4.340 0.000 0.000 0.211 29 L C 3.071 179.991 176.870 0.083 0.000 1.071 29 L CA 2.481 57.368 54.840 0.079 0.000 0.749 29 L CB -0.683 41.422 42.059 0.077 0.000 0.890 29 L HN 0.233 nan 8.230 nan 0.000 0.431 30 A N -0.649 122.192 122.820 0.035 0.000 1.877 30 A HA -0.248 4.072 4.320 0.000 0.000 0.216 30 A C 2.332 179.911 177.584 -0.008 0.000 1.186 30 A CA 2.112 54.160 52.037 0.018 0.000 0.620 30 A CB -0.578 18.413 19.000 -0.015 0.000 0.822 30 A HN 0.543 nan 8.150 nan 0.000 0.443 31 K N -0.389 119.990 120.400 -0.035 0.000 2.147 31 K HA -0.006 4.314 4.320 0.000 0.000 0.205 31 K C 2.124 178.665 176.600 -0.099 0.000 1.049 31 K CA 1.030 57.284 56.287 -0.056 0.000 0.936 31 K CB -0.255 32.213 32.500 -0.054 0.000 0.722 31 K HN 0.450 nan 8.250 nan 0.000 0.446 32 A N 0.743 123.466 122.820 -0.162 0.000 2.016 32 A HA -0.068 4.252 4.320 0.000 0.000 0.217 32 A C 0.332 177.602 177.584 -0.524 0.000 1.162 32 A CA 0.838 52.653 52.037 -0.370 0.000 0.662 32 A CB -0.040 18.654 19.000 -0.510 0.000 0.812 32 A HN 0.221 nan 8.150 nan 0.000 0.450 33 H N -1.019 118.041 119.070 -0.017 0.000 2.854 33 H HA 0.234 4.790 4.556 0.000 0.000 0.275 33 H C -2.271 173.048 175.328 -0.015 0.000 1.198 33 H CA -1.794 54.246 56.048 -0.014 0.000 1.489 33 H CB 0.968 30.723 29.762 -0.011 0.000 1.519 33 H HN 0.209 nan 8.280 nan 0.000 0.503 34 P HA -0.120 nan 4.420 nan 0.000 0.228 34 P C 1.480 178.804 177.300 0.040 0.000 1.151 34 P CA 0.788 63.907 63.100 0.032 0.000 0.770 34 P CB 0.231 31.936 31.700 0.009 0.000 0.786 35 S N -1.594 114.144 115.700 0.064 0.000 2.555 35 S HA 0.020 4.490 4.470 0.000 0.000 0.230 35 S C 0.740 175.366 174.600 0.042 0.000 0.978 35 S CA 0.165 58.390 58.200 0.043 0.000 0.934 35 S CB -0.905 62.316 63.200 0.036 0.000 0.766 35 S HN 0.053 nan 8.310 nan 0.000 0.533 36 L N 0.808 122.065 121.223 0.056 0.000 2.322 36 L HA 0.561 4.901 4.340 0.000 0.000 0.269 36 L C -0.481 176.406 176.870 0.027 0.000 1.012 36 L CA -0.711 54.161 54.840 0.052 0.000 0.815 36 L CB 2.060 44.156 42.059 0.061 0.000 1.295 36 L HN -0.057 nan 8.230 nan 0.000 0.438 37 T N 2.608 117.178 114.554 0.026 0.000 2.809 37 T HA 0.428 4.778 4.350 0.000 0.000 0.284 37 T C -0.749 173.876 174.700 -0.125 0.000 0.992 37 T CA -0.353 61.693 62.100 -0.089 0.000 0.957 37 T CB 1.540 70.327 68.868 -0.135 0.000 0.942 37 T HN 0.237 nan 8.240 nan 0.000 0.439 38 L N 5.388 126.502 121.223 -0.183 0.000 2.265 38 L HA 0.418 4.758 4.340 0.000 0.000 0.288 38 L C -0.211 176.459 176.870 -0.334 0.000 1.058 38 L CA -0.090 54.663 54.840 -0.146 0.000 0.809 38 L CB 0.146 42.153 42.059 -0.085 0.000 1.179 38 L HN 0.636 nan 8.230 nan 0.000 0.429 39 H N 4.289 123.160 119.070 -0.331 0.000 2.483 39 H HA 0.508 5.064 4.556 0.000 0.000 0.338 39 H C -0.857 174.267 175.328 -0.340 0.000 1.152 39 H CA -0.827 54.952 56.048 -0.450 0.000 1.264 39 H CB 1.574 30.714 29.762 -1.037 0.000 1.510 39 H HN 0.553 nan 8.280 nan 0.000 0.530 40 Q N 1.007 120.737 119.800 -0.118 0.000 2.394 40 Q HA 0.170 4.510 4.340 0.000 0.000 0.273 40 Q C -0.706 175.280 176.000 -0.023 0.000 1.089 40 Q CA -0.828 54.934 55.803 -0.069 0.000 0.812 40 Q CB 2.207 30.914 28.738 -0.051 0.000 1.353 40 Q HN 0.630 nan 8.270 nan 0.000 0.438 41 D N 1.243 121.645 120.400 0.005 0.000 2.956 41 D HA -0.098 4.542 4.640 0.000 0.000 0.240 41 D C -2.174 174.177 176.300 0.085 0.000 1.141 41 D CA 0.455 54.477 54.000 0.037 0.000 0.820 41 D CB -0.926 39.891 40.800 0.028 0.000 0.988 41 D HN 0.431 nan 8.370 nan 0.000 0.417 42 P HA 0.416 nan 4.420 nan 0.000 0.284 42 P C -0.174 177.172 177.300 0.076 0.000 1.287 42 P CA -0.728 62.443 63.100 0.117 0.000 0.824 42 P CB 1.022 32.819 31.700 0.162 0.000 1.180 43 V N 1.807 121.755 119.914 0.058 0.000 2.555 43 V HA 0.273 4.393 4.120 0.000 0.000 0.286 43 V C -0.086 176.073 176.094 0.109 0.000 1.044 43 V CA 0.575 62.875 62.300 -0.000 0.000 1.026 43 V CB -0.948 30.887 31.823 0.021 0.000 0.981 43 V HN 0.717 nan 8.190 nan 0.000 0.480 44 Y N 2.363 122.716 120.300 0.088 0.000 2.741 44 Y HA 0.800 5.350 4.550 0.000 0.000 0.339 44 Y C -1.295 174.692 175.900 0.144 0.000 1.226 44 Y CA -1.524 56.617 58.100 0.069 0.000 1.072 44 Y CB 1.368 39.826 38.460 -0.003 0.000 1.331 44 Y HN 0.203 nan 8.280 nan 0.000 0.453 45 V N 1.697 121.814 119.914 0.338 0.000 2.656 45 V HA 0.828 4.948 4.120 0.000 0.000 0.307 45 V C -0.339 175.945 176.094 0.316 0.000 1.051 45 V CA -0.006 62.458 62.300 0.274 0.000 0.893 45 V CB 1.753 33.672 31.823 0.159 0.000 0.999 45 V HN 1.127 nan 8.190 nan 0.000 0.426 46 T N 1.297 116.047 114.554 0.326 0.000 2.887 46 T HA 0.646 4.996 4.350 0.000 0.000 0.292 46 T C -0.309 174.490 174.700 0.164 0.000 1.087 46 T CA -1.047 61.196 62.100 0.238 0.000 1.009 46 T CB 1.546 70.574 68.868 0.267 0.000 1.203 46 T HN 0.494 nan 8.240 nan 0.000 0.518 47 R N 0.193 120.760 120.500 0.111 0.000 2.623 47 R HA 0.440 4.780 4.340 0.000 0.000 0.271 47 R C 1.607 177.959 176.300 0.086 0.000 1.043 47 R CA 0.201 56.347 56.100 0.076 0.000 1.083 47 R CB 0.290 30.621 30.300 0.052 0.000 0.974 47 R HN 0.858 nan 8.270 nan 0.000 0.436 48 A N 2.528 125.383 122.820 0.059 0.000 2.019 48 A HA -0.164 4.156 4.320 0.000 0.000 0.219 48 A C 1.230 178.841 177.584 0.044 0.000 1.164 48 A CA 1.671 53.736 52.037 0.047 0.000 0.644 48 A CB -0.229 18.785 19.000 0.024 0.000 0.805 48 A HN 0.870 nan 8.150 nan 0.000 0.449 49 D N -0.178 120.244 120.400 0.038 0.000 2.328 49 D HA 0.328 4.969 4.640 0.000 0.000 0.221 49 D C 0.611 176.931 176.300 0.034 0.000 1.072 49 D CA 0.527 54.544 54.000 0.029 0.000 0.850 49 D CB -0.447 40.364 40.800 0.017 0.000 0.922 49 D HN 0.329 nan 8.370 nan 0.000 0.516 50 A N 1.881 124.732 122.820 0.050 0.000 2.371 50 A HA 0.481 4.801 4.320 0.000 0.000 0.257 50 A C -2.186 175.426 177.584 0.047 0.000 1.089 50 A CA -1.067 50.996 52.037 0.044 0.000 0.794 50 A CB 0.061 19.093 19.000 0.054 0.000 1.029 50 A HN 0.083 nan 8.150 nan 0.000 0.488 51 P HA 0.276 nan 4.420 nan 0.000 0.280 51 P C -0.795 176.507 177.300 0.002 0.000 1.244 51 P CA -0.153 62.948 63.100 0.002 0.000 0.784 51 P CB 1.044 32.735 31.700 -0.014 0.000 0.913 52 V N 3.368 123.281 119.914 -0.002 0.000 2.353 52 V HA 0.316 4.436 4.120 0.000 0.000 0.264 52 V C 1.020 177.109 176.094 -0.009 0.000 1.049 52 V CA -0.632 61.666 62.300 -0.002 0.000 0.896 52 V CB 0.202 32.025 31.823 0.000 0.000 1.025 52 V HN 0.738 nan 8.190 nan 0.000 0.475 53 A N 4.192 127.007 122.820 -0.008 0.000 2.498 53 A HA 0.525 4.845 4.320 0.000 0.000 0.239 53 A C 1.529 179.107 177.584 -0.011 0.000 1.068 53 A CA 0.621 52.651 52.037 -0.012 0.000 0.766 53 A CB -0.164 18.831 19.000 -0.009 0.000 1.003 53 A HN 2.087 nan 8.150 nan 0.000 0.497 54 G N 1.117 109.908 108.800 -0.015 0.000 2.159 54 G HA2 -0.209 3.751 3.960 0.000 0.000 0.256 54 G HA3 -0.209 3.751 3.960 0.000 0.000 0.256 54 G C 0.127 175.019 174.900 -0.013 0.000 0.977 54 G CA 0.813 45.906 45.100 -0.013 0.000 0.652 54 G HN 0.862 nan 8.290 nan 0.000 0.531 55 K N -0.198 120.193 120.400 -0.016 0.000 2.375 55 K HA 0.617 4.937 4.320 0.000 0.000 0.249 55 K C 0.095 176.682 176.600 -0.022 0.000 0.942 55 K CA -1.021 55.257 56.287 -0.015 0.000 0.806 55 K CB 2.969 35.463 32.500 -0.011 0.000 1.227 55 K HN 0.011 nan 8.250 nan 0.000 0.430 56 V N 1.966 121.868 119.914 -0.021 0.000 2.673 56 V HA 0.066 4.186 4.120 0.000 0.000 0.303 56 V C 0.248 176.328 176.094 -0.023 0.000 1.046 56 V CA 0.061 62.346 62.300 -0.026 0.000 1.126 56 V CB 0.939 32.751 31.823 -0.019 0.000 0.934 56 V HN 0.883 nan 8.190 nan 0.000 0.487 57 A N 5.846 128.648 122.820 -0.030 0.000 2.306 57 A HA 0.760 5.080 4.320 0.000 0.000 0.314 57 A C -0.843 176.730 177.584 -0.018 0.000 1.164 57 A CA -0.466 51.555 52.037 -0.027 0.000 0.822 57 A CB 0.920 19.895 19.000 -0.042 0.000 1.130 57 A HN 0.716 nan 8.150 nan 0.000 0.496 58 L N 2.505 123.724 121.223 -0.007 0.000 2.341 58 L HA 0.743 5.083 4.340 0.000 0.000 0.278 58 L C -0.958 175.921 176.870 0.014 0.000 1.005 58 L CA -0.354 54.488 54.840 0.004 0.000 0.818 58 L CB 1.293 43.355 42.059 0.005 0.000 1.259 58 L HN 0.722 nan 8.230 nan 0.000 0.418 59 L N 3.335 124.571 121.223 0.022 0.000 2.388 59 L HA 0.765 5.105 4.340 0.000 0.000 0.264 59 L C -0.608 176.285 176.870 0.037 0.000 0.998 59 L CA -0.094 54.770 54.840 0.040 0.000 0.817 59 L CB 2.281 44.366 42.059 0.044 0.000 1.338 59 L HN 0.753 nan 8.230 nan 0.000 0.414 60 S N 1.049 116.755 115.700 0.010 0.000 2.819 60 S HA 1.012 5.482 4.470 0.000 0.000 0.299 60 S C -0.752 173.787 174.600 -0.102 0.000 1.192 60 S CA 0.112 58.209 58.200 -0.172 0.000 0.847 60 S CB 2.028 64.972 63.200 -0.427 0.000 1.224 60 S HN 1.067 nan 8.310 nan 0.000 0.537 61 G N -1.058 107.524 108.800 -0.365 0.000 2.315 61 G HA2 0.578 4.538 3.960 0.000 0.000 0.294 61 G HA3 0.578 4.538 3.960 0.000 0.000 0.294 61 G C -0.323 174.714 174.900 0.229 0.000 1.300 61 G CA 0.294 45.441 45.100 0.079 0.000 0.843 61 G HN 1.735 nan 8.290 nan 0.000 0.527 62 G N -1.931 107.110 108.800 0.401 0.000 2.333 62 G HA2 0.643 4.603 3.960 0.000 0.000 0.288 62 G HA3 0.643 4.603 3.960 0.000 0.000 0.288 62 G C 0.236 175.359 174.900 0.372 0.000 1.286 62 G CA 0.399 45.751 45.100 0.421 0.000 0.865 62 G HN 1.933 nan 8.290 nan 0.000 0.506 63 G N -0.100 108.938 108.800 0.396 0.000 2.554 63 G HA2 0.478 4.438 3.960 0.000 0.000 0.238 63 G HA3 0.478 4.438 3.960 0.000 0.000 0.238 63 G C 0.582 175.608 174.900 0.210 0.000 1.259 63 G CA 0.948 46.230 45.100 0.302 0.000 0.843 63 G HN 1.028 nan 8.290 nan 0.000 0.582 64 S N -0.731 115.018 115.700 0.080 0.000 2.589 64 S HA 0.488 4.959 4.470 0.000 0.000 0.265 64 S C 1.419 175.910 174.600 -0.181 0.000 1.342 64 S CA 0.900 59.091 58.200 -0.015 0.000 1.005 64 S CB 1.088 64.263 63.200 -0.041 0.000 0.909 64 S HN 1.952 nan 8.310 nan 0.000 0.555 65 G N 0.488 109.163 108.800 -0.209 0.000 2.179 65 G HA2 -0.158 3.803 3.960 0.000 0.000 0.220 65 G HA3 -0.158 3.803 3.960 0.000 0.000 0.220 65 G C 0.132 174.899 174.900 -0.222 0.000 0.990 65 G CA -0.055 44.876 45.100 -0.283 0.000 0.646 65 G HN 0.753 nan 8.290 nan 0.000 0.517 66 H N 0.382 119.520 119.070 0.112 0.000 2.674 66 H HA 0.284 4.840 4.556 0.000 0.000 0.274 66 H C 0.641 175.976 175.328 0.012 0.000 1.121 66 H CA 0.064 56.147 56.048 0.058 0.000 1.132 66 H CB 0.521 30.289 29.762 0.009 0.000 1.606 66 H HN 0.498 nan 8.280 nan 0.000 0.558 67 E N 3.163 123.399 120.200 0.060 0.000 2.568 67 E HA -0.052 4.298 4.350 0.000 0.000 0.262 67 E C -1.380 175.208 176.600 -0.020 0.000 0.961 67 E CA -0.626 55.774 56.400 0.000 0.000 0.945 67 E CB 0.764 30.452 29.700 -0.021 0.000 0.924 67 E HN 0.241 nan 8.360 nan 0.000 0.467 68 P HA -0.071 nan 4.420 nan 0.000 0.249 68 P C -0.127 177.001 177.300 -0.286 0.000 1.229 68 P CA 0.438 63.413 63.100 -0.209 0.000 0.788 68 P CB 0.330 31.827 31.700 -0.339 0.000 1.072 69 M N 0.920 120.484 119.600 -0.060 0.000 2.146 69 M HA 0.093 4.573 4.480 0.000 0.000 0.352 69 M C 0.676 176.947 176.300 -0.050 0.000 1.343 69 M CA 0.041 55.322 55.300 -0.031 0.000 1.115 69 M CB 0.427 32.994 32.600 -0.054 0.000 1.657 69 M HN -0.028 nan 8.290 nan 0.000 0.471 70 H N 2.781 121.954 119.070 0.172 0.000 2.827 70 H HA 0.105 4.661 4.556 0.000 0.000 0.269 70 H C 1.596 176.973 175.328 0.082 0.000 1.031 70 H CA 0.234 56.415 56.048 0.221 0.000 1.202 70 H CB 0.437 30.334 29.762 0.226 0.000 1.511 70 H HN 0.804 nan 8.280 nan 0.000 0.517 71 C N 0.727 120.091 119.300 0.107 0.000 2.422 71 C HA -0.048 4.413 4.460 0.000 0.000 0.279 71 C C 2.795 177.723 174.990 -0.104 0.000 1.305 71 C CA 1.318 60.357 59.018 0.035 0.000 1.757 71 C CB -1.238 26.527 27.740 0.041 0.000 1.962 71 C HN 0.648 nan 8.230 nan 0.000 0.499 72 G N -1.823 106.799 108.800 -0.297 0.000 2.776 72 G HA2 -0.082 3.878 3.960 0.000 0.000 0.209 72 G HA3 -0.082 3.878 3.960 0.000 0.000 0.209 72 G C 0.824 175.445 174.900 -0.465 0.000 1.145 72 G CA 0.279 45.117 45.100 -0.436 0.000 0.791 72 G HN 0.706 nan 8.290 nan 0.000 0.530 73 Y N -0.160 120.146 120.300 0.011 0.000 2.607 73 Y HA 0.438 4.988 4.550 0.000 0.000 0.266 73 Y C 0.664 176.557 175.900 -0.010 0.000 1.178 73 Y CA -0.921 57.177 58.100 -0.004 0.000 1.226 73 Y CB 0.489 38.970 38.460 0.035 0.000 1.144 73 Y HN -0.006 nan 8.280 nan 0.000 0.528 74 I N 1.195 121.808 120.570 0.071 0.000 2.352 74 I HA 0.538 4.708 4.170 0.000 0.000 0.290 74 I C 0.668 176.794 176.117 0.015 0.000 1.036 74 I CA 0.231 61.564 61.300 0.054 0.000 1.336 74 I CB 0.732 38.762 38.000 0.051 0.000 1.407 74 I HN 0.283 nan 8.210 nan 0.000 0.497 75 G N 4.732 113.543 108.800 0.019 0.000 2.337 75 G HA2 0.045 4.005 3.960 0.000 0.000 0.298 75 G HA3 0.045 4.005 3.960 0.000 0.000 0.298 75 G C -1.485 173.415 174.900 0.000 0.000 1.335 75 G CA -0.891 44.215 45.100 0.009 0.000 0.875 75 G HN 0.553 nan 8.290 nan 0.000 0.579 76 Q N -0.169 119.642 119.800 0.019 0.000 2.286 76 Q HA 0.393 4.733 4.340 0.000 0.000 0.290 76 Q C 1.436 177.401 176.000 -0.058 0.000 1.049 76 Q CA 1.837 57.647 55.803 0.012 0.000 0.923 76 Q CB 0.180 28.965 28.738 0.078 0.000 1.183 76 Q HN 2.470 nan 8.270 nan 0.000 0.383 77 G N 2.686 111.443 108.800 -0.071 0.000 2.179 77 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 77 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 77 G C -0.108 174.709 174.900 -0.138 0.000 0.977 77 G CA 0.630 45.651 45.100 -0.130 0.000 0.641 77 G HN 0.650 nan 8.290 nan 0.000 0.533 78 M N -1.471 118.076 119.600 -0.088 0.000 2.351 78 M HA 0.643 5.123 4.480 0.000 0.000 0.428 78 M C -0.397 175.899 176.300 -0.007 0.000 2.017 78 M CA -0.620 54.642 55.300 -0.063 0.000 1.199 78 M CB 0.402 32.961 32.600 -0.068 0.000 3.126 78 M HN -0.007 nan 8.290 nan 0.000 0.810 79 L N 1.258 122.505 121.223 0.039 0.000 2.426 79 L HA 0.199 4.540 4.340 0.000 0.000 0.271 79 L C 0.797 177.693 176.870 0.044 0.000 1.169 79 L CA -0.264 54.610 54.840 0.057 0.000 0.836 79 L CB 1.088 43.216 42.059 0.114 0.000 1.112 79 L HN 0.694 nan 8.230 nan 0.000 0.465 80 S N 0.883 116.602 115.700 0.032 0.000 2.446 80 S HA 0.159 4.629 4.470 0.000 0.000 0.225 80 S C 0.568 175.197 174.600 0.047 0.000 1.016 80 S CA 0.600 58.816 58.200 0.027 0.000 0.943 80 S CB 0.338 63.541 63.200 0.005 0.000 0.786 80 S HN 0.899 nan 8.310 nan 0.000 0.508 81 G N -0.384 108.449 108.800 0.055 0.000 2.576 81 G HA2 0.668 4.629 3.960 0.000 0.000 0.290 81 G HA3 0.668 4.629 3.960 0.000 0.000 0.290 81 G C -1.987 172.972 174.900 0.098 0.000 1.442 81 G CA -0.081 45.069 45.100 0.084 0.000 0.792 81 G HN 0.380 nan 8.290 nan 0.000 0.491 82 A N -1.311 121.590 122.820 0.135 0.000 2.556 82 A HA 0.695 5.016 4.320 0.000 0.000 0.294 82 A C -1.032 176.654 177.584 0.169 0.000 1.091 82 A CA -0.495 51.631 52.037 0.148 0.000 0.704 82 A CB 1.416 20.533 19.000 0.195 0.000 1.300 82 A HN 1.468 nan 8.150 nan 0.000 0.406 83 C N 2.941 122.341 119.300 0.166 0.000 2.521 83 C HA 0.553 5.013 4.460 0.000 0.000 0.291 83 C C -2.545 172.552 174.990 0.179 0.000 1.074 83 C CA -1.194 57.919 59.018 0.157 0.000 1.495 83 C CB 0.220 27.999 27.740 0.064 0.000 1.862 83 C HN 0.629 nan 8.230 nan 0.000 0.418 84 P HA 0.326 nan 4.420 nan 0.000 0.275 84 P C 0.215 177.592 177.300 0.129 0.000 1.227 84 P CA 0.814 64.014 63.100 0.167 0.000 0.781 84 P CB 1.279 33.056 31.700 0.130 0.000 0.906 85 G N 1.867 110.746 108.800 0.132 0.000 2.828 85 G HA2 0.310 4.270 3.960 0.000 0.000 0.244 85 G HA3 0.310 4.270 3.960 0.000 0.000 0.244 85 G C -0.267 174.671 174.900 0.062 0.000 1.365 85 G CA -0.444 44.712 45.100 0.093 0.000 1.041 85 G HN 0.371 nan 8.290 nan 0.000 0.560 86 E N -0.494 119.731 120.200 0.041 0.000 2.397 86 E HA 0.113 4.463 4.350 0.000 0.000 0.254 86 E C 0.553 177.149 176.600 -0.006 0.000 1.231 86 E CA -0.462 55.942 56.400 0.006 0.000 0.954 86 E CB 0.730 30.428 29.700 -0.002 0.000 1.024 86 E HN 0.100 nan 8.360 nan 0.000 0.481 87 I N 2.021 122.545 120.570 -0.076 0.000 2.828 87 I HA -0.218 3.952 4.170 0.000 0.000 0.292 87 I C 0.554 176.643 176.117 -0.047 0.000 1.206 87 I CA 0.632 61.821 61.300 -0.185 0.000 1.420 87 I CB -0.981 36.821 38.000 -0.330 0.000 1.368 87 I HN 0.472 nan 8.210 nan 0.000 0.556 88 F N 2.992 122.904 119.950 -0.063 0.000 3.100 88 F HA -0.256 4.271 4.527 0.000 0.000 0.284 88 F C 0.670 176.444 175.800 -0.044 0.000 0.875 88 F CA 0.513 58.540 58.000 0.044 0.000 1.039 88 F CB -2.614 36.401 39.000 0.025 0.000 1.111 88 F HN 0.444 nan 8.300 nan 0.000 0.575 89 T N -0.822 113.829 114.554 0.162 0.000 2.879 89 T HA 0.409 4.759 4.350 0.000 0.000 0.290 89 T C -0.019 174.748 174.700 0.112 0.000 0.993 89 T CA -0.326 61.816 62.100 0.070 0.000 0.975 89 T CB 2.404 71.295 68.868 0.040 0.000 0.981 89 T HN 0.215 nan 8.240 nan 0.000 0.439 90 S N 4.331 120.098 115.700 0.111 0.000 2.558 90 S HA 0.154 4.625 4.470 0.000 0.000 0.287 90 S C -2.004 172.661 174.600 0.109 0.000 1.321 90 S CA -0.871 57.430 58.200 0.167 0.000 1.048 90 S CB 0.029 63.337 63.200 0.181 0.000 0.844 90 S HN 0.438 nan 8.310 nan 0.000 0.512 91 P HA 0.121 nan 4.420 nan 0.000 0.270 91 P C -0.100 177.179 177.300 -0.036 0.000 1.223 91 P CA -0.295 62.820 63.100 0.025 0.000 0.785 91 P CB 0.005 31.699 31.700 -0.010 0.000 0.923 92 T N -1.026 113.511 114.554 -0.029 0.000 2.828 92 T HA 0.202 4.552 4.350 0.000 0.000 0.290 92 T C -1.797 172.849 174.700 -0.090 0.000 1.019 92 T CA -1.580 60.494 62.100 -0.043 0.000 1.031 92 T CB -0.315 68.542 68.868 -0.018 0.000 1.001 92 T HN 0.201 nan 8.240 nan 0.000 0.531 93 P HA -0.115 nan 4.420 nan 0.000 0.218 93 P C 1.421 178.685 177.300 -0.060 0.000 1.148 93 P CA 1.054 64.093 63.100 -0.101 0.000 0.822 93 P CB -0.047 31.610 31.700 -0.071 0.000 0.784 94 D N 0.426 120.801 120.400 -0.042 0.000 2.144 94 D HA -0.199 4.441 4.640 0.000 0.000 0.199 94 D C 1.463 177.792 176.300 0.047 0.000 0.984 94 D CA 1.402 55.401 54.000 -0.002 0.000 0.834 94 D CB -0.687 40.109 40.800 -0.008 0.000 0.955 94 D HN 0.185 nan 8.370 nan 0.000 0.465 95 K N 0.174 120.583 120.400 0.014 0.000 2.057 95 K HA -0.000 4.320 4.320 0.000 0.000 0.206 95 K C 2.515 179.054 176.600 -0.102 0.000 1.050 95 K CA 0.950 57.259 56.287 0.037 0.000 0.935 95 K CB -0.015 32.512 32.500 0.046 0.000 0.715 95 K HN 0.223 nan 8.250 nan 0.000 0.439 96 I N 0.164 120.636 120.570 -0.164 0.000 2.252 96 I HA -0.241 3.930 4.170 0.000 0.000 0.245 96 I C 2.233 178.244 176.117 -0.177 0.000 1.102 96 I CA 1.002 62.150 61.300 -0.254 0.000 1.385 96 I CB -0.257 37.465 38.000 -0.463 0.000 1.064 96 I HN 0.048 nan 8.210 nan 0.000 0.414 97 F N 2.177 121.993 119.950 -0.223 0.000 2.069 97 F HA -0.243 4.284 4.527 0.000 0.000 0.298 97 F C 2.580 178.243 175.800 -0.229 0.000 1.113 97 F CA 1.763 59.652 58.000 -0.184 0.000 1.214 97 F CB -0.119 38.802 39.000 -0.131 0.000 0.978 97 F HN -0.022 nan 8.300 nan 0.000 0.474 98 E N -0.299 119.872 120.200 -0.049 0.000 2.106 98 E HA -0.241 4.109 4.350 0.000 0.000 0.192 98 E C 2.487 178.633 176.600 -0.756 0.000 0.984 98 E CA 1.269 57.533 56.400 -0.226 0.000 0.806 98 E CB -1.343 28.388 29.700 0.050 0.000 0.750 98 E HN 0.557 nan 8.360 nan 0.000 0.458 99 C N 0.955 119.608 119.300 -1.078 0.000 2.429 99 C HA -0.020 4.440 4.460 0.000 0.000 0.277 99 C C 2.901 177.544 174.990 -0.580 0.000 1.262 99 C CA 1.226 59.512 59.018 -1.220 0.000 1.733 99 C CB -0.978 26.273 27.740 -0.816 0.000 2.010 99 C HN 0.472 nan 8.230 nan 0.000 0.483 100 A N 0.227 122.783 122.820 -0.440 0.000 1.902 100 A HA -0.126 4.194 4.320 0.000 0.000 0.217 100 A C 2.251 179.622 177.584 -0.355 0.000 1.181 100 A CA 1.989 53.828 52.037 -0.329 0.000 0.623 100 A CB -0.565 18.258 19.000 -0.296 0.000 0.818 100 A HN 0.597 nan 8.150 nan 0.000 0.443 101 M N -1.068 118.246 119.600 -0.476 0.000 2.159 101 M HA -0.150 4.330 4.480 0.000 0.000 0.263 101 M C 2.278 178.431 176.300 -0.245 0.000 1.063 101 M CA 1.874 56.938 55.300 -0.394 0.000 1.110 101 M CB -1.040 31.282 32.600 -0.464 0.000 1.374 101 M HN 0.618 nan 8.290 nan 0.000 0.411 102 Q N 0.868 120.513 119.800 -0.257 0.000 2.172 102 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 102 Q C 1.754 177.695 176.000 -0.099 0.000 0.964 102 Q CA 1.512 57.228 55.803 -0.145 0.000 0.855 102 Q CB -0.173 28.471 28.738 -0.156 0.000 0.918 102 Q HN 0.478 nan 8.270 nan 0.000 0.444 103 V N -2.078 117.757 119.914 -0.132 0.000 3.506 103 V HA 0.130 4.251 4.120 0.000 0.000 0.263 103 V C 0.483 176.531 176.094 -0.076 0.000 1.203 103 V CA 0.339 62.593 62.300 -0.077 0.000 1.133 103 V CB -0.473 31.310 31.823 -0.066 0.000 0.802 103 V HN 0.142 nan 8.190 nan 0.000 0.459 104 D N 2.381 122.718 120.400 -0.106 0.000 2.502 104 D HA 0.222 4.862 4.640 0.000 0.000 0.249 104 D C 1.192 177.451 176.300 -0.067 0.000 1.188 104 D CA 1.123 55.065 54.000 -0.097 0.000 0.890 104 D CB 1.084 41.809 40.800 -0.126 0.000 1.140 104 D HN 0.355 nan 8.370 nan 0.000 0.505 105 G N 2.217 110.984 108.800 -0.055 0.000 3.337 105 G HA2 0.392 4.352 3.960 0.000 0.000 0.246 105 G HA3 0.392 4.352 3.960 0.000 0.000 0.246 105 G C 1.061 175.937 174.900 -0.041 0.000 1.131 105 G CA 0.143 45.219 45.100 -0.040 0.000 0.773 105 G HN 0.931 nan 8.290 nan 0.000 0.544 106 G N 0.366 109.135 108.800 -0.052 0.000 2.179 106 G HA2 -0.224 3.736 3.960 0.000 0.000 0.260 106 G HA3 -0.224 3.736 3.960 0.000 0.000 0.260 106 G C 0.705 175.573 174.900 -0.053 0.000 0.977 106 G CA 0.432 45.502 45.100 -0.051 0.000 0.641 106 G HN 0.419 nan 8.290 nan 0.000 0.533 107 E N 0.299 120.465 120.200 -0.056 0.000 2.603 107 E HA 0.454 4.804 4.350 0.000 0.000 0.211 107 E C 1.203 177.754 176.600 -0.082 0.000 0.995 107 E CA 0.687 57.052 56.400 -0.058 0.000 0.990 107 E CB 0.556 30.233 29.700 -0.039 0.000 1.036 107 E HN 1.786 nan 8.360 nan 0.000 0.475 108 G N 0.197 108.939 108.800 -0.098 0.000 2.663 108 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 108 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 108 G C -0.852 173.996 174.900 -0.087 0.000 1.288 108 G CA -0.586 44.442 45.100 -0.121 0.000 0.836 108 G HN 0.027 nan 8.290 nan 0.000 0.584 109 V N 0.649 120.516 119.914 -0.079 0.000 2.638 109 V HA 0.717 4.837 4.120 0.000 0.000 0.306 109 V C -0.172 175.915 176.094 -0.011 0.000 1.052 109 V CA -0.766 61.503 62.300 -0.051 0.000 0.885 109 V CB 1.627 33.406 31.823 -0.074 0.000 0.999 109 V HN 1.160 nan 8.190 nan 0.000 0.424 110 L N 5.946 127.173 121.223 0.007 0.000 2.296 110 L HA 0.634 4.974 4.340 0.000 0.000 0.286 110 L C -0.799 176.101 176.870 0.050 0.000 1.023 110 L CA 0.015 54.879 54.840 0.040 0.000 0.812 110 L CB 1.262 43.338 42.059 0.029 0.000 1.223 110 L HN 0.548 nan 8.230 nan 0.000 0.421 111 L N 6.607 127.882 121.223 0.086 0.000 2.272 111 L HA 0.486 4.826 4.340 0.000 0.000 0.289 111 L C -0.454 176.425 176.870 0.015 0.000 1.032 111 L CA -0.451 54.446 54.840 0.094 0.000 0.810 111 L CB 1.439 43.626 42.059 0.212 0.000 1.205 111 L HN 0.556 nan 8.230 nan 0.000 0.422 112 I N 4.931 125.456 120.570 -0.075 0.000 2.315 112 I HA 0.368 4.538 4.170 0.000 0.000 0.291 112 I C -0.286 175.633 176.117 -0.331 0.000 1.006 112 I CA -0.231 60.993 61.300 -0.125 0.000 1.265 112 I CB 1.313 39.269 38.000 -0.074 0.000 1.387 112 I HN 0.454 nan 8.210 nan 0.000 0.475 113 I N 6.813 127.209 120.570 -0.291 0.000 2.418 113 I HA 0.321 4.491 4.170 0.000 0.000 0.287 113 I C -0.206 175.796 176.117 -0.192 0.000 1.008 113 I CA -0.891 60.141 61.300 -0.447 0.000 1.104 113 I CB 1.475 39.276 38.000 -0.331 0.000 1.264 113 I HN 0.431 nan 8.210 nan 0.000 0.438 114 K N 3.518 123.851 120.400 -0.112 0.000 2.326 114 K HA 0.117 4.437 4.320 0.000 0.000 0.275 114 K C 0.043 176.623 176.600 -0.033 0.000 1.018 114 K CA -0.494 55.806 56.287 0.021 0.000 0.962 114 K CB 0.532 33.174 32.500 0.237 0.000 0.953 114 K HN 0.367 nan 8.250 nan 0.000 0.475 115 N N 3.159 121.717 118.700 -0.236 0.000 2.466 115 N HA 0.041 4.781 4.740 0.000 0.000 0.263 115 N C -1.751 173.377 175.510 -0.637 0.000 1.178 115 N CA 0.331 53.199 53.050 -0.304 0.000 0.983 115 N CB -0.190 38.158 38.487 -0.232 0.000 1.331 115 N HN 0.341 nan 8.380 nan 0.000 0.500 116 Y N 0.032 120.367 120.300 0.059 0.000 2.553 116 Y HA 0.247 4.797 4.550 0.000 0.000 0.347 116 Y C 1.721 177.661 175.900 0.068 0.000 1.019 116 Y CA -1.002 57.147 58.100 0.081 0.000 1.032 116 Y CB 1.409 39.928 38.460 0.098 0.000 1.284 116 Y HN 0.163 nan 8.280 nan 0.000 0.466 117 T N 0.934 115.625 114.554 0.228 0.000 2.624 117 T HA -0.233 4.118 4.350 0.000 0.000 0.268 117 T C 1.980 176.761 174.700 0.136 0.000 1.041 117 T CA 2.256 64.442 62.100 0.143 0.000 1.159 117 T CB -0.574 68.382 68.868 0.145 0.000 0.863 117 T HN 1.034 nan 8.240 nan 0.000 0.434 118 G N 1.468 110.363 108.800 0.158 0.000 2.433 118 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 118 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 118 G C 1.229 176.235 174.900 0.176 0.000 1.186 118 G CA 1.211 46.388 45.100 0.130 0.000 0.779 118 G HN 0.445 nan 8.290 nan 0.000 0.543 119 D N 0.556 121.105 120.400 0.249 0.000 2.117 119 D HA -0.087 4.553 4.640 0.000 0.000 0.197 119 D C 2.465 178.958 176.300 0.321 0.000 0.987 119 D CA 0.423 54.637 54.000 0.356 0.000 0.829 119 D CB -0.068 40.929 40.800 0.329 0.000 0.961 119 D HN 0.208 nan 8.370 nan 0.000 0.460 120 I N 0.318 120.994 120.570 0.176 0.000 2.179 120 I HA -0.168 4.002 4.170 0.000 0.000 0.242 120 I C 2.307 178.466 176.117 0.070 0.000 1.088 120 I CA 0.672 62.025 61.300 0.087 0.000 1.357 120 I CB -0.774 37.228 38.000 0.005 0.000 1.051 120 I HN 0.099 nan 8.210 nan 0.000 0.409 121 L N 1.529 122.789 121.223 0.062 0.000 1.989 121 L HA -0.215 4.125 4.340 0.000 0.000 0.211 121 L C 2.218 179.122 176.870 0.057 0.000 1.071 121 L CA 1.974 56.833 54.840 0.031 0.000 0.749 121 L CB -0.918 41.160 42.059 0.033 0.000 0.890 121 L HN 0.226 nan 8.230 nan 0.000 0.431 122 N N -0.885 117.869 118.700 0.090 0.000 2.106 122 N HA -0.170 4.571 4.740 0.000 0.000 0.188 122 N C 1.910 177.420 175.510 -0.001 0.000 1.029 122 N CA 1.724 54.790 53.050 0.027 0.000 0.848 122 N CB -0.446 38.039 38.487 -0.004 0.000 1.007 122 N HN 0.338 nan 8.380 nan 0.000 0.423 123 F N 2.080 122.055 119.950 0.042 0.000 2.186 123 F HA -0.043 4.484 4.527 0.000 0.000 0.299 123 F C 2.397 178.249 175.800 0.086 0.000 1.090 123 F CA 0.910 58.943 58.000 0.056 0.000 1.307 123 F CB -0.120 38.916 39.000 0.060 0.000 1.019 123 F HN 0.069 nan 8.300 nan 0.000 0.489 124 E N -0.693 119.642 120.200 0.226 0.000 2.106 124 E HA -0.145 4.205 4.350 0.000 0.000 0.192 124 E C 2.140 178.883 176.600 0.238 0.000 0.984 124 E CA 1.638 58.177 56.400 0.231 0.000 0.806 124 E CB -0.363 29.216 29.700 -0.201 0.000 0.750 124 E HN 0.309 nan 8.360 nan 0.000 0.458 125 T N 1.097 115.715 114.554 0.106 0.000 2.746 125 T HA -0.157 4.193 4.350 0.000 0.000 0.267 125 T C 2.017 176.733 174.700 0.027 0.000 1.039 125 T CA 1.301 63.437 62.100 0.059 0.000 1.142 125 T CB -0.198 68.680 68.868 0.018 0.000 0.866 125 T HN 0.242 nan 8.240 nan 0.000 0.444 126 A N 1.178 124.007 122.820 0.015 0.000 1.933 126 A HA -0.125 4.195 4.320 0.000 0.000 0.218 126 A C 2.549 180.146 177.584 0.022 0.000 1.175 126 A CA 2.082 54.132 52.037 0.022 0.000 0.628 126 A CB -1.264 17.702 19.000 -0.057 0.000 0.814 126 A HN 0.469 nan 8.150 nan 0.000 0.444 127 T N 0.134 114.683 114.554 -0.009 0.000 2.684 127 T HA -0.177 4.173 4.350 0.000 0.000 0.267 127 T C 1.764 176.176 174.700 -0.481 0.000 1.036 127 T CA 1.779 63.754 62.100 -0.208 0.000 1.148 127 T CB -0.307 68.470 68.868 -0.151 0.000 0.863 127 T HN 0.663 nan 8.240 nan 0.000 0.436 128 E N 0.611 120.550 120.200 -0.434 0.000 2.110 128 E HA -0.048 4.302 4.350 0.000 0.000 0.193 128 E C 2.293 178.827 176.600 -0.111 0.000 0.988 128 E CA 0.779 56.916 56.400 -0.440 0.000 0.804 128 E CB -0.290 29.295 29.700 -0.192 0.000 0.745 128 E HN 0.427 nan 8.360 nan 0.000 0.458 129 L N 0.639 121.850 121.223 -0.021 0.000 2.046 129 L HA -0.215 4.125 4.340 0.000 0.000 0.208 129 L C 2.481 179.510 176.870 0.265 0.000 1.077 129 L CA 0.919 55.798 54.840 0.064 0.000 0.747 129 L CB -0.395 41.648 42.059 -0.026 0.000 0.896 129 L HN 0.161 nan 8.230 nan 0.000 0.432 130 L N -1.031 120.339 121.223 0.245 0.000 2.017 130 L HA -0.279 4.062 4.340 0.000 0.000 0.208 130 L C 2.674 179.589 176.870 0.074 0.000 1.073 130 L CA 1.537 56.448 54.840 0.119 0.000 0.745 130 L CB -0.734 41.286 42.059 -0.065 0.000 0.894 130 L HN 0.303 nan 8.230 nan 0.000 0.432 131 H N 0.081 119.118 119.070 -0.055 0.000 2.352 131 H HA -0.207 4.349 4.556 0.000 0.000 0.299 131 H C 1.765 177.148 175.328 0.091 0.000 1.097 131 H CA 2.047 58.124 56.048 0.049 0.000 1.311 131 H CB 0.068 29.904 29.762 0.124 0.000 1.377 131 H HN 0.252 nan 8.280 nan 0.000 0.504 132 D N -0.710 119.795 120.400 0.176 0.000 2.264 132 D HA -0.065 4.575 4.640 0.000 0.000 0.208 132 D C 1.568 177.908 176.300 0.066 0.000 0.966 132 D CA 0.983 55.057 54.000 0.123 0.000 0.864 132 D CB -0.094 40.782 40.800 0.126 0.000 0.933 132 D HN 0.296 nan 8.370 nan 0.000 0.499 133 S N -1.091 114.666 115.700 0.096 0.000 2.605 133 S HA 0.301 4.772 4.470 0.000 0.000 0.217 133 S C 1.494 176.098 174.600 0.007 0.000 0.958 133 S CA 0.451 58.708 58.200 0.095 0.000 0.919 133 S CB 0.709 64.053 63.200 0.240 0.000 0.780 133 S HN 0.417 nan 8.310 nan 0.000 0.507 134 G N 0.910 109.676 108.800 -0.056 0.000 2.157 134 G HA2 -0.234 3.726 3.960 0.000 0.000 0.239 134 G HA3 -0.234 3.726 3.960 0.000 0.000 0.239 134 G C 0.087 174.924 174.900 -0.105 0.000 0.982 134 G CA -0.050 44.990 45.100 -0.100 0.000 0.650 134 G HN 0.401 nan 8.290 nan 0.000 0.527 135 V N 1.191 121.045 119.914 -0.099 0.000 2.530 135 V HA 0.362 4.482 4.120 0.000 0.000 0.282 135 V C 0.981 177.023 176.094 -0.086 0.000 1.048 135 V CA -0.159 62.076 62.300 -0.108 0.000 0.997 135 V CB 1.581 33.318 31.823 -0.143 0.000 0.987 135 V HN 0.399 nan 8.190 nan 0.000 0.477 136 K N 4.253 124.581 120.400 -0.120 0.000 2.349 136 K HA 0.487 4.807 4.320 0.000 0.000 0.289 136 K C -0.937 175.571 176.600 -0.153 0.000 1.064 136 K CA -0.042 56.131 56.287 -0.190 0.000 0.947 136 K CB 0.930 33.232 32.500 -0.330 0.000 1.007 136 K HN 0.518 nan 8.250 nan 0.000 0.478 137 V N 3.067 122.974 119.914 -0.013 0.000 2.971 137 V HA 0.601 4.722 4.120 0.000 0.000 0.309 137 V C -1.161 175.102 176.094 0.281 0.000 1.130 137 V CA -0.248 62.089 62.300 0.062 0.000 0.964 137 V CB 2.351 34.186 31.823 0.020 0.000 1.029 137 V HN 0.983 nan 8.190 nan 0.000 0.427 138 T N 2.547 117.249 114.554 0.247 0.000 2.754 138 T HA 0.796 5.146 4.350 0.000 0.000 0.296 138 T C -0.766 174.107 174.700 0.289 0.000 1.205 138 T CA 0.347 62.678 62.100 0.385 0.000 1.009 138 T CB 1.933 71.077 68.868 0.459 0.000 1.368 138 T HN 1.273 nan 8.240 nan 0.000 0.509 139 T N -0.924 113.840 114.554 0.349 0.000 2.901 139 T HA 0.800 5.150 4.350 0.000 0.000 0.293 139 T C -1.340 173.487 174.700 0.211 0.000 1.084 139 T CA -0.686 61.587 62.100 0.287 0.000 1.008 139 T CB 1.499 70.621 68.868 0.425 0.000 1.170 139 T HN 0.494 nan 8.240 nan 0.000 0.509 140 V N 1.410 121.399 119.914 0.125 0.000 2.623 140 V HA 0.534 4.655 4.120 0.000 0.000 0.304 140 V C -0.486 175.631 176.094 0.038 0.000 1.054 140 V CA -0.826 61.516 62.300 0.071 0.000 0.882 140 V CB 1.905 33.742 31.823 0.024 0.000 1.002 140 V HN 0.937 nan 8.190 nan 0.000 0.424 141 V N 5.693 125.634 119.914 0.044 0.000 2.472 141 V HA 0.508 4.628 4.120 0.000 0.000 0.290 141 V C -0.264 175.820 176.094 -0.018 0.000 1.037 141 V CA -0.545 61.758 62.300 0.005 0.000 0.908 141 V CB 1.793 33.628 31.823 0.021 0.000 0.985 141 V HN 0.580 nan 8.190 nan 0.000 0.454 142 I N 4.993 125.537 120.570 -0.044 0.000 2.339 142 I HA 0.436 4.606 4.170 0.000 0.000 0.290 142 I C -0.143 175.929 176.117 -0.076 0.000 0.994 142 I CA -0.563 60.707 61.300 -0.050 0.000 1.191 142 I CB 1.479 39.455 38.000 -0.039 0.000 1.343 142 I HN 0.808 nan 8.210 nan 0.000 0.458 143 D N 4.241 124.603 120.400 -0.064 0.000 2.992 143 D HA 0.021 4.661 4.640 0.000 0.000 0.372 143 D C 0.427 176.675 176.300 -0.086 0.000 1.374 143 D CA -0.317 53.639 54.000 -0.074 0.000 0.769 143 D CB 0.080 40.879 40.800 -0.002 0.000 1.215 143 D HN 0.480 nan 8.370 nan 0.000 0.473 144 D N -1.055 119.284 120.400 -0.102 0.000 2.317 144 D HA -0.142 4.498 4.640 0.000 0.000 0.211 144 D C 0.147 176.379 176.300 -0.113 0.000 0.966 144 D CA 0.000 53.930 54.000 -0.117 0.000 0.876 144 D CB -0.045 40.693 40.800 -0.103 0.000 0.927 144 D HN 0.170 nan 8.370 nan 0.000 0.519 145 D N 1.438 121.768 120.400 -0.117 0.000 2.363 145 D HA -0.035 4.606 4.640 0.000 0.000 0.263 145 D C 1.548 177.761 176.300 -0.146 0.000 1.258 145 D CA -0.171 53.761 54.000 -0.112 0.000 0.907 145 D CB 1.415 42.155 40.800 -0.099 0.000 1.107 145 D HN -0.002 nan 8.370 nan 0.000 0.495 146 V N 2.566 122.406 119.914 -0.124 0.000 3.573 146 V HA 0.123 4.244 4.120 0.000 0.000 0.270 146 V C 1.779 177.792 176.094 -0.135 0.000 1.221 146 V CA 1.041 63.255 62.300 -0.143 0.000 1.163 146 V CB -0.373 31.403 31.823 -0.077 0.000 0.847 146 V HN 0.471 nan 8.190 nan 0.000 0.468 147 A N 1.366 124.110 122.820 -0.126 0.000 1.873 147 A HA 0.282 4.602 4.320 0.000 0.000 0.215 147 A C 1.293 178.836 177.584 -0.068 0.000 1.186 147 A CA 1.858 53.834 52.037 -0.102 0.000 0.616 147 A CB -0.438 18.478 19.000 -0.139 0.000 0.823 147 A HN 1.477 nan 8.150 nan 0.000 0.442 148 V N -2.900 116.967 119.914 -0.077 0.000 2.760 148 V HA 0.639 4.759 4.120 0.000 0.000 0.309 148 V C -0.850 175.201 176.094 -0.070 0.000 1.077 148 V CA -1.085 61.184 62.300 -0.051 0.000 0.910 148 V CB 1.783 33.594 31.823 -0.020 0.000 1.008 148 V HN 0.272 nan 8.190 nan 0.000 0.424 149 K N 2.845 123.216 120.400 -0.049 0.000 2.235 149 K HA 0.456 4.776 4.320 0.000 0.000 0.266 149 K C -0.898 175.700 176.600 -0.003 0.000 0.980 149 K CA -0.166 56.101 56.287 -0.032 0.000 0.849 149 K CB 0.781 33.281 32.500 -0.000 0.000 1.098 149 K HN 0.987 nan 8.250 nan 0.000 0.445 150 D N 1.530 121.931 120.400 0.003 0.000 2.778 150 D HA -0.146 4.494 4.640 0.000 0.000 0.246 150 D C -0.604 175.694 176.300 -0.003 0.000 1.107 150 D CA 0.719 54.721 54.000 0.004 0.000 0.732 150 D CB -1.122 39.683 40.800 0.007 0.000 1.055 150 D HN 0.419 nan 8.370 nan 0.000 0.429 151 S N -0.516 115.189 115.700 0.009 0.000 2.600 151 S HA 0.265 4.735 4.470 0.000 0.000 0.265 151 S C 1.529 176.117 174.600 -0.020 0.000 1.325 151 S CA -0.553 57.660 58.200 0.022 0.000 1.002 151 S CB 1.029 64.278 63.200 0.081 0.000 0.921 151 S HN 0.327 nan 8.310 nan 0.000 0.554 152 L N 2.940 124.101 121.223 -0.103 0.000 2.089 152 L HA -0.124 4.217 4.340 0.000 0.000 0.213 152 L C 0.623 177.246 176.870 -0.411 0.000 1.079 152 L CA 2.038 56.674 54.840 -0.341 0.000 0.758 152 L CB -0.493 41.196 42.059 -0.617 0.000 0.891 152 L HN 0.823 nan 8.230 nan 0.000 0.433 153 Y N -1.584 118.754 120.300 0.063 0.000 2.720 153 Y HA 0.418 4.969 4.550 0.000 0.000 0.277 153 Y C 0.060 176.041 175.900 0.134 0.000 1.144 153 Y CA -0.547 57.602 58.100 0.082 0.000 1.221 153 Y CB 0.104 38.596 38.460 0.053 0.000 1.163 153 Y HN -0.109 nan 8.280 nan 0.000 0.537 154 T N 0.763 115.415 114.554 0.164 0.000 2.993 154 T HA 0.634 4.984 4.350 0.000 0.000 0.312 154 T C -0.685 174.025 174.700 0.016 0.000 1.115 154 T CA -0.798 61.341 62.100 0.065 0.000 1.027 154 T CB 1.631 70.486 68.868 -0.022 0.000 1.116 154 T HN 0.153 nan 8.240 nan 0.000 0.464 155 A N 2.258 125.078 122.820 -0.000 0.000 2.294 155 A HA 0.827 5.148 4.320 0.000 0.000 0.316 155 A C 1.045 178.634 177.584 0.007 0.000 1.359 155 A CA 0.526 52.564 52.037 0.002 0.000 0.956 155 A CB -0.775 18.223 19.000 -0.004 0.000 1.155 155 A HN 1.671 nan 8.150 nan 0.000 0.544 156 G N 2.368 111.186 108.800 0.031 0.000 2.464 156 G HA2 -0.119 3.841 3.960 0.000 0.000 0.216 156 G HA3 -0.119 3.841 3.960 0.000 0.000 0.216 156 G C -0.247 174.663 174.900 0.017 0.000 1.186 156 G CA -0.446 44.706 45.100 0.086 0.000 1.010 156 G HN 0.889 nan 8.290 nan 0.000 0.585 157 R N 0.511 121.010 120.500 -0.002 0.000 2.540 157 R HA 0.583 4.923 4.340 0.000 0.000 0.287 157 R C 0.529 176.728 176.300 -0.169 0.000 0.980 157 R CA -0.763 55.261 56.100 -0.127 0.000 0.966 157 R CB 1.194 31.341 30.300 -0.254 0.000 1.106 157 R HN 0.540 nan 8.270 nan 0.000 0.480 158 R N 0.136 120.517 120.500 -0.198 0.000 2.641 158 R HA 0.179 4.519 4.340 0.000 0.000 0.269 158 R C 0.392 176.521 176.300 -0.286 0.000 1.074 158 R CA -0.181 55.715 56.100 -0.341 0.000 1.133 158 R CB 0.618 30.840 30.300 -0.129 0.000 1.029 158 R HN 0.676 nan 8.270 nan 0.000 0.488 159 G N 1.098 109.652 108.800 -0.410 0.000 2.319 159 G HA2 0.445 4.406 3.960 0.000 0.000 0.308 159 G HA3 0.445 4.406 3.960 0.000 0.000 0.308 159 G C 0.044 174.953 174.900 0.015 0.000 1.117 159 G CA -0.461 44.551 45.100 -0.146 0.000 0.903 159 G HN 0.457 nan 8.290 nan 0.000 0.436 160 V N 0.338 120.240 119.914 -0.019 0.000 5.994 160 V HA 0.822 4.942 4.120 0.000 0.000 0.290 160 V C 1.935 178.011 176.094 -0.030 0.000 1.597 160 V CA 0.282 62.566 62.300 -0.028 0.000 0.696 160 V CB 0.544 32.344 31.823 -0.039 0.000 1.436 160 V HN 0.808 nan 8.190 nan 0.000 0.409 161 A N 0.055 122.863 122.820 -0.020 0.000 2.070 161 A HA -0.143 4.177 4.320 0.000 0.000 0.220 161 A C 1.789 179.368 177.584 -0.008 0.000 1.159 161 A CA 2.302 54.341 52.037 0.003 0.000 0.656 161 A CB -1.424 17.602 19.000 0.044 0.000 0.800 161 A HN 0.929 nan 8.150 nan 0.000 0.453 162 N N -0.149 118.539 118.700 -0.020 0.000 2.443 162 N HA -0.097 4.643 4.740 0.000 0.000 0.184 162 N C 1.461 176.953 175.510 -0.030 0.000 1.037 162 N CA 1.656 54.688 53.050 -0.029 0.000 0.896 162 N CB -0.455 38.003 38.487 -0.048 0.000 0.959 162 N HN 0.420 nan 8.380 nan 0.000 0.442 163 T N -0.797 113.744 114.554 -0.022 0.000 2.737 163 T HA -0.117 4.233 4.350 0.000 0.000 0.269 163 T C 1.891 176.566 174.700 -0.042 0.000 1.040 163 T CA 1.312 63.409 62.100 -0.005 0.000 1.142 163 T CB -0.310 68.586 68.868 0.048 0.000 0.861 163 T HN 0.030 nan 8.240 nan 0.000 0.456 164 V N 1.540 121.396 119.914 -0.098 0.000 2.295 164 V HA -0.120 4.001 4.120 0.000 0.000 0.246 164 V C 2.495 178.488 176.094 -0.169 0.000 1.049 164 V CA 1.451 63.591 62.300 -0.268 0.000 1.024 164 V CB -0.712 30.935 31.823 -0.293 0.000 0.648 164 V HN 0.464 nan 8.190 nan 0.000 0.447 165 L N -0.684 120.517 121.223 -0.035 0.000 2.046 165 L HA -0.185 4.156 4.340 0.000 0.000 0.208 165 L C 2.404 179.324 176.870 0.083 0.000 1.077 165 L CA 1.724 56.623 54.840 0.098 0.000 0.747 165 L CB -0.582 41.502 42.059 0.041 0.000 0.896 165 L HN 0.275 nan 8.230 nan 0.000 0.432 166 I N -0.201 120.378 120.570 0.015 0.000 2.315 166 I HA -0.251 3.920 4.170 0.000 0.000 0.248 166 I C 2.463 178.580 176.117 -0.000 0.000 1.117 166 I CA 1.207 62.515 61.300 0.012 0.000 1.404 166 I CB -0.238 37.758 38.000 -0.006 0.000 1.071 166 I HN 0.293 nan 8.210 nan 0.000 0.419 167 E N 0.697 120.876 120.200 -0.034 0.000 2.085 167 E HA -0.297 4.053 4.350 0.000 0.000 0.194 167 E C 2.054 178.612 176.600 -0.069 0.000 0.994 167 E CA 1.282 57.653 56.400 -0.048 0.000 0.801 167 E CB -0.031 29.623 29.700 -0.077 0.000 0.743 167 E HN 0.207 nan 8.360 nan 0.000 0.453 168 K N 1.292 121.639 120.400 -0.088 0.000 2.057 168 K HA -0.103 4.218 4.320 0.000 0.000 0.206 168 K C 1.863 178.440 176.600 -0.039 0.000 1.050 168 K CA 1.124 57.336 56.287 -0.125 0.000 0.935 168 K CB -0.306 32.088 32.500 -0.177 0.000 0.715 168 K HN 0.067 nan 8.250 nan 0.000 0.439 169 L N -0.125 121.137 121.223 0.065 0.000 2.044 169 L HA -0.097 4.243 4.340 0.000 0.000 0.205 169 L C 2.291 179.183 176.870 0.036 0.000 1.075 169 L CA 0.819 55.715 54.840 0.093 0.000 0.747 169 L CB -0.447 41.695 42.059 0.139 0.000 0.903 169 L HN -0.051 nan 8.230 nan 0.000 0.435 170 V N 0.248 120.173 119.914 0.018 0.000 2.427 170 V HA -0.166 3.954 4.120 0.000 0.000 0.248 170 V C 2.628 178.718 176.094 -0.008 0.000 1.051 170 V CA 1.827 64.130 62.300 0.006 0.000 1.048 170 V CB -1.256 30.569 31.823 0.003 0.000 0.666 170 V HN 0.567 nan 8.190 nan 0.000 0.456 171 G N -0.069 108.717 108.800 -0.024 0.000 2.440 171 G HA2 -0.247 3.714 3.960 0.000 0.000 0.218 171 G HA3 -0.247 3.714 3.960 0.000 0.000 0.218 171 G C 1.761 176.633 174.900 -0.047 0.000 1.154 171 G CA 1.114 46.189 45.100 -0.042 0.000 0.767 171 G HN 0.606 nan 8.290 nan 0.000 0.552 172 A N 1.036 123.827 122.820 -0.049 0.000 1.930 172 A HA 0.317 4.637 4.320 0.000 0.000 0.217 172 A C 2.808 180.384 177.584 -0.014 0.000 1.175 172 A CA 2.167 54.180 52.037 -0.041 0.000 0.627 172 A CB -0.717 18.268 19.000 -0.025 0.000 0.815 172 A HN 0.773 nan 8.150 nan 0.000 0.443 173 A N -0.100 122.719 122.820 -0.002 0.000 1.898 173 A HA 0.187 4.507 4.320 0.000 0.000 0.216 173 A C 2.501 180.084 177.584 -0.001 0.000 1.181 173 A CA 1.999 54.038 52.037 0.005 0.000 0.620 173 A CB -0.992 18.014 19.000 0.009 0.000 0.819 173 A HN 1.016 nan 8.150 nan 0.000 0.442 174 A N -0.159 122.657 122.820 -0.006 0.000 1.902 174 A HA -0.153 4.167 4.320 0.000 0.000 0.217 174 A C 1.970 179.548 177.584 -0.009 0.000 1.181 174 A CA 2.151 54.184 52.037 -0.008 0.000 0.623 174 A CB -0.490 18.504 19.000 -0.010 0.000 0.818 174 A HN 0.549 nan 8.150 nan 0.000 0.443 175 E N 0.259 120.451 120.200 -0.014 0.000 2.153 175 E HA -0.199 4.151 4.350 0.000 0.000 0.194 175 E C 2.055 178.651 176.600 -0.006 0.000 0.988 175 E CA 1.529 57.921 56.400 -0.013 0.000 0.811 175 E CB -0.299 29.386 29.700 -0.024 0.000 0.746 175 E HN 0.587 nan 8.360 nan 0.000 0.466 176 R N -0.956 119.542 120.500 -0.004 0.000 2.189 176 R HA -0.048 4.292 4.340 0.000 0.000 0.223 176 R C 0.921 177.223 176.300 0.003 0.000 1.092 176 R CA 1.255 57.357 56.100 0.003 0.000 0.989 176 R CB -0.092 30.212 30.300 0.006 0.000 0.876 176 R HN 0.320 nan 8.270 nan 0.000 0.457 177 G N 0.434 109.234 108.800 0.000 0.000 2.154 177 G HA2 -0.180 3.780 3.960 0.000 0.000 0.186 177 G HA3 -0.180 3.780 3.960 0.000 0.000 0.186 177 G C -0.846 174.055 174.900 0.001 0.000 1.000 177 G CA -0.048 45.052 45.100 0.000 0.000 0.664 177 G HN 0.388 nan 8.290 nan 0.000 0.513 178 D N 1.509 121.910 120.400 0.002 0.000 2.423 178 D HA 0.463 5.103 4.640 0.000 0.000 0.238 178 D C 1.384 177.686 176.300 0.003 0.000 1.142 178 D CA 0.846 54.849 54.000 0.004 0.000 0.884 178 D CB 1.125 41.929 40.800 0.006 0.000 1.199 178 D HN 0.567 nan 8.370 nan 0.000 0.438 179 S N 1.259 116.963 115.700 0.007 0.000 2.596 179 S HA 0.010 4.480 4.470 0.000 0.000 0.260 179 S C 1.190 175.796 174.600 0.009 0.000 1.336 179 S CA -0.762 57.443 58.200 0.008 0.000 0.993 179 S CB 0.619 63.830 63.200 0.019 0.000 0.923 179 S HN 0.414 nan 8.310 nan 0.000 0.567 180 L N 0.811 122.037 121.223 0.004 0.000 2.012 180 L HA -0.088 4.253 4.340 0.000 0.000 0.210 180 L C 1.812 178.710 176.870 0.046 0.000 1.073 180 L CA 2.152 56.996 54.840 0.008 0.000 0.748 180 L CB -1.261 40.774 42.059 -0.039 0.000 0.891 180 L HN 0.765 nan 8.230 nan 0.000 0.431 181 D N -0.244 120.202 120.400 0.077 0.000 2.117 181 D HA -0.146 4.494 4.640 0.000 0.000 0.197 181 D C 2.196 178.510 176.300 0.023 0.000 0.987 181 D CA 1.535 55.581 54.000 0.077 0.000 0.829 181 D CB -0.232 40.620 40.800 0.088 0.000 0.961 181 D HN 0.517 nan 8.370 nan 0.000 0.460 182 A N 0.107 122.938 122.820 0.019 0.000 1.898 182 A HA -0.160 4.160 4.320 0.000 0.000 0.216 182 A C 2.506 180.090 177.584 0.001 0.000 1.181 182 A CA 1.171 53.212 52.037 0.005 0.000 0.620 182 A CB -0.854 18.151 19.000 0.008 0.000 0.819 182 A HN 0.345 nan 8.150 nan 0.000 0.442 183 C N -1.087 118.217 119.300 0.006 0.000 2.446 183 C HA 0.108 4.568 4.460 0.000 0.000 0.277 183 C C 3.317 178.307 174.990 0.000 0.000 1.275 183 C CA 0.709 59.730 59.018 0.004 0.000 1.727 183 C CB -1.256 26.488 27.740 0.006 0.000 2.010 183 C HN 0.699 nan 8.230 nan 0.000 0.486 184 A N 0.675 123.497 122.820 0.003 0.000 1.873 184 A HA -0.196 4.124 4.320 0.000 0.000 0.215 184 A C 1.990 179.544 177.584 -0.050 0.000 1.186 184 A CA 1.678 53.709 52.037 -0.011 0.000 0.616 184 A CB -0.611 18.391 19.000 0.003 0.000 0.823 184 A HN 0.690 nan 8.150 nan 0.000 0.442 185 E N -0.733 119.432 120.200 -0.059 0.000 2.110 185 E HA -0.196 4.154 4.350 0.000 0.000 0.193 185 E C 1.934 178.506 176.600 -0.047 0.000 0.988 185 E CA 1.246 57.602 56.400 -0.074 0.000 0.804 185 E CB -0.256 29.406 29.700 -0.064 0.000 0.745 185 E HN 0.536 nan 8.360 nan 0.000 0.458 186 L N 0.508 121.715 121.223 -0.027 0.000 2.056 186 L HA -0.023 4.317 4.340 0.000 0.000 0.207 186 L C 2.172 179.033 176.870 -0.016 0.000 1.078 186 L CA 2.219 57.050 54.840 -0.015 0.000 0.749 186 L CB -0.854 41.204 42.059 -0.001 0.000 0.901 186 L HN 0.074 nan 8.230 nan 0.000 0.433 187 G N -0.641 108.150 108.800 -0.016 0.000 2.418 187 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 187 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 187 G C 1.741 176.626 174.900 -0.025 0.000 1.158 187 G CA 0.829 45.921 45.100 -0.014 0.000 0.771 187 G HN 0.423 nan 8.290 nan 0.000 0.545 188 R N 0.101 120.578 120.500 -0.037 0.000 2.092 188 R HA 0.054 4.394 4.340 0.000 0.000 0.231 188 R C 2.504 178.777 176.300 -0.044 0.000 1.119 188 R CA 1.176 57.250 56.100 -0.044 0.000 0.970 188 R CB -0.222 30.034 30.300 -0.074 0.000 0.864 188 R HN 0.324 nan 8.270 nan 0.000 0.440 189 K N 1.356 121.731 120.400 -0.042 0.000 2.026 189 K HA -0.120 4.201 4.320 0.000 0.000 0.208 189 K C 2.026 178.604 176.600 -0.037 0.000 1.048 189 K CA 1.215 57.480 56.287 -0.037 0.000 0.929 189 K CB -0.060 32.423 32.500 -0.029 0.000 0.713 189 K HN 0.110 nan 8.250 nan 0.000 0.439 190 L N 1.132 122.336 121.223 -0.031 0.000 2.083 190 L HA -0.197 4.143 4.340 0.000 0.000 0.209 190 L C 2.356 179.191 176.870 -0.059 0.000 1.083 190 L CA 1.322 56.142 54.840 -0.034 0.000 0.752 190 L CB -0.638 41.411 42.059 -0.017 0.000 0.899 190 L HN 0.351 nan 8.230 nan 0.000 0.433 191 N N 0.482 119.148 118.700 -0.056 0.000 2.149 191 N HA -0.202 4.538 4.740 0.000 0.000 0.188 191 N C 1.500 176.949 175.510 -0.101 0.000 1.019 191 N CA 1.275 54.283 53.050 -0.070 0.000 0.857 191 N CB -0.068 38.391 38.487 -0.046 0.000 0.997 191 N HN 0.198 nan 8.380 nan 0.000 0.426 192 N N 0.062 118.711 118.700 -0.084 0.000 2.515 192 N HA -0.015 4.725 4.740 0.000 0.000 0.185 192 N C 0.338 175.772 175.510 -0.127 0.000 1.109 192 N CA 0.535 53.529 53.050 -0.092 0.000 0.903 192 N CB 0.201 38.649 38.487 -0.064 0.000 0.969 192 N HN 0.572 nan 8.380 nan 0.000 0.450 193 Q N -0.949 118.766 119.800 -0.142 0.000 2.189 193 Q HA 0.279 4.620 4.340 0.000 0.000 0.223 193 Q C 0.349 176.240 176.000 -0.182 0.000 0.828 193 Q CA -0.250 55.496 55.803 -0.096 0.000 0.967 193 Q CB 1.491 30.216 28.738 -0.022 0.000 1.139 193 Q HN 0.069 nan 8.270 nan 0.000 0.497 194 G N 0.216 108.797 108.800 -0.366 0.000 2.452 194 G HA2 0.555 4.515 3.960 0.000 0.000 0.324 194 G HA3 0.555 4.515 3.960 0.000 0.000 0.324 194 G C -1.157 173.438 174.900 -0.508 0.000 1.214 194 G CA -0.242 44.695 45.100 -0.272 0.000 0.947 194 G HN 0.141 nan 8.290 nan 0.000 0.478 195 H N 0.529 119.573 119.070 -0.043 0.000 2.856 195 H HA 0.543 5.100 4.556 0.000 0.000 0.355 195 H C -0.915 174.381 175.328 -0.052 0.000 1.079 195 H CA -0.583 55.431 56.048 -0.057 0.000 1.240 195 H CB 2.323 32.045 29.762 -0.068 0.000 1.701 195 H HN 0.451 nan 8.280 nan 0.000 0.527 196 S N 2.331 118.051 115.700 0.033 0.000 2.599 196 S HA 0.653 5.123 4.470 0.000 0.000 0.287 196 S C -0.565 174.007 174.600 -0.045 0.000 1.105 196 S CA -0.729 57.471 58.200 0.000 0.000 0.899 196 S CB 2.452 65.640 63.200 -0.020 0.000 1.100 196 S HN 0.587 nan 8.310 nan 0.000 0.482 197 I N 0.744 121.276 120.570 -0.063 0.000 2.775 197 I HA 0.681 4.852 4.170 0.000 0.000 0.295 197 I C -0.646 175.364 176.117 -0.178 0.000 1.287 197 I CA -0.229 60.980 61.300 -0.151 0.000 1.029 197 I CB 1.809 39.687 38.000 -0.204 0.000 1.282 197 I HN 0.811 nan 8.210 nan 0.000 0.426 198 G N 6.022 114.675 108.800 -0.245 0.000 2.498 198 G HA2 0.754 4.714 3.960 0.000 0.000 0.312 198 G HA3 0.754 4.714 3.960 0.000 0.000 0.312 198 G C -1.527 173.154 174.900 -0.365 0.000 1.230 198 G CA -0.624 44.316 45.100 -0.265 0.000 0.968 198 G HN 0.711 nan 8.290 nan 0.000 0.481 199 I N -1.765 118.564 120.570 -0.403 0.000 2.828 199 I HA 0.927 5.098 4.170 0.000 0.000 0.302 199 I C -0.265 175.715 176.117 -0.227 0.000 1.101 199 I CA -1.522 59.587 61.300 -0.319 0.000 1.031 199 I CB 2.314 40.129 38.000 -0.310 0.000 1.231 199 I HN 0.781 nan 8.210 nan 0.000 0.427 200 A N 5.113 127.869 122.820 -0.105 0.000 2.386 200 A HA 0.787 5.107 4.320 0.000 0.000 0.311 200 A C -0.052 177.515 177.584 -0.027 0.000 1.068 200 A CA -0.629 51.374 52.037 -0.056 0.000 0.743 200 A CB 1.372 20.357 19.000 -0.025 0.000 1.258 200 A HN 0.941 nan 8.150 nan 0.000 0.429 201 L N 1.366 122.566 121.223 -0.038 0.000 2.515 201 L HA 0.369 4.709 4.340 0.000 0.000 0.223 201 L C 1.065 177.916 176.870 -0.031 0.000 1.079 201 L CA 0.750 55.555 54.840 -0.059 0.000 0.857 201 L CB 0.531 42.505 42.059 -0.143 0.000 1.050 201 L HN 0.843 nan 8.230 nan 0.000 0.476 202 G N -0.332 108.460 108.800 -0.014 0.000 2.768 202 G HA2 0.569 4.529 3.960 0.000 0.000 0.297 202 G HA3 0.569 4.529 3.960 0.000 0.000 0.297 202 G C -0.889 174.020 174.900 0.016 0.000 1.430 202 G CA -0.051 45.050 45.100 0.002 0.000 1.030 202 G HN 0.025 nan 8.290 nan 0.000 0.553 203 A N 0.293 123.130 122.820 0.028 0.000 2.387 203 A HA 0.527 4.847 4.320 0.000 0.000 0.251 203 A C 1.370 178.986 177.584 0.052 0.000 1.113 203 A CA 0.444 52.509 52.037 0.047 0.000 0.794 203 A CB -0.484 18.549 19.000 0.056 0.000 1.069 203 A HN 1.663 nan 8.150 nan 0.000 0.506 219 A N 0.040 122.878 122.820 0.030 0.000 2.641 219 A HA 0.457 4.777 4.320 0.000 0.000 0.228 219 A C 0.580 178.184 177.584 0.033 0.000 1.049 219 A CA 1.254 53.309 52.037 0.031 0.000 0.779 219 A CB -1.076 17.945 19.000 0.034 0.000 0.947 219 A HN 2.781 nan 8.150 nan 0.000 0.498 220 D N 0.200 120.618 120.400 0.031 0.000 2.341 220 D HA 0.571 5.211 4.640 0.000 0.000 0.245 220 D C 1.129 177.459 176.300 0.049 0.000 1.106 220 D CA 1.035 55.054 54.000 0.031 0.000 0.905 220 D CB -0.180 40.635 40.800 0.026 0.000 1.202 220 D HN 2.327 nan 8.370 nan 0.000 0.426 221 N N -1.704 117.029 118.700 0.055 0.000 2.782 221 N HA 0.243 4.983 4.740 0.000 0.000 0.251 221 N C 0.280 175.876 175.510 0.142 0.000 1.101 221 N CA 2.426 55.544 53.050 0.113 0.000 0.764 221 N CB -2.282 36.277 38.487 0.120 0.000 1.122 221 N HN 1.802 nan 8.380 nan 0.000 0.561 222 E N -0.586 119.674 120.200 0.099 0.000 2.238 222 E HA 0.877 5.227 4.350 0.000 0.000 0.267 222 E C 0.087 176.747 176.600 0.100 0.000 0.887 222 E CA -0.226 56.236 56.400 0.104 0.000 0.769 222 E CB 1.024 30.766 29.700 0.071 0.000 1.187 222 E HN 1.685 nan 8.360 nan 0.000 0.416 223 M N -0.187 119.492 119.600 0.132 0.000 2.602 223 M HA 0.785 5.266 4.480 0.000 0.000 0.312 223 M C -0.481 175.892 176.300 0.122 0.000 1.181 223 M CA -0.827 54.548 55.300 0.125 0.000 0.910 223 M CB 2.366 35.083 32.600 0.196 0.000 1.723 223 M HN 0.364 nan 8.290 nan 0.000 0.459 224 E N 2.258 122.511 120.200 0.089 0.000 2.089 224 E HA 0.302 4.652 4.350 0.000 0.000 0.284 224 E C -2.051 174.612 176.600 0.104 0.000 1.023 224 E CA -0.258 56.194 56.400 0.086 0.000 0.819 224 E CB 0.488 30.213 29.700 0.042 0.000 1.076 224 E HN 0.557 nan 8.360 nan 0.000 0.396 225 F N 4.366 124.313 119.950 -0.004 0.000 2.404 225 F HA 0.467 4.994 4.527 0.000 0.000 0.358 225 F C 1.166 176.952 175.800 -0.022 0.000 1.120 225 F CA 0.492 58.482 58.000 -0.016 0.000 1.144 225 F CB 0.839 39.838 39.000 -0.001 0.000 1.133 225 F HN 0.631 nan 8.300 nan 0.000 0.495 226 G N 4.205 112.677 108.800 -0.546 0.000 2.165 226 G HA2 -0.198 3.763 3.960 0.000 0.000 0.226 226 G HA3 -0.198 3.763 3.960 0.000 0.000 0.226 226 G C -0.267 174.530 174.900 -0.171 0.000 1.035 226 G CA -0.061 44.811 45.100 -0.380 0.000 0.744 226 G HN 0.860 nan 8.290 nan 0.000 0.501 227 V N 0.210 120.036 119.914 -0.147 0.000 2.963 227 V HA 0.613 4.733 4.120 0.000 0.000 0.306 227 V C 1.355 177.410 176.094 -0.067 0.000 1.077 227 V CA 0.970 63.226 62.300 -0.072 0.000 1.124 227 V CB 1.310 33.096 31.823 -0.061 0.000 0.987 227 V HN 1.104 nan 8.190 nan 0.000 0.487 228 G N 3.702 112.487 108.800 -0.024 0.000 2.462 228 G HA2 0.429 4.389 3.960 0.000 0.000 0.319 228 G HA3 0.429 4.389 3.960 0.000 0.000 0.319 228 G C 0.673 175.514 174.900 -0.098 0.000 1.171 228 G CA -0.178 44.915 45.100 -0.013 0.000 0.920 228 G HN 1.095 nan 8.290 nan 0.000 0.499 229 I N -2.283 118.169 120.570 -0.197 0.000 2.830 229 I HA 0.052 4.222 4.170 0.000 0.000 0.263 229 I C 1.237 177.003 176.117 -0.586 0.000 1.230 229 I CA 0.759 61.856 61.300 -0.337 0.000 1.480 229 I CB -0.227 37.509 38.000 -0.441 0.000 1.095 229 I HN 0.426 nan 8.210 nan 0.000 0.455 230 H N 1.488 120.226 119.070 -0.554 0.000 2.517 230 H HA 0.418 4.974 4.556 0.000 0.000 0.282 230 H C 1.478 176.460 175.328 -0.577 0.000 1.023 230 H CA 0.484 55.849 56.048 -1.138 0.000 1.169 230 H CB 0.551 29.767 29.762 -0.909 0.000 1.454 230 H HN 0.535 nan 8.280 nan 0.000 0.556 231 G N 0.671 109.378 108.800 -0.156 0.000 2.157 231 G HA2 -0.296 3.664 3.960 0.000 0.000 0.239 231 G HA3 -0.296 3.664 3.960 0.000 0.000 0.239 231 G C -0.063 174.871 174.900 0.058 0.000 0.982 231 G CA -0.260 44.845 45.100 0.009 0.000 0.650 231 G HN 0.407 nan 8.290 nan 0.000 0.527 232 E N 1.438 121.685 120.200 0.078 0.000 2.437 232 E HA 0.393 4.744 4.350 0.000 0.000 0.263 232 E C -1.899 174.750 176.600 0.083 0.000 1.030 232 E CA -0.759 55.725 56.400 0.140 0.000 0.934 232 E CB 0.423 30.245 29.700 0.203 0.000 0.943 232 E HN 0.270 nan 8.360 nan 0.000 0.444 233 P HA 0.033 nan 4.420 nan 0.000 0.268 233 P C 0.011 177.334 177.300 0.039 0.000 1.208 233 P CA 0.124 63.256 63.100 0.053 0.000 0.777 233 P CB 0.746 32.475 31.700 0.049 0.000 0.875 234 G N 0.645 109.465 108.800 0.033 0.000 2.695 234 G HA2 0.257 4.217 3.960 0.000 0.000 0.213 234 G HA3 0.257 4.217 3.960 0.000 0.000 0.213 234 G C 0.958 175.889 174.900 0.051 0.000 1.406 234 G CA -0.666 44.447 45.100 0.021 0.000 1.049 234 G HN 0.380 nan 8.290 nan 0.000 0.573 235 I N 0.374 120.996 120.570 0.087 0.000 2.252 235 I HA 0.069 4.239 4.170 0.000 0.000 0.245 235 I C 0.654 176.838 176.117 0.112 0.000 1.102 235 I CA 1.686 63.059 61.300 0.121 0.000 1.385 235 I CB -0.171 37.969 38.000 0.234 0.000 1.064 235 I HN 0.672 nan 8.210 nan 0.000 0.414 236 D N -1.826 118.659 120.400 0.142 0.000 2.809 236 D HA 0.270 4.910 4.640 0.000 0.000 0.336 236 D C -0.647 175.720 176.300 0.112 0.000 1.367 236 D CA -0.872 53.187 54.000 0.098 0.000 0.815 236 D CB 0.718 41.558 40.800 0.067 0.000 1.381 236 D HN -0.178 nan 8.370 nan 0.000 0.471 237 R N -0.200 120.347 120.500 0.077 0.000 2.460 237 R HA 0.821 5.161 4.340 0.000 0.000 0.303 237 R C -0.146 176.190 176.300 0.059 0.000 0.968 237 R CA -0.873 55.274 56.100 0.078 0.000 0.889 237 R CB 2.095 32.431 30.300 0.060 0.000 1.123 237 R HN 0.676 nan 8.270 nan 0.000 0.455 238 R N 0.995 121.536 120.500 0.068 0.000 2.734 238 R HA 0.544 4.885 4.340 0.000 0.000 0.271 238 R C -3.127 173.212 176.300 0.065 0.000 1.021 238 R CA -2.191 53.929 56.100 0.033 0.000 0.893 238 R CB 1.176 31.458 30.300 -0.031 0.000 1.244 238 R HN 0.257 nan 8.270 nan 0.000 0.464 239 P HA 0.114 nan 4.420 nan 0.000 0.275 239 P C -1.303 176.072 177.300 0.125 0.000 1.227 239 P CA -0.301 62.848 63.100 0.083 0.000 0.781 239 P CB 0.304 32.029 31.700 0.041 0.000 0.906 240 F N 2.401 122.371 119.950 0.034 0.000 2.411 240 F HA 0.359 4.886 4.527 0.000 0.000 0.350 240 F C 1.282 177.106 175.800 0.040 0.000 1.114 240 F CA 0.292 58.322 58.000 0.049 0.000 1.135 240 F CB 1.265 40.304 39.000 0.065 0.000 1.120 240 F HN 0.287 nan 8.300 nan 0.000 0.495 241 S N 3.305 118.687 115.700 -0.531 0.000 2.566 241 S HA 0.302 4.772 4.470 0.000 0.000 0.234 241 S C 0.079 174.342 174.600 -0.562 0.000 1.075 241 S CA 0.616 58.595 58.200 -0.367 0.000 0.926 241 S CB -0.348 62.724 63.200 -0.214 0.000 0.811 241 S HN 0.930 nan 8.310 nan 0.000 0.518 242 S N -0.401 114.754 115.700 -0.907 0.000 2.595 242 S HA 0.491 4.961 4.470 0.000 0.000 0.270 242 S C 0.042 174.316 174.600 -0.543 0.000 1.145 242 S CA -0.409 57.415 58.200 -0.627 0.000 0.825 242 S CB 0.657 63.722 63.200 -0.225 0.000 1.107 242 S HN 0.198 nan 8.310 nan 0.000 0.461 243 L N 1.421 122.620 121.223 -0.041 0.000 2.017 243 L HA 0.033 4.374 4.340 0.000 0.000 0.208 243 L C 1.893 178.826 176.870 0.105 0.000 1.073 243 L CA 2.299 57.258 54.840 0.200 0.000 0.745 243 L CB -1.028 41.157 42.059 0.209 0.000 0.894 243 L HN 0.863 nan 8.230 nan 0.000 0.432 244 D N -1.076 119.341 120.400 0.028 0.000 2.123 244 D HA -0.238 4.402 4.640 0.000 0.000 0.196 244 D C 2.112 178.418 176.300 0.011 0.000 0.992 244 D CA 1.300 55.309 54.000 0.015 0.000 0.833 244 D CB -0.077 40.716 40.800 -0.012 0.000 0.954 244 D HN 0.372 nan 8.370 nan 0.000 0.455 245 Q N 0.370 120.144 119.800 -0.043 0.000 2.119 245 Q HA -0.073 4.267 4.340 0.000 0.000 0.201 245 Q C 1.926 177.932 176.000 0.010 0.000 0.972 245 Q CA 1.624 57.399 55.803 -0.047 0.000 0.847 245 Q CB -0.586 28.082 28.738 -0.116 0.000 0.903 245 Q HN 0.133 nan 8.270 nan 0.000 0.433 246 T N -0.269 114.308 114.554 0.037 0.000 2.708 246 T HA -0.098 4.252 4.350 0.000 0.000 0.266 246 T C 1.757 176.622 174.700 0.274 0.000 1.037 246 T CA 1.460 63.674 62.100 0.189 0.000 1.146 246 T CB -0.364 68.707 68.868 0.338 0.000 0.865 246 T HN 0.116 nan 8.240 nan 0.000 0.435 247 V N 2.129 122.208 119.914 0.275 0.000 2.343 247 V HA -0.181 3.939 4.120 0.000 0.000 0.247 247 V C 2.340 178.571 176.094 0.229 0.000 1.051 247 V CA 1.717 64.184 62.300 0.278 0.000 1.036 247 V CB -0.589 31.352 31.823 0.197 0.000 0.654 247 V HN 0.435 nan 8.190 nan 0.000 0.451 248 D N -0.117 120.374 120.400 0.153 0.000 2.117 248 D HA -0.167 4.474 4.640 0.000 0.000 0.197 248 D C 2.223 178.642 176.300 0.199 0.000 0.987 248 D CA 1.327 55.417 54.000 0.150 0.000 0.829 248 D CB -0.151 40.691 40.800 0.070 0.000 0.961 248 D HN 0.571 nan 8.370 nan 0.000 0.460 249 E N -0.090 120.212 120.200 0.169 0.000 2.072 249 E HA -0.103 4.247 4.350 0.000 0.000 0.191 249 E C 2.242 179.063 176.600 0.367 0.000 0.985 249 E CA 0.723 57.217 56.400 0.157 0.000 0.801 249 E CB -0.059 29.634 29.700 -0.012 0.000 0.750 249 E HN 0.275 nan 8.360 nan 0.000 0.452 250 M N -0.133 119.720 119.600 0.422 0.000 2.099 250 M HA -0.122 4.358 4.480 0.000 0.000 0.262 250 M C 2.176 178.615 176.300 0.232 0.000 1.067 250 M CA 1.247 56.738 55.300 0.317 0.000 1.124 250 M CB -0.267 32.458 32.600 0.208 0.000 1.353 250 M HN 0.096 nan 8.290 nan 0.000 0.410 251 F N 1.713 121.731 119.950 0.114 0.000 2.102 251 F HA -0.247 4.280 4.527 0.000 0.000 0.298 251 F C 1.837 177.663 175.800 0.044 0.000 1.105 251 F CA 1.832 59.869 58.000 0.061 0.000 1.239 251 F CB -0.326 38.700 39.000 0.043 0.000 0.991 251 F HN 0.123 nan 8.300 nan 0.000 0.474 252 D N -0.417 120.050 120.400 0.112 0.000 2.123 252 D HA -0.160 4.481 4.640 0.000 0.000 0.196 252 D C 2.313 178.571 176.300 -0.069 0.000 0.992 252 D CA 1.983 55.979 54.000 -0.006 0.000 0.833 252 D CB -0.786 40.058 40.800 0.074 0.000 0.954 252 D HN 0.286 nan 8.370 nan 0.000 0.455 253 T N 0.982 115.553 114.554 0.028 0.000 2.788 253 T HA -0.060 4.290 4.350 0.000 0.000 0.268 253 T C 2.198 176.851 174.700 -0.077 0.000 1.044 253 T CA 0.503 62.622 62.100 0.032 0.000 1.139 253 T CB -0.232 68.740 68.868 0.174 0.000 0.867 253 T HN 0.133 nan 8.240 nan 0.000 0.454 254 L N 0.386 121.521 121.223 -0.146 0.000 2.083 254 L HA -0.036 4.304 4.340 0.000 0.000 0.209 254 L C 2.462 179.136 176.870 -0.326 0.000 1.083 254 L CA 1.076 55.785 54.840 -0.217 0.000 0.752 254 L CB -0.562 41.354 42.059 -0.239 0.000 0.899 254 L HN 0.260 nan 8.230 nan 0.000 0.433 255 L N -0.450 120.525 121.223 -0.413 0.000 2.093 255 L HA -0.132 4.208 4.340 0.000 0.000 0.208 255 L C 2.377 179.122 176.870 -0.210 0.000 1.085 255 L CA 1.114 55.732 54.840 -0.370 0.000 0.755 255 L CB -0.301 41.516 42.059 -0.403 0.000 0.904 255 L HN 0.294 nan 8.230 nan 0.000 0.435 256 V N -4.728 115.099 119.914 -0.147 0.000 3.471 256 V HA 0.140 4.260 4.120 0.000 0.000 0.258 256 V C 1.231 177.293 176.094 -0.053 0.000 1.192 256 V CA 0.691 62.943 62.300 -0.079 0.000 1.116 256 V CB -0.207 31.588 31.823 -0.048 0.000 0.792 256 V HN 0.280 nan 8.190 nan 0.000 0.459 257 N N 1.493 120.156 118.700 -0.062 0.000 2.235 257 N HA 0.262 5.002 4.740 0.000 0.000 0.209 257 N C 1.656 177.154 175.510 -0.021 0.000 1.122 257 N CA 0.849 53.877 53.050 -0.037 0.000 0.845 257 N CB 0.600 39.059 38.487 -0.045 0.000 1.004 257 N HN 0.567 nan 8.380 nan 0.000 0.499 258 G N -0.426 108.350 108.800 -0.040 0.000 2.408 258 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 258 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 258 G C 0.725 175.696 174.900 0.118 0.000 1.150 258 G CA 0.242 45.352 45.100 0.016 0.000 0.776 258 G HN 0.341 nan 8.290 nan 0.000 0.542 259 S N -0.175 115.575 115.700 0.083 0.000 2.516 259 S HA 0.374 4.844 4.470 0.000 0.000 0.282 259 S C -1.160 173.576 174.600 0.226 0.000 1.286 259 S CA -0.402 57.873 58.200 0.124 0.000 1.066 259 S CB 0.189 63.458 63.200 0.115 0.000 0.884 259 S HN 0.303 nan 8.310 nan 0.000 0.491 260 Y N 4.233 124.525 120.300 -0.014 0.000 2.376 260 Y HA 0.371 4.921 4.550 0.000 0.000 0.321 260 Y C -1.533 174.291 175.900 -0.126 0.000 1.189 260 Y CA -0.983 57.114 58.100 -0.004 0.000 1.069 260 Y CB 0.912 39.361 38.460 -0.018 0.000 1.292 260 Y HN 0.861 nan 8.280 nan 0.000 0.430 261 H N 5.520 124.408 119.070 -0.304 0.000 2.529 261 H HA 0.870 5.426 4.556 0.000 0.000 0.348 261 H C -0.534 174.468 175.328 -0.544 0.000 1.079 261 H CA -0.720 55.128 56.048 -0.333 0.000 1.198 261 H CB 1.293 30.969 29.762 -0.143 0.000 1.521 261 H HN 0.637 nan 8.280 nan 0.000 0.514 262 R N 1.350 121.616 120.500 -0.390 0.000 2.712 262 R HA 0.361 4.701 4.340 0.000 0.000 0.272 262 R C -1.639 174.566 176.300 -0.160 0.000 1.032 262 R CA -0.747 55.158 56.100 -0.324 0.000 0.874 262 R CB -0.027 29.962 30.300 -0.520 0.000 1.256 262 R HN 0.522 nan 8.270 nan 0.000 0.468 263 T N 2.027 116.529 114.554 -0.087 0.000 2.806 263 T HA 0.588 4.938 4.350 0.000 0.000 0.290 263 T C -0.101 174.591 174.700 -0.014 0.000 0.966 263 T CA -0.463 61.618 62.100 -0.032 0.000 1.060 263 T CB 0.508 69.366 68.868 -0.016 0.000 0.927 263 T HN 0.306 nan 8.240 nan 0.000 0.485 264 L N 3.619 124.859 121.223 0.027 0.000 2.381 264 L HA 0.518 4.859 4.340 0.000 0.000 0.274 264 L C 0.379 177.325 176.870 0.128 0.000 0.988 264 L CA -0.997 53.879 54.840 0.060 0.000 0.824 264 L CB 1.784 43.884 42.059 0.068 0.000 1.263 264 L HN 0.415 nan 8.230 nan 0.000 0.410 265 R N 2.923 123.483 120.500 0.100 0.000 2.490 265 R HA 0.605 4.945 4.340 0.000 0.000 0.278 265 R C -0.942 175.575 176.300 0.361 0.000 1.069 265 R CA -0.369 55.823 56.100 0.153 0.000 1.080 265 R CB 1.118 31.441 30.300 0.039 0.000 1.030 265 R HN 0.454 nan 8.270 nan 0.000 0.491 266 F N -1.046 119.135 119.950 0.385 0.000 2.599 266 F HA 0.429 4.957 4.527 0.000 0.000 0.311 266 F C -0.992 175.107 175.800 0.499 0.000 1.076 266 F CA -1.710 56.560 58.000 0.451 0.000 0.937 266 F CB 1.082 40.221 39.000 0.232 0.000 1.282 266 F HN 0.512 nan 8.300 nan 0.000 0.460 267 W N 4.671 126.133 121.300 0.271 0.000 2.345 267 W HA 0.225 4.885 4.660 0.000 0.000 0.308 267 W C -0.955 175.533 176.519 -0.052 0.000 1.273 267 W CA -0.098 57.035 57.345 -0.354 0.000 1.243 267 W CB 1.121 30.264 29.460 -0.529 0.000 1.260 267 W HN 0.697 nan 8.180 nan 0.000 0.509 268 D N 6.423 126.307 120.400 -0.860 0.000 2.396 268 D HA -0.033 4.607 4.640 0.000 0.000 0.225 268 D C 0.642 176.401 176.300 -0.902 0.000 1.121 268 D CA -0.378 53.263 54.000 -0.599 0.000 0.853 268 D CB 0.520 40.983 40.800 -0.562 0.000 1.043 268 D HN 0.479 nan 8.370 nan 0.000 0.500 269 Y N 2.284 122.381 120.300 -0.338 0.000 2.516 269 Y HA 0.045 4.595 4.550 0.000 0.000 0.291 269 Y C 1.830 177.730 175.900 0.002 0.000 1.131 269 Y CA 0.462 58.514 58.100 -0.079 0.000 1.281 269 Y CB -0.371 38.256 38.460 0.278 0.000 1.013 269 Y HN 0.319 nan 8.280 nan 0.000 0.554 270 Q N 0.649 120.200 119.800 -0.416 0.000 2.083 270 Q HA -0.131 4.209 4.340 0.000 0.000 0.198 270 Q C 1.911 177.817 176.000 -0.156 0.000 0.969 270 Q CA 1.706 57.388 55.803 -0.201 0.000 0.838 270 Q CB -0.109 28.459 28.738 -0.284 0.000 0.900 270 Q HN 0.687 nan 8.270 nan 0.000 0.436 271 Q N -0.791 118.830 119.800 -0.299 0.000 2.402 271 Q HA 0.121 4.461 4.340 0.000 0.000 0.206 271 Q C 0.559 176.333 176.000 -0.376 0.000 0.919 271 Q CA 0.403 56.034 55.803 -0.287 0.000 0.923 271 Q CB 0.793 29.344 28.738 -0.313 0.000 1.048 271 Q HN 0.465 nan 8.270 nan 0.000 0.515 272 G N 2.239 110.663 108.800 -0.626 0.000 2.272 272 G HA2 -0.262 3.698 3.960 0.000 0.000 0.280 272 G HA3 -0.262 3.698 3.960 0.000 0.000 0.280 272 G C -0.079 174.110 174.900 -1.184 0.000 1.067 272 G CA 0.473 45.001 45.100 -0.954 0.000 0.902 272 G HN 0.417 nan 8.290 nan 0.000 0.500 273 S N -1.959 112.752 115.700 -1.649 0.000 2.596 273 S HA 0.692 5.162 4.470 0.000 0.000 0.270 273 S C -0.570 173.337 174.600 -1.155 0.000 1.155 273 S CA -1.204 56.318 58.200 -1.131 0.000 0.827 273 S CB 1.179 64.079 63.200 -0.500 0.000 1.130 273 S HN 0.661 nan 8.310 nan 0.000 0.467 274 W N 1.107 122.218 121.300 -0.316 0.000 2.238 274 W HA 0.565 5.225 4.660 0.000 0.000 0.321 274 W C 0.495 176.803 176.519 -0.352 0.000 1.293 274 W CA 0.184 57.415 57.345 -0.189 0.000 1.204 274 W CB 0.783 30.258 29.460 0.024 0.000 1.167 274 W HN 0.726 nan 8.180 nan 0.000 0.553 275 Q N 2.990 122.596 119.800 -0.324 0.000 2.333 275 Q HA 0.187 4.527 4.340 0.000 0.000 0.265 275 Q C -0.591 175.252 176.000 -0.261 0.000 0.989 275 Q CA -0.353 55.172 55.803 -0.464 0.000 0.842 275 Q CB 1.006 29.151 28.738 -0.987 0.000 1.262 275 Q HN 0.370 nan 8.270 nan 0.000 0.451 276 E N 3.045 123.188 120.200 -0.095 0.000 2.223 276 E HA 0.117 4.467 4.350 0.000 0.000 0.282 276 E C -0.799 175.819 176.600 0.029 0.000 1.046 276 E CA -0.081 56.312 56.400 -0.013 0.000 0.857 276 E CB 1.137 30.832 29.700 -0.008 0.000 1.055 276 E HN 0.520 nan 8.360 nan 0.000 0.409 277 E N 3.301 123.559 120.200 0.098 0.000 2.218 277 E HA 0.121 4.471 4.350 0.000 0.000 0.263 277 E C -1.031 175.615 176.600 0.077 0.000 0.879 277 E CA -0.542 55.943 56.400 0.142 0.000 0.762 277 E CB 1.272 31.157 29.700 0.309 0.000 1.166 277 E HN 0.344 nan 8.360 nan 0.000 0.415 278 Q N 2.282 122.110 119.800 0.046 0.000 2.332 278 Q HA 0.136 4.477 4.340 0.000 0.000 0.263 278 Q C -0.715 175.287 176.000 0.004 0.000 0.979 278 Q CA 0.244 56.057 55.803 0.016 0.000 0.885 278 Q CB 0.961 29.714 28.738 0.024 0.000 1.218 278 Q HN 0.336 nan 8.270 nan 0.000 0.405 279 Q N 1.363 121.137 119.800 -0.043 0.000 2.347 279 Q HA 0.462 4.802 4.340 0.000 0.000 0.271 279 Q C -1.224 174.678 176.000 -0.162 0.000 1.064 279 Q CA -0.359 55.400 55.803 -0.073 0.000 0.800 279 Q CB 2.597 31.297 28.738 -0.064 0.000 1.304 279 Q HN 0.563 nan 8.270 nan 0.000 0.438 280 T N 2.158 116.604 114.554 -0.181 0.000 2.841 280 T HA 0.535 4.885 4.350 0.000 0.000 0.283 280 T C -0.516 174.052 174.700 -0.219 0.000 1.000 280 T CA -0.734 61.159 62.100 -0.344 0.000 0.977 280 T CB 1.429 70.110 68.868 -0.311 0.000 0.979 280 T HN 0.200 nan 8.240 nan 0.000 0.446 281 K N 2.645 122.919 120.400 -0.209 0.000 2.221 281 K HA 0.483 4.803 4.320 0.000 0.000 0.258 281 K C -0.353 176.231 176.600 -0.027 0.000 0.944 281 K CA -1.128 55.130 56.287 -0.050 0.000 0.823 281 K CB 1.534 34.073 32.500 0.065 0.000 1.113 281 K HN 0.367 nan 8.250 nan 0.000 0.431 282 Q N 2.400 122.217 119.800 0.029 0.000 2.214 282 Q HA 0.369 4.710 4.340 0.000 0.000 0.251 282 Q C -2.239 173.804 176.000 0.071 0.000 0.936 282 Q CA -2.103 53.722 55.803 0.037 0.000 0.894 282 Q CB 1.051 29.804 28.738 0.025 0.000 1.252 282 Q HN 0.436 nan 8.270 nan 0.000 0.448 283 P HA 0.113 nan 4.420 nan 0.000 0.272 283 P C -0.200 177.022 177.300 -0.130 0.000 1.230 283 P CA -0.240 62.814 63.100 -0.077 0.000 0.788 283 P CB 0.773 32.433 31.700 -0.067 0.000 0.949 284 L N 1.681 122.726 121.223 -0.296 0.000 2.485 284 L HA 0.081 4.421 4.340 0.000 0.000 0.275 284 L C 1.079 177.871 176.870 -0.130 0.000 1.207 284 L CA 0.692 55.397 54.840 -0.226 0.000 0.855 284 L CB -0.210 41.654 42.059 -0.325 0.000 1.114 284 L HN 0.416 nan 8.230 nan 0.000 0.485 285 Q N 1.100 120.860 119.800 -0.067 0.000 2.456 285 Q HA 0.272 4.613 4.340 0.000 0.000 0.284 285 Q C -0.915 175.078 176.000 -0.013 0.000 1.061 285 Q CA -0.802 54.978 55.803 -0.037 0.000 0.799 285 Q CB 2.216 30.939 28.738 -0.024 0.000 1.445 285 Q HN 0.601 nan 8.270 nan 0.000 0.411 286 S N -0.313 115.386 115.700 -0.002 0.000 2.563 286 S HA 0.269 4.739 4.470 0.000 0.000 0.294 286 S C 1.047 175.650 174.600 0.004 0.000 1.279 286 S CA 1.698 59.903 58.200 0.008 0.000 1.069 286 S CB -0.289 62.917 63.200 0.009 0.000 0.828 286 S HN 0.935 nan 8.310 nan 0.000 0.497 287 G N 4.040 112.844 108.800 0.006 0.000 2.232 287 G HA2 -0.176 3.785 3.960 0.000 0.000 0.226 287 G HA3 -0.176 3.785 3.960 0.000 0.000 0.226 287 G C -0.306 174.595 174.900 0.003 0.000 0.996 287 G CA 0.055 45.157 45.100 0.003 0.000 0.626 287 G HN 0.704 nan 8.290 nan 0.000 0.509 288 D N 1.142 121.544 120.400 0.003 0.000 2.382 288 D HA 0.522 5.162 4.640 0.000 0.000 0.245 288 D C 0.908 177.209 176.300 0.003 0.000 1.120 288 D CA 0.139 54.140 54.000 0.003 0.000 0.890 288 D CB 0.607 41.408 40.800 0.001 0.000 1.201 288 D HN 0.434 nan 8.370 nan 0.000 0.433 289 R N 0.685 121.184 120.500 -0.003 0.000 2.407 289 R HA 0.606 4.946 4.340 0.000 0.000 0.303 289 R C -0.294 175.994 176.300 -0.020 0.000 0.981 289 R CA -0.916 55.177 56.100 -0.012 0.000 0.905 289 R CB 1.495 31.786 30.300 -0.015 0.000 1.099 289 R HN 0.267 nan 8.270 nan 0.000 0.459 290 V N -0.239 119.657 119.914 -0.030 0.000 3.102 290 V HA 0.643 4.763 4.120 0.000 0.000 0.312 290 V C -0.359 175.673 176.094 -0.104 0.000 1.135 290 V CA -1.118 61.154 62.300 -0.046 0.000 1.022 290 V CB 2.049 33.870 31.823 -0.005 0.000 1.056 290 V HN 0.626 nan 8.190 nan 0.000 0.436 291 I N 2.138 122.609 120.570 -0.164 0.000 2.377 291 I HA 0.757 4.927 4.170 0.000 0.000 0.293 291 I C 0.386 176.403 176.117 -0.166 0.000 0.987 291 I CA -0.601 60.523 61.300 -0.292 0.000 1.185 291 I CB 1.751 39.416 38.000 -0.559 0.000 1.341 291 I HN 0.984 nan 8.210 nan 0.000 0.455 292 A N 6.962 129.724 122.820 -0.097 0.000 2.318 292 A HA 0.744 5.065 4.320 0.000 0.000 0.324 292 A C -1.111 176.480 177.584 0.011 0.000 1.170 292 A CA -0.461 51.592 52.037 0.026 0.000 0.810 292 A CB 1.258 20.367 19.000 0.180 0.000 1.198 292 A HN 0.585 nan 8.150 nan 0.000 0.484 293 L N 3.594 124.841 121.223 0.039 0.000 2.343 293 L HA 0.646 4.986 4.340 0.000 0.000 0.278 293 L C -1.214 175.729 176.870 0.122 0.000 0.996 293 L CA -0.270 54.601 54.840 0.052 0.000 0.831 293 L CB 1.667 43.741 42.059 0.024 0.000 1.232 293 L HN 0.340 nan 8.230 nan 0.000 0.413 294 V N 5.219 125.213 119.914 0.132 0.000 2.333 294 V HA 0.446 4.567 4.120 0.000 0.000 0.274 294 V C -0.235 175.954 176.094 0.159 0.000 1.028 294 V CA -0.430 61.962 62.300 0.153 0.000 0.851 294 V CB 1.032 32.923 31.823 0.113 0.000 1.000 294 V HN 0.872 nan 8.190 nan 0.000 0.456 295 N N 4.316 123.139 118.700 0.204 0.000 2.372 295 N HA 0.231 4.971 4.740 0.000 0.000 0.285 295 N C -0.393 175.230 175.510 0.189 0.000 1.008 295 N CA -0.419 52.757 53.050 0.210 0.000 0.880 295 N CB 1.317 39.928 38.487 0.206 0.000 1.239 295 N HN 0.714 nan 8.380 nan 0.000 0.484 296 N N 3.604 122.373 118.700 0.115 0.000 2.442 296 N HA 0.044 4.784 4.740 0.000 0.000 0.265 296 N C 0.299 175.865 175.510 0.093 0.000 1.138 296 N CA -0.544 52.565 53.050 0.099 0.000 0.956 296 N CB 0.543 39.038 38.487 0.014 0.000 1.067 296 N HN 0.463 nan 8.380 nan 0.000 0.474 297 L N 3.453 124.742 121.223 0.110 0.000 2.478 297 L HA 0.223 4.563 4.340 0.000 0.000 0.223 297 L C 1.682 178.592 176.870 0.067 0.000 1.140 297 L CA 0.954 55.840 54.840 0.078 0.000 0.842 297 L CB -0.432 41.658 42.059 0.053 0.000 0.953 297 L HN 0.954 nan 8.230 nan 0.000 0.452 298 G N -2.238 106.596 108.800 0.056 0.000 4.366 298 G HA2 0.068 4.028 3.960 0.000 0.000 0.194 298 G HA3 0.068 4.028 3.960 0.000 0.000 0.194 298 G C 0.646 175.560 174.900 0.023 0.000 1.275 298 G CA 0.174 45.297 45.100 0.037 0.000 0.847 298 G HN 0.195 nan 8.290 nan 0.000 0.299 299 A N 0.933 123.772 122.820 0.031 0.000 2.606 299 A HA 0.646 4.967 4.320 0.000 0.000 0.290 299 A C 0.489 178.088 177.584 0.025 0.000 1.174 299 A CA 0.698 52.747 52.037 0.020 0.000 0.958 299 A CB 0.116 19.125 19.000 0.015 0.000 1.194 299 A HN 0.316 nan 8.150 nan 0.000 0.526 300 T N 3.563 118.142 114.554 0.041 0.000 2.780 300 T HA 0.430 4.780 4.350 0.000 0.000 0.294 300 T C -2.640 172.065 174.700 0.007 0.000 0.949 300 T CA -0.773 61.353 62.100 0.043 0.000 1.074 300 T CB 0.949 69.874 68.868 0.095 0.000 0.910 300 T HN 0.155 nan 8.240 nan 0.000 0.501 301 P HA 0.083 nan 4.420 nan 0.000 0.268 301 P C 0.919 178.207 177.300 -0.020 0.000 1.205 301 P CA -0.513 62.586 63.100 -0.001 0.000 0.771 301 P CB 0.507 32.214 31.700 0.012 0.000 0.858 302 L N 3.587 124.797 121.223 -0.020 0.000 2.079 302 L HA -0.241 4.099 4.340 0.000 0.000 0.210 302 L C 2.141 179.014 176.870 0.006 0.000 1.081 302 L CA 2.453 57.259 54.840 -0.056 0.000 0.752 302 L CB -1.412 40.638 42.059 -0.016 0.000 0.896 302 L HN 0.442 nan 8.230 nan 0.000 0.433 303 S N -1.145 114.607 115.700 0.087 0.000 2.365 303 S HA -0.278 4.192 4.470 0.000 0.000 0.225 303 S C 1.810 176.467 174.600 0.094 0.000 1.039 303 S CA 1.553 59.839 58.200 0.143 0.000 1.033 303 S CB -0.863 62.390 63.200 0.089 0.000 0.887 303 S HN 0.659 nan 8.310 nan 0.000 0.447 304 E N 1.359 121.570 120.200 0.019 0.000 2.110 304 E HA -0.010 4.340 4.350 0.000 0.000 0.193 304 E C 2.125 178.652 176.600 -0.121 0.000 0.988 304 E CA 1.181 57.562 56.400 -0.031 0.000 0.804 304 E CB -0.408 29.270 29.700 -0.037 0.000 0.745 304 E HN 0.524 nan 8.360 nan 0.000 0.458 305 L N -0.175 120.945 121.223 -0.171 0.000 2.131 305 L HA -0.185 4.155 4.340 0.000 0.000 0.210 305 L C 2.165 178.935 176.870 -0.167 0.000 1.092 305 L CA 1.182 55.866 54.840 -0.259 0.000 0.759 305 L CB -0.483 41.401 42.059 -0.290 0.000 0.903 305 L HN 0.211 nan 8.230 nan 0.000 0.435 306 Y N 0.103 120.397 120.300 -0.011 0.000 2.293 306 Y HA -0.141 4.409 4.550 0.000 0.000 0.291 306 Y C 2.623 178.555 175.900 0.053 0.000 1.137 306 Y CA 0.775 58.902 58.100 0.045 0.000 1.202 306 Y CB -0.447 38.031 38.460 0.030 0.000 0.990 306 Y HN 0.160 nan 8.280 nan 0.000 0.537 307 G N -0.502 108.387 108.800 0.148 0.000 2.418 307 G HA2 -0.232 3.729 3.960 0.000 0.000 0.217 307 G HA3 -0.232 3.729 3.960 0.000 0.000 0.217 307 G C 1.724 176.640 174.900 0.027 0.000 1.158 307 G CA 1.253 46.397 45.100 0.073 0.000 0.771 307 G HN 0.246 nan 8.290 nan 0.000 0.545 308 V N -0.145 119.740 119.914 -0.048 0.000 2.287 308 V HA -0.228 3.892 4.120 0.000 0.000 0.248 308 V C 2.304 178.410 176.094 0.021 0.000 1.053 308 V CA 1.886 64.135 62.300 -0.085 0.000 1.027 308 V CB -0.689 30.930 31.823 -0.340 0.000 0.646 308 V HN 0.474 nan 8.190 nan 0.000 0.447 309 Y N 1.573 121.852 120.300 -0.034 0.000 2.181 309 Y HA -0.265 4.285 4.550 0.000 0.000 0.288 309 Y C 2.477 178.385 175.900 0.013 0.000 1.146 309 Y CA 2.050 60.157 58.100 0.011 0.000 1.164 309 Y CB -0.481 38.016 38.460 0.060 0.000 0.982 309 Y HN 0.381 nan 8.280 nan 0.000 0.515 310 N N 0.117 118.834 118.700 0.028 0.000 2.069 310 N HA -0.237 4.503 4.740 0.000 0.000 0.191 310 N C 1.984 177.406 175.510 -0.147 0.000 1.031 310 N CA 1.624 54.635 53.050 -0.066 0.000 0.852 310 N CB -0.284 38.210 38.487 0.011 0.000 1.018 310 N HN 0.160 nan 8.380 nan 0.000 0.423 311 R N 0.211 120.648 120.500 -0.105 0.000 2.075 311 R HA 0.022 4.362 4.340 0.000 0.000 0.232 311 R C 2.031 178.205 176.300 -0.209 0.000 1.126 311 R CA 0.875 56.901 56.100 -0.122 0.000 0.963 311 R CB -1.100 29.165 30.300 -0.059 0.000 0.858 311 R HN 0.387 nan 8.270 nan 0.000 0.435 312 L N 0.636 121.731 121.223 -0.214 0.000 2.042 312 L HA -0.164 4.176 4.340 0.000 0.000 0.210 312 L C 2.096 178.730 176.870 -0.393 0.000 1.076 312 L CA 2.678 57.350 54.840 -0.279 0.000 0.749 312 L CB -1.174 40.794 42.059 -0.151 0.000 0.893 312 L HN 0.531 nan 8.230 nan 0.000 0.432 313 T N -4.939 109.333 114.554 -0.470 0.000 2.746 313 T HA -0.197 4.153 4.350 0.000 0.000 0.267 313 T C 1.812 176.341 174.700 -0.284 0.000 1.039 313 T CA 1.856 63.716 62.100 -0.399 0.000 1.142 313 T CB -1.240 67.379 68.868 -0.416 0.000 0.866 313 T HN 0.391 nan 8.240 nan 0.000 0.444 314 T N 1.900 116.297 114.554 -0.261 0.000 2.652 314 T HA -0.088 4.262 4.350 0.000 0.000 0.267 314 T C 2.256 176.796 174.700 -0.267 0.000 1.039 314 T CA 1.241 63.214 62.100 -0.211 0.000 1.153 314 T CB -0.233 68.534 68.868 -0.168 0.000 0.863 314 T HN 0.275 nan 8.240 nan 0.000 0.428 315 R N 0.671 120.918 120.500 -0.422 0.000 2.081 315 R HA 0.027 4.367 4.340 0.000 0.000 0.235 315 R C 2.764 178.673 176.300 -0.653 0.000 1.131 315 R CA 0.816 56.508 56.100 -0.679 0.000 0.960 315 R CB -1.619 27.924 30.300 -1.262 0.000 0.856 315 R HN 0.425 nan 8.270 nan 0.000 0.436 316 C N 0.773 119.751 119.300 -0.536 0.000 2.432 316 C HA -0.113 4.347 4.460 0.000 0.000 0.277 316 C C 2.834 177.778 174.990 -0.076 0.000 1.249 316 C CA 0.834 59.761 59.018 -0.152 0.000 1.725 316 C CB -0.841 26.847 27.740 -0.087 0.000 2.028 316 C HN 0.555 nan 8.230 nan 0.000 0.477 317 Q N 0.291 120.019 119.800 -0.121 0.000 2.096 317 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 317 Q C 2.188 178.157 176.000 -0.051 0.000 0.982 317 Q CA 1.742 57.501 55.803 -0.074 0.000 0.850 317 Q CB -0.179 28.508 28.738 -0.085 0.000 0.901 317 Q HN 0.700 nan 8.270 nan 0.000 0.422 318 Q N -0.695 119.062 119.800 -0.072 0.000 2.170 318 Q HA -0.090 4.251 4.340 0.000 0.000 0.203 318 Q C 1.675 177.683 176.000 0.012 0.000 0.976 318 Q CA 1.200 56.981 55.803 -0.036 0.000 0.858 318 Q CB 0.003 28.710 28.738 -0.052 0.000 0.907 318 Q HN 0.438 nan 8.270 nan 0.000 0.433 319 A N -0.225 122.625 122.820 0.051 0.000 2.251 319 A HA 0.330 4.651 4.320 0.000 0.000 0.209 319 A C 1.406 179.032 177.584 0.071 0.000 1.187 319 A CA 0.662 52.768 52.037 0.114 0.000 0.823 319 A CB -0.120 19.058 19.000 0.297 0.000 0.846 319 A HN 0.423 nan 8.150 nan 0.000 0.486 320 G N -1.006 107.817 108.800 0.039 0.000 2.136 320 G HA2 -0.190 3.770 3.960 0.000 0.000 0.242 320 G HA3 -0.190 3.770 3.960 0.000 0.000 0.242 320 G C -0.061 174.855 174.900 0.026 0.000 0.989 320 G CA 0.266 45.380 45.100 0.023 0.000 0.682 320 G HN 0.433 nan 8.290 nan 0.000 0.522 321 L N 1.106 122.355 121.223 0.042 0.000 2.289 321 L HA 0.512 4.852 4.340 0.000 0.000 0.285 321 L C 0.284 177.162 176.870 0.015 0.000 1.049 321 L CA -0.533 54.331 54.840 0.041 0.000 0.804 321 L CB 1.716 43.830 42.059 0.091 0.000 1.195 321 L HN 0.074 nan 8.230 nan 0.000 0.428 322 T N 4.485 119.042 114.554 0.005 0.000 2.738 322 T HA 0.444 4.794 4.350 0.000 0.000 0.298 322 T C 0.259 174.954 174.700 -0.008 0.000 0.962 322 T CA -0.287 61.809 62.100 -0.006 0.000 0.972 322 T CB 0.381 69.245 68.868 -0.007 0.000 0.928 322 T HN 0.277 nan 8.240 nan 0.000 0.474 323 I N 3.842 124.407 120.570 -0.009 0.000 2.436 323 I HA 0.112 4.282 4.170 0.000 0.000 0.289 323 I C 1.417 177.528 176.117 -0.009 0.000 1.083 323 I CA -0.181 61.119 61.300 -0.000 0.000 1.372 323 I CB 0.823 38.842 38.000 0.033 0.000 1.408 323 I HN 0.641 nan 8.210 nan 0.000 0.516 324 E N 5.819 125.992 120.200 -0.046 0.000 2.216 324 E HA 0.157 4.508 4.350 0.000 0.000 0.192 324 E C 0.342 176.891 176.600 -0.085 0.000 0.973 324 E CA 0.592 56.957 56.400 -0.058 0.000 0.851 324 E CB 0.533 30.190 29.700 -0.072 0.000 0.804 324 E HN 0.514 nan 8.360 nan 0.000 0.477 325 R N 0.724 121.129 120.500 -0.159 0.000 2.739 325 R HA 0.391 4.731 4.340 0.000 0.000 0.271 325 R C -0.655 175.524 176.300 -0.202 0.000 1.010 325 R CA -0.706 55.270 56.100 -0.208 0.000 0.897 325 R CB 1.385 31.400 30.300 -0.476 0.000 1.236 325 R HN 0.144 nan 8.270 nan 0.000 0.466 326 N N -0.475 118.140 118.700 -0.143 0.000 2.525 326 N HA 0.616 5.356 4.740 0.000 0.000 0.270 326 N C -1.647 173.819 175.510 -0.074 0.000 1.321 326 N CA -0.847 52.125 53.050 -0.130 0.000 0.797 326 N CB 1.400 39.774 38.487 -0.188 0.000 1.529 326 N HN 0.287 nan 8.380 nan 0.000 0.491 327 L N 0.529 121.716 121.223 -0.059 0.000 2.410 327 L HA 0.654 4.994 4.340 0.000 0.000 0.270 327 L C -1.555 175.330 176.870 0.025 0.000 0.983 327 L CA -0.652 54.190 54.840 0.003 0.000 0.822 327 L CB 1.627 43.644 42.059 -0.071 0.000 1.285 327 L HN 0.778 nan 8.230 nan 0.000 0.409 328 I N 3.757 124.388 120.570 0.102 0.000 2.500 328 I HA 0.798 4.968 4.170 0.000 0.000 0.286 328 I C 0.199 176.395 176.117 0.132 0.000 1.063 328 I CA -0.219 61.092 61.300 0.018 0.000 1.062 328 I CB 1.736 39.562 38.000 -0.291 0.000 1.223 328 I HN 0.691 nan 8.210 nan 0.000 0.435 329 G N 4.106 112.993 108.800 0.145 0.000 2.333 329 G HA2 0.491 4.451 3.960 0.000 0.000 0.288 329 G HA3 0.491 4.451 3.960 0.000 0.000 0.288 329 G C -1.871 172.878 174.900 -0.251 0.000 1.286 329 G CA -0.201 44.831 45.100 -0.113 0.000 0.865 329 G HN 0.681 nan 8.290 nan 0.000 0.506 330 A N -0.296 122.231 122.820 -0.487 0.000 2.478 330 A HA 0.723 5.043 4.320 0.000 0.000 0.327 330 A C -0.125 177.171 177.584 -0.480 0.000 1.431 330 A CA -0.291 51.558 52.037 -0.314 0.000 1.014 330 A CB -0.276 18.609 19.000 -0.191 0.000 1.143 330 A HN 0.766 nan 8.150 nan 0.000 0.532 331 Y N 0.783 121.151 120.300 0.113 0.000 2.483 331 Y HA 0.228 4.778 4.550 0.000 0.000 0.258 331 Y C 0.922 176.934 175.900 0.187 0.000 1.083 331 Y CA -0.072 58.145 58.100 0.193 0.000 1.283 331 Y CB 1.142 39.728 38.460 0.210 0.000 1.178 331 Y HN 0.637 nan 8.280 nan 0.000 0.515 332 C N 2.379 121.812 119.300 0.222 0.000 2.919 332 C HA 0.555 5.015 4.460 0.000 0.000 0.337 332 C C 0.150 175.200 174.990 0.100 0.000 1.039 332 C CA -0.378 58.720 59.018 0.133 0.000 1.373 332 C CB -1.187 26.599 27.740 0.078 0.000 1.843 332 C HN 0.447 nan 8.230 nan 0.000 0.493 333 T N 1.204 115.836 114.554 0.130 0.000 2.893 333 T HA 0.728 5.078 4.350 0.000 0.000 0.279 333 T C 0.011 174.849 174.700 0.230 0.000 0.991 333 T CA -0.549 61.630 62.100 0.132 0.000 0.950 333 T CB 1.683 70.602 68.868 0.086 0.000 1.223 333 T HN 0.822 nan 8.240 nan 0.000 0.585 334 S N 0.517 116.330 115.700 0.188 0.000 2.312 334 S HA 0.490 4.960 4.470 0.000 0.000 0.173 334 S C 0.366 175.106 174.600 0.233 0.000 1.488 334 S CA -0.703 57.664 58.200 0.278 0.000 1.239 334 S CB -1.467 61.827 63.200 0.156 0.000 1.215 334 S HN 0.859 nan 8.310 nan 0.000 0.438 335 L N 1.625 122.940 121.223 0.154 0.000 5.518 335 L HA -0.311 4.029 4.340 0.000 0.000 0.053 335 L C 0.897 177.787 176.870 0.033 0.000 2.611 335 L CA 1.891 56.745 54.840 0.023 0.000 1.669 335 L CB -0.638 41.393 42.059 -0.046 0.000 2.768 335 L HN 0.714 nan 8.230 nan 0.000 0.930 336 D N -0.179 120.236 120.400 0.025 0.000 2.615 336 D HA 0.185 4.825 4.640 0.000 0.000 0.236 336 D C 0.422 176.742 176.300 0.033 0.000 1.233 336 D CA -0.164 53.848 54.000 0.020 0.000 0.829 336 D CB 0.036 40.837 40.800 0.002 0.000 1.024 336 D HN 0.448 nan 8.370 nan 0.000 0.490 337 M N 0.880 120.513 119.600 0.055 0.000 2.251 337 M HA 0.048 4.528 4.480 0.000 0.000 0.343 337 M C -0.643 175.680 176.300 0.039 0.000 1.245 337 M CA 0.598 55.929 55.300 0.052 0.000 1.061 337 M CB 0.548 33.187 32.600 0.065 0.000 1.723 337 M HN -0.163 nan 8.290 nan 0.000 0.449 338 T N 4.892 119.462 114.554 0.027 0.000 2.727 338 T HA 0.658 5.008 4.350 0.000 0.000 0.298 338 T C 0.085 174.803 174.700 0.030 0.000 0.942 338 T CA 0.099 62.214 62.100 0.026 0.000 0.997 338 T CB 0.507 69.376 68.868 0.002 0.000 0.917 338 T HN 0.934 nan 8.240 nan 0.000 0.487 339 G N 2.590 111.436 108.800 0.077 0.000 2.315 339 G HA2 0.529 4.489 3.960 0.000 0.000 0.294 339 G HA3 0.529 4.489 3.960 0.000 0.000 0.294 339 G C -1.965 173.041 174.900 0.178 0.000 1.300 339 G CA -0.896 44.240 45.100 0.061 0.000 0.843 339 G HN 0.688 nan 8.290 nan 0.000 0.527 340 F N -1.160 118.803 119.950 0.022 0.000 2.713 340 F HA 0.884 5.411 4.527 0.000 0.000 0.311 340 F C -0.263 175.552 175.800 0.024 0.000 1.141 340 F CA -0.702 57.315 58.000 0.028 0.000 0.939 340 F CB 1.492 40.516 39.000 0.040 0.000 1.325 340 F HN 1.112 nan 8.300 nan 0.000 0.453 341 S N 0.907 116.732 115.700 0.208 0.000 2.599 341 S HA 0.880 5.350 4.470 0.000 0.000 0.294 341 S C -1.318 173.420 174.600 0.231 0.000 1.094 341 S CA -0.750 57.507 58.200 0.095 0.000 0.931 341 S CB 2.016 65.231 63.200 0.026 0.000 1.093 341 S HN 0.778 nan 8.310 nan 0.000 0.488 342 I N 1.360 122.026 120.570 0.159 0.000 2.465 342 I HA 0.445 4.615 4.170 0.000 0.000 0.291 342 I C -0.655 175.528 176.117 0.110 0.000 1.014 342 I CA -0.331 61.077 61.300 0.180 0.000 1.093 342 I CB 2.484 40.617 38.000 0.221 0.000 1.267 342 I HN 0.669 nan 8.210 nan 0.000 0.431 343 T N 6.992 121.607 114.554 0.101 0.000 2.824 343 T HA 0.636 4.986 4.350 0.000 0.000 0.282 343 T C -0.550 174.192 174.700 0.070 0.000 0.993 343 T CA -0.496 61.644 62.100 0.067 0.000 0.967 343 T CB 1.373 70.264 68.868 0.038 0.000 0.960 343 T HN 0.259 nan 8.240 nan 0.000 0.441 344 L N 3.691 124.963 121.223 0.081 0.000 2.356 344 L HA 0.649 4.989 4.340 0.000 0.000 0.277 344 L C -1.159 175.765 176.870 0.089 0.000 0.996 344 L CA -1.101 53.785 54.840 0.075 0.000 0.822 344 L CB 1.825 43.935 42.059 0.085 0.000 1.256 344 L HN 0.371 nan 8.230 nan 0.000 0.413 345 L N 4.321 125.555 121.223 0.019 0.000 2.343 345 L HA 0.433 4.773 4.340 0.000 0.000 0.278 345 L C -0.123 176.743 176.870 -0.006 0.000 0.996 345 L CA -0.283 54.557 54.840 0.001 0.000 0.831 345 L CB 1.422 43.445 42.059 -0.061 0.000 1.232 345 L HN 0.466 nan 8.230 nan 0.000 0.413 346 K N 4.490 124.910 120.400 0.034 0.000 2.401 346 K HA 0.534 4.854 4.320 0.000 0.000 0.278 346 K C -0.749 175.846 176.600 -0.009 0.000 1.018 346 K CA -0.161 56.137 56.287 0.018 0.000 0.981 346 K CB 0.608 33.135 32.500 0.046 0.000 0.933 346 K HN 0.628 nan 8.250 nan 0.000 0.477 347 V N 0.075 119.978 119.914 -0.019 0.000 3.181 347 V HA 0.606 4.726 4.120 0.000 0.000 0.308 347 V C -1.283 174.806 176.094 -0.009 0.000 1.214 347 V CA -0.921 61.367 62.300 -0.020 0.000 1.053 347 V CB 1.923 33.719 31.823 -0.046 0.000 1.069 347 V HN 0.993 nan 8.190 nan 0.000 0.441 348 D N -1.089 119.312 120.400 0.001 0.000 2.758 348 D HA 0.444 5.084 4.640 0.000 0.000 0.279 348 D C 0.284 176.593 176.300 0.014 0.000 1.111 348 D CA -0.375 53.629 54.000 0.006 0.000 1.109 348 D CB 0.700 41.505 40.800 0.008 0.000 1.428 348 D HN 0.355 nan 8.370 nan 0.000 0.586 349 D N -0.565 119.844 120.400 0.016 0.000 2.123 349 D HA -0.125 4.515 4.640 0.000 0.000 0.196 349 D C 1.495 177.817 176.300 0.036 0.000 0.992 349 D CA 1.390 55.404 54.000 0.024 0.000 0.833 349 D CB -0.010 40.802 40.800 0.020 0.000 0.954 349 D HN 0.429 nan 8.370 nan 0.000 0.455 350 E N -0.176 120.043 120.200 0.032 0.000 2.077 350 E HA -0.104 4.246 4.350 0.000 0.000 0.193 350 E C 2.162 178.795 176.600 0.055 0.000 0.989 350 E CA 1.197 57.620 56.400 0.038 0.000 0.800 350 E CB -0.561 29.156 29.700 0.028 0.000 0.746 350 E HN 0.188 nan 8.360 nan 0.000 0.452 351 T N 0.719 115.305 114.554 0.053 0.000 2.821 351 T HA -0.040 4.311 4.350 0.000 0.000 0.267 351 T C 1.832 176.605 174.700 0.121 0.000 1.046 351 T CA 0.729 62.873 62.100 0.074 0.000 1.139 351 T CB -0.192 68.703 68.868 0.045 0.000 0.871 351 T HN 0.056 nan 8.240 nan 0.000 0.454 352 L N 0.715 121.995 121.223 0.095 0.000 2.141 352 L HA -0.026 4.314 4.340 0.000 0.000 0.209 352 L C 2.969 179.946 176.870 0.178 0.000 1.094 352 L CA 0.949 55.870 54.840 0.134 0.000 0.763 352 L CB -0.577 41.521 42.059 0.065 0.000 0.908 352 L HN 0.232 nan 8.230 nan 0.000 0.437 353 A N 0.066 122.958 122.820 0.121 0.000 1.933 353 A HA -0.139 4.181 4.320 0.000 0.000 0.218 353 A C 2.228 179.889 177.584 0.128 0.000 1.175 353 A CA 1.296 53.397 52.037 0.108 0.000 0.628 353 A CB -0.567 18.475 19.000 0.070 0.000 0.814 353 A HN 0.365 nan 8.150 nan 0.000 0.444 354 L N -1.823 119.483 121.223 0.138 0.000 2.156 354 L HA -0.158 4.182 4.340 0.000 0.000 0.208 354 L C 2.562 179.547 176.870 0.192 0.000 1.095 354 L CA 0.985 55.903 54.840 0.129 0.000 0.770 354 L CB -0.420 41.706 42.059 0.111 0.000 0.914 354 L HN 0.774 nan 8.230 nan 0.000 0.439 355 W N 1.634 122.984 121.300 0.083 0.000 2.379 355 W HA -0.198 4.462 4.660 0.000 0.000 0.307 355 W C 1.598 178.273 176.519 0.260 0.000 1.200 355 W CA 1.455 58.888 57.345 0.147 0.000 1.297 355 W CB 0.011 29.518 29.460 0.078 0.000 1.140 355 W HN 0.229 nan 8.180 nan 0.000 0.507 356 D N 0.912 121.463 120.400 0.252 0.000 2.348 356 D HA 0.022 4.662 4.640 0.000 0.000 0.216 356 D C 0.995 177.410 176.300 0.192 0.000 0.970 356 D CA 0.789 54.880 54.000 0.152 0.000 0.889 356 D CB -0.469 40.402 40.800 0.120 0.000 0.912 356 D HN -0.040 nan 8.370 nan 0.000 0.524 357 A N 1.716 124.616 122.820 0.133 0.000 2.466 357 A HA 0.263 4.583 4.320 0.000 0.000 0.238 357 A C -2.164 175.414 177.584 -0.009 0.000 1.074 357 A CA -0.832 51.240 52.037 0.059 0.000 0.774 357 A CB -0.202 18.805 19.000 0.012 0.000 1.015 357 A HN -0.065 nan 8.150 nan 0.000 0.498 358 P HA 0.232 nan 4.420 nan 0.000 0.267 358 P C -0.647 176.317 177.300 -0.559 0.000 1.200 358 P CA 0.205 63.136 63.100 -0.281 0.000 0.772 358 P CB 0.638 32.257 31.700 -0.135 0.000 0.855 359 V N 4.065 123.392 119.914 -0.978 0.000 2.851 359 V HA 0.410 4.530 4.120 0.000 0.000 0.307 359 V C -1.527 173.980 176.094 -0.978 0.000 1.129 359 V CA -0.448 61.313 62.300 -0.898 0.000 0.932 359 V CB 1.761 32.963 31.823 -1.035 0.000 1.024 359 V HN 0.539 nan 8.190 nan 0.000 0.426 360 H N 4.814 123.735 119.070 -0.248 0.000 2.917 360 H HA 0.542 5.098 4.556 0.000 0.000 0.279 360 H C -0.251 175.002 175.328 -0.124 0.000 1.211 360 H CA 0.174 56.126 56.048 -0.159 0.000 1.534 360 H CB 1.513 31.215 29.762 -0.101 0.000 1.581 360 H HN 0.875 nan 8.280 nan 0.000 0.510 361 T N -1.086 113.438 114.554 -0.050 0.000 2.883 361 T HA 0.305 4.655 4.350 0.000 0.000 0.296 361 T C -2.115 172.532 174.700 -0.087 0.000 1.117 361 T CA -2.151 59.913 62.100 -0.060 0.000 1.006 361 T CB 2.759 71.607 68.868 -0.033 0.000 1.191 361 T HN -0.072 nan 8.240 nan 0.000 0.508 362 P HA -0.042 nan 4.420 nan 0.000 0.216 362 P C 1.378 178.617 177.300 -0.102 0.000 1.153 362 P CA 1.754 64.689 63.100 -0.275 0.000 0.858 362 P CB -0.140 31.184 31.700 -0.626 0.000 0.789 363 A N -2.217 120.548 122.820 -0.091 0.000 2.095 363 A HA 0.191 4.511 4.320 0.000 0.000 0.212 363 A C 0.846 178.553 177.584 0.205 0.000 1.162 363 A CA 0.542 52.601 52.037 0.036 0.000 0.753 363 A CB -0.204 18.749 19.000 -0.079 0.000 0.840 363 A HN 0.105 nan 8.150 nan 0.000 0.468 364 L N 0.122 121.406 121.223 0.102 0.000 2.439 364 L HA 0.439 4.779 4.340 0.000 0.000 0.270 364 L C -1.242 175.494 176.870 -0.223 0.000 0.972 364 L CA -0.551 54.276 54.840 -0.022 0.000 0.836 364 L CB 2.057 43.996 42.059 -0.200 0.000 1.255 364 L HN 0.284 nan 8.230 nan 0.000 0.404 365 N N 3.289 121.913 118.700 -0.126 0.000 2.454 365 N HA 0.651 5.392 4.740 0.000 0.000 0.291 365 N C -1.794 173.756 175.510 0.067 0.000 1.079 365 N CA -0.474 52.498 53.050 -0.129 0.000 0.893 365 N CB 1.558 40.085 38.487 0.068 0.000 1.512 365 N HN 0.470 nan 8.380 nan 0.000 0.497 366 W N 2.291 123.488 121.300 -0.172 0.000 3.248 366 W HA 0.801 5.461 4.660 0.000 0.000 0.311 366 W C -0.543 175.873 176.519 -0.172 0.000 1.258 366 W CA -1.213 56.054 57.345 -0.129 0.000 1.191 366 W CB 0.258 29.640 29.460 -0.130 0.000 1.389 366 W HN 0.483 nan 8.180 nan 0.000 0.561 367 G N 1.214 110.158 108.800 0.240 0.000 2.705 367 G HA2 0.574 4.534 3.960 0.000 0.000 0.299 367 G HA3 0.574 4.534 3.960 0.000 0.000 0.299 367 G C -0.492 174.508 174.900 0.168 0.000 1.315 367 G CA -1.285 43.923 45.100 0.180 0.000 1.045 367 G HN 0.562 nan 8.290 nan 0.000 0.517 368 K N 0.000 120.474 120.400 0.123 0.000 2.780 368 K HA 0.000 4.320 4.320 0.000 0.000 0.191 368 K CA 0.000 56.344 56.287 0.095 0.000 0.838 368 K CB 0.000 32.543 32.500 0.072 0.000 1.064 368 K HN 0.000 nan 8.250 nan 0.000 0.543