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 1uoe_1_B DATA FIRST_RESID 20 DATA SEQUENCE QVLDEQLAGL 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 FSSLDNTVDE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 20 Q C 0.000 175.986 176.000 -0.024 0.000 1.003 20 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 20 Q CB 0.000 28.727 28.738 -0.019 0.000 1.108 21 V N 2.324 122.221 119.914 -0.029 0.000 2.407 21 V HA -0.142 3.978 4.120 0.000 0.000 0.248 21 V C 1.604 177.679 176.094 -0.031 0.000 1.055 21 V CA 1.853 64.134 62.300 -0.032 0.000 1.049 21 V CB -0.669 31.131 31.823 -0.038 0.000 0.662 21 V HN 0.782 nan 8.190 nan 0.000 0.455 22 L N 0.972 122.176 121.223 -0.032 0.000 2.046 22 L HA -0.122 4.218 4.340 0.000 0.000 0.208 22 L C 2.322 179.180 176.870 -0.019 0.000 1.077 22 L CA 2.362 57.185 54.840 -0.028 0.000 0.747 22 L CB -0.857 41.187 42.059 -0.026 0.000 0.896 22 L HN 0.313 nan 8.230 nan 0.000 0.432 23 D N -0.524 119.865 120.400 -0.019 0.000 2.123 23 D HA -0.197 4.443 4.640 0.000 0.000 0.196 23 D C 2.125 178.413 176.300 -0.019 0.000 0.992 23 D CA 1.283 55.272 54.000 -0.018 0.000 0.833 23 D CB 0.036 40.825 40.800 -0.018 0.000 0.954 23 D HN 0.481 nan 8.370 nan 0.000 0.455 24 E N 0.248 120.435 120.200 -0.021 0.000 2.072 24 E HA -0.143 4.207 4.350 0.000 0.000 0.191 24 E C 2.190 178.778 176.600 -0.021 0.000 0.985 24 E CA 0.612 56.999 56.400 -0.022 0.000 0.801 24 E CB -0.019 29.668 29.700 -0.023 0.000 0.750 24 E HN 0.393 nan 8.360 nan 0.000 0.452 25 Q N 0.405 120.193 119.800 -0.020 0.000 2.084 25 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 25 Q C 2.330 178.326 176.000 -0.007 0.000 0.978 25 Q CA 0.966 56.759 55.803 -0.016 0.000 0.844 25 Q CB -0.048 28.678 28.738 -0.021 0.000 0.898 25 Q HN 0.310 nan 8.270 nan 0.000 0.426 26 L N 0.045 121.265 121.223 -0.006 0.000 2.109 26 L HA -0.116 4.224 4.340 0.000 0.000 0.207 26 L C 2.481 179.348 176.870 -0.005 0.000 1.086 26 L CA 0.732 55.573 54.840 0.002 0.000 0.760 26 L CB -0.524 41.537 42.059 0.003 0.000 0.910 26 L HN 0.222 nan 8.230 nan 0.000 0.437 27 A N 0.294 123.104 122.820 -0.016 0.000 1.902 27 A HA -0.131 4.189 4.320 0.000 0.000 0.217 27 A C 2.368 179.939 177.584 -0.021 0.000 1.181 27 A CA 1.711 53.734 52.037 -0.023 0.000 0.623 27 A CB -1.152 17.832 19.000 -0.027 0.000 0.818 27 A HN 0.439 nan 8.150 nan 0.000 0.443 28 G N -0.114 108.675 108.800 -0.019 0.000 2.418 28 G HA2 -0.143 3.817 3.960 0.000 0.000 0.217 28 G HA3 -0.143 3.817 3.960 0.000 0.000 0.217 28 G C 1.519 176.409 174.900 -0.016 0.000 1.158 28 G CA 1.181 46.266 45.100 -0.024 0.000 0.771 28 G HN 0.572 nan 8.290 nan 0.000 0.545 29 L N 1.199 122.432 121.223 0.017 0.000 2.017 29 L HA 0.141 4.481 4.340 0.000 0.000 0.208 29 L C 3.017 179.939 176.870 0.086 0.000 1.073 29 L CA 2.341 57.229 54.840 0.080 0.000 0.745 29 L CB -0.573 41.533 42.059 0.078 0.000 0.894 29 L HN 0.208 nan 8.230 nan 0.000 0.432 30 A N -0.344 122.496 122.820 0.034 0.000 1.877 30 A HA -0.233 4.087 4.320 0.000 0.000 0.216 30 A C 2.332 179.911 177.584 -0.009 0.000 1.186 30 A CA 2.054 54.101 52.037 0.017 0.000 0.620 30 A CB -0.580 18.409 19.000 -0.019 0.000 0.822 30 A HN 0.516 nan 8.150 nan 0.000 0.443 31 K N -0.278 120.102 120.400 -0.033 0.000 2.147 31 K HA -0.019 4.301 4.320 0.000 0.000 0.205 31 K C 2.051 178.593 176.600 -0.097 0.000 1.049 31 K CA 1.083 57.337 56.287 -0.055 0.000 0.936 31 K CB -0.258 32.210 32.500 -0.054 0.000 0.722 31 K HN 0.455 nan 8.250 nan 0.000 0.446 32 A N 0.519 123.246 122.820 -0.155 0.000 2.067 32 A HA -0.060 4.260 4.320 0.000 0.000 0.217 32 A C 0.237 177.493 177.584 -0.547 0.000 1.156 32 A CA 0.797 52.616 52.037 -0.363 0.000 0.683 32 A CB -0.022 18.692 19.000 -0.477 0.000 0.808 32 A HN 0.215 nan 8.150 nan 0.000 0.455 33 H N -1.265 117.794 119.070 -0.018 0.000 2.854 33 H HA 0.234 4.790 4.556 -0.000 0.000 0.275 33 H C -2.268 173.050 175.328 -0.016 0.000 1.198 33 H CA -1.779 54.260 56.048 -0.015 0.000 1.489 33 H CB 0.997 30.752 29.762 -0.012 0.000 1.519 33 H HN 0.144 nan 8.280 nan 0.000 0.503 34 P HA -0.167 nan 4.420 nan 0.000 0.220 34 P C 1.608 178.933 177.300 0.041 0.000 1.144 34 P CA 1.203 64.322 63.100 0.031 0.000 0.800 34 P CB 0.285 31.992 31.700 0.012 0.000 0.772 35 S N -2.002 113.738 115.700 0.066 0.000 2.555 35 S HA 0.006 4.476 4.470 0.000 0.000 0.230 35 S C 0.668 175.293 174.600 0.041 0.000 0.978 35 S CA 0.322 58.548 58.200 0.043 0.000 0.934 35 S CB -0.931 62.290 63.200 0.036 0.000 0.766 35 S HN 0.040 nan 8.310 nan 0.000 0.533 36 L N 0.742 121.997 121.223 0.054 0.000 2.333 36 L HA 0.575 4.915 4.340 0.000 0.000 0.269 36 L C -0.514 176.367 176.870 0.018 0.000 1.010 36 L CA -0.711 54.157 54.840 0.047 0.000 0.818 36 L CB 2.134 44.227 42.059 0.056 0.000 1.306 36 L HN -0.075 nan 8.230 nan 0.000 0.430 37 T N 2.569 117.128 114.554 0.008 0.000 2.812 37 T HA 0.445 4.795 4.350 0.000 0.000 0.282 37 T C -0.803 173.801 174.700 -0.159 0.000 0.990 37 T CA -0.360 61.672 62.100 -0.113 0.000 0.960 37 T CB 1.656 70.430 68.868 -0.158 0.000 0.948 37 T HN 0.252 nan 8.240 nan 0.000 0.438 38 L N 5.275 126.373 121.223 -0.209 0.000 2.264 38 L HA 0.429 4.769 4.340 0.000 0.000 0.289 38 L C -0.227 176.429 176.870 -0.357 0.000 1.044 38 L CA -0.095 54.638 54.840 -0.177 0.000 0.807 38 L CB 0.153 42.150 42.059 -0.104 0.000 1.192 38 L HN 0.637 nan 8.230 nan 0.000 0.425 39 H N 4.010 122.876 119.070 -0.340 0.000 2.496 39 H HA 0.514 5.070 4.556 0.000 0.000 0.342 39 H C -0.817 174.306 175.328 -0.342 0.000 1.170 39 H CA -0.816 54.964 56.048 -0.447 0.000 1.274 39 H CB 1.594 30.767 29.762 -0.981 0.000 1.538 39 H HN 0.546 nan 8.280 nan 0.000 0.542 40 Q N 0.849 120.584 119.800 -0.109 0.000 2.413 40 Q HA 0.163 4.503 4.340 0.000 0.000 0.276 40 Q C -0.679 175.310 176.000 -0.018 0.000 1.099 40 Q CA -0.805 54.960 55.803 -0.063 0.000 0.814 40 Q CB 1.978 30.688 28.738 -0.046 0.000 1.379 40 Q HN 0.617 nan 8.270 nan 0.000 0.436 41 D N 1.347 121.750 120.400 0.006 0.000 2.927 41 D HA -0.111 4.529 4.640 0.000 0.000 0.236 41 D C -2.167 174.181 176.300 0.080 0.000 1.163 41 D CA 0.504 54.525 54.000 0.035 0.000 0.801 41 D CB -0.887 39.929 40.800 0.025 0.000 0.975 41 D HN 0.403 nan 8.370 nan 0.000 0.413 42 P HA 0.399 nan 4.420 nan 0.000 0.284 42 P C -0.212 177.137 177.300 0.080 0.000 1.287 42 P CA -0.737 62.431 63.100 0.113 0.000 0.824 42 P CB 1.092 32.885 31.700 0.154 0.000 1.180 43 V N 1.910 121.860 119.914 0.060 0.000 2.555 43 V HA 0.240 4.360 4.120 0.000 0.000 0.286 43 V C -0.042 176.128 176.094 0.126 0.000 1.044 43 V CA 0.675 62.980 62.300 0.008 0.000 1.026 43 V CB -1.100 30.735 31.823 0.021 0.000 0.981 43 V HN 0.724 nan 8.190 nan 0.000 0.480 44 Y N 2.313 122.668 120.300 0.092 0.000 2.741 44 Y HA 0.785 5.335 4.550 -0.000 0.000 0.339 44 Y C -1.333 174.659 175.900 0.153 0.000 1.226 44 Y CA -1.524 56.627 58.100 0.086 0.000 1.072 44 Y CB 1.345 39.824 38.460 0.032 0.000 1.331 44 Y HN 0.201 nan 8.280 nan 0.000 0.453 45 V N 1.729 121.848 119.914 0.342 0.000 2.656 45 V HA 0.834 4.954 4.120 0.000 0.000 0.307 45 V C -0.325 175.961 176.094 0.321 0.000 1.051 45 V CA 0.015 62.472 62.300 0.263 0.000 0.893 45 V CB 1.703 33.617 31.823 0.151 0.000 0.999 45 V HN 1.144 nan 8.190 nan 0.000 0.426 46 T N 1.220 115.963 114.554 0.315 0.000 2.864 46 T HA 0.626 4.976 4.350 0.000 0.000 0.289 46 T C -0.285 174.508 174.700 0.154 0.000 1.082 46 T CA -1.076 61.166 62.100 0.235 0.000 1.009 46 T CB 1.509 70.543 68.868 0.277 0.000 1.234 46 T HN 0.495 nan 8.240 nan 0.000 0.526 47 R N 0.130 120.695 120.500 0.109 0.000 2.623 47 R HA 0.420 4.760 4.340 0.000 0.000 0.271 47 R C 1.578 177.928 176.300 0.083 0.000 1.043 47 R CA 0.188 56.332 56.100 0.073 0.000 1.083 47 R CB 0.296 30.627 30.300 0.050 0.000 0.974 47 R HN 0.851 nan 8.270 nan 0.000 0.436 48 A N 2.751 125.605 122.820 0.057 0.000 2.019 48 A HA -0.162 4.158 4.320 0.000 0.000 0.219 48 A C 1.227 178.840 177.584 0.047 0.000 1.164 48 A CA 1.661 53.726 52.037 0.047 0.000 0.644 48 A CB -0.208 18.806 19.000 0.023 0.000 0.805 48 A HN 0.870 nan 8.150 nan 0.000 0.449 49 D N -0.157 120.266 120.400 0.040 0.000 2.328 49 D HA 0.322 4.962 4.640 0.000 0.000 0.221 49 D C 0.633 176.955 176.300 0.036 0.000 1.072 49 D CA 0.559 54.578 54.000 0.031 0.000 0.850 49 D CB -0.364 40.447 40.800 0.018 0.000 0.922 49 D HN 0.335 nan 8.370 nan 0.000 0.516 50 A N 2.022 124.873 122.820 0.053 0.000 2.371 50 A HA 0.473 4.793 4.320 0.000 0.000 0.257 50 A C -2.205 175.408 177.584 0.048 0.000 1.089 50 A CA -1.063 51.001 52.037 0.045 0.000 0.794 50 A CB 0.101 19.136 19.000 0.057 0.000 1.029 50 A HN 0.054 nan 8.150 nan 0.000 0.488 51 P HA 0.306 nan 4.420 nan 0.000 0.279 51 P C -0.845 176.457 177.300 0.002 0.000 1.239 51 P CA -0.167 62.934 63.100 0.002 0.000 0.789 51 P CB 1.031 32.722 31.700 -0.015 0.000 0.933 52 V N 2.985 122.898 119.914 -0.002 0.000 2.348 52 V HA 0.366 4.486 4.120 0.000 0.000 0.270 52 V C 0.917 177.005 176.094 -0.010 0.000 1.037 52 V CA -0.792 61.507 62.300 -0.003 0.000 0.872 52 V CB 0.445 32.268 31.823 -0.001 0.000 1.002 52 V HN 0.737 nan 8.190 nan 0.000 0.464 53 A N 4.125 126.939 122.820 -0.009 0.000 2.511 53 A HA 0.524 4.844 4.320 0.000 0.000 0.242 53 A C 1.513 179.089 177.584 -0.014 0.000 1.069 53 A CA 0.662 52.691 52.037 -0.013 0.000 0.763 53 A CB -0.256 18.738 19.000 -0.010 0.000 1.001 53 A HN 2.118 nan 8.150 nan 0.000 0.498 54 G N 1.465 110.254 108.800 -0.018 0.000 2.179 54 G HA2 -0.215 3.745 3.960 0.000 0.000 0.260 54 G HA3 -0.215 3.745 3.960 0.000 0.000 0.260 54 G C 0.166 175.056 174.900 -0.017 0.000 0.977 54 G CA 0.818 45.908 45.100 -0.017 0.000 0.641 54 G HN 0.845 nan 8.290 nan 0.000 0.533 55 K N -0.086 120.303 120.400 -0.018 0.000 2.318 55 K HA 0.617 4.937 4.320 0.000 0.000 0.249 55 K C 0.376 176.961 176.600 -0.024 0.000 0.942 55 K CA -0.993 55.284 56.287 -0.017 0.000 0.808 55 K CB 2.828 35.320 32.500 -0.012 0.000 1.189 55 K HN 0.011 nan 8.250 nan 0.000 0.428 56 V N 2.158 122.059 119.914 -0.023 0.000 2.694 56 V HA 0.019 4.139 4.120 0.000 0.000 0.306 56 V C 0.222 176.302 176.094 -0.023 0.000 1.054 56 V CA 0.163 62.447 62.300 -0.027 0.000 1.161 56 V CB 0.841 32.653 31.823 -0.018 0.000 0.916 56 V HN 0.871 nan 8.190 nan 0.000 0.490 57 A N 5.930 128.732 122.820 -0.030 0.000 2.305 57 A HA 0.771 5.091 4.320 0.000 0.000 0.322 57 A C -0.861 176.715 177.584 -0.014 0.000 1.187 57 A CA -0.499 51.523 52.037 -0.025 0.000 0.825 57 A CB 0.999 19.975 19.000 -0.041 0.000 1.164 57 A HN 0.732 nan 8.150 nan 0.000 0.498 58 L N 2.524 123.746 121.223 -0.002 0.000 2.341 58 L HA 0.789 5.129 4.340 0.000 0.000 0.278 58 L C -0.987 175.896 176.870 0.022 0.000 1.005 58 L CA -0.408 54.439 54.840 0.011 0.000 0.818 58 L CB 1.282 43.347 42.059 0.011 0.000 1.259 58 L HN 0.724 nan 8.230 nan 0.000 0.418 59 L N 3.416 124.658 121.223 0.032 0.000 2.409 59 L HA 0.794 5.134 4.340 0.000 0.000 0.262 59 L C -0.545 176.357 176.870 0.053 0.000 0.992 59 L CA 0.019 54.890 54.840 0.050 0.000 0.817 59 L CB 2.272 44.363 42.059 0.052 0.000 1.350 59 L HN 0.751 nan 8.230 nan 0.000 0.411 60 S N 1.111 116.828 115.700 0.028 0.000 2.880 60 S HA 1.014 5.484 4.470 0.000 0.000 0.308 60 S C -0.846 173.712 174.600 -0.070 0.000 1.195 60 S CA 0.029 58.153 58.200 -0.128 0.000 0.866 60 S CB 1.933 64.923 63.200 -0.350 0.000 1.254 60 S HN 1.111 nan 8.310 nan 0.000 0.571 61 G N -1.133 107.453 108.800 -0.358 0.000 2.316 61 G HA2 0.563 4.523 3.960 0.000 0.000 0.296 61 G HA3 0.563 4.523 3.960 0.000 0.000 0.296 61 G C -0.385 174.626 174.900 0.186 0.000 1.399 61 G CA 0.279 45.410 45.100 0.051 0.000 0.833 61 G HN 1.666 nan 8.290 nan 0.000 0.565 62 G N -1.771 107.250 108.800 0.368 0.000 2.323 62 G HA2 0.671 4.631 3.960 0.000 0.000 0.291 62 G HA3 0.671 4.631 3.960 0.000 0.000 0.291 62 G C 0.227 175.338 174.900 0.352 0.000 1.278 62 G CA 0.368 45.710 45.100 0.404 0.000 0.860 62 G HN 1.897 nan 8.290 nan 0.000 0.504 63 G N -0.113 108.903 108.800 0.360 0.000 2.554 63 G HA2 0.472 4.432 3.960 0.000 0.000 0.238 63 G HA3 0.472 4.432 3.960 0.000 0.000 0.238 63 G C 0.551 175.572 174.900 0.202 0.000 1.259 63 G CA 0.911 46.174 45.100 0.272 0.000 0.843 63 G HN 1.021 nan 8.290 nan 0.000 0.582 64 S N -0.698 115.043 115.700 0.069 0.000 2.600 64 S HA 0.531 5.001 4.470 0.000 0.000 0.265 64 S C 1.378 175.866 174.600 -0.186 0.000 1.325 64 S CA 0.746 58.934 58.200 -0.020 0.000 1.002 64 S CB 1.226 64.399 63.200 -0.046 0.000 0.921 64 S HN 1.948 nan 8.310 nan 0.000 0.554 65 G N 0.366 109.038 108.800 -0.213 0.000 2.179 65 G HA2 -0.155 3.805 3.960 0.000 0.000 0.220 65 G HA3 -0.155 3.805 3.960 0.000 0.000 0.220 65 G C 0.114 174.871 174.900 -0.237 0.000 0.990 65 G CA -0.087 44.834 45.100 -0.299 0.000 0.646 65 G HN 0.749 nan 8.290 nan 0.000 0.517 66 H N 0.256 119.399 119.070 0.122 0.000 2.923 66 H HA 0.277 4.833 4.556 0.000 0.000 0.268 66 H C 0.612 175.955 175.328 0.024 0.000 1.148 66 H CA -0.002 56.087 56.048 0.068 0.000 1.146 66 H CB 0.532 30.309 29.762 0.024 0.000 1.607 66 H HN 0.493 nan 8.280 nan 0.000 0.566 67 E N 3.325 123.572 120.200 0.078 0.000 2.568 67 E HA -0.055 4.295 4.350 0.000 0.000 0.262 67 E C -1.389 175.211 176.600 0.000 0.000 0.961 67 E CA -0.565 55.846 56.400 0.018 0.000 0.945 67 E CB 0.819 30.513 29.700 -0.009 0.000 0.924 67 E HN 0.239 nan 8.360 nan 0.000 0.467 68 P HA -0.077 nan 4.420 nan 0.000 0.249 68 P C -0.032 177.154 177.300 -0.191 0.000 1.229 68 P CA 0.445 63.443 63.100 -0.171 0.000 0.788 68 P CB 0.331 31.835 31.700 -0.326 0.000 1.072 69 M N 0.974 120.591 119.600 0.028 0.000 2.184 69 M HA 0.060 4.540 4.480 0.000 0.000 0.351 69 M C 0.725 177.022 176.300 -0.005 0.000 1.395 69 M CA 0.251 55.580 55.300 0.050 0.000 1.117 69 M CB 0.341 32.911 32.600 -0.050 0.000 1.708 69 M HN -0.010 nan 8.290 nan 0.000 0.468 70 H N 2.832 122.022 119.070 0.201 0.000 2.827 70 H HA 0.103 4.659 4.556 0.000 0.000 0.269 70 H C 1.598 177.000 175.328 0.123 0.000 1.031 70 H CA 0.231 56.432 56.048 0.255 0.000 1.202 70 H CB 0.409 30.315 29.762 0.239 0.000 1.511 70 H HN 0.804 nan 8.280 nan 0.000 0.517 71 C N 0.785 120.168 119.300 0.138 0.000 2.432 71 C HA -0.036 4.424 4.460 0.000 0.000 0.280 71 C C 2.780 177.723 174.990 -0.079 0.000 1.353 71 C CA 1.254 60.306 59.018 0.057 0.000 1.766 71 C CB -1.239 26.534 27.740 0.055 0.000 1.924 71 C HN 0.644 nan 8.230 nan 0.000 0.509 72 G N -1.806 106.839 108.800 -0.258 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 0.800 175.409 174.900 -0.485 0.000 1.145 72 G CA 0.316 45.163 45.100 -0.421 0.000 0.791 72 G HN 0.702 nan 8.290 nan 0.000 0.530 73 Y N -0.251 120.060 120.300 0.019 0.000 2.636 73 Y HA 0.441 4.991 4.550 -0.000 0.000 0.260 73 Y C 0.621 176.516 175.900 -0.008 0.000 1.177 73 Y CA -0.922 57.178 58.100 0.000 0.000 1.209 73 Y CB 0.547 39.032 38.460 0.041 0.000 1.166 73 Y HN -0.012 nan 8.280 nan 0.000 0.531 74 I N 1.209 121.821 120.570 0.070 0.000 2.325 74 I HA 0.548 4.718 4.170 0.000 0.000 0.291 74 I C 0.673 176.797 176.117 0.012 0.000 1.019 74 I CA 0.242 61.576 61.300 0.056 0.000 1.302 74 I CB 0.694 38.728 38.000 0.056 0.000 1.401 74 I HN 0.284 nan 8.210 nan 0.000 0.485 75 G N 4.708 113.517 108.800 0.016 0.000 2.337 75 G HA2 0.037 3.997 3.960 0.000 0.000 0.298 75 G HA3 0.037 3.997 3.960 0.000 0.000 0.298 75 G C -1.448 173.448 174.900 -0.005 0.000 1.335 75 G CA -0.891 44.211 45.100 0.003 0.000 0.875 75 G HN 0.534 nan 8.290 nan 0.000 0.579 76 Q N -0.126 119.680 119.800 0.010 0.000 2.283 76 Q HA 0.364 4.704 4.340 0.000 0.000 0.301 76 Q C 1.477 177.441 176.000 -0.060 0.000 1.063 76 Q CA 2.006 57.812 55.803 0.005 0.000 0.952 76 Q CB 0.068 28.846 28.738 0.068 0.000 1.166 76 Q HN 2.452 nan 8.270 nan 0.000 0.381 77 G N 2.713 111.469 108.800 -0.072 0.000 2.179 77 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 77 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 77 G C -0.061 174.761 174.900 -0.131 0.000 0.977 77 G CA 0.658 45.681 45.100 -0.129 0.000 0.641 77 G HN 0.646 nan 8.290 nan 0.000 0.533 78 M N -1.423 118.128 119.600 -0.082 0.000 2.351 78 M HA 0.636 5.116 4.480 0.000 0.000 0.428 78 M C -0.316 175.983 176.300 -0.002 0.000 2.017 78 M CA -0.634 54.633 55.300 -0.054 0.000 1.199 78 M CB 0.366 32.932 32.600 -0.057 0.000 3.126 78 M HN -0.001 nan 8.290 nan 0.000 0.810 79 L N 1.237 122.487 121.223 0.044 0.000 2.456 79 L HA 0.165 4.505 4.340 0.000 0.000 0.272 79 L C 0.833 177.731 176.870 0.046 0.000 1.189 79 L CA -0.257 54.619 54.840 0.061 0.000 0.846 79 L CB 0.823 42.952 42.059 0.115 0.000 1.111 79 L HN 0.683 nan 8.230 nan 0.000 0.475 80 S N 0.760 116.482 115.700 0.037 0.000 2.446 80 S HA 0.175 4.645 4.470 0.000 0.000 0.225 80 S C 0.570 175.202 174.600 0.054 0.000 1.016 80 S CA 0.637 58.856 58.200 0.032 0.000 0.943 80 S CB 0.326 63.532 63.200 0.010 0.000 0.786 80 S HN 0.924 nan 8.310 nan 0.000 0.508 81 G N -0.443 108.396 108.800 0.065 0.000 2.451 81 G HA2 0.637 4.597 3.960 0.000 0.000 0.292 81 G HA3 0.637 4.597 3.960 0.000 0.000 0.292 81 G C -2.071 172.893 174.900 0.106 0.000 1.427 81 G CA -0.062 45.097 45.100 0.097 0.000 0.792 81 G HN 0.406 nan 8.290 nan 0.000 0.498 82 A N -1.435 121.471 122.820 0.142 0.000 2.587 82 A HA 0.686 5.006 4.320 0.000 0.000 0.293 82 A C -1.014 176.672 177.584 0.171 0.000 1.087 82 A CA -0.421 51.704 52.037 0.147 0.000 0.692 82 A CB 1.298 20.413 19.000 0.191 0.000 1.291 82 A HN 1.600 nan 8.150 nan 0.000 0.407 83 C N 3.034 122.429 119.300 0.159 0.000 2.409 83 C HA 0.569 5.029 4.460 0.000 0.000 0.297 83 C C -2.502 172.589 174.990 0.168 0.000 1.083 83 C CA -1.226 57.884 59.018 0.153 0.000 1.515 83 C CB 0.208 27.984 27.740 0.060 0.000 1.869 83 C HN 0.633 nan 8.230 nan 0.000 0.413 84 P HA 0.307 nan 4.420 nan 0.000 0.275 84 P C 0.225 177.598 177.300 0.123 0.000 1.227 84 P CA 0.870 64.066 63.100 0.161 0.000 0.781 84 P CB 1.282 33.059 31.700 0.128 0.000 0.906 85 G N 2.090 110.966 108.800 0.126 0.000 2.795 85 G HA2 0.303 4.263 3.960 0.000 0.000 0.267 85 G HA3 0.303 4.263 3.960 0.000 0.000 0.267 85 G C -0.220 174.714 174.900 0.057 0.000 1.362 85 G CA -0.452 44.701 45.100 0.088 0.000 1.048 85 G HN 0.373 nan 8.290 nan 0.000 0.547 86 E N -0.486 119.734 120.200 0.033 0.000 2.416 86 E HA 0.087 4.437 4.350 0.000 0.000 0.254 86 E C 0.729 177.320 176.600 -0.016 0.000 1.241 86 E CA -0.354 56.046 56.400 -0.001 0.000 0.969 86 E CB 0.669 30.364 29.700 -0.008 0.000 0.999 86 E HN 0.153 nan 8.360 nan 0.000 0.481 87 I N 1.969 122.486 120.570 -0.087 0.000 2.906 87 I HA -0.229 3.941 4.170 0.000 0.000 0.301 87 I C 0.535 176.607 176.117 -0.074 0.000 1.221 87 I CA 0.604 61.782 61.300 -0.204 0.000 1.435 87 I CB -0.758 37.031 38.000 -0.352 0.000 1.345 87 I HN 0.474 nan 8.210 nan 0.000 0.558 88 F N 2.913 122.819 119.950 -0.074 0.000 3.100 88 F HA -0.254 4.273 4.527 -0.000 0.000 0.284 88 F C 0.709 176.460 175.800 -0.082 0.000 0.875 88 F CA 0.578 58.580 58.000 0.003 0.000 1.039 88 F CB -2.635 36.365 39.000 0.001 0.000 1.111 88 F HN 0.454 nan 8.300 nan 0.000 0.575 89 T N -0.989 113.646 114.554 0.135 0.000 2.881 89 T HA 0.430 4.780 4.350 0.000 0.000 0.290 89 T C -0.014 174.744 174.700 0.097 0.000 1.000 89 T CA -0.366 61.765 62.100 0.051 0.000 0.978 89 T CB 2.474 71.358 68.868 0.027 0.000 0.997 89 T HN 0.180 nan 8.240 nan 0.000 0.443 90 S N 3.868 119.627 115.700 0.097 0.000 2.563 90 S HA 0.211 4.681 4.470 0.000 0.000 0.284 90 S C -2.028 172.633 174.600 0.101 0.000 1.331 90 S CA -0.957 57.335 58.200 0.154 0.000 1.047 90 S CB 0.028 63.330 63.200 0.170 0.000 0.859 90 S HN 0.441 nan 8.310 nan 0.000 0.514 91 P HA 0.147 nan 4.420 nan 0.000 0.272 91 P C -0.268 177.011 177.300 -0.035 0.000 1.230 91 P CA -0.330 62.784 63.100 0.024 0.000 0.788 91 P CB 0.032 31.729 31.700 -0.005 0.000 0.949 92 T N -1.378 113.158 114.554 -0.030 0.000 2.882 92 T HA 0.230 4.580 4.350 0.000 0.000 0.287 92 T C -1.797 172.851 174.700 -0.087 0.000 1.014 92 T CA -1.680 60.394 62.100 -0.043 0.000 1.049 92 T CB -0.158 68.698 68.868 -0.019 0.000 1.001 92 T HN 0.208 nan 8.240 nan 0.000 0.525 93 P HA -0.119 nan 4.420 nan 0.000 0.218 93 P C 1.397 178.663 177.300 -0.056 0.000 1.148 93 P CA 1.026 64.065 63.100 -0.101 0.000 0.822 93 P CB -0.034 31.626 31.700 -0.067 0.000 0.784 94 D N 0.469 120.844 120.400 -0.042 0.000 2.144 94 D HA -0.192 4.448 4.640 0.000 0.000 0.199 94 D C 1.491 177.815 176.300 0.041 0.000 0.984 94 D CA 1.324 55.318 54.000 -0.010 0.000 0.834 94 D CB -0.649 40.138 40.800 -0.021 0.000 0.955 94 D HN 0.173 nan 8.370 nan 0.000 0.465 95 K N 0.225 120.634 120.400 0.014 0.000 2.057 95 K HA -0.021 4.299 4.320 0.000 0.000 0.207 95 K C 2.516 179.065 176.600 -0.084 0.000 1.049 95 K CA 1.025 57.336 56.287 0.040 0.000 0.931 95 K CB -0.043 32.486 32.500 0.049 0.000 0.714 95 K HN 0.221 nan 8.250 nan 0.000 0.440 96 I N 0.160 120.636 120.570 -0.156 0.000 2.202 96 I HA -0.262 3.908 4.170 0.000 0.000 0.242 96 I C 2.245 178.259 176.117 -0.171 0.000 1.091 96 I CA 1.138 62.289 61.300 -0.249 0.000 1.368 96 I CB -0.299 37.422 38.000 -0.465 0.000 1.058 96 I HN 0.058 nan 8.210 nan 0.000 0.410 97 F N 2.059 121.877 119.950 -0.219 0.000 2.095 97 F HA -0.251 4.276 4.527 0.000 0.000 0.298 97 F C 2.584 178.250 175.800 -0.224 0.000 1.104 97 F CA 1.747 59.638 58.000 -0.182 0.000 1.232 97 F CB -0.072 38.850 39.000 -0.130 0.000 0.987 97 F HN -0.003 nan 8.300 nan 0.000 0.475 98 E N -0.439 119.770 120.200 0.014 0.000 2.107 98 E HA -0.214 4.136 4.350 0.000 0.000 0.191 98 E C 2.457 178.629 176.600 -0.714 0.000 0.982 98 E CA 1.130 57.433 56.400 -0.163 0.000 0.809 98 E CB -1.248 28.489 29.700 0.063 0.000 0.756 98 E HN 0.543 nan 8.360 nan 0.000 0.459 99 C N 1.044 119.740 119.300 -1.006 0.000 2.432 99 C HA -0.043 4.417 4.460 0.000 0.000 0.277 99 C C 2.919 177.576 174.990 -0.554 0.000 1.249 99 C CA 1.310 59.637 59.018 -1.152 0.000 1.725 99 C CB -0.987 26.298 27.740 -0.758 0.000 2.028 99 C HN 0.478 nan 8.230 nan 0.000 0.477 100 A N 0.344 122.915 122.820 -0.414 0.000 1.908 100 A HA -0.188 4.132 4.320 0.000 0.000 0.218 100 A C 2.259 179.633 177.584 -0.349 0.000 1.181 100 A CA 2.220 54.066 52.037 -0.320 0.000 0.627 100 A CB -0.615 18.198 19.000 -0.311 0.000 0.818 100 A HN 0.619 nan 8.150 nan 0.000 0.445 101 M N -1.236 118.088 119.600 -0.461 0.000 2.159 101 M HA -0.155 4.325 4.480 0.000 0.000 0.263 101 M C 2.294 178.453 176.300 -0.235 0.000 1.063 101 M CA 1.918 56.996 55.300 -0.370 0.000 1.110 101 M CB -1.069 31.301 32.600 -0.383 0.000 1.374 101 M HN 0.626 nan 8.290 nan 0.000 0.411 102 Q N 0.834 120.478 119.800 -0.260 0.000 2.119 102 Q HA -0.089 4.251 4.340 0.000 0.000 0.201 102 Q C 1.731 177.669 176.000 -0.104 0.000 0.972 102 Q CA 1.630 57.338 55.803 -0.158 0.000 0.847 102 Q CB -0.154 28.473 28.738 -0.184 0.000 0.903 102 Q HN 0.487 nan 8.270 nan 0.000 0.433 103 V N -1.998 117.838 119.914 -0.130 0.000 3.608 103 V HA 0.141 4.261 4.120 0.000 0.000 0.269 103 V C 0.420 176.469 176.094 -0.075 0.000 1.245 103 V CA 0.272 62.529 62.300 -0.073 0.000 1.138 103 V CB -0.461 31.326 31.823 -0.060 0.000 0.841 103 V HN 0.153 nan 8.190 nan 0.000 0.451 104 D N 2.437 122.772 120.400 -0.107 0.000 2.472 104 D HA 0.227 4.867 4.640 0.000 0.000 0.248 104 D C 1.208 177.466 176.300 -0.071 0.000 1.174 104 D CA 1.105 55.044 54.000 -0.102 0.000 0.883 104 D CB 1.111 41.831 40.800 -0.134 0.000 1.149 104 D HN 0.335 nan 8.370 nan 0.000 0.488 105 G N 2.221 110.986 108.800 -0.058 0.000 3.434 105 G HA2 0.400 4.360 3.960 0.000 0.000 0.258 105 G HA3 0.400 4.360 3.960 0.000 0.000 0.258 105 G C 1.065 175.938 174.900 -0.045 0.000 1.128 105 G CA 0.124 45.198 45.100 -0.043 0.000 0.792 105 G HN 0.955 nan 8.290 nan 0.000 0.539 106 G N 0.322 109.087 108.800 -0.058 0.000 2.176 106 G HA2 -0.223 3.737 3.960 0.000 0.000 0.253 106 G HA3 -0.223 3.737 3.960 0.000 0.000 0.253 106 G C 0.708 175.570 174.900 -0.063 0.000 0.979 106 G CA 0.406 45.471 45.100 -0.057 0.000 0.641 106 G HN 0.415 nan 8.290 nan 0.000 0.530 107 E N 0.397 120.558 120.200 -0.065 0.000 2.603 107 E HA 0.459 4.809 4.350 0.000 0.000 0.211 107 E C 1.093 177.637 176.600 -0.094 0.000 0.995 107 E CA 0.658 57.017 56.400 -0.069 0.000 0.990 107 E CB 0.615 30.287 29.700 -0.047 0.000 1.036 107 E HN 1.785 nan 8.360 nan 0.000 0.475 108 G N 0.190 108.924 108.800 -0.110 0.000 2.629 108 G HA2 -0.136 3.824 3.960 0.000 0.000 0.686 108 G HA3 -0.136 3.824 3.960 0.000 0.000 0.686 108 G C -0.872 173.976 174.900 -0.087 0.000 1.232 108 G CA -0.672 44.351 45.100 -0.130 0.000 0.803 108 G HN 0.011 nan 8.290 nan 0.000 0.638 109 V N 1.324 121.193 119.914 -0.076 0.000 2.588 109 V HA 0.731 4.851 4.120 0.000 0.000 0.304 109 V C -0.108 175.984 176.094 -0.004 0.000 1.042 109 V CA -0.825 61.446 62.300 -0.048 0.000 0.877 109 V CB 1.626 33.404 31.823 -0.074 0.000 0.996 109 V HN 1.142 nan 8.190 nan 0.000 0.425 110 L N 6.118 127.350 121.223 0.015 0.000 2.296 110 L HA 0.629 4.969 4.340 0.000 0.000 0.286 110 L C -0.782 176.124 176.870 0.060 0.000 1.023 110 L CA 0.038 54.907 54.840 0.049 0.000 0.812 110 L CB 1.205 43.286 42.059 0.037 0.000 1.223 110 L HN 0.549 nan 8.230 nan 0.000 0.421 111 L N 6.513 127.794 121.223 0.097 0.000 2.282 111 L HA 0.494 4.834 4.340 0.000 0.000 0.288 111 L C -0.450 176.433 176.870 0.022 0.000 1.033 111 L CA -0.434 54.471 54.840 0.108 0.000 0.807 111 L CB 1.496 43.696 42.059 0.235 0.000 1.209 111 L HN 0.556 nan 8.230 nan 0.000 0.423 112 I N 4.785 125.316 120.570 -0.066 0.000 2.321 112 I HA 0.377 4.547 4.170 0.000 0.000 0.291 112 I C -0.333 175.589 176.117 -0.324 0.000 0.998 112 I CA -0.223 61.008 61.300 -0.116 0.000 1.227 112 I CB 1.372 39.338 38.000 -0.056 0.000 1.368 112 I HN 0.444 nan 8.210 nan 0.000 0.466 113 I N 6.732 127.124 120.570 -0.296 0.000 2.436 113 I HA 0.335 4.505 4.170 0.000 0.000 0.289 113 I C -0.206 175.806 176.117 -0.174 0.000 1.010 113 I CA -0.897 60.135 61.300 -0.447 0.000 1.098 113 I CB 1.475 39.259 38.000 -0.361 0.000 1.266 113 I HN 0.425 nan 8.210 nan 0.000 0.434 114 K N 3.417 123.772 120.400 -0.075 0.000 2.270 114 K HA 0.119 4.439 4.320 0.000 0.000 0.276 114 K C 0.090 176.694 176.600 0.006 0.000 1.023 114 K CA -0.517 55.805 56.287 0.058 0.000 0.955 114 K CB 0.522 33.200 32.500 0.297 0.000 0.975 114 K HN 0.367 nan 8.250 nan 0.000 0.471 115 N N 3.096 121.673 118.700 -0.206 0.000 2.549 115 N HA 0.027 4.767 4.740 0.000 0.000 0.267 115 N C -1.742 173.400 175.510 -0.613 0.000 1.182 115 N CA 0.373 53.245 53.050 -0.296 0.000 1.019 115 N CB -0.280 38.065 38.487 -0.235 0.000 1.380 115 N HN 0.340 nan 8.380 nan 0.000 0.505 116 Y N -0.219 120.118 120.300 0.062 0.000 2.553 116 Y HA 0.249 4.799 4.550 -0.000 0.000 0.347 116 Y C 1.748 177.689 175.900 0.068 0.000 1.019 116 Y CA -0.989 57.161 58.100 0.084 0.000 1.032 116 Y CB 1.388 39.906 38.460 0.096 0.000 1.284 116 Y HN 0.127 nan 8.280 nan 0.000 0.466 117 T N 1.032 115.723 114.554 0.229 0.000 2.624 117 T HA -0.237 4.113 4.350 0.000 0.000 0.268 117 T C 1.983 176.763 174.700 0.133 0.000 1.041 117 T CA 2.302 64.488 62.100 0.144 0.000 1.159 117 T CB -0.595 68.362 68.868 0.148 0.000 0.863 117 T HN 1.035 nan 8.240 nan 0.000 0.434 118 G N 1.237 110.126 108.800 0.149 0.000 2.421 118 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 118 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 118 G C 1.220 176.223 174.900 0.171 0.000 1.171 118 G CA 1.216 46.389 45.100 0.121 0.000 0.775 118 G HN 0.459 nan 8.290 nan 0.000 0.543 119 D N 0.567 121.111 120.400 0.239 0.000 2.097 119 D HA -0.097 4.543 4.640 0.000 0.000 0.195 119 D C 2.478 178.965 176.300 0.312 0.000 0.989 119 D CA 0.528 54.733 54.000 0.342 0.000 0.827 119 D CB -0.053 40.930 40.800 0.305 0.000 0.966 119 D HN 0.179 nan 8.370 nan 0.000 0.456 120 I N 0.384 121.055 120.570 0.169 0.000 2.163 120 I HA -0.179 3.991 4.170 0.000 0.000 0.243 120 I C 2.340 178.497 176.117 0.066 0.000 1.085 120 I CA 0.803 62.151 61.300 0.080 0.000 1.347 120 I CB -0.897 37.103 38.000 0.000 0.000 1.044 120 I HN 0.113 nan 8.210 nan 0.000 0.408 121 L N 1.462 122.722 121.223 0.062 0.000 2.017 121 L HA -0.181 4.159 4.340 0.000 0.000 0.208 121 L C 2.193 179.098 176.870 0.058 0.000 1.073 121 L CA 1.907 56.765 54.840 0.029 0.000 0.745 121 L CB -0.809 41.267 42.059 0.028 0.000 0.894 121 L HN 0.216 nan 8.230 nan 0.000 0.432 122 N N -0.809 117.946 118.700 0.093 0.000 2.142 122 N HA -0.161 4.579 4.740 0.000 0.000 0.186 122 N C 1.869 177.381 175.510 0.004 0.000 1.023 122 N CA 1.652 54.721 53.050 0.032 0.000 0.852 122 N CB -0.435 38.050 38.487 -0.003 0.000 0.998 122 N HN 0.352 nan 8.380 nan 0.000 0.424 123 F N 1.939 121.917 119.950 0.046 0.000 2.259 123 F HA 0.012 4.539 4.527 0.000 0.000 0.298 123 F C 2.382 178.243 175.800 0.102 0.000 1.088 123 F CA 0.768 58.807 58.000 0.065 0.000 1.358 123 F CB -0.040 39.003 39.000 0.071 0.000 1.040 123 F HN 0.041 nan 8.300 nan 0.000 0.505 124 E N -0.610 119.735 120.200 0.242 0.000 2.106 124 E HA -0.146 4.204 4.350 0.000 0.000 0.192 124 E C 2.114 178.859 176.600 0.242 0.000 0.984 124 E CA 1.665 58.211 56.400 0.244 0.000 0.806 124 E CB -0.264 29.317 29.700 -0.199 0.000 0.750 124 E HN 0.300 nan 8.360 nan 0.000 0.458 125 T N 0.949 115.566 114.554 0.106 0.000 2.777 125 T HA -0.124 4.226 4.350 0.000 0.000 0.266 125 T C 1.999 176.716 174.700 0.029 0.000 1.040 125 T CA 1.167 63.301 62.100 0.057 0.000 1.141 125 T CB -0.180 68.699 68.868 0.019 0.000 0.868 125 T HN 0.222 nan 8.240 nan 0.000 0.444 126 A N 1.348 124.179 122.820 0.018 0.000 1.908 126 A HA -0.146 4.174 4.320 0.000 0.000 0.218 126 A C 2.543 180.138 177.584 0.019 0.000 1.181 126 A CA 2.134 54.187 52.037 0.027 0.000 0.627 126 A CB -1.322 17.644 19.000 -0.058 0.000 0.818 126 A HN 0.468 nan 8.150 nan 0.000 0.445 127 T N 0.209 114.754 114.554 -0.015 0.000 2.720 127 T HA -0.173 4.177 4.350 0.000 0.000 0.268 127 T C 1.739 176.139 174.700 -0.501 0.000 1.037 127 T CA 1.788 63.752 62.100 -0.226 0.000 1.144 127 T CB -0.309 68.438 68.868 -0.202 0.000 0.864 127 T HN 0.688 nan 8.240 nan 0.000 0.444 128 E N 0.696 120.640 120.200 -0.427 0.000 2.106 128 E HA -0.015 4.335 4.350 0.000 0.000 0.192 128 E C 2.306 178.847 176.600 -0.099 0.000 0.984 128 E CA 0.724 56.866 56.400 -0.430 0.000 0.806 128 E CB -0.284 29.288 29.700 -0.214 0.000 0.750 128 E HN 0.422 nan 8.360 nan 0.000 0.458 129 L N 0.758 121.981 121.223 0.000 0.000 2.017 129 L HA -0.206 4.134 4.340 0.000 0.000 0.208 129 L C 2.528 179.582 176.870 0.306 0.000 1.073 129 L CA 0.904 55.809 54.840 0.107 0.000 0.745 129 L CB -0.435 41.655 42.059 0.052 0.000 0.894 129 L HN 0.157 nan 8.230 nan 0.000 0.432 130 L N -0.875 120.503 121.223 0.260 0.000 1.989 130 L HA -0.307 4.033 4.340 0.000 0.000 0.211 130 L C 2.685 179.597 176.870 0.070 0.000 1.071 130 L CA 1.705 56.592 54.840 0.078 0.000 0.749 130 L CB -0.705 41.285 42.059 -0.115 0.000 0.890 130 L HN 0.322 nan 8.230 nan 0.000 0.431 131 H N -0.308 118.737 119.070 -0.041 0.000 2.319 131 H HA -0.245 4.311 4.556 0.000 0.000 0.299 131 H C 1.908 177.292 175.328 0.094 0.000 1.092 131 H CA 2.145 58.232 56.048 0.065 0.000 1.302 131 H CB -0.012 29.842 29.762 0.154 0.000 1.373 131 H HN 0.242 nan 8.280 nan 0.000 0.497 132 D N -0.822 119.720 120.400 0.236 0.000 2.265 132 D HA -0.095 4.545 4.640 0.000 0.000 0.208 132 D C 1.366 177.725 176.300 0.099 0.000 0.977 132 D CA 1.292 55.394 54.000 0.171 0.000 0.871 132 D CB -0.066 40.816 40.800 0.137 0.000 0.925 132 D HN 0.311 nan 8.370 nan 0.000 0.485 133 S N -1.602 114.168 115.700 0.116 0.000 2.577 133 S HA 0.358 4.828 4.470 0.000 0.000 0.219 133 S C 1.361 175.971 174.600 0.016 0.000 0.962 133 S CA 0.347 58.611 58.200 0.107 0.000 0.921 133 S CB 0.865 64.224 63.200 0.264 0.000 0.789 133 S HN 0.443 nan 8.310 nan 0.000 0.497 134 G N 0.980 109.753 108.800 -0.046 0.000 2.157 134 G HA2 -0.238 3.722 3.960 0.000 0.000 0.248 134 G HA3 -0.238 3.722 3.960 0.000 0.000 0.248 134 G C 0.061 174.900 174.900 -0.102 0.000 0.979 134 G CA -0.028 45.021 45.100 -0.086 0.000 0.650 134 G HN 0.420 nan 8.290 nan 0.000 0.529 135 V N 1.219 121.072 119.914 -0.103 0.000 2.465 135 V HA 0.436 4.556 4.120 0.000 0.000 0.279 135 V C 0.844 176.882 176.094 -0.093 0.000 1.045 135 V CA -0.425 61.805 62.300 -0.117 0.000 0.938 135 V CB 1.668 33.394 31.823 -0.162 0.000 0.986 135 V HN 0.408 nan 8.190 nan 0.000 0.467 136 K N 4.308 124.632 120.400 -0.127 0.000 2.349 136 K HA 0.515 4.835 4.320 0.000 0.000 0.289 136 K C -0.968 175.548 176.600 -0.141 0.000 1.064 136 K CA -0.056 56.117 56.287 -0.190 0.000 0.947 136 K CB 1.039 33.326 32.500 -0.354 0.000 1.007 136 K HN 0.519 nan 8.250 nan 0.000 0.478 137 V N 2.963 122.885 119.914 0.014 0.000 3.049 137 V HA 0.641 4.761 4.120 0.000 0.000 0.309 137 V C -1.259 175.021 176.094 0.310 0.000 1.148 137 V CA -0.228 62.126 62.300 0.090 0.000 0.990 137 V CB 2.367 34.215 31.823 0.043 0.000 1.039 137 V HN 1.006 nan 8.190 nan 0.000 0.430 138 T N 2.306 117.018 114.554 0.262 0.000 2.762 138 T HA 0.758 5.108 4.350 0.000 0.000 0.301 138 T C -0.813 174.063 174.700 0.293 0.000 1.299 138 T CA 0.326 62.658 62.100 0.386 0.000 1.005 138 T CB 1.882 71.002 68.868 0.420 0.000 1.377 138 T HN 1.339 nan 8.240 nan 0.000 0.504 139 T N -0.748 114.018 114.554 0.354 0.000 2.916 139 T HA 0.806 5.156 4.350 0.000 0.000 0.292 139 T C -1.239 173.588 174.700 0.213 0.000 1.055 139 T CA -0.681 61.596 62.100 0.295 0.000 1.009 139 T CB 1.516 70.647 68.868 0.438 0.000 1.118 139 T HN 0.505 nan 8.240 nan 0.000 0.497 140 V N 1.651 121.641 119.914 0.126 0.000 2.577 140 V HA 0.513 4.633 4.120 0.000 0.000 0.303 140 V C -0.417 175.701 176.094 0.040 0.000 1.042 140 V CA -0.854 61.488 62.300 0.071 0.000 0.872 140 V CB 1.868 33.707 31.823 0.026 0.000 0.998 140 V HN 0.936 nan 8.190 nan 0.000 0.423 141 V N 5.748 125.690 119.914 0.047 0.000 2.439 141 V HA 0.487 4.607 4.120 0.000 0.000 0.282 141 V C -0.189 175.897 176.094 -0.014 0.000 1.039 141 V CA -0.508 61.797 62.300 0.009 0.000 0.913 141 V CB 1.714 33.553 31.823 0.027 0.000 0.983 141 V HN 0.580 nan 8.190 nan 0.000 0.460 142 I N 5.095 125.643 120.570 -0.037 0.000 2.339 142 I HA 0.429 4.599 4.170 0.000 0.000 0.290 142 I C -0.164 175.912 176.117 -0.069 0.000 0.994 142 I CA -0.547 60.727 61.300 -0.043 0.000 1.191 142 I CB 1.473 39.454 38.000 -0.031 0.000 1.343 142 I HN 0.792 nan 8.210 nan 0.000 0.458 143 D N 4.209 124.574 120.400 -0.059 0.000 2.945 143 D HA 0.034 4.674 4.640 0.000 0.000 0.369 143 D C 0.428 176.673 176.300 -0.091 0.000 1.294 143 D CA -0.351 53.604 54.000 -0.075 0.000 0.778 143 D CB 0.101 40.900 40.800 -0.001 0.000 1.188 143 D HN 0.480 nan 8.370 nan 0.000 0.479 144 D N -1.114 119.224 120.400 -0.105 0.000 2.317 144 D HA -0.138 4.502 4.640 0.000 0.000 0.211 144 D C 0.102 176.329 176.300 -0.121 0.000 0.966 144 D CA -0.019 53.907 54.000 -0.123 0.000 0.876 144 D CB 0.001 40.738 40.800 -0.105 0.000 0.927 144 D HN 0.174 nan 8.370 nan 0.000 0.519 145 D N 1.468 121.794 120.400 -0.123 0.000 2.346 145 D HA -0.028 4.612 4.640 0.000 0.000 0.260 145 D C 1.547 177.753 176.300 -0.157 0.000 1.252 145 D CA -0.215 53.714 54.000 -0.119 0.000 0.895 145 D CB 1.411 42.150 40.800 -0.103 0.000 1.097 145 D HN -0.010 nan 8.370 nan 0.000 0.489 146 V N 2.501 122.334 119.914 -0.135 0.000 3.573 146 V HA 0.131 4.251 4.120 0.000 0.000 0.270 146 V C 1.757 177.765 176.094 -0.143 0.000 1.221 146 V CA 1.030 63.237 62.300 -0.155 0.000 1.163 146 V CB -0.399 31.375 31.823 -0.081 0.000 0.847 146 V HN 0.466 nan 8.190 nan 0.000 0.468 147 A N 0.410 123.151 122.820 -0.132 0.000 1.872 147 A HA 0.298 4.618 4.320 0.000 0.000 0.214 147 A C 1.156 178.695 177.584 -0.075 0.000 1.187 147 A CA 1.656 53.629 52.037 -0.107 0.000 0.614 147 A CB -0.158 18.753 19.000 -0.148 0.000 0.826 147 A HN 0.600 nan 8.150 nan 0.000 0.442 148 V N -0.234 119.629 119.914 -0.085 0.000 2.760 148 V HA 0.341 4.461 4.120 0.000 0.000 0.309 148 V C -0.507 175.541 176.094 -0.077 0.000 1.077 148 V CA -0.931 61.335 62.300 -0.057 0.000 0.910 148 V CB 1.938 33.744 31.823 -0.028 0.000 1.008 148 V HN 0.418 nan 8.190 nan 0.000 0.424 149 K N 2.888 123.254 120.400 -0.057 0.000 2.213 149 K HA 0.421 4.741 4.320 0.000 0.000 0.270 149 K C -0.753 175.840 176.600 -0.013 0.000 1.002 149 K CA -0.220 56.042 56.287 -0.043 0.000 0.868 149 K CB 0.667 33.158 32.500 -0.016 0.000 1.093 149 K HN 0.771 nan 8.250 nan 0.000 0.454 150 D N 1.573 121.969 120.400 -0.007 0.000 2.737 150 D HA -0.155 4.485 4.640 0.000 0.000 0.243 150 D C -0.215 176.077 176.300 -0.012 0.000 1.109 150 D CA 0.844 54.841 54.000 -0.004 0.000 0.702 150 D CB -1.219 39.582 40.800 0.002 0.000 1.068 150 D HN 0.519 nan 8.370 nan 0.000 0.432 151 S N -0.937 114.760 115.700 -0.004 0.000 2.602 151 S HA 0.303 4.773 4.470 0.000 0.000 0.257 151 S C 2.065 176.642 174.600 -0.039 0.000 1.250 151 S CA -0.422 57.779 58.200 0.001 0.000 0.986 151 S CB 0.579 63.811 63.200 0.053 0.000 1.040 151 S HN 0.312 nan 8.310 nan 0.000 0.562 152 L N -0.166 120.996 121.223 -0.102 0.000 2.079 152 L HA -0.103 4.237 4.340 0.000 0.000 0.210 152 L C 0.699 177.259 176.870 -0.517 0.000 1.081 152 L CA 1.543 56.152 54.840 -0.385 0.000 0.752 152 L CB -0.469 41.191 42.059 -0.664 0.000 0.896 152 L HN 0.691 nan 8.230 nan 0.000 0.433 153 Y N -1.528 118.819 120.300 0.079 0.000 2.713 153 Y HA 0.306 4.856 4.550 0.000 0.000 0.269 153 Y C -0.018 175.962 175.900 0.133 0.000 1.106 153 Y CA -0.459 57.697 58.100 0.093 0.000 1.174 153 Y CB 0.580 39.077 38.460 0.060 0.000 1.186 153 Y HN -0.159 nan 8.280 nan 0.000 0.555 154 T N 0.917 115.557 114.554 0.143 0.000 2.993 154 T HA 0.659 5.009 4.350 0.000 0.000 0.312 154 T C -0.700 174.005 174.700 0.008 0.000 1.115 154 T CA -0.761 61.370 62.100 0.052 0.000 1.027 154 T CB 1.662 70.507 68.868 -0.038 0.000 1.116 154 T HN 0.162 nan 8.240 nan 0.000 0.464 155 A N 2.224 125.042 122.820 -0.003 0.000 2.294 155 A HA 0.856 5.176 4.320 0.000 0.000 0.316 155 A C 0.995 178.585 177.584 0.009 0.000 1.359 155 A CA 0.487 52.525 52.037 0.002 0.000 0.956 155 A CB -0.621 18.379 19.000 -0.001 0.000 1.155 155 A HN 1.649 nan 8.150 nan 0.000 0.544 156 G N 2.357 111.176 108.800 0.033 0.000 2.443 156 G HA2 -0.098 3.862 3.960 0.000 0.000 0.209 156 G HA3 -0.098 3.862 3.960 0.000 0.000 0.209 156 G C -0.329 174.578 174.900 0.012 0.000 1.176 156 G CA -0.522 44.635 45.100 0.095 0.000 1.074 156 G HN 0.882 nan 8.290 nan 0.000 0.577 157 R N 0.501 120.989 120.500 -0.020 0.000 2.604 157 R HA 0.578 4.918 4.340 0.000 0.000 0.287 157 R C 0.405 176.595 176.300 -0.184 0.000 0.970 157 R CA -0.823 55.186 56.100 -0.152 0.000 0.946 157 R CB 1.370 31.492 30.300 -0.296 0.000 1.127 157 R HN 0.547 nan 8.270 nan 0.000 0.473 158 R N 0.233 120.609 120.500 -0.207 0.000 2.594 158 R HA 0.147 4.487 4.340 0.000 0.000 0.272 158 R C 0.455 176.590 176.300 -0.276 0.000 1.074 158 R CA -0.108 55.790 56.100 -0.337 0.000 1.105 158 R CB 0.501 30.735 30.300 -0.110 0.000 1.008 158 R HN 0.676 nan 8.270 nan 0.000 0.472 159 G N 1.291 109.862 108.800 -0.381 0.000 2.320 159 G HA2 0.435 4.395 3.960 0.000 0.000 0.300 159 G HA3 0.435 4.395 3.960 0.000 0.000 0.300 159 G C 0.106 175.028 174.900 0.036 0.000 1.126 159 G CA -0.484 44.544 45.100 -0.119 0.000 0.896 159 G HN 0.457 nan 8.290 nan 0.000 0.436 160 V N 0.470 120.375 119.914 -0.015 0.000 5.994 160 V HA 0.816 4.936 4.120 0.000 0.000 0.290 160 V C 2.028 178.101 176.094 -0.035 0.000 1.597 160 V CA 0.285 62.567 62.300 -0.030 0.000 0.696 160 V CB 0.464 32.261 31.823 -0.044 0.000 1.436 160 V HN 0.825 nan 8.190 nan 0.000 0.409 161 A N 0.005 122.809 122.820 -0.027 0.000 2.032 161 A HA -0.238 4.082 4.320 0.000 0.000 0.221 161 A C 1.978 179.555 177.584 -0.012 0.000 1.165 161 A CA 2.432 54.468 52.037 -0.001 0.000 0.645 161 A CB -1.554 17.467 19.000 0.034 0.000 0.807 161 A HN 0.900 nan 8.150 nan 0.000 0.453 162 N N -0.794 117.893 118.700 -0.023 0.000 2.453 162 N HA -0.123 4.617 4.740 0.000 0.000 0.183 162 N C 1.240 176.732 175.510 -0.031 0.000 1.041 162 N CA 1.339 54.370 53.050 -0.031 0.000 0.900 162 N CB -0.058 38.401 38.487 -0.048 0.000 0.961 162 N HN 0.468 nan 8.380 nan 0.000 0.443 163 T N 0.139 114.678 114.554 -0.025 0.000 2.759 163 T HA -0.108 4.242 4.350 0.000 0.000 0.269 163 T C 1.968 176.640 174.700 -0.048 0.000 1.042 163 T CA 0.991 63.086 62.100 -0.008 0.000 1.140 163 T CB -0.154 68.735 68.868 0.034 0.000 0.864 163 T HN 0.055 nan 8.240 nan 0.000 0.455 164 V N 1.389 121.240 119.914 -0.105 0.000 2.358 164 V HA -0.092 4.028 4.120 0.000 0.000 0.246 164 V C 2.467 178.460 176.094 -0.168 0.000 1.047 164 V CA 1.392 63.529 62.300 -0.273 0.000 1.035 164 V CB -0.625 31.022 31.823 -0.293 0.000 0.658 164 V HN 0.459 nan 8.190 nan 0.000 0.452 165 L N -0.747 120.457 121.223 -0.031 0.000 2.056 165 L HA -0.160 4.180 4.340 0.000 0.000 0.207 165 L C 2.379 179.303 176.870 0.091 0.000 1.078 165 L CA 1.646 56.552 54.840 0.111 0.000 0.749 165 L CB -0.532 41.553 42.059 0.043 0.000 0.901 165 L HN 0.269 nan 8.230 nan 0.000 0.433 166 I N -0.109 120.473 120.570 0.020 0.000 2.286 166 I HA -0.262 3.908 4.170 0.000 0.000 0.248 166 I C 2.420 178.540 176.117 0.006 0.000 1.115 166 I CA 1.282 62.592 61.300 0.017 0.000 1.392 166 I CB -0.216 37.782 38.000 -0.003 0.000 1.065 166 I HN 0.296 nan 8.210 nan 0.000 0.418 167 E N 0.631 120.814 120.200 -0.028 0.000 2.153 167 E HA -0.282 4.068 4.350 0.000 0.000 0.194 167 E C 2.034 178.602 176.600 -0.054 0.000 0.988 167 E CA 1.137 57.515 56.400 -0.037 0.000 0.811 167 E CB -0.010 29.653 29.700 -0.061 0.000 0.746 167 E HN 0.274 nan 8.360 nan 0.000 0.466 168 K N 1.331 121.690 120.400 -0.068 0.000 2.031 168 K HA -0.098 4.222 4.320 0.000 0.000 0.205 168 K C 1.861 178.443 176.600 -0.029 0.000 1.049 168 K CA 1.027 57.250 56.287 -0.106 0.000 0.939 168 K CB -0.228 32.173 32.500 -0.165 0.000 0.717 168 K HN 0.045 nan 8.250 nan 0.000 0.438 169 L N 0.084 121.351 121.223 0.074 0.000 2.027 169 L HA -0.109 4.231 4.340 0.000 0.000 0.206 169 L C 2.312 179.207 176.870 0.040 0.000 1.074 169 L CA 0.900 55.799 54.840 0.099 0.000 0.745 169 L CB -0.457 41.687 42.059 0.142 0.000 0.898 169 L HN -0.014 nan 8.230 nan 0.000 0.433 170 V N 0.211 120.140 119.914 0.024 0.000 2.515 170 V HA -0.167 3.953 4.120 0.000 0.000 0.250 170 V C 2.595 178.687 176.094 -0.002 0.000 1.058 170 V CA 1.797 64.104 62.300 0.011 0.000 1.064 170 V CB -1.170 30.658 31.823 0.008 0.000 0.675 170 V HN 0.573 nan 8.190 nan 0.000 0.461 171 G N -0.121 108.669 108.800 -0.017 0.000 2.418 171 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 171 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 171 G C 1.779 176.654 174.900 -0.042 0.000 1.158 171 G CA 1.073 46.152 45.100 -0.034 0.000 0.771 171 G HN 0.595 nan 8.290 nan 0.000 0.545 172 A N 1.197 123.990 122.820 -0.045 0.000 1.877 172 A HA 0.256 4.576 4.320 0.000 0.000 0.216 172 A C 2.843 180.421 177.584 -0.010 0.000 1.186 172 A CA 2.336 54.351 52.037 -0.037 0.000 0.620 172 A CB -0.874 18.113 19.000 -0.021 0.000 0.822 172 A HN 0.817 nan 8.150 nan 0.000 0.443 173 A N -0.084 122.737 122.820 0.002 0.000 1.883 173 A HA 0.109 4.429 4.320 0.000 0.000 0.217 173 A C 2.535 180.120 177.584 0.000 0.000 1.186 173 A CA 2.359 54.400 52.037 0.007 0.000 0.624 173 A CB -1.112 17.895 19.000 0.011 0.000 0.822 173 A HN 1.096 nan 8.150 nan 0.000 0.444 174 A N -0.623 122.194 122.820 -0.004 0.000 1.902 174 A HA -0.144 4.176 4.320 0.000 0.000 0.217 174 A C 1.966 179.545 177.584 -0.009 0.000 1.181 174 A CA 2.134 54.167 52.037 -0.006 0.000 0.623 174 A CB -0.518 18.477 19.000 -0.008 0.000 0.818 174 A HN 0.504 nan 8.150 nan 0.000 0.443 175 E N 0.449 120.641 120.200 -0.013 0.000 2.118 175 E HA -0.215 4.135 4.350 0.000 0.000 0.195 175 E C 2.105 178.701 176.600 -0.007 0.000 0.992 175 E CA 1.707 58.099 56.400 -0.014 0.000 0.804 175 E CB -0.261 29.424 29.700 -0.026 0.000 0.741 175 E HN 0.750 nan 8.360 nan 0.000 0.458 176 R N -1.593 118.905 120.500 -0.004 0.000 2.276 176 R HA 0.127 4.467 4.340 0.000 0.000 0.203 176 R C 1.109 177.410 176.300 0.002 0.000 1.017 176 R CA 1.022 57.122 56.100 0.001 0.000 1.010 176 R CB 0.148 30.452 30.300 0.006 0.000 0.900 176 R HN 0.160 nan 8.270 nan 0.000 0.469 177 G N 0.585 109.385 108.800 -0.001 0.000 2.175 177 G HA2 -0.181 3.779 3.960 0.000 0.000 0.182 177 G HA3 -0.181 3.779 3.960 0.000 0.000 0.182 177 G C -0.847 174.053 174.900 0.000 0.000 1.003 177 G CA -0.120 44.979 45.100 -0.001 0.000 0.666 177 G HN 0.368 nan 8.290 nan 0.000 0.506 178 D N 1.489 121.890 120.400 0.002 0.000 2.378 178 D HA 0.450 5.090 4.640 0.000 0.000 0.238 178 D C 1.420 177.721 176.300 0.002 0.000 1.180 178 D CA 0.873 54.875 54.000 0.004 0.000 0.895 178 D CB 1.006 41.810 40.800 0.006 0.000 1.192 178 D HN 0.579 nan 8.370 nan 0.000 0.438 179 S N 0.777 116.481 115.700 0.006 0.000 2.600 179 S HA 0.021 4.491 4.470 0.000 0.000 0.265 179 S C 1.181 175.787 174.600 0.010 0.000 1.325 179 S CA -0.774 57.431 58.200 0.007 0.000 1.002 179 S CB 0.685 63.896 63.200 0.018 0.000 0.921 179 S HN 0.419 nan 8.310 nan 0.000 0.554 180 L N 0.868 122.093 121.223 0.004 0.000 2.012 180 L HA -0.085 4.255 4.340 0.000 0.000 0.210 180 L C 1.799 178.700 176.870 0.051 0.000 1.073 180 L CA 2.156 57.002 54.840 0.010 0.000 0.748 180 L CB -1.175 40.862 42.059 -0.038 0.000 0.891 180 L HN 0.769 nan 8.230 nan 0.000 0.431 181 D N -0.266 120.183 120.400 0.081 0.000 2.144 181 D HA -0.139 4.501 4.640 0.000 0.000 0.199 181 D C 2.191 178.508 176.300 0.028 0.000 0.984 181 D CA 1.498 55.548 54.000 0.083 0.000 0.834 181 D CB -0.234 40.622 40.800 0.093 0.000 0.955 181 D HN 0.517 nan 8.370 nan 0.000 0.465 182 A N 0.063 122.897 122.820 0.022 0.000 1.930 182 A HA -0.149 4.171 4.320 0.000 0.000 0.217 182 A C 2.462 180.048 177.584 0.004 0.000 1.175 182 A CA 1.081 53.122 52.037 0.008 0.000 0.627 182 A CB -0.793 18.213 19.000 0.010 0.000 0.815 182 A HN 0.344 nan 8.150 nan 0.000 0.443 183 C N -1.070 118.235 119.300 0.009 0.000 2.440 183 C HA 0.141 4.601 4.460 0.000 0.000 0.278 183 C C 3.282 178.275 174.990 0.004 0.000 1.295 183 C CA 0.625 59.648 59.018 0.007 0.000 1.738 183 C CB -1.218 26.528 27.740 0.009 0.000 1.987 183 C HN 0.698 nan 8.230 nan 0.000 0.492 184 A N 0.685 123.509 122.820 0.007 0.000 1.898 184 A HA -0.177 4.143 4.320 0.000 0.000 0.216 184 A C 1.985 179.539 177.584 -0.050 0.000 1.181 184 A CA 1.597 53.630 52.037 -0.007 0.000 0.620 184 A CB -0.546 18.460 19.000 0.009 0.000 0.819 184 A HN 0.668 nan 8.150 nan 0.000 0.442 185 E N -0.685 119.481 120.200 -0.057 0.000 2.051 185 E HA -0.201 4.149 4.350 0.000 0.000 0.192 185 E C 1.951 178.522 176.600 -0.048 0.000 0.991 185 E CA 1.295 57.651 56.400 -0.073 0.000 0.799 185 E CB -0.271 29.395 29.700 -0.057 0.000 0.748 185 E HN 0.504 nan 8.360 nan 0.000 0.449 186 L N 0.641 121.849 121.223 -0.026 0.000 1.989 186 L HA -0.097 4.243 4.340 0.000 0.000 0.211 186 L C 2.193 179.054 176.870 -0.016 0.000 1.071 186 L CA 2.403 57.235 54.840 -0.014 0.000 0.749 186 L CB -1.007 41.053 42.059 0.000 0.000 0.890 186 L HN 0.127 nan 8.230 nan 0.000 0.431 187 G N -0.806 107.985 108.800 -0.015 0.000 2.440 187 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 187 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 187 G C 1.730 176.614 174.900 -0.026 0.000 1.154 187 G CA 0.896 45.988 45.100 -0.013 0.000 0.767 187 G HN 0.437 nan 8.290 nan 0.000 0.552 188 R N 0.154 120.629 120.500 -0.042 0.000 2.096 188 R HA 0.015 4.355 4.340 0.000 0.000 0.235 188 R C 2.519 178.788 176.300 -0.051 0.000 1.127 188 R CA 1.317 57.385 56.100 -0.053 0.000 0.968 188 R CB -0.243 30.003 30.300 -0.091 0.000 0.861 188 R HN 0.347 nan 8.270 nan 0.000 0.440 189 K N 1.312 121.684 120.400 -0.047 0.000 2.001 189 K HA -0.104 4.216 4.320 0.000 0.000 0.208 189 K C 2.082 178.659 176.600 -0.038 0.000 1.048 189 K CA 1.129 57.392 56.287 -0.040 0.000 0.932 189 K CB -0.066 32.415 32.500 -0.031 0.000 0.715 189 K HN 0.080 nan 8.250 nan 0.000 0.437 190 L N 1.228 122.433 121.223 -0.030 0.000 2.079 190 L HA -0.224 4.116 4.340 0.000 0.000 0.210 190 L C 2.373 179.210 176.870 -0.055 0.000 1.081 190 L CA 1.457 56.278 54.840 -0.031 0.000 0.752 190 L CB -0.700 41.350 42.059 -0.014 0.000 0.896 190 L HN 0.359 nan 8.230 nan 0.000 0.433 191 N N 0.442 119.109 118.700 -0.054 0.000 2.149 191 N HA -0.198 4.542 4.740 0.000 0.000 0.188 191 N C 1.465 176.915 175.510 -0.100 0.000 1.019 191 N CA 1.247 54.256 53.050 -0.069 0.000 0.857 191 N CB -0.085 38.375 38.487 -0.046 0.000 0.997 191 N HN 0.222 nan 8.380 nan 0.000 0.426 192 N N 0.037 118.686 118.700 -0.084 0.000 2.521 192 N HA -0.011 4.729 4.740 0.000 0.000 0.188 192 N C 0.395 175.830 175.510 -0.125 0.000 1.146 192 N CA 0.456 53.450 53.050 -0.094 0.000 0.893 192 N CB 0.273 38.719 38.487 -0.068 0.000 0.975 192 N HN 0.538 nan 8.380 nan 0.000 0.451 193 Q N -0.935 118.783 119.800 -0.137 0.000 2.164 193 Q HA 0.267 4.607 4.340 0.000 0.000 0.226 193 Q C 0.197 176.108 176.000 -0.148 0.000 0.813 193 Q CA -0.270 55.485 55.803 -0.080 0.000 0.978 193 Q CB 1.397 30.124 28.738 -0.018 0.000 1.149 193 Q HN 0.097 nan 8.270 nan 0.000 0.489 194 G N -0.013 108.590 108.800 -0.329 0.000 2.461 194 G HA2 0.526 4.486 3.960 0.000 0.000 0.323 194 G HA3 0.526 4.486 3.960 0.000 0.000 0.323 194 G C -1.171 173.443 174.900 -0.477 0.000 1.229 194 G CA -0.233 44.726 45.100 -0.235 0.000 0.941 194 G HN 0.156 nan 8.290 nan 0.000 0.477 195 H N 0.532 119.574 119.070 -0.047 0.000 2.771 195 H HA 0.597 5.154 4.556 0.000 0.000 0.361 195 H C -0.882 174.411 175.328 -0.058 0.000 1.108 195 H CA -0.578 55.433 56.048 -0.062 0.000 1.201 195 H CB 2.422 32.139 29.762 -0.074 0.000 1.681 195 H HN 0.456 nan 8.280 nan 0.000 0.534 196 S N 2.122 117.836 115.700 0.025 0.000 2.588 196 S HA 0.638 5.108 4.470 0.000 0.000 0.275 196 S C -0.724 173.847 174.600 -0.049 0.000 1.130 196 S CA -0.706 57.491 58.200 -0.005 0.000 0.855 196 S CB 2.495 65.680 63.200 -0.025 0.000 1.116 196 S HN 0.593 nan 8.310 nan 0.000 0.472 197 I N 0.615 121.146 120.570 -0.066 0.000 2.842 197 I HA 0.698 4.868 4.170 0.000 0.000 0.297 197 I C -0.866 175.146 176.117 -0.175 0.000 1.380 197 I CA -0.252 60.957 61.300 -0.153 0.000 1.018 197 I CB 1.894 39.774 38.000 -0.200 0.000 1.311 197 I HN 0.818 nan 8.210 nan 0.000 0.439 198 G N 5.893 114.544 108.800 -0.249 0.000 2.574 198 G HA2 0.751 4.711 3.960 0.000 0.000 0.299 198 G HA3 0.751 4.711 3.960 0.000 0.000 0.299 198 G C -1.596 173.087 174.900 -0.361 0.000 1.298 198 G CA -0.638 44.306 45.100 -0.260 0.000 0.952 198 G HN 0.734 nan 8.290 nan 0.000 0.477 199 I N -1.654 118.673 120.570 -0.404 0.000 2.828 199 I HA 0.943 5.113 4.170 0.000 0.000 0.302 199 I C -0.234 175.751 176.117 -0.220 0.000 1.101 199 I CA -1.464 59.648 61.300 -0.313 0.000 1.031 199 I CB 2.387 40.209 38.000 -0.296 0.000 1.231 199 I HN 0.788 nan 8.210 nan 0.000 0.427 200 A N 4.800 127.564 122.820 -0.093 0.000 2.414 200 A HA 0.813 5.133 4.320 0.000 0.000 0.306 200 A C -0.193 177.389 177.584 -0.003 0.000 1.054 200 A CA -0.614 51.398 52.037 -0.041 0.000 0.724 200 A CB 1.417 20.407 19.000 -0.016 0.000 1.267 200 A HN 0.922 nan 8.150 nan 0.000 0.418 201 L N 1.333 122.550 121.223 -0.009 0.000 2.664 201 L HA 0.436 4.776 4.340 0.000 0.000 0.233 201 L C 0.973 177.837 176.870 -0.010 0.000 1.113 201 L CA 0.614 55.441 54.840 -0.021 0.000 0.896 201 L CB 0.634 42.637 42.059 -0.093 0.000 1.163 201 L HN 0.858 nan 8.230 nan 0.000 0.497 202 G N -0.381 108.421 108.800 0.003 0.000 2.616 202 G HA2 0.580 4.540 3.960 0.000 0.000 0.294 202 G HA3 0.580 4.540 3.960 0.000 0.000 0.294 202 G C -1.331 173.585 174.900 0.026 0.000 1.489 202 G CA -0.123 44.985 45.100 0.013 0.000 0.836 202 G HN -0.028 nan 8.290 nan 0.000 0.527 203 A N -0.203 122.638 122.820 0.036 0.000 2.406 203 A HA 0.560 4.880 4.320 0.000 0.000 0.243 203 A C 1.373 178.993 177.584 0.061 0.000 1.082 203 A CA 0.302 52.372 52.037 0.054 0.000 0.786 203 A CB -0.490 18.547 19.000 0.061 0.000 1.029 203 A HN 1.795 nan 8.150 nan 0.000 0.495 219 A N -1.717 121.121 122.820 0.030 0.000 1.608 219 A HA 0.323 4.643 4.320 0.000 0.000 0.188 219 A C -1.348 176.255 177.584 0.032 0.000 2.043 219 A CA 0.635 52.692 52.037 0.033 0.000 1.646 219 A CB 0.454 19.480 19.000 0.042 0.000 1.588 219 A HN 0.723 nan 8.150 nan 0.000 0.277 220 D N 0.283 120.701 120.400 0.031 0.000 3.814 220 D HA -0.061 4.579 4.640 0.000 0.000 0.219 220 D C -0.342 175.985 176.300 0.045 0.000 1.296 220 D CA 1.089 55.106 54.000 0.029 0.000 0.799 220 D CB -1.336 39.480 40.800 0.026 0.000 0.437 220 D HN 0.545 nan 8.370 nan 0.000 0.185 221 N N -0.267 118.462 118.700 0.048 0.000 2.782 221 N HA -0.250 4.490 4.740 0.000 0.000 0.251 221 N C 0.026 175.617 175.510 0.135 0.000 1.101 221 N CA 1.749 54.857 53.050 0.096 0.000 0.764 221 N CB -0.591 37.954 38.487 0.097 0.000 1.122 221 N HN 0.806 nan 8.380 nan 0.000 0.561 222 E N 0.048 120.310 120.200 0.103 0.000 2.277 222 E HA 0.623 4.973 4.350 0.000 0.000 0.266 222 E C -0.198 176.474 176.600 0.119 0.000 0.901 222 E CA -0.741 55.727 56.400 0.113 0.000 0.782 222 E CB 1.372 31.117 29.700 0.075 0.000 1.228 222 E HN 0.261 nan 8.360 nan 0.000 0.424 223 M N 0.773 120.461 119.600 0.146 0.000 2.591 223 M HA 0.556 5.036 4.480 0.000 0.000 0.306 223 M C -0.865 175.513 176.300 0.131 0.000 1.190 223 M CA -1.012 54.373 55.300 0.142 0.000 0.889 223 M CB 2.040 34.770 32.600 0.218 0.000 1.728 223 M HN 0.211 nan 8.290 nan 0.000 0.458 224 E N 1.863 122.120 120.200 0.096 0.000 2.089 224 E HA 0.328 4.678 4.350 0.000 0.000 0.284 224 E C -2.038 174.623 176.600 0.102 0.000 1.023 224 E CA -0.282 56.172 56.400 0.089 0.000 0.819 224 E CB 0.559 30.286 29.700 0.046 0.000 1.076 224 E HN 0.553 nan 8.360 nan 0.000 0.396 225 F N 4.515 124.462 119.950 -0.004 0.000 2.404 225 F HA 0.467 4.994 4.527 -0.000 0.000 0.358 225 F C 1.171 176.956 175.800 -0.025 0.000 1.120 225 F CA 0.534 58.523 58.000 -0.018 0.000 1.144 225 F CB 0.812 39.808 39.000 -0.006 0.000 1.133 225 F HN 0.641 nan 8.300 nan 0.000 0.495 226 G N 4.224 112.669 108.800 -0.592 0.000 2.165 226 G HA2 -0.207 3.753 3.960 0.000 0.000 0.226 226 G HA3 -0.207 3.753 3.960 0.000 0.000 0.226 226 G C -0.227 174.563 174.900 -0.184 0.000 1.035 226 G CA -0.049 44.808 45.100 -0.406 0.000 0.744 226 G HN 0.879 nan 8.290 nan 0.000 0.501 227 V N 0.249 120.070 119.914 -0.155 0.000 2.999 227 V HA 0.602 4.722 4.120 0.000 0.000 0.307 227 V C 1.330 177.382 176.094 -0.070 0.000 1.084 227 V CA 0.981 63.236 62.300 -0.076 0.000 1.155 227 V CB 1.296 33.081 31.823 -0.064 0.000 0.975 227 V HN 1.120 nan 8.190 nan 0.000 0.490 228 G N 3.880 112.665 108.800 -0.024 0.000 2.437 228 G HA2 0.443 4.403 3.960 0.000 0.000 0.319 228 G HA3 0.443 4.403 3.960 0.000 0.000 0.319 228 G C 0.591 175.437 174.900 -0.089 0.000 1.158 228 G CA -0.239 44.855 45.100 -0.010 0.000 0.899 228 G HN 1.141 nan 8.290 nan 0.000 0.502 229 I N -2.037 118.414 120.570 -0.199 0.000 3.334 229 I HA 0.136 4.306 4.170 0.000 0.000 0.282 229 I C 0.853 176.596 176.117 -0.623 0.000 1.313 229 I CA 0.511 61.599 61.300 -0.353 0.000 1.396 229 I CB -0.249 37.463 38.000 -0.479 0.000 1.054 229 I HN 0.431 nan 8.210 nan 0.000 0.495 230 H N 1.108 119.894 119.070 -0.474 0.000 2.592 230 H HA 0.439 4.995 4.556 0.000 0.000 0.279 230 H C 1.469 176.562 175.328 -0.392 0.000 1.089 230 H CA 0.371 55.877 56.048 -0.903 0.000 1.150 230 H CB 0.890 30.198 29.762 -0.756 0.000 1.575 230 H HN 0.457 nan 8.280 nan 0.000 0.547 231 G N 0.830 109.575 108.800 -0.091 0.000 2.176 231 G HA2 -0.317 3.643 3.960 0.000 0.000 0.253 231 G HA3 -0.317 3.643 3.960 0.000 0.000 0.253 231 G C -0.027 174.925 174.900 0.086 0.000 0.979 231 G CA -0.125 44.998 45.100 0.040 0.000 0.641 231 G HN 0.401 nan 8.290 nan 0.000 0.530 232 E N 1.513 121.784 120.200 0.118 0.000 2.467 232 E HA 0.376 4.726 4.350 0.000 0.000 0.264 232 E C -1.864 174.781 176.600 0.075 0.000 1.020 232 E CA -0.593 55.891 56.400 0.141 0.000 0.945 232 E CB 0.371 30.183 29.700 0.187 0.000 0.942 232 E HN 0.284 nan 8.360 nan 0.000 0.449 233 P HA 0.045 nan 4.420 nan 0.000 0.269 233 P C 0.056 177.373 177.300 0.028 0.000 1.215 233 P CA 0.087 63.211 63.100 0.041 0.000 0.780 233 P CB 0.765 32.486 31.700 0.034 0.000 0.898 234 G N 0.789 109.605 108.800 0.026 0.000 2.641 234 G HA2 0.260 4.220 3.960 0.000 0.000 0.239 234 G HA3 0.260 4.220 3.960 0.000 0.000 0.239 234 G C 1.028 175.955 174.900 0.045 0.000 1.402 234 G CA -0.705 44.403 45.100 0.013 0.000 1.046 234 G HN 0.378 nan 8.290 nan 0.000 0.565 235 I N 0.313 120.932 120.570 0.082 0.000 2.179 235 I HA 0.029 4.199 4.170 0.000 0.000 0.242 235 I C 0.751 176.933 176.117 0.108 0.000 1.088 235 I CA 1.796 63.165 61.300 0.116 0.000 1.357 235 I CB -0.219 37.918 38.000 0.228 0.000 1.051 235 I HN 0.664 nan 8.210 nan 0.000 0.409 236 D N -1.683 118.804 120.400 0.145 0.000 2.713 236 D HA 0.291 4.931 4.640 0.000 0.000 0.306 236 D C -0.601 175.766 176.300 0.112 0.000 1.299 236 D CA -0.861 53.198 54.000 0.099 0.000 0.823 236 D CB 0.773 41.611 40.800 0.064 0.000 1.353 236 D HN -0.158 nan 8.370 nan 0.000 0.447 237 R N -0.152 120.393 120.500 0.076 0.000 2.407 237 R HA 0.769 5.109 4.340 0.000 0.000 0.303 237 R C -0.033 176.303 176.300 0.059 0.000 0.981 237 R CA -0.818 55.328 56.100 0.077 0.000 0.905 237 R CB 1.851 32.185 30.300 0.058 0.000 1.099 237 R HN 0.633 nan 8.270 nan 0.000 0.459 238 R N 1.504 122.045 120.500 0.069 0.000 2.831 238 R HA 0.579 4.919 4.340 0.000 0.000 0.266 238 R C -2.983 173.354 176.300 0.061 0.000 1.051 238 R CA -2.172 53.947 56.100 0.031 0.000 0.943 238 R CB 1.379 31.657 30.300 -0.037 0.000 1.228 238 R HN 0.279 nan 8.270 nan 0.000 0.467 239 P HA 0.095 nan 4.420 nan 0.000 0.280 239 P C -1.157 176.209 177.300 0.110 0.000 1.244 239 P CA -0.246 62.901 63.100 0.078 0.000 0.784 239 P CB 0.449 32.173 31.700 0.041 0.000 0.913 240 F N 2.978 122.948 119.950 0.034 0.000 2.444 240 F HA 0.213 4.740 4.527 -0.000 0.000 0.360 240 F C 1.461 177.285 175.800 0.040 0.000 1.106 240 F CA 0.427 58.457 58.000 0.050 0.000 1.170 240 F CB 0.995 40.033 39.000 0.064 0.000 1.113 240 F HN 0.288 nan 8.300 nan 0.000 0.521 241 S N 3.409 118.861 115.700 -0.413 0.000 2.444 241 S HA 0.210 4.680 4.470 0.000 0.000 0.223 241 S C 0.354 174.717 174.600 -0.394 0.000 1.054 241 S CA 0.685 58.728 58.200 -0.262 0.000 0.947 241 S CB -0.247 62.843 63.200 -0.183 0.000 0.850 241 S HN 0.800 nan 8.310 nan 0.000 0.527 242 S N -0.524 114.742 115.700 -0.722 0.000 2.615 242 S HA 0.506 4.976 4.470 0.000 0.000 0.269 242 S C 0.159 174.417 174.600 -0.571 0.000 1.161 242 S CA -0.420 57.485 58.200 -0.492 0.000 0.817 242 S CB 0.825 63.931 63.200 -0.158 0.000 1.131 242 S HN 0.247 nan 8.310 nan 0.000 0.467 243 L N 1.136 122.339 121.223 -0.033 0.000 2.017 243 L HA 0.054 4.394 4.340 0.000 0.000 0.208 243 L C 1.785 178.694 176.870 0.065 0.000 1.073 243 L CA 2.249 57.189 54.840 0.167 0.000 0.745 243 L CB -0.906 41.288 42.059 0.225 0.000 0.894 243 L HN 0.830 nan 8.230 nan 0.000 0.432 244 D N -0.554 119.852 120.400 0.011 0.000 2.123 244 D HA -0.209 4.431 4.640 0.000 0.000 0.196 244 D C 1.982 178.274 176.300 -0.013 0.000 0.992 244 D CA 1.260 55.260 54.000 0.000 0.000 0.833 244 D CB -0.287 40.502 40.800 -0.019 0.000 0.954 244 D HN 0.351 nan 8.370 nan 0.000 0.455 245 N N -0.321 118.337 118.700 -0.069 0.000 2.188 245 N HA -0.085 4.655 4.740 0.000 0.000 0.184 245 N C 1.523 177.009 175.510 -0.040 0.000 1.018 245 N CA 1.191 54.194 53.050 -0.077 0.000 0.858 245 N CB -0.182 38.220 38.487 -0.141 0.000 0.989 245 N HN 0.025 nan 8.380 nan 0.000 0.426 246 T N -0.375 114.154 114.554 -0.043 0.000 2.708 246 T HA -0.058 4.292 4.350 0.000 0.000 0.266 246 T C 1.956 176.796 174.700 0.233 0.000 1.037 246 T CA 1.178 63.340 62.100 0.104 0.000 1.146 246 T CB -0.350 68.639 68.868 0.201 0.000 0.865 246 T HN -0.007 nan 8.240 nan 0.000 0.435 247 V N 2.072 122.128 119.914 0.236 0.000 2.407 247 V HA -0.172 3.948 4.120 0.000 0.000 0.248 247 V C 2.357 178.580 176.094 0.215 0.000 1.055 247 V CA 1.670 64.125 62.300 0.258 0.000 1.049 247 V CB -0.589 31.344 31.823 0.182 0.000 0.662 247 V HN 0.416 nan 8.190 nan 0.000 0.455 248 D N 0.016 120.497 120.400 0.134 0.000 2.104 248 D HA -0.173 4.467 4.640 0.000 0.000 0.194 248 D C 2.237 178.649 176.300 0.187 0.000 0.994 248 D CA 1.429 55.508 54.000 0.131 0.000 0.830 248 D CB -0.165 40.666 40.800 0.050 0.000 0.959 248 D HN 0.567 nan 8.370 nan 0.000 0.452 249 E N -0.158 120.132 120.200 0.150 0.000 2.106 249 E HA -0.105 4.245 4.350 0.000 0.000 0.192 249 E C 2.243 179.063 176.600 0.366 0.000 0.984 249 E CA 0.670 57.155 56.400 0.141 0.000 0.806 249 E CB -0.054 29.610 29.700 -0.060 0.000 0.750 249 E HN 0.273 nan 8.360 nan 0.000 0.458 250 M N -0.177 119.676 119.600 0.420 0.000 2.086 250 M HA -0.133 4.347 4.480 0.000 0.000 0.261 250 M C 2.160 178.593 176.300 0.221 0.000 1.067 250 M CA 1.313 56.798 55.300 0.307 0.000 1.116 250 M CB -0.236 32.493 32.600 0.215 0.000 1.348 250 M HN 0.112 nan 8.290 nan 0.000 0.407 251 F N 1.502 121.518 119.950 0.111 0.000 2.134 251 F HA -0.229 4.298 4.527 0.000 0.000 0.299 251 F C 1.826 177.650 175.800 0.041 0.000 1.097 251 F CA 1.748 59.783 58.000 0.058 0.000 1.264 251 F CB -0.279 38.745 39.000 0.040 0.000 1.001 251 F HN 0.113 nan 8.300 nan 0.000 0.479 252 D N -0.363 120.121 120.400 0.141 0.000 2.117 252 D HA -0.156 4.484 4.640 0.000 0.000 0.197 252 D C 2.315 178.581 176.300 -0.056 0.000 0.987 252 D CA 1.978 55.992 54.000 0.023 0.000 0.829 252 D CB -0.735 40.118 40.800 0.088 0.000 0.961 252 D HN 0.275 nan 8.370 nan 0.000 0.460 253 T N 0.987 115.563 114.554 0.036 0.000 2.746 253 T HA -0.076 4.274 4.350 0.000 0.000 0.267 253 T C 2.208 176.861 174.700 -0.079 0.000 1.039 253 T CA 0.551 62.672 62.100 0.034 0.000 1.142 253 T CB -0.283 68.688 68.868 0.172 0.000 0.866 253 T HN 0.131 nan 8.240 nan 0.000 0.444 254 L N 0.408 121.540 121.223 -0.152 0.000 2.079 254 L HA -0.074 4.266 4.340 0.000 0.000 0.210 254 L C 2.461 179.138 176.870 -0.322 0.000 1.081 254 L CA 1.135 55.841 54.840 -0.223 0.000 0.752 254 L CB -0.648 41.251 42.059 -0.266 0.000 0.896 254 L HN 0.262 nan 8.230 nan 0.000 0.433 255 L N -0.513 120.465 121.223 -0.409 0.000 2.056 255 L HA -0.143 4.197 4.340 0.000 0.000 0.207 255 L C 2.476 179.232 176.870 -0.190 0.000 1.078 255 L CA 1.161 55.793 54.840 -0.346 0.000 0.749 255 L CB -0.512 41.332 42.059 -0.358 0.000 0.901 255 L HN 0.275 nan 8.230 nan 0.000 0.433 256 V N -4.117 115.719 119.914 -0.129 0.000 3.235 256 V HA 0.084 4.205 4.120 0.000 0.000 0.259 256 V C 1.298 177.365 176.094 -0.044 0.000 1.133 256 V CA 1.061 63.321 62.300 -0.067 0.000 1.128 256 V CB -0.388 31.412 31.823 -0.038 0.000 0.757 256 V HN 0.332 nan 8.190 nan 0.000 0.469 257 N N 1.303 119.970 118.700 -0.055 0.000 2.230 257 N HA 0.254 4.994 4.740 0.000 0.000 0.202 257 N C 1.675 177.177 175.510 -0.013 0.000 1.119 257 N CA 0.851 53.882 53.050 -0.032 0.000 0.851 257 N CB 0.577 39.038 38.487 -0.043 0.000 0.990 257 N HN 0.558 nan 8.380 nan 0.000 0.497 258 G N -0.313 108.471 108.800 -0.027 0.000 2.408 258 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 258 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 258 G C 0.739 175.719 174.900 0.133 0.000 1.150 258 G CA 0.304 45.427 45.100 0.038 0.000 0.776 258 G HN 0.336 nan 8.290 nan 0.000 0.542 259 S N -0.216 115.540 115.700 0.093 0.000 2.516 259 S HA 0.396 4.866 4.470 0.000 0.000 0.282 259 S C -1.138 173.605 174.600 0.239 0.000 1.286 259 S CA -0.423 57.858 58.200 0.135 0.000 1.066 259 S CB 0.235 63.508 63.200 0.123 0.000 0.884 259 S HN 0.313 nan 8.310 nan 0.000 0.491 260 Y N 4.118 124.418 120.300 -0.001 0.000 2.424 260 Y HA 0.397 4.947 4.550 0.000 0.000 0.323 260 Y C -1.600 174.247 175.900 -0.088 0.000 1.174 260 Y CA -0.999 57.110 58.100 0.016 0.000 1.060 260 Y CB 0.948 39.400 38.460 -0.013 0.000 1.314 260 Y HN 0.863 nan 8.280 nan 0.000 0.439 261 H N 5.396 124.268 119.070 -0.331 0.000 2.589 261 H HA 0.877 5.433 4.556 0.000 0.000 0.351 261 H C -0.573 174.410 175.328 -0.576 0.000 1.074 261 H CA -0.764 55.066 56.048 -0.364 0.000 1.203 261 H CB 1.418 31.087 29.762 -0.157 0.000 1.558 261 H HN 0.674 nan 8.280 nan 0.000 0.522 262 R N 1.259 121.511 120.500 -0.413 0.000 2.752 262 R HA 0.405 4.745 4.340 0.000 0.000 0.277 262 R C -1.613 174.585 176.300 -0.170 0.000 1.024 262 R CA -0.750 55.147 56.100 -0.338 0.000 0.866 262 R CB 0.131 30.091 30.300 -0.567 0.000 1.278 262 R HN 0.517 nan 8.270 nan 0.000 0.473 263 T N 1.631 116.130 114.554 -0.092 0.000 2.837 263 T HA 0.634 4.984 4.350 0.000 0.000 0.285 263 T C -0.314 174.381 174.700 -0.009 0.000 0.984 263 T CA -0.499 61.583 62.100 -0.031 0.000 1.049 263 T CB 0.521 69.382 68.868 -0.013 0.000 0.947 263 T HN 0.302 nan 8.240 nan 0.000 0.472 264 L N 3.748 124.992 121.223 0.036 0.000 2.406 264 L HA 0.526 4.866 4.340 0.000 0.000 0.272 264 L C 0.325 177.285 176.870 0.150 0.000 0.980 264 L CA -0.999 53.883 54.840 0.071 0.000 0.831 264 L CB 1.823 43.925 42.059 0.072 0.000 1.253 264 L HN 0.411 nan 8.230 nan 0.000 0.406 265 R N 2.880 123.455 120.500 0.125 0.000 2.490 265 R HA 0.619 4.959 4.340 0.000 0.000 0.278 265 R C -0.924 175.628 176.300 0.420 0.000 1.069 265 R CA -0.345 55.873 56.100 0.196 0.000 1.080 265 R CB 1.024 31.369 30.300 0.075 0.000 1.030 265 R HN 0.469 nan 8.270 nan 0.000 0.491 266 F N -1.296 118.900 119.950 0.410 0.000 2.599 266 F HA 0.406 4.933 4.527 0.000 0.000 0.311 266 F C -1.066 175.018 175.800 0.474 0.000 1.076 266 F CA -1.691 56.590 58.000 0.467 0.000 0.937 266 F CB 1.099 40.238 39.000 0.232 0.000 1.282 266 F HN 0.525 nan 8.300 nan 0.000 0.460 267 W N 4.843 126.233 121.300 0.149 0.000 2.388 267 W HA 0.188 4.848 4.660 -0.000 0.000 0.308 267 W C -0.749 175.678 176.519 -0.153 0.000 1.263 267 W CA -0.121 56.940 57.345 -0.474 0.000 1.286 267 W CB 0.956 30.073 29.460 -0.570 0.000 1.294 267 W HN 0.672 nan 8.180 nan 0.000 0.493 268 D N 6.610 126.456 120.400 -0.922 0.000 2.380 268 D HA -0.063 4.577 4.640 0.000 0.000 0.230 268 D C 0.689 176.422 176.300 -0.945 0.000 1.154 268 D CA -0.320 53.263 54.000 -0.695 0.000 0.859 268 D CB 0.418 40.816 40.800 -0.671 0.000 1.045 268 D HN 0.497 nan 8.370 nan 0.000 0.495 269 Y N 2.115 122.195 120.300 -0.366 0.000 2.571 269 Y HA 0.053 4.603 4.550 0.000 0.000 0.294 269 Y C 1.808 177.710 175.900 0.004 0.000 1.141 269 Y CA 0.378 58.425 58.100 -0.088 0.000 1.308 269 Y CB -0.340 38.255 38.460 0.226 0.000 1.002 269 Y HN 0.317 nan 8.280 nan 0.000 0.551 270 Q N 0.445 120.002 119.800 -0.405 0.000 2.137 270 Q HA -0.089 4.251 4.340 0.000 0.000 0.198 270 Q C 1.896 177.807 176.000 -0.148 0.000 0.960 270 Q CA 1.376 57.068 55.803 -0.186 0.000 0.847 270 Q CB -0.007 28.559 28.738 -0.287 0.000 0.915 270 Q HN 0.667 nan 8.270 nan 0.000 0.448 271 Q N -0.846 118.775 119.800 -0.298 0.000 2.402 271 Q HA 0.108 4.448 4.340 0.000 0.000 0.206 271 Q C 0.468 176.249 176.000 -0.364 0.000 0.919 271 Q CA 0.463 56.095 55.803 -0.285 0.000 0.923 271 Q CB 0.908 29.449 28.738 -0.327 0.000 1.048 271 Q HN 0.466 nan 8.270 nan 0.000 0.515 272 G N 2.363 110.808 108.800 -0.591 0.000 2.298 272 G HA2 -0.251 3.709 3.960 0.000 0.000 0.287 272 G HA3 -0.251 3.709 3.960 0.000 0.000 0.287 272 G C -0.105 174.119 174.900 -1.127 0.000 1.075 272 G CA 0.494 45.053 45.100 -0.902 0.000 0.960 272 G HN 0.384 nan 8.290 nan 0.000 0.502 273 S N -1.930 112.787 115.700 -1.638 0.000 2.570 273 S HA 0.684 5.154 4.470 0.000 0.000 0.270 273 S C -0.557 173.371 174.600 -1.120 0.000 1.149 273 S CA -1.242 56.279 58.200 -1.133 0.000 0.837 273 S CB 1.146 64.055 63.200 -0.484 0.000 1.124 273 S HN 0.627 nan 8.310 nan 0.000 0.465 274 W N 1.121 122.247 121.300 -0.290 0.000 2.238 274 W HA 0.523 5.183 4.660 -0.000 0.000 0.321 274 W C 0.456 176.771 176.519 -0.340 0.000 1.293 274 W CA 0.113 57.360 57.345 -0.164 0.000 1.204 274 W CB 0.610 30.104 29.460 0.057 0.000 1.167 274 W HN 0.468 nan 8.180 nan 0.000 0.553 275 Q N 2.871 122.479 119.800 -0.321 0.000 2.322 275 Q HA 0.214 4.554 4.340 0.000 0.000 0.265 275 Q C -0.496 175.381 176.000 -0.204 0.000 0.985 275 Q CA -0.557 54.974 55.803 -0.453 0.000 0.849 275 Q CB 1.340 29.443 28.738 -1.058 0.000 1.274 275 Q HN 0.421 nan 8.270 nan 0.000 0.449 276 E N 2.174 122.337 120.200 -0.061 0.000 2.130 276 E HA 0.159 4.509 4.350 0.000 0.000 0.284 276 E C -0.681 175.955 176.600 0.060 0.000 1.018 276 E CA -0.167 56.244 56.400 0.018 0.000 0.817 276 E CB 1.220 30.925 29.700 0.008 0.000 1.078 276 E HN 0.421 nan 8.360 nan 0.000 0.396 277 E N 3.317 123.593 120.200 0.128 0.000 2.191 277 E HA 0.122 4.472 4.350 0.000 0.000 0.263 277 E C -0.945 175.703 176.600 0.080 0.000 0.881 277 E CA -0.564 55.929 56.400 0.155 0.000 0.757 277 E CB 1.321 31.208 29.700 0.311 0.000 1.147 277 E HN 0.338 nan 8.360 nan 0.000 0.414 278 Q N 2.384 122.211 119.800 0.045 0.000 2.332 278 Q HA 0.095 4.435 4.340 0.000 0.000 0.263 278 Q C -0.738 175.259 176.000 -0.005 0.000 0.979 278 Q CA 0.412 56.222 55.803 0.012 0.000 0.885 278 Q CB 0.854 29.605 28.738 0.021 0.000 1.218 278 Q HN 0.381 nan 8.270 nan 0.000 0.405 279 Q N 1.537 121.304 119.800 -0.055 0.000 2.372 279 Q HA 0.455 4.795 4.340 0.000 0.000 0.273 279 Q C -1.222 174.671 176.000 -0.180 0.000 1.078 279 Q CA -0.492 55.259 55.803 -0.088 0.000 0.806 279 Q CB 2.579 31.272 28.738 -0.075 0.000 1.332 279 Q HN 0.563 nan 8.270 nan 0.000 0.435 280 T N 2.096 116.533 114.554 -0.195 0.000 2.824 280 T HA 0.508 4.858 4.350 0.000 0.000 0.282 280 T C -0.508 174.051 174.700 -0.235 0.000 0.993 280 T CA -0.765 61.121 62.100 -0.357 0.000 0.967 280 T CB 1.363 70.030 68.868 -0.335 0.000 0.960 280 T HN 0.237 nan 8.240 nan 0.000 0.441 281 K N 2.427 122.695 120.400 -0.220 0.000 2.207 281 K HA 0.540 4.860 4.320 0.000 0.000 0.255 281 K C -0.375 176.210 176.600 -0.025 0.000 0.941 281 K CA -1.190 55.064 56.287 -0.055 0.000 0.825 281 K CB 1.453 33.982 32.500 0.049 0.000 1.119 281 K HN 0.334 nan 8.250 nan 0.000 0.430 282 Q N 2.079 121.900 119.800 0.036 0.000 2.226 282 Q HA 0.384 4.724 4.340 0.000 0.000 0.256 282 Q C -2.295 173.750 176.000 0.075 0.000 0.962 282 Q CA -2.173 53.654 55.803 0.040 0.000 0.887 282 Q CB 1.181 29.934 28.738 0.025 0.000 1.282 282 Q HN 0.440 nan 8.270 nan 0.000 0.449 283 P HA 0.128 nan 4.420 nan 0.000 0.272 283 P C -0.243 176.972 177.300 -0.141 0.000 1.230 283 P CA -0.242 62.813 63.100 -0.076 0.000 0.788 283 P CB 0.767 32.428 31.700 -0.064 0.000 0.949 284 L N 1.788 122.820 121.223 -0.318 0.000 2.456 284 L HA 0.128 4.468 4.340 0.000 0.000 0.272 284 L C 1.188 177.974 176.870 -0.140 0.000 1.189 284 L CA 0.526 55.221 54.840 -0.242 0.000 0.846 284 L CB -0.158 41.700 42.059 -0.334 0.000 1.111 284 L HN 0.474 nan 8.230 nan 0.000 0.475 285 Q N 1.307 121.062 119.800 -0.074 0.000 2.590 285 Q HA 0.342 4.682 4.340 0.000 0.000 0.295 285 Q C -0.957 175.036 176.000 -0.013 0.000 0.973 285 Q CA -0.934 54.846 55.803 -0.040 0.000 0.768 285 Q CB 1.530 30.251 28.738 -0.028 0.000 1.479 285 Q HN 0.456 nan 8.270 nan 0.000 0.419 286 S N -0.685 115.014 115.700 -0.000 0.000 2.573 286 S HA 0.290 4.760 4.470 0.000 0.000 0.297 286 S C 1.138 175.740 174.600 0.003 0.000 1.280 286 S CA 1.795 60.000 58.200 0.008 0.000 1.061 286 S CB -0.554 62.651 63.200 0.009 0.000 0.812 286 S HN 1.220 nan 8.310 nan 0.000 0.500 287 G N 4.014 112.817 108.800 0.005 0.000 2.234 287 G HA2 -0.180 3.780 3.960 0.000 0.000 0.235 287 G HA3 -0.180 3.780 3.960 0.000 0.000 0.235 287 G C -0.265 174.636 174.900 0.002 0.000 0.997 287 G CA 0.109 45.211 45.100 0.002 0.000 0.623 287 G HN 0.714 nan 8.290 nan 0.000 0.514 288 D N 0.979 121.380 120.400 0.002 0.000 2.372 288 D HA 0.525 5.165 4.640 0.000 0.000 0.243 288 D C 0.898 177.199 176.300 0.001 0.000 1.121 288 D CA 0.159 54.160 54.000 0.001 0.000 0.898 288 D CB 0.595 41.394 40.800 -0.002 0.000 1.202 288 D HN 0.429 nan 8.370 nan 0.000 0.428 289 R N 0.532 121.031 120.500 -0.003 0.000 2.393 289 R HA 0.601 4.941 4.340 0.000 0.000 0.310 289 R C -0.396 175.892 176.300 -0.019 0.000 0.968 289 R CA -0.941 55.153 56.100 -0.011 0.000 0.867 289 R CB 1.657 31.949 30.300 -0.013 0.000 1.124 289 R HN 0.272 nan 8.270 nan 0.000 0.450 290 V N -0.142 119.755 119.914 -0.028 0.000 3.102 290 V HA 0.643 4.763 4.120 0.000 0.000 0.312 290 V C -0.353 175.680 176.094 -0.102 0.000 1.135 290 V CA -1.099 61.174 62.300 -0.044 0.000 1.022 290 V CB 2.085 33.904 31.823 -0.006 0.000 1.056 290 V HN 0.633 nan 8.190 nan 0.000 0.436 291 I N 2.382 122.855 120.570 -0.162 0.000 2.359 291 I HA 0.737 4.907 4.170 0.000 0.000 0.294 291 I C 0.450 176.460 176.117 -0.178 0.000 0.987 291 I CA -0.556 60.567 61.300 -0.294 0.000 1.225 291 I CB 1.706 39.361 38.000 -0.574 0.000 1.366 291 I HN 0.979 nan 8.210 nan 0.000 0.466 292 A N 7.120 129.874 122.820 -0.110 0.000 2.304 292 A HA 0.710 5.030 4.320 0.000 0.000 0.323 292 A C -1.042 176.537 177.584 -0.008 0.000 1.195 292 A CA -0.450 51.596 52.037 0.014 0.000 0.826 292 A CB 1.129 20.232 19.000 0.172 0.000 1.184 292 A HN 0.577 nan 8.150 nan 0.000 0.496 293 L N 3.869 125.105 121.223 0.022 0.000 2.316 293 L HA 0.622 4.962 4.340 0.000 0.000 0.280 293 L C -1.115 175.824 176.870 0.115 0.000 1.006 293 L CA -0.273 54.590 54.840 0.038 0.000 0.836 293 L CB 1.535 43.604 42.059 0.016 0.000 1.221 293 L HN 0.341 nan 8.230 nan 0.000 0.418 294 V N 5.248 125.237 119.914 0.126 0.000 2.333 294 V HA 0.462 4.582 4.120 0.000 0.000 0.274 294 V C -0.227 175.961 176.094 0.157 0.000 1.028 294 V CA -0.455 61.934 62.300 0.148 0.000 0.851 294 V CB 1.098 32.985 31.823 0.106 0.000 1.000 294 V HN 0.869 nan 8.190 nan 0.000 0.456 295 N N 3.925 122.747 118.700 0.203 0.000 2.354 295 N HA 0.282 5.022 4.740 0.000 0.000 0.287 295 N C -0.559 175.066 175.510 0.191 0.000 1.016 295 N CA -0.532 52.644 53.050 0.209 0.000 0.871 295 N CB 1.364 39.973 38.487 0.205 0.000 1.299 295 N HN 0.584 nan 8.380 nan 0.000 0.482 296 N N 3.615 122.386 118.700 0.119 0.000 2.442 296 N HA 0.114 4.854 4.740 0.000 0.000 0.265 296 N C 0.508 176.078 175.510 0.100 0.000 1.138 296 N CA 0.047 53.161 53.050 0.107 0.000 0.956 296 N CB 0.487 38.987 38.487 0.021 0.000 1.067 296 N HN 0.663 nan 8.380 nan 0.000 0.474 297 L N 2.358 123.651 121.223 0.117 0.000 2.478 297 L HA 0.199 4.539 4.340 0.000 0.000 0.223 297 L C 1.524 178.438 176.870 0.073 0.000 1.140 297 L CA 0.810 55.700 54.840 0.082 0.000 0.842 297 L CB -0.144 41.949 42.059 0.056 0.000 0.953 297 L HN 0.873 nan 8.230 nan 0.000 0.452 298 G N -1.529 107.309 108.800 0.063 0.000 4.197 298 G HA2 0.010 3.970 3.960 0.000 0.000 0.197 298 G HA3 0.010 3.970 3.960 0.000 0.000 0.197 298 G C 0.481 175.398 174.900 0.028 0.000 1.033 298 G CA 0.219 45.345 45.100 0.043 0.000 0.876 298 G HN 0.126 nan 8.290 nan 0.000 0.314 299 A N 1.111 123.953 122.820 0.036 0.000 2.676 299 A HA 0.665 4.985 4.320 0.000 0.000 0.297 299 A C 0.299 177.900 177.584 0.029 0.000 1.132 299 A CA 0.461 52.512 52.037 0.023 0.000 0.972 299 A CB 0.077 19.087 19.000 0.017 0.000 1.197 299 A HN 0.268 nan 8.150 nan 0.000 0.524 300 T N 3.347 117.927 114.554 0.043 0.000 2.744 300 T HA 0.457 4.808 4.350 0.000 0.000 0.291 300 T C -2.669 172.034 174.700 0.006 0.000 0.957 300 T CA -0.897 61.230 62.100 0.046 0.000 1.002 300 T CB 1.075 70.002 68.868 0.100 0.000 0.919 300 T HN 0.172 nan 8.240 nan 0.000 0.468 301 P HA 0.076 nan 4.420 nan 0.000 0.267 301 P C 0.919 178.200 177.300 -0.031 0.000 1.200 301 P CA -0.515 62.580 63.100 -0.008 0.000 0.772 301 P CB 0.527 32.230 31.700 0.006 0.000 0.855 302 L N 3.365 124.567 121.223 -0.035 0.000 2.079 302 L HA -0.222 4.118 4.340 0.000 0.000 0.210 302 L C 2.098 178.944 176.870 -0.040 0.000 1.081 302 L CA 2.411 57.198 54.840 -0.088 0.000 0.752 302 L CB -1.422 40.606 42.059 -0.051 0.000 0.896 302 L HN 0.432 nan 8.230 nan 0.000 0.433 303 S N -1.092 114.646 115.700 0.065 0.000 2.374 303 S HA -0.285 4.185 4.470 0.000 0.000 0.227 303 S C 1.845 176.496 174.600 0.085 0.000 1.037 303 S CA 1.600 59.880 58.200 0.134 0.000 1.024 303 S CB -0.863 62.390 63.200 0.088 0.000 0.861 303 S HN 0.658 nan 8.310 nan 0.000 0.456 304 E N 1.212 121.418 120.200 0.009 0.000 2.106 304 E HA 0.015 4.365 4.350 0.000 0.000 0.192 304 E C 2.097 178.623 176.600 -0.123 0.000 0.984 304 E CA 1.063 57.443 56.400 -0.034 0.000 0.806 304 E CB -0.363 29.313 29.700 -0.040 0.000 0.750 304 E HN 0.509 nan 8.360 nan 0.000 0.458 305 L N -0.165 120.952 121.223 -0.177 0.000 2.083 305 L HA -0.207 4.133 4.340 0.000 0.000 0.209 305 L C 2.140 178.910 176.870 -0.166 0.000 1.083 305 L CA 1.256 55.941 54.840 -0.258 0.000 0.752 305 L CB -0.475 41.408 42.059 -0.294 0.000 0.899 305 L HN 0.241 nan 8.230 nan 0.000 0.433 306 Y N -0.143 120.151 120.300 -0.010 0.000 2.293 306 Y HA -0.154 4.396 4.550 0.000 0.000 0.291 306 Y C 2.597 178.529 175.900 0.053 0.000 1.137 306 Y CA 0.753 58.880 58.100 0.045 0.000 1.202 306 Y CB -0.451 38.027 38.460 0.031 0.000 0.990 306 Y HN 0.167 nan 8.280 nan 0.000 0.537 307 G N -0.669 108.219 108.800 0.146 0.000 2.408 307 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 307 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 307 G C 1.708 176.626 174.900 0.030 0.000 1.150 307 G CA 1.079 46.225 45.100 0.077 0.000 0.776 307 G HN 0.238 nan 8.290 nan 0.000 0.542 308 V N -0.094 119.795 119.914 -0.041 0.000 2.295 308 V HA -0.221 3.899 4.120 0.000 0.000 0.246 308 V C 2.296 178.407 176.094 0.029 0.000 1.049 308 V CA 1.832 64.081 62.300 -0.084 0.000 1.024 308 V CB -0.680 30.946 31.823 -0.328 0.000 0.648 308 V HN 0.468 nan 8.190 nan 0.000 0.447 309 Y N 1.606 121.888 120.300 -0.031 0.000 2.224 309 Y HA -0.265 4.285 4.550 -0.000 0.000 0.289 309 Y C 2.453 178.362 175.900 0.015 0.000 1.146 309 Y CA 2.034 60.142 58.100 0.015 0.000 1.182 309 Y CB -0.487 38.015 38.460 0.070 0.000 0.983 309 Y HN 0.411 nan 8.280 nan 0.000 0.524 310 N N 0.037 118.755 118.700 0.031 0.000 2.084 310 N HA -0.228 4.512 4.740 0.000 0.000 0.190 310 N C 1.989 177.409 175.510 -0.150 0.000 1.030 310 N CA 1.534 54.543 53.050 -0.070 0.000 0.849 310 N CB -0.268 38.226 38.487 0.012 0.000 1.012 310 N HN 0.149 nan 8.380 nan 0.000 0.423 311 R N 0.205 120.642 120.500 -0.105 0.000 2.075 311 R HA 0.021 4.361 4.340 0.000 0.000 0.232 311 R C 2.005 178.183 176.300 -0.203 0.000 1.126 311 R CA 0.858 56.885 56.100 -0.122 0.000 0.963 311 R CB -1.109 29.154 30.300 -0.062 0.000 0.858 311 R HN 0.381 nan 8.270 nan 0.000 0.435 312 L N 0.731 121.832 121.223 -0.204 0.000 2.043 312 L HA -0.185 4.155 4.340 0.000 0.000 0.212 312 L C 2.061 178.708 176.870 -0.372 0.000 1.075 312 L CA 2.711 57.396 54.840 -0.259 0.000 0.752 312 L CB -1.218 40.760 42.059 -0.135 0.000 0.891 312 L HN 0.547 nan 8.230 nan 0.000 0.432 313 T N -5.105 109.175 114.554 -0.457 0.000 2.746 313 T HA -0.191 4.159 4.350 0.000 0.000 0.267 313 T C 1.805 176.337 174.700 -0.279 0.000 1.039 313 T CA 1.822 63.683 62.100 -0.398 0.000 1.142 313 T CB -1.229 67.382 68.868 -0.428 0.000 0.866 313 T HN 0.384 nan 8.240 nan 0.000 0.444 314 T N 1.803 116.204 114.554 -0.256 0.000 2.684 314 T HA -0.068 4.282 4.350 0.000 0.000 0.267 314 T C 2.248 176.788 174.700 -0.266 0.000 1.036 314 T CA 1.105 63.079 62.100 -0.209 0.000 1.148 314 T CB -0.214 68.552 68.868 -0.170 0.000 0.863 314 T HN 0.257 nan 8.240 nan 0.000 0.436 315 R N 0.629 120.880 120.500 -0.415 0.000 2.081 315 R HA 0.049 4.389 4.340 0.000 0.000 0.235 315 R C 2.758 178.666 176.300 -0.654 0.000 1.131 315 R CA 0.727 56.422 56.100 -0.674 0.000 0.960 315 R CB -1.563 28.023 30.300 -1.190 0.000 0.856 315 R HN 0.418 nan 8.270 nan 0.000 0.436 316 C N 0.707 119.701 119.300 -0.511 0.000 2.436 316 C HA -0.098 4.362 4.460 0.000 0.000 0.277 316 C C 2.800 177.738 174.990 -0.086 0.000 1.241 316 C CA 0.652 59.575 59.018 -0.159 0.000 1.721 316 C CB -0.800 26.886 27.740 -0.090 0.000 2.043 316 C HN 0.535 nan 8.230 nan 0.000 0.472 317 Q N 0.189 119.916 119.800 -0.122 0.000 2.096 317 Q HA -0.266 4.074 4.340 0.000 0.000 0.204 317 Q C 2.276 178.240 176.000 -0.060 0.000 0.982 317 Q CA 1.788 57.544 55.803 -0.078 0.000 0.850 317 Q CB -0.200 28.486 28.738 -0.086 0.000 0.901 317 Q HN 0.716 nan 8.270 nan 0.000 0.422 318 Q N -0.648 119.101 119.800 -0.085 0.000 2.096 318 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 318 Q C 1.765 177.763 176.000 -0.003 0.000 0.982 318 Q CA 1.398 57.171 55.803 -0.049 0.000 0.850 318 Q CB -0.120 28.578 28.738 -0.067 0.000 0.901 318 Q HN 0.386 nan 8.270 nan 0.000 0.422 319 A N -0.102 122.736 122.820 0.030 0.000 2.235 319 A HA 0.270 4.590 4.320 0.000 0.000 0.208 319 A C 1.448 179.070 177.584 0.063 0.000 1.172 319 A CA 0.762 52.859 52.037 0.099 0.000 0.786 319 A CB -0.325 18.841 19.000 0.278 0.000 0.804 319 A HN 0.479 nan 8.150 nan 0.000 0.479 320 G N -1.246 107.573 108.800 0.031 0.000 2.136 320 G HA2 -0.194 3.766 3.960 0.000 0.000 0.242 320 G HA3 -0.194 3.766 3.960 0.000 0.000 0.242 320 G C -0.042 174.872 174.900 0.022 0.000 0.989 320 G CA 0.264 45.375 45.100 0.018 0.000 0.682 320 G HN 0.436 nan 8.290 nan 0.000 0.522 321 L N 1.050 122.295 121.223 0.037 0.000 2.289 321 L HA 0.521 4.861 4.340 0.000 0.000 0.285 321 L C 0.309 177.186 176.870 0.011 0.000 1.049 321 L CA -0.486 54.376 54.840 0.037 0.000 0.804 321 L CB 1.675 43.786 42.059 0.087 0.000 1.195 321 L HN 0.076 nan 8.230 nan 0.000 0.428 322 T N 4.380 118.936 114.554 0.003 0.000 2.743 322 T HA 0.458 4.808 4.350 0.000 0.000 0.292 322 T C 0.200 174.894 174.700 -0.009 0.000 0.972 322 T CA -0.290 61.806 62.100 -0.007 0.000 0.967 322 T CB 0.484 69.347 68.868 -0.008 0.000 0.926 322 T HN 0.274 nan 8.240 nan 0.000 0.459 323 I N 3.831 124.395 120.570 -0.009 0.000 2.379 323 I HA 0.130 4.300 4.170 0.000 0.000 0.290 323 I C 1.431 177.544 176.117 -0.008 0.000 1.063 323 I CA -0.232 61.067 61.300 -0.000 0.000 1.351 323 I CB 0.870 38.891 38.000 0.034 0.000 1.410 323 I HN 0.640 nan 8.210 nan 0.000 0.505 324 E N 5.777 125.951 120.200 -0.043 0.000 2.216 324 E HA 0.144 4.494 4.350 0.000 0.000 0.192 324 E C 0.357 176.910 176.600 -0.078 0.000 0.973 324 E CA 0.608 56.977 56.400 -0.052 0.000 0.851 324 E CB 0.485 30.147 29.700 -0.064 0.000 0.804 324 E HN 0.507 nan 8.360 nan 0.000 0.477 325 R N 0.742 121.151 120.500 -0.150 0.000 2.739 325 R HA 0.386 4.726 4.340 0.000 0.000 0.271 325 R C -0.620 175.556 176.300 -0.207 0.000 1.010 325 R CA -0.699 55.276 56.100 -0.209 0.000 0.897 325 R CB 1.395 31.403 30.300 -0.487 0.000 1.236 325 R HN 0.145 nan 8.270 nan 0.000 0.466 326 N N -0.499 118.102 118.700 -0.165 0.000 2.525 326 N HA 0.635 5.375 4.740 0.000 0.000 0.270 326 N C -1.603 173.839 175.510 -0.113 0.000 1.321 326 N CA -0.884 52.069 53.050 -0.161 0.000 0.797 326 N CB 1.473 39.806 38.487 -0.255 0.000 1.529 326 N HN 0.295 nan 8.380 nan 0.000 0.491 327 L N 0.558 121.729 121.223 -0.087 0.000 2.438 327 L HA 0.642 4.982 4.340 0.000 0.000 0.270 327 L C -1.723 175.158 176.870 0.019 0.000 0.972 327 L CA -0.607 54.226 54.840 -0.011 0.000 0.831 327 L CB 1.470 43.499 42.059 -0.050 0.000 1.273 327 L HN 0.776 nan 8.230 nan 0.000 0.405 328 I N 4.595 125.219 120.570 0.090 0.000 2.468 328 I HA 0.828 4.998 4.170 0.000 0.000 0.285 328 I C 0.285 176.486 176.117 0.141 0.000 1.039 328 I CA -0.192 61.123 61.300 0.024 0.000 1.074 328 I CB 1.657 39.501 38.000 -0.260 0.000 1.228 328 I HN 0.722 nan 8.210 nan 0.000 0.436 329 G N 4.142 113.034 108.800 0.153 0.000 2.333 329 G HA2 0.476 4.436 3.960 0.000 0.000 0.288 329 G HA3 0.476 4.436 3.960 0.000 0.000 0.288 329 G C -1.849 172.895 174.900 -0.261 0.000 1.286 329 G CA -0.219 44.816 45.100 -0.109 0.000 0.865 329 G HN 0.671 nan 8.290 nan 0.000 0.506 330 A N -0.297 122.230 122.820 -0.490 0.000 2.506 330 A HA 0.718 5.038 4.320 0.000 0.000 0.320 330 A C -0.139 177.157 177.584 -0.480 0.000 1.424 330 A CA -0.288 51.558 52.037 -0.319 0.000 1.044 330 A CB -0.310 18.582 19.000 -0.181 0.000 1.140 330 A HN 0.773 nan 8.150 nan 0.000 0.538 331 Y N 0.734 121.107 120.300 0.122 0.000 2.444 331 Y HA 0.243 4.793 4.550 -0.000 0.000 0.252 331 Y C 0.851 176.872 175.900 0.200 0.000 1.091 331 Y CA -0.118 58.107 58.100 0.208 0.000 1.276 331 Y CB 1.207 39.800 38.460 0.223 0.000 1.170 331 Y HN 0.647 nan 8.280 nan 0.000 0.517 332 C N 2.229 121.665 119.300 0.226 0.000 3.027 332 C HA 0.532 4.992 4.460 0.000 0.000 0.350 332 C C 0.073 175.126 174.990 0.105 0.000 1.042 332 C CA -0.386 58.714 59.018 0.138 0.000 1.350 332 C CB -1.068 26.719 27.740 0.077 0.000 1.809 332 C HN 0.436 nan 8.230 nan 0.000 0.513 333 T N 1.352 115.990 114.554 0.140 0.000 2.893 333 T HA 0.739 5.089 4.350 0.000 0.000 0.279 333 T C -0.002 174.848 174.700 0.251 0.000 0.991 333 T CA -0.537 61.648 62.100 0.140 0.000 0.950 333 T CB 1.688 70.612 68.868 0.093 0.000 1.223 333 T HN 0.928 nan 8.240 nan 0.000 0.585 334 S N 0.670 116.493 115.700 0.205 0.000 2.389 334 S HA 0.482 4.952 4.470 0.000 0.000 0.201 334 S C 0.492 175.233 174.600 0.234 0.000 1.422 334 S CA -0.765 57.606 58.200 0.285 0.000 1.216 334 S CB -1.435 61.857 63.200 0.153 0.000 1.130 334 S HN 0.844 nan 8.310 nan 0.000 0.465 335 L N 2.291 123.617 121.223 0.173 0.000 5.334 335 L HA -0.315 4.025 4.340 0.000 0.000 0.053 335 L C 1.246 178.141 176.870 0.041 0.000 2.649 335 L CA 1.972 56.834 54.840 0.035 0.000 1.695 335 L CB -0.716 41.333 42.059 -0.016 0.000 2.744 335 L HN 0.759 nan 8.230 nan 0.000 0.899 336 D N 0.151 120.571 120.400 0.032 0.000 2.463 336 D HA 0.142 4.782 4.640 0.000 0.000 0.224 336 D C 0.719 177.043 176.300 0.040 0.000 1.174 336 D CA -0.138 53.877 54.000 0.026 0.000 0.829 336 D CB 0.262 41.066 40.800 0.007 0.000 0.993 336 D HN 0.486 nan 8.370 nan 0.000 0.497 337 M N 1.456 121.094 119.600 0.063 0.000 2.234 337 M HA -0.021 4.459 4.480 0.000 0.000 0.326 337 M C -0.687 175.640 176.300 0.045 0.000 1.077 337 M CA 0.842 56.178 55.300 0.060 0.000 1.052 337 M CB 0.608 33.251 32.600 0.072 0.000 1.607 337 M HN -0.236 nan 8.290 nan 0.000 0.445 338 T N 4.656 119.230 114.554 0.034 0.000 2.762 338 T HA 0.682 5.032 4.350 0.000 0.000 0.303 338 T C 0.048 174.770 174.700 0.037 0.000 0.977 338 T CA 0.068 62.188 62.100 0.033 0.000 0.961 338 T CB 0.639 69.514 68.868 0.011 0.000 0.944 338 T HN 0.929 nan 8.240 nan 0.000 0.481 339 G N 2.551 111.397 108.800 0.076 0.000 2.321 339 G HA2 0.572 4.532 3.960 0.000 0.000 0.296 339 G HA3 0.572 4.532 3.960 0.000 0.000 0.296 339 G C -2.025 172.981 174.900 0.175 0.000 1.287 339 G CA -0.846 44.289 45.100 0.059 0.000 0.846 339 G HN 0.681 nan 8.290 nan 0.000 0.508 340 F N -1.117 118.854 119.950 0.034 0.000 2.741 340 F HA 0.881 5.408 4.527 0.000 0.000 0.311 340 F C -0.327 175.491 175.800 0.030 0.000 1.149 340 F CA -0.688 57.333 58.000 0.036 0.000 0.930 340 F CB 1.442 40.471 39.000 0.048 0.000 1.312 340 F HN 1.147 nan 8.300 nan 0.000 0.450 341 S N 0.776 116.612 115.700 0.227 0.000 2.632 341 S HA 0.881 5.351 4.470 0.000 0.000 0.289 341 S C -1.386 173.361 174.600 0.245 0.000 1.115 341 S CA -0.792 57.471 58.200 0.105 0.000 0.889 341 S CB 2.062 65.276 63.200 0.023 0.000 1.116 341 S HN 0.791 nan 8.310 nan 0.000 0.486 342 I N 1.280 121.950 120.570 0.166 0.000 2.465 342 I HA 0.467 4.637 4.170 0.000 0.000 0.291 342 I C -0.658 175.523 176.117 0.107 0.000 1.014 342 I CA -0.296 61.112 61.300 0.180 0.000 1.093 342 I CB 2.447 40.583 38.000 0.226 0.000 1.267 342 I HN 0.673 nan 8.210 nan 0.000 0.431 343 T N 6.988 121.600 114.554 0.097 0.000 2.861 343 T HA 0.642 4.992 4.350 0.000 0.000 0.287 343 T C -0.570 174.168 174.700 0.063 0.000 1.003 343 T CA -0.516 61.621 62.100 0.062 0.000 0.977 343 T CB 1.424 70.312 68.868 0.033 0.000 0.996 343 T HN 0.263 nan 8.240 nan 0.000 0.448 344 L N 3.653 124.920 121.223 0.073 0.000 2.376 344 L HA 0.613 4.953 4.340 0.000 0.000 0.275 344 L C -1.239 175.680 176.870 0.082 0.000 0.987 344 L CA -1.086 53.794 54.840 0.067 0.000 0.828 344 L CB 1.857 43.961 42.059 0.074 0.000 1.249 344 L HN 0.369 nan 8.230 nan 0.000 0.409 345 L N 4.480 125.712 121.223 0.015 0.000 2.325 345 L HA 0.429 4.769 4.340 0.000 0.000 0.281 345 L C -0.081 176.787 176.870 -0.003 0.000 1.004 345 L CA -0.254 54.588 54.840 0.003 0.000 0.823 345 L CB 1.408 43.430 42.059 -0.061 0.000 1.236 345 L HN 0.466 nan 8.230 nan 0.000 0.415 346 K N 4.692 125.115 120.400 0.037 0.000 2.412 346 K HA 0.537 4.857 4.320 0.000 0.000 0.281 346 K C -0.757 175.841 176.600 -0.004 0.000 1.027 346 K CA -0.211 56.088 56.287 0.020 0.000 0.989 346 K CB 0.614 33.141 32.500 0.045 0.000 0.935 346 K HN 0.633 nan 8.250 nan 0.000 0.475 347 V N 0.037 119.942 119.914 -0.014 0.000 3.167 347 V HA 0.607 4.727 4.120 0.000 0.000 0.310 347 V C -1.248 174.843 176.094 -0.004 0.000 1.207 347 V CA -0.906 61.386 62.300 -0.014 0.000 1.059 347 V CB 1.901 33.703 31.823 -0.035 0.000 1.079 347 V HN 0.991 nan 8.190 nan 0.000 0.446 348 D N -1.309 119.094 120.400 0.005 0.000 2.758 348 D HA 0.434 5.074 4.640 0.000 0.000 0.279 348 D C 0.256 176.567 176.300 0.018 0.000 1.111 348 D CA -0.354 53.652 54.000 0.009 0.000 1.109 348 D CB 0.722 41.528 40.800 0.010 0.000 1.428 348 D HN 0.357 nan 8.370 nan 0.000 0.586 349 D N -0.260 120.152 120.400 0.019 0.000 2.123 349 D HA -0.142 4.498 4.640 0.000 0.000 0.196 349 D C 1.552 177.875 176.300 0.039 0.000 0.992 349 D CA 1.396 55.413 54.000 0.027 0.000 0.833 349 D CB 0.019 40.833 40.800 0.023 0.000 0.954 349 D HN 0.549 nan 8.370 nan 0.000 0.455 350 E N -0.266 119.954 120.200 0.034 0.000 2.077 350 E HA -0.121 4.229 4.350 0.000 0.000 0.193 350 E C 2.023 178.657 176.600 0.057 0.000 0.989 350 E CA 1.313 57.737 56.400 0.040 0.000 0.800 350 E CB -0.036 29.682 29.700 0.030 0.000 0.746 350 E HN 0.194 nan 8.360 nan 0.000 0.452 351 T N 1.381 115.968 114.554 0.055 0.000 2.777 351 T HA -0.089 4.261 4.350 0.000 0.000 0.266 351 T C 1.915 176.689 174.700 0.124 0.000 1.040 351 T CA 0.700 62.847 62.100 0.078 0.000 1.141 351 T CB -0.130 68.767 68.868 0.049 0.000 0.868 351 T HN 0.078 nan 8.240 nan 0.000 0.444 352 L N 0.678 121.960 121.223 0.099 0.000 2.131 352 L HA -0.063 4.277 4.340 0.000 0.000 0.210 352 L C 2.946 179.927 176.870 0.184 0.000 1.092 352 L CA 0.984 55.907 54.840 0.139 0.000 0.759 352 L CB -0.560 41.541 42.059 0.071 0.000 0.903 352 L HN 0.248 nan 8.230 nan 0.000 0.435 353 A N -0.023 122.873 122.820 0.127 0.000 1.930 353 A HA -0.124 4.196 4.320 0.000 0.000 0.217 353 A C 2.217 179.879 177.584 0.131 0.000 1.175 353 A CA 1.163 53.268 52.037 0.113 0.000 0.627 353 A CB -0.526 18.519 19.000 0.076 0.000 0.815 353 A HN 0.354 nan 8.150 nan 0.000 0.443 354 L N -1.728 119.577 121.223 0.137 0.000 2.093 354 L HA -0.180 4.160 4.340 0.000 0.000 0.208 354 L C 2.581 179.562 176.870 0.185 0.000 1.085 354 L CA 1.134 56.050 54.840 0.125 0.000 0.755 354 L CB -0.456 41.669 42.059 0.111 0.000 0.904 354 L HN 0.773 nan 8.230 nan 0.000 0.435 355 W N 1.683 123.036 121.300 0.088 0.000 2.355 355 W HA -0.219 4.441 4.660 -0.000 0.000 0.309 355 W C 1.606 178.294 176.519 0.282 0.000 1.206 355 W CA 1.576 59.014 57.345 0.155 0.000 1.284 355 W CB -0.007 29.502 29.460 0.081 0.000 1.145 355 W HN 0.238 nan 8.180 nan 0.000 0.502 356 D N 0.759 121.313 120.400 0.256 0.000 2.347 356 D HA 0.044 4.684 4.640 0.000 0.000 0.215 356 D C 0.989 177.411 176.300 0.203 0.000 0.976 356 D CA 0.739 54.842 54.000 0.172 0.000 0.884 356 D CB -0.419 40.462 40.800 0.134 0.000 0.915 356 D HN -0.039 nan 8.370 nan 0.000 0.526 357 A N 1.695 124.590 122.820 0.126 0.000 2.466 357 A HA 0.280 4.600 4.320 0.000 0.000 0.238 357 A C -2.202 175.358 177.584 -0.041 0.000 1.074 357 A CA -0.867 51.198 52.037 0.047 0.000 0.774 357 A CB -0.255 18.750 19.000 0.008 0.000 1.015 357 A HN -0.069 nan 8.150 nan 0.000 0.498 358 P HA 0.221 nan 4.420 nan 0.000 0.264 358 P C -0.688 176.313 177.300 -0.498 0.000 1.183 358 P CA 0.251 63.201 63.100 -0.250 0.000 0.763 358 P CB 0.601 32.257 31.700 -0.072 0.000 0.807 359 V N 4.654 124.020 119.914 -0.915 0.000 2.808 359 V HA 0.420 4.540 4.120 0.000 0.000 0.308 359 V C -1.471 174.030 176.094 -0.988 0.000 1.099 359 V CA -0.453 61.329 62.300 -0.865 0.000 0.920 359 V CB 1.690 32.891 31.823 -1.036 0.000 1.014 359 V HN 0.549 nan 8.190 nan 0.000 0.425 360 H N 4.881 123.800 119.070 -0.251 0.000 3.036 360 H HA 0.541 5.097 4.556 -0.000 0.000 0.295 360 H C -0.292 174.956 175.328 -0.133 0.000 1.124 360 H CA 0.129 56.078 56.048 -0.166 0.000 1.507 360 H CB 1.646 31.346 29.762 -0.105 0.000 1.591 360 H HN 0.873 nan 8.280 nan 0.000 0.510 361 T N -0.913 113.600 114.554 -0.068 0.000 2.865 361 T HA 0.305 4.655 4.350 0.000 0.000 0.294 361 T C -2.140 172.495 174.700 -0.109 0.000 1.119 361 T CA -2.122 59.930 62.100 -0.079 0.000 1.007 361 T CB 2.703 71.538 68.868 -0.056 0.000 1.225 361 T HN -0.037 nan 8.240 nan 0.000 0.515 362 P HA -0.007 nan 4.420 nan 0.000 0.216 362 P C 1.385 178.615 177.300 -0.116 0.000 1.153 362 P CA 1.660 64.582 63.100 -0.297 0.000 0.858 362 P CB -0.164 31.174 31.700 -0.604 0.000 0.789 363 A N -1.947 120.805 122.820 -0.112 0.000 2.044 363 A HA 0.184 4.504 4.320 0.000 0.000 0.213 363 A C 0.940 178.635 177.584 0.186 0.000 1.169 363 A CA 0.567 52.615 52.037 0.018 0.000 0.724 363 A CB -0.342 18.591 19.000 -0.113 0.000 0.840 363 A HN 0.104 nan 8.150 nan 0.000 0.463 364 L N 0.031 121.304 121.223 0.083 0.000 2.381 364 L HA 0.458 4.798 4.340 0.000 0.000 0.274 364 L C -1.030 175.700 176.870 -0.233 0.000 0.988 364 L CA -0.543 54.276 54.840 -0.035 0.000 0.824 364 L CB 1.975 43.891 42.059 -0.238 0.000 1.263 364 L HN 0.310 nan 8.230 nan 0.000 0.410 365 N N 3.292 121.916 118.700 -0.126 0.000 2.533 365 N HA 0.604 5.344 4.740 0.000 0.000 0.289 365 N C -1.770 173.765 175.510 0.042 0.000 1.103 365 N CA -0.524 52.441 53.050 -0.142 0.000 0.877 365 N CB 1.324 39.847 38.487 0.060 0.000 1.419 365 N HN 0.494 nan 8.380 nan 0.000 0.517 366 W N 1.843 123.007 121.300 -0.226 0.000 3.213 366 W HA 0.635 5.295 4.660 0.000 0.000 0.318 366 W C -0.220 176.170 176.519 -0.216 0.000 1.248 366 W CA -1.212 56.038 57.345 -0.158 0.000 1.187 366 W CB 0.772 30.146 29.460 -0.142 0.000 1.403 366 W HN 0.349 nan 8.180 nan 0.000 0.556 367 G N 0.699 109.616 108.800 0.194 0.000 3.377 367 G HA2 0.081 4.041 3.960 0.000 0.000 0.257 367 G HA3 0.081 4.041 3.960 0.000 0.000 0.257 367 G C 0.342 175.334 174.900 0.153 0.000 1.038 367 G CA -0.486 44.700 45.100 0.144 0.000 0.809 367 G HN 0.511 nan 8.290 nan 0.000 0.526 368 K N 0.000 120.530 120.400 0.217 0.000 2.780 368 K HA 0.000 4.320 4.320 0.000 0.000 0.191 368 K CA 0.000 56.376 56.287 0.148 0.000 0.838 368 K CB 0.000 32.556 32.500 0.094 0.000 1.064 368 K HN 0.000 nan 8.250 nan 0.000 0.543