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 1oi3_1_B DATA FIRST_RESID 20 DATA SEQUENCE DVLDEQLAGL AKAHPSLTLH QDPVYVTRAD APVAGKVALL SGGGSGHEPM DATA SEQUENCE HCGYIGQGML SGACPGEIFT SPTPDKIFEC AMQVDGGEGV LLIIKNYTGD DATA SEQUENCE ILNFETATEL LHDSGVKVTT VVIDDDVAVK DSLYTAGRRG VANTVLIEKL DATA SEQUENCE VGAAAERGDS LDACAELGRK LNNQGHSIGI ALGACXXXXX XXXXXXXXLA DATA SEQUENCE DNEMEFGVGI HGEPGIDRRP FSSLDQTVDE MFDTLLVNGS YHRTLRFWDY DATA SEQUENCE QQGSWQEEQQ TKQPLQSGDR VIALVNNLGA TPLSELYGVY NRLTTRCQQA DATA SEQUENCE GLTIERNLIG AYCTSLDMTG FSITLLKVDD ETLALWDAPV HTPALNWGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.285 176.300 -0.026 0.000 2.045 20 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 20 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 21 V N 2.461 122.356 119.914 -0.030 0.000 2.427 21 V HA -0.079 4.041 4.120 0.000 0.000 0.248 21 V C 2.051 178.125 176.094 -0.033 0.000 1.051 21 V CA 1.385 63.666 62.300 -0.033 0.000 1.048 21 V CB -0.712 31.088 31.823 -0.039 0.000 0.666 21 V HN 0.567 nan 8.190 nan 0.000 0.456 22 L N 1.507 122.709 121.223 -0.035 0.000 2.046 22 L HA -0.085 4.255 4.340 0.000 0.000 0.208 22 L C 2.163 179.020 176.870 -0.021 0.000 1.077 22 L CA 2.320 57.141 54.840 -0.031 0.000 0.747 22 L CB -1.241 40.800 42.059 -0.031 0.000 0.896 22 L HN 0.312 nan 8.230 nan 0.000 0.432 23 D N -0.168 120.220 120.400 -0.021 0.000 2.104 23 D HA -0.204 4.436 4.640 0.000 0.000 0.194 23 D C 2.106 178.393 176.300 -0.020 0.000 0.994 23 D CA 1.596 55.584 54.000 -0.019 0.000 0.830 23 D CB 0.009 40.797 40.800 -0.020 0.000 0.959 23 D HN 0.538 nan 8.370 nan 0.000 0.452 24 E N 0.319 120.506 120.200 -0.022 0.000 2.072 24 E HA -0.160 4.190 4.350 0.000 0.000 0.191 24 E C 2.230 178.818 176.600 -0.021 0.000 0.985 24 E CA 0.682 57.069 56.400 -0.022 0.000 0.801 24 E CB -0.048 29.638 29.700 -0.023 0.000 0.750 24 E HN 0.396 nan 8.360 nan 0.000 0.452 25 Q N 0.401 120.189 119.800 -0.021 0.000 2.084 25 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 25 Q C 2.334 178.329 176.000 -0.008 0.000 0.978 25 Q CA 1.022 56.815 55.803 -0.017 0.000 0.844 25 Q CB -0.088 28.637 28.738 -0.022 0.000 0.898 25 Q HN 0.313 nan 8.270 nan 0.000 0.426 26 L N 0.043 121.262 121.223 -0.006 0.000 2.109 26 L HA -0.110 4.230 4.340 0.000 0.000 0.207 26 L C 2.501 179.368 176.870 -0.004 0.000 1.086 26 L CA 0.703 55.545 54.840 0.002 0.000 0.760 26 L CB -0.525 41.536 42.059 0.004 0.000 0.910 26 L HN 0.215 nan 8.230 nan 0.000 0.437 27 A N 0.317 123.127 122.820 -0.016 0.000 1.933 27 A HA -0.143 4.177 4.320 0.000 0.000 0.218 27 A C 2.368 179.939 177.584 -0.022 0.000 1.175 27 A CA 1.768 53.791 52.037 -0.023 0.000 0.628 27 A CB -1.165 17.819 19.000 -0.027 0.000 0.814 27 A HN 0.445 nan 8.150 nan 0.000 0.444 28 G N -0.144 108.644 108.800 -0.020 0.000 2.402 28 G HA2 -0.123 3.837 3.960 0.000 0.000 0.216 28 G HA3 -0.123 3.837 3.960 0.000 0.000 0.216 28 G C 1.514 176.403 174.900 -0.020 0.000 1.162 28 G CA 1.151 46.235 45.100 -0.026 0.000 0.777 28 G HN 0.567 nan 8.290 nan 0.000 0.539 29 L N 1.307 122.538 121.223 0.014 0.000 2.012 29 L HA 0.108 4.448 4.340 0.000 0.000 0.210 29 L C 3.033 179.950 176.870 0.079 0.000 1.073 29 L CA 2.436 57.321 54.840 0.074 0.000 0.748 29 L CB -0.644 41.464 42.059 0.081 0.000 0.891 29 L HN 0.212 nan 8.230 nan 0.000 0.431 30 A N -0.447 122.394 122.820 0.035 0.000 1.902 30 A HA -0.248 4.072 4.320 0.000 0.000 0.217 30 A C 2.337 179.916 177.584 -0.008 0.000 1.181 30 A CA 2.148 54.197 52.037 0.020 0.000 0.623 30 A CB -0.587 18.405 19.000 -0.013 0.000 0.818 30 A HN 0.543 nan 8.150 nan 0.000 0.443 31 K N -0.376 120.004 120.400 -0.034 0.000 2.148 31 K HA 0.038 4.358 4.320 0.000 0.000 0.204 31 K C 2.087 178.629 176.600 -0.097 0.000 1.050 31 K CA 0.996 57.250 56.287 -0.055 0.000 0.942 31 K CB -0.239 32.229 32.500 -0.053 0.000 0.724 31 K HN 0.446 nan 8.250 nan 0.000 0.446 32 A N 0.582 123.308 122.820 -0.158 0.000 2.066 32 A HA -0.065 4.255 4.320 0.000 0.000 0.218 32 A C 0.261 177.539 177.584 -0.510 0.000 1.157 32 A CA 0.859 52.684 52.037 -0.354 0.000 0.670 32 A CB -0.041 18.667 19.000 -0.487 0.000 0.804 32 A HN 0.213 nan 8.150 nan 0.000 0.453 33 H N -0.957 118.104 119.070 -0.015 0.000 2.854 33 H HA 0.222 4.778 4.556 0.000 0.000 0.275 33 H C -2.215 173.106 175.328 -0.013 0.000 1.198 33 H CA -1.790 54.251 56.048 -0.011 0.000 1.489 33 H CB 1.014 30.771 29.762 -0.008 0.000 1.519 33 H HN 0.212 nan 8.280 nan 0.000 0.503 34 P HA -0.132 nan 4.420 nan 0.000 0.225 34 P C 1.402 178.729 177.300 0.044 0.000 1.148 34 P CA 0.843 63.965 63.100 0.035 0.000 0.779 34 P CB 0.216 31.923 31.700 0.012 0.000 0.780 35 S N -1.580 114.160 115.700 0.067 0.000 2.603 35 S HA 0.029 4.499 4.470 0.000 0.000 0.229 35 S C 0.769 175.396 174.600 0.045 0.000 0.972 35 S CA 0.135 58.361 58.200 0.044 0.000 0.935 35 S CB -0.922 62.300 63.200 0.036 0.000 0.769 35 S HN 0.064 nan 8.310 nan 0.000 0.536 36 L N 0.656 121.915 121.223 0.060 0.000 2.333 36 L HA 0.575 4.915 4.340 0.000 0.000 0.269 36 L C -0.517 176.370 176.870 0.030 0.000 1.010 36 L CA -0.701 54.172 54.840 0.056 0.000 0.818 36 L CB 2.166 44.265 42.059 0.067 0.000 1.306 36 L HN -0.085 nan 8.230 nan 0.000 0.430 37 T N 2.599 117.169 114.554 0.027 0.000 2.809 37 T HA 0.442 4.792 4.350 0.000 0.000 0.284 37 T C -0.788 173.846 174.700 -0.110 0.000 0.992 37 T CA -0.349 61.702 62.100 -0.081 0.000 0.957 37 T CB 1.555 70.355 68.868 -0.114 0.000 0.942 37 T HN 0.258 nan 8.240 nan 0.000 0.439 38 L N 5.340 126.462 121.223 -0.169 0.000 2.276 38 L HA 0.437 4.777 4.340 0.000 0.000 0.286 38 L C -0.212 176.466 176.870 -0.321 0.000 1.061 38 L CA -0.066 54.689 54.840 -0.143 0.000 0.807 38 L CB 0.214 42.221 42.059 -0.088 0.000 1.177 38 L HN 0.636 nan 8.230 nan 0.000 0.429 39 H N 4.085 122.957 119.070 -0.331 0.000 2.496 39 H HA 0.529 5.085 4.556 0.000 0.000 0.342 39 H C -0.859 174.263 175.328 -0.344 0.000 1.170 39 H CA -0.866 54.920 56.048 -0.435 0.000 1.274 39 H CB 1.639 30.840 29.762 -0.935 0.000 1.538 39 H HN 0.545 nan 8.280 nan 0.000 0.542 40 Q N 0.894 120.627 119.800 -0.110 0.000 2.397 40 Q HA 0.163 4.503 4.340 0.000 0.000 0.275 40 Q C -0.766 175.221 176.000 -0.021 0.000 1.090 40 Q CA -0.795 54.968 55.803 -0.066 0.000 0.809 40 Q CB 2.180 30.889 28.738 -0.049 0.000 1.362 40 Q HN 0.632 nan 8.270 nan 0.000 0.431 41 D N 1.392 121.794 120.400 0.003 0.000 2.956 41 D HA -0.107 4.533 4.640 0.000 0.000 0.240 41 D C -2.191 174.156 176.300 0.077 0.000 1.141 41 D CA 0.506 54.525 54.000 0.032 0.000 0.820 41 D CB -0.847 39.968 40.800 0.024 0.000 0.988 41 D HN 0.396 nan 8.370 nan 0.000 0.417 42 P HA 0.411 nan 4.420 nan 0.000 0.284 42 P C -0.232 177.110 177.300 0.070 0.000 1.287 42 P CA -0.744 62.421 63.100 0.107 0.000 0.824 42 P CB 1.047 32.837 31.700 0.149 0.000 1.180 43 V N 1.927 121.872 119.914 0.052 0.000 2.555 43 V HA 0.237 4.357 4.120 0.000 0.000 0.286 43 V C -0.031 176.131 176.094 0.114 0.000 1.044 43 V CA 0.702 63.002 62.300 -0.000 0.000 1.026 43 V CB -1.195 30.638 31.823 0.015 0.000 0.981 43 V HN 0.726 nan 8.190 nan 0.000 0.480 44 Y N 2.335 122.685 120.300 0.084 0.000 2.741 44 Y HA 0.788 5.338 4.550 0.000 0.000 0.339 44 Y C -1.328 174.658 175.900 0.142 0.000 1.226 44 Y CA -1.532 56.612 58.100 0.074 0.000 1.072 44 Y CB 1.357 39.825 38.460 0.013 0.000 1.331 44 Y HN 0.197 nan 8.280 nan 0.000 0.453 45 V N 1.695 121.814 119.914 0.341 0.000 2.656 45 V HA 0.829 4.949 4.120 0.000 0.000 0.307 45 V C -0.378 175.904 176.094 0.312 0.000 1.051 45 V CA -0.010 62.450 62.300 0.266 0.000 0.893 45 V CB 1.721 33.638 31.823 0.157 0.000 0.999 45 V HN 1.133 nan 8.190 nan 0.000 0.426 46 T N 1.223 115.962 114.554 0.308 0.000 2.887 46 T HA 0.635 4.985 4.350 0.000 0.000 0.292 46 T C -0.335 174.459 174.700 0.157 0.000 1.087 46 T CA -1.070 61.170 62.100 0.234 0.000 1.009 46 T CB 1.605 70.639 68.868 0.277 0.000 1.203 46 T HN 0.509 nan 8.240 nan 0.000 0.518 47 R N 0.280 120.845 120.500 0.108 0.000 2.623 47 R HA 0.435 4.775 4.340 0.000 0.000 0.271 47 R C 1.588 177.938 176.300 0.084 0.000 1.043 47 R CA 0.135 56.279 56.100 0.073 0.000 1.083 47 R CB 0.322 30.651 30.300 0.050 0.000 0.974 47 R HN 0.862 nan 8.270 nan 0.000 0.436 48 A N 2.641 125.497 122.820 0.060 0.000 2.019 48 A HA -0.173 4.147 4.320 0.000 0.000 0.219 48 A C 1.229 178.842 177.584 0.048 0.000 1.164 48 A CA 1.705 53.772 52.037 0.050 0.000 0.644 48 A CB -0.244 18.772 19.000 0.027 0.000 0.805 48 A HN 0.860 nan 8.150 nan 0.000 0.449 49 D N -0.184 120.240 120.400 0.040 0.000 2.340 49 D HA 0.338 4.978 4.640 0.000 0.000 0.220 49 D C 0.630 176.950 176.300 0.035 0.000 1.039 49 D CA 0.535 54.553 54.000 0.031 0.000 0.866 49 D CB -0.485 40.326 40.800 0.018 0.000 0.913 49 D HN 0.347 nan 8.370 nan 0.000 0.523 50 A N 1.852 124.702 122.820 0.051 0.000 2.351 50 A HA 0.488 4.808 4.320 0.000 0.000 0.257 50 A C -2.172 175.438 177.584 0.045 0.000 1.087 50 A CA -1.101 50.961 52.037 0.041 0.000 0.798 50 A CB 0.072 19.102 19.000 0.050 0.000 1.033 50 A HN 0.064 nan 8.150 nan 0.000 0.488 51 P HA 0.280 nan 4.420 nan 0.000 0.279 51 P C -0.829 176.471 177.300 0.000 0.000 1.239 51 P CA -0.111 62.989 63.100 -0.001 0.000 0.789 51 P CB 0.977 32.668 31.700 -0.016 0.000 0.933 52 V N 3.006 122.918 119.914 -0.004 0.000 2.348 52 V HA 0.353 4.473 4.120 0.000 0.000 0.270 52 V C 0.959 177.047 176.094 -0.011 0.000 1.037 52 V CA -0.810 61.488 62.300 -0.004 0.000 0.872 52 V CB 0.393 32.215 31.823 -0.002 0.000 1.002 52 V HN 0.728 nan 8.190 nan 0.000 0.464 53 A N 4.090 126.904 122.820 -0.009 0.000 2.520 53 A HA 0.532 4.852 4.320 0.000 0.000 0.245 53 A C 1.498 179.075 177.584 -0.013 0.000 1.072 53 A CA 0.662 52.691 52.037 -0.013 0.000 0.761 53 A CB -0.252 18.742 19.000 -0.010 0.000 1.004 53 A HN 2.115 nan 8.150 nan 0.000 0.499 54 G N 1.594 110.384 108.800 -0.018 0.000 2.176 54 G HA2 -0.202 3.758 3.960 0.000 0.000 0.253 54 G HA3 -0.202 3.758 3.960 0.000 0.000 0.253 54 G C 0.115 175.006 174.900 -0.016 0.000 0.979 54 G CA 0.696 45.786 45.100 -0.016 0.000 0.641 54 G HN 0.851 nan 8.290 nan 0.000 0.530 55 K N 0.014 120.403 120.400 -0.018 0.000 2.318 55 K HA 0.633 4.953 4.320 0.000 0.000 0.249 55 K C 0.223 176.810 176.600 -0.023 0.000 0.942 55 K CA -1.024 55.253 56.287 -0.016 0.000 0.808 55 K CB 2.965 35.458 32.500 -0.012 0.000 1.189 55 K HN 0.009 nan 8.250 nan 0.000 0.428 56 V N 2.058 121.959 119.914 -0.021 0.000 2.694 56 V HA 0.028 4.148 4.120 0.000 0.000 0.306 56 V C 0.235 176.316 176.094 -0.022 0.000 1.054 56 V CA 0.147 62.432 62.300 -0.025 0.000 1.161 56 V CB 0.846 32.659 31.823 -0.016 0.000 0.916 56 V HN 0.888 nan 8.190 nan 0.000 0.490 57 A N 5.980 128.782 122.820 -0.029 0.000 2.301 57 A HA 0.758 5.078 4.320 0.000 0.000 0.312 57 A C -0.836 176.740 177.584 -0.014 0.000 1.182 57 A CA -0.482 51.540 52.037 -0.025 0.000 0.826 57 A CB 0.932 19.907 19.000 -0.042 0.000 1.134 57 A HN 0.734 nan 8.150 nan 0.000 0.501 58 L N 2.578 123.800 121.223 -0.002 0.000 2.341 58 L HA 0.788 5.128 4.340 0.000 0.000 0.278 58 L C -1.246 175.637 176.870 0.021 0.000 1.005 58 L CA -0.488 54.358 54.840 0.012 0.000 0.818 58 L CB 1.479 43.546 42.059 0.013 0.000 1.259 58 L HN 0.642 nan 8.230 nan 0.000 0.418 59 L N 3.516 124.757 121.223 0.031 0.000 2.409 59 L HA 0.813 5.153 4.340 0.000 0.000 0.262 59 L C -0.440 176.459 176.870 0.048 0.000 0.992 59 L CA 0.227 55.095 54.840 0.046 0.000 0.817 59 L CB 2.250 44.339 42.059 0.050 0.000 1.350 59 L HN 0.721 nan 8.230 nan 0.000 0.411 60 S N 0.941 116.648 115.700 0.011 0.000 2.840 60 S HA 1.011 5.481 4.470 0.000 0.000 0.307 60 S C -0.834 173.711 174.600 -0.093 0.000 1.180 60 S CA 0.008 58.114 58.200 -0.157 0.000 0.846 60 S CB 1.686 64.621 63.200 -0.442 0.000 1.233 60 S HN 1.204 nan 8.310 nan 0.000 0.548 61 G N -1.133 107.471 108.800 -0.326 0.000 2.328 61 G HA2 0.568 4.528 3.960 0.000 0.000 0.295 61 G HA3 0.568 4.528 3.960 0.000 0.000 0.295 61 G C -0.412 174.641 174.900 0.255 0.000 1.413 61 G CA 0.265 45.427 45.100 0.103 0.000 0.817 61 G HN 1.613 nan 8.290 nan 0.000 0.546 62 G N -1.812 107.222 108.800 0.390 0.000 2.323 62 G HA2 0.668 4.628 3.960 0.000 0.000 0.291 62 G HA3 0.668 4.628 3.960 0.000 0.000 0.291 62 G C 0.155 175.260 174.900 0.341 0.000 1.278 62 G CA 0.348 45.692 45.100 0.406 0.000 0.860 62 G HN 1.845 nan 8.290 nan 0.000 0.504 63 G N -0.061 108.942 108.800 0.338 0.000 2.544 63 G HA2 0.489 4.449 3.960 0.000 0.000 0.242 63 G HA3 0.489 4.449 3.960 0.000 0.000 0.242 63 G C 0.572 175.575 174.900 0.172 0.000 1.247 63 G CA 0.884 46.124 45.100 0.234 0.000 0.840 63 G HN 1.048 nan 8.290 nan 0.000 0.578 64 S N -0.619 115.101 115.700 0.033 0.000 2.608 64 S HA 0.516 4.986 4.470 0.000 0.000 0.261 64 S C 1.454 175.901 174.600 -0.256 0.000 1.314 64 S CA 0.730 58.897 58.200 -0.054 0.000 0.992 64 S CB 1.134 64.291 63.200 -0.071 0.000 0.935 64 S HN 1.966 nan 8.310 nan 0.000 0.564 65 G N 0.078 108.718 108.800 -0.266 0.000 2.179 65 G HA2 -0.165 3.795 3.960 0.000 0.000 0.220 65 G HA3 -0.165 3.795 3.960 0.000 0.000 0.220 65 G C 0.153 174.917 174.900 -0.226 0.000 0.990 65 G CA -0.005 44.881 45.100 -0.356 0.000 0.646 65 G HN 0.739 nan 8.290 nan 0.000 0.517 66 H N 0.370 119.523 119.070 0.138 0.000 2.784 66 H HA 0.277 4.833 4.556 0.000 0.000 0.273 66 H C 0.720 176.072 175.328 0.041 0.000 1.112 66 H CA 0.102 56.209 56.048 0.098 0.000 1.162 66 H CB 0.468 30.275 29.762 0.075 0.000 1.586 66 H HN 0.514 nan 8.280 nan 0.000 0.548 67 E N 3.201 123.453 120.200 0.088 0.000 2.760 67 E HA -0.078 4.272 4.350 0.000 0.000 0.268 67 E C -1.376 175.227 176.600 0.006 0.000 0.935 67 E CA -0.382 56.031 56.400 0.021 0.000 0.960 67 E CB 0.741 30.437 29.700 -0.007 0.000 0.931 67 E HN 0.253 nan 8.360 nan 0.000 0.483 68 P HA -0.091 nan 4.420 nan 0.000 0.245 68 P C 0.037 177.198 177.300 -0.232 0.000 1.212 68 P CA 0.474 63.464 63.100 -0.185 0.000 0.774 68 P CB 0.331 31.831 31.700 -0.333 0.000 0.999 69 M N 0.880 120.478 119.600 -0.005 0.000 2.217 69 M HA 0.046 4.526 4.480 0.000 0.000 0.352 69 M C 0.805 177.104 176.300 -0.002 0.000 1.376 69 M CA 0.307 55.628 55.300 0.034 0.000 1.107 69 M CB 0.367 32.960 32.600 -0.011 0.000 1.723 69 M HN -0.025 nan 8.290 nan 0.000 0.461 70 H N 2.916 122.104 119.070 0.196 0.000 2.705 70 H HA 0.100 4.656 4.556 0.000 0.000 0.269 70 H C 1.626 177.019 175.328 0.108 0.000 0.998 70 H CA 0.295 56.492 56.048 0.247 0.000 1.193 70 H CB 0.368 30.275 29.762 0.242 0.000 1.485 70 H HN 0.815 nan 8.280 nan 0.000 0.521 71 C N 0.726 120.104 119.300 0.131 0.000 2.419 71 C HA -0.040 4.420 4.460 0.000 0.000 0.281 71 C C 2.788 177.730 174.990 -0.080 0.000 1.336 71 C CA 1.247 60.298 59.018 0.055 0.000 1.770 71 C CB -1.245 26.529 27.740 0.056 0.000 1.929 71 C HN 0.642 nan 8.230 nan 0.000 0.509 72 G N -1.786 106.859 108.800 -0.258 0.000 2.776 72 G HA2 -0.087 3.873 3.960 0.000 0.000 0.209 72 G HA3 -0.087 3.873 3.960 0.000 0.000 0.209 72 G C 0.836 175.462 174.900 -0.457 0.000 1.145 72 G CA 0.305 45.160 45.100 -0.408 0.000 0.791 72 G HN 0.703 nan 8.290 nan 0.000 0.530 73 Y N -0.263 120.052 120.300 0.024 0.000 2.555 73 Y HA 0.441 4.991 4.550 -0.000 0.000 0.259 73 Y C 0.633 176.530 175.900 -0.004 0.000 1.179 73 Y CA -0.917 57.186 58.100 0.005 0.000 1.230 73 Y CB 0.540 39.029 38.460 0.048 0.000 1.146 73 Y HN -0.010 nan 8.280 nan 0.000 0.526 74 I N 1.173 121.790 120.570 0.078 0.000 2.325 74 I HA 0.544 4.714 4.170 0.000 0.000 0.291 74 I C 0.657 176.783 176.117 0.014 0.000 1.019 74 I CA 0.243 61.579 61.300 0.059 0.000 1.302 74 I CB 0.731 38.766 38.000 0.058 0.000 1.401 74 I HN 0.271 nan 8.210 nan 0.000 0.485 75 G N 4.659 113.468 108.800 0.016 0.000 2.337 75 G HA2 0.040 4.000 3.960 0.000 0.000 0.298 75 G HA3 0.040 4.000 3.960 0.000 0.000 0.298 75 G C -1.451 173.445 174.900 -0.006 0.000 1.335 75 G CA -0.888 44.214 45.100 0.003 0.000 0.875 75 G HN 0.518 nan 8.290 nan 0.000 0.579 76 Q N -0.175 119.630 119.800 0.009 0.000 2.304 76 Q HA 0.360 4.700 4.340 0.000 0.000 0.301 76 Q C 1.508 177.468 176.000 -0.065 0.000 1.063 76 Q CA 1.988 57.793 55.803 0.003 0.000 0.947 76 Q CB 0.087 28.867 28.738 0.070 0.000 1.201 76 Q HN 2.435 nan 8.270 nan 0.000 0.389 77 G N 2.712 111.467 108.800 -0.073 0.000 2.168 77 G HA2 -0.312 3.648 3.960 0.000 0.000 0.263 77 G HA3 -0.312 3.648 3.960 0.000 0.000 0.263 77 G C -0.068 174.752 174.900 -0.133 0.000 0.977 77 G CA 0.800 45.823 45.100 -0.128 0.000 0.659 77 G HN 0.650 nan 8.290 nan 0.000 0.533 78 M N -1.668 117.882 119.600 -0.083 0.000 2.262 78 M HA 0.607 5.087 4.480 0.000 0.000 0.503 78 M C -0.355 175.943 176.300 -0.003 0.000 2.129 78 M CA -0.637 54.628 55.300 -0.058 0.000 0.869 78 M CB 0.308 32.868 32.600 -0.067 0.000 3.765 78 M HN -0.009 nan 8.290 nan 0.000 0.742 79 L N 1.325 122.574 121.223 0.043 0.000 2.456 79 L HA 0.163 4.503 4.340 0.000 0.000 0.272 79 L C 0.853 177.750 176.870 0.044 0.000 1.189 79 L CA -0.230 54.646 54.840 0.061 0.000 0.846 79 L CB 0.950 43.080 42.059 0.118 0.000 1.111 79 L HN 0.685 nan 8.230 nan 0.000 0.475 80 S N 0.783 116.503 115.700 0.034 0.000 2.446 80 S HA 0.171 4.641 4.470 0.000 0.000 0.225 80 S C 0.557 175.185 174.600 0.048 0.000 1.016 80 S CA 0.644 58.861 58.200 0.028 0.000 0.943 80 S CB 0.329 63.532 63.200 0.006 0.000 0.786 80 S HN 0.921 nan 8.310 nan 0.000 0.508 81 G N -0.465 108.370 108.800 0.059 0.000 2.441 81 G HA2 0.638 4.598 3.960 0.000 0.000 0.294 81 G HA3 0.638 4.598 3.960 0.000 0.000 0.294 81 G C -2.090 172.868 174.900 0.097 0.000 1.393 81 G CA -0.058 45.095 45.100 0.088 0.000 0.796 81 G HN 0.423 nan 8.290 nan 0.000 0.494 82 A N -1.509 121.390 122.820 0.131 0.000 2.606 82 A HA 0.669 4.989 4.320 0.000 0.000 0.293 82 A C -1.049 176.634 177.584 0.164 0.000 1.082 82 A CA -0.383 51.737 52.037 0.139 0.000 0.685 82 A CB 1.243 20.355 19.000 0.187 0.000 1.284 82 A HN 1.614 nan 8.150 nan 0.000 0.408 83 C N 3.066 122.459 119.300 0.155 0.000 2.409 83 C HA 0.568 5.028 4.460 0.000 0.000 0.297 83 C C -2.476 172.617 174.990 0.171 0.000 1.083 83 C CA -1.226 57.883 59.018 0.151 0.000 1.515 83 C CB 0.119 27.896 27.740 0.061 0.000 1.869 83 C HN 0.630 nan 8.230 nan 0.000 0.413 84 P HA 0.316 nan 4.420 nan 0.000 0.275 84 P C 0.217 177.589 177.300 0.119 0.000 1.227 84 P CA 0.877 64.071 63.100 0.157 0.000 0.781 84 P CB 1.273 33.047 31.700 0.124 0.000 0.906 85 G N 2.004 110.875 108.800 0.117 0.000 2.795 85 G HA2 0.339 4.299 3.960 0.000 0.000 0.267 85 G HA3 0.339 4.299 3.960 0.000 0.000 0.267 85 G C -0.304 174.621 174.900 0.041 0.000 1.362 85 G CA -0.476 44.670 45.100 0.077 0.000 1.048 85 G HN 0.375 nan 8.290 nan 0.000 0.547 86 E N -0.644 119.565 120.200 0.014 0.000 2.397 86 E HA 0.138 4.488 4.350 0.000 0.000 0.254 86 E C 0.448 177.019 176.600 -0.047 0.000 1.231 86 E CA -0.404 55.982 56.400 -0.023 0.000 0.954 86 E CB 0.990 30.672 29.700 -0.030 0.000 1.024 86 E HN 0.279 nan 8.360 nan 0.000 0.481 87 I N 1.751 122.248 120.570 -0.123 0.000 2.919 87 I HA -0.251 3.919 4.170 0.000 0.000 0.299 87 I C 0.241 176.266 176.117 -0.154 0.000 1.221 87 I CA 0.545 61.686 61.300 -0.264 0.000 1.424 87 I CB -0.428 37.337 38.000 -0.392 0.000 1.358 87 I HN 0.418 nan 8.210 nan 0.000 0.551 88 F N 2.989 122.891 119.950 -0.080 0.000 3.105 88 F HA -0.258 4.269 4.527 -0.000 0.000 0.280 88 F C 0.609 176.324 175.800 -0.141 0.000 0.894 88 F CA 0.589 58.569 58.000 -0.033 0.000 0.992 88 F CB -2.774 36.224 39.000 -0.003 0.000 1.047 88 F HN 0.451 nan 8.300 nan 0.000 0.607 89 T N -0.933 113.671 114.554 0.083 0.000 2.879 89 T HA 0.421 4.771 4.350 0.000 0.000 0.290 89 T C -0.022 174.717 174.700 0.065 0.000 0.993 89 T CA -0.426 61.681 62.100 0.012 0.000 0.975 89 T CB 2.354 71.213 68.868 -0.015 0.000 0.981 89 T HN 0.191 nan 8.240 nan 0.000 0.439 90 S N 4.266 120.007 115.700 0.068 0.000 2.558 90 S HA 0.191 4.661 4.470 0.000 0.000 0.288 90 S C -2.007 172.646 174.600 0.088 0.000 1.318 90 S CA -0.949 57.330 58.200 0.131 0.000 1.056 90 S CB 0.054 63.344 63.200 0.150 0.000 0.853 90 S HN 0.447 nan 8.310 nan 0.000 0.505 91 P HA 0.143 nan 4.420 nan 0.000 0.272 91 P C -0.299 176.983 177.300 -0.029 0.000 1.223 91 P CA -0.358 62.758 63.100 0.028 0.000 0.784 91 P CB 0.110 31.816 31.700 0.009 0.000 0.923 92 T N -0.464 114.074 114.554 -0.027 0.000 2.868 92 T HA 0.193 4.543 4.350 0.000 0.000 0.292 92 T C -1.704 172.947 174.700 -0.082 0.000 1.028 92 T CA -1.574 60.502 62.100 -0.041 0.000 1.059 92 T CB -0.314 68.542 68.868 -0.021 0.000 0.991 92 T HN 0.248 nan 8.240 nan 0.000 0.531 93 P HA -0.115 nan 4.420 nan 0.000 0.219 93 P C 1.336 178.604 177.300 -0.054 0.000 1.146 93 P CA 0.984 64.023 63.100 -0.102 0.000 0.808 93 P CB -0.027 31.630 31.700 -0.071 0.000 0.779 94 D N 0.537 120.914 120.400 -0.038 0.000 2.144 94 D HA -0.184 4.456 4.640 0.000 0.000 0.200 94 D C 1.490 177.819 176.300 0.048 0.000 0.978 94 D CA 1.275 55.275 54.000 -0.000 0.000 0.833 94 D CB -0.636 40.158 40.800 -0.011 0.000 0.961 94 D HN 0.178 nan 8.370 nan 0.000 0.470 95 K N 0.212 120.622 120.400 0.017 0.000 2.057 95 K HA 0.006 4.326 4.320 0.000 0.000 0.206 95 K C 2.508 179.055 176.600 -0.087 0.000 1.050 95 K CA 0.894 57.208 56.287 0.044 0.000 0.935 95 K CB 0.002 32.535 32.500 0.054 0.000 0.715 95 K HN 0.215 nan 8.250 nan 0.000 0.439 96 I N 0.200 120.676 120.570 -0.156 0.000 2.202 96 I HA -0.255 3.915 4.170 0.000 0.000 0.242 96 I C 2.249 178.253 176.117 -0.187 0.000 1.091 96 I CA 1.101 62.247 61.300 -0.258 0.000 1.368 96 I CB -0.289 37.431 38.000 -0.468 0.000 1.058 96 I HN 0.048 nan 8.210 nan 0.000 0.410 97 F N 2.107 121.922 119.950 -0.224 0.000 2.095 97 F HA -0.248 4.279 4.527 0.000 0.000 0.298 97 F C 2.570 178.236 175.800 -0.223 0.000 1.104 97 F CA 1.760 59.649 58.000 -0.185 0.000 1.232 97 F CB -0.094 38.827 39.000 -0.132 0.000 0.987 97 F HN -0.011 nan 8.300 nan 0.000 0.475 98 E N -0.401 119.780 120.200 -0.032 0.000 2.106 98 E HA -0.216 4.134 4.350 0.000 0.000 0.192 98 E C 2.475 178.653 176.600 -0.704 0.000 0.984 98 E CA 1.149 57.432 56.400 -0.196 0.000 0.806 98 E CB -1.287 28.442 29.700 0.049 0.000 0.750 98 E HN 0.549 nan 8.360 nan 0.000 0.458 99 C N 0.987 119.671 119.300 -1.026 0.000 2.432 99 C HA -0.037 4.423 4.460 0.000 0.000 0.277 99 C C 2.889 177.539 174.990 -0.567 0.000 1.249 99 C CA 1.302 59.614 59.018 -1.177 0.000 1.725 99 C CB -0.974 26.264 27.740 -0.837 0.000 2.028 99 C HN 0.468 nan 8.230 nan 0.000 0.477 100 A N 0.305 122.864 122.820 -0.435 0.000 1.902 100 A HA -0.142 4.178 4.320 0.000 0.000 0.217 100 A C 2.260 179.629 177.584 -0.358 0.000 1.181 100 A CA 2.064 53.902 52.037 -0.331 0.000 0.623 100 A CB -0.585 18.225 19.000 -0.316 0.000 0.818 100 A HN 0.611 nan 8.150 nan 0.000 0.443 101 M N -1.130 118.182 119.600 -0.480 0.000 2.159 101 M HA -0.159 4.321 4.480 0.000 0.000 0.263 101 M C 2.284 178.439 176.300 -0.242 0.000 1.063 101 M CA 1.883 56.950 55.300 -0.387 0.000 1.110 101 M CB -1.051 31.292 32.600 -0.428 0.000 1.374 101 M HN 0.603 nan 8.290 nan 0.000 0.411 102 Q N 0.854 120.498 119.800 -0.260 0.000 2.119 102 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 102 Q C 1.754 177.689 176.000 -0.109 0.000 0.972 102 Q CA 1.551 57.259 55.803 -0.158 0.000 0.847 102 Q CB -0.166 28.461 28.738 -0.186 0.000 0.903 102 Q HN 0.493 nan 8.270 nan 0.000 0.433 103 V N -2.120 117.711 119.914 -0.137 0.000 3.650 103 V HA 0.146 4.266 4.120 0.000 0.000 0.271 103 V C 0.446 176.493 176.094 -0.079 0.000 1.281 103 V CA 0.276 62.528 62.300 -0.080 0.000 1.120 103 V CB -0.431 31.351 31.823 -0.068 0.000 0.856 103 V HN 0.134 nan 8.190 nan 0.000 0.443 104 D N 2.446 122.779 120.400 -0.110 0.000 2.520 104 D HA 0.223 4.863 4.640 0.000 0.000 0.243 104 D C 1.187 177.444 176.300 -0.071 0.000 1.160 104 D CA 1.131 55.070 54.000 -0.102 0.000 0.877 104 D CB 1.100 41.820 40.800 -0.133 0.000 1.150 104 D HN 0.351 nan 8.370 nan 0.000 0.494 105 G N 2.216 110.981 108.800 -0.058 0.000 3.502 105 G HA2 0.404 4.364 3.960 0.000 0.000 0.267 105 G HA3 0.404 4.364 3.960 0.000 0.000 0.267 105 G C 1.053 175.927 174.900 -0.044 0.000 1.090 105 G CA 0.123 45.197 45.100 -0.043 0.000 0.795 105 G HN 0.940 nan 8.290 nan 0.000 0.535 106 G N 0.284 109.051 108.800 -0.056 0.000 2.176 106 G HA2 -0.218 3.742 3.960 0.000 0.000 0.253 106 G HA3 -0.218 3.742 3.960 0.000 0.000 0.253 106 G C 0.648 175.512 174.900 -0.060 0.000 0.979 106 G CA 0.400 45.467 45.100 -0.055 0.000 0.641 106 G HN 0.413 nan 8.290 nan 0.000 0.530 107 E N 0.269 120.431 120.200 -0.063 0.000 2.693 107 E HA 0.460 4.810 4.350 0.000 0.000 0.214 107 E C 1.072 177.618 176.600 -0.090 0.000 0.990 107 E CA 0.645 57.006 56.400 -0.066 0.000 1.047 107 E CB 0.597 30.270 29.700 -0.045 0.000 1.039 107 E HN 1.784 nan 8.360 nan 0.000 0.475 108 G N 0.197 108.934 108.800 -0.106 0.000 2.619 108 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 108 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 108 G C -0.843 174.007 174.900 -0.083 0.000 1.256 108 G CA -0.623 44.403 45.100 -0.124 0.000 0.826 108 G HN 0.021 nan 8.290 nan 0.000 0.619 109 V N 0.983 120.855 119.914 -0.070 0.000 2.588 109 V HA 0.715 4.835 4.120 0.000 0.000 0.304 109 V C -0.133 175.961 176.094 0.001 0.000 1.042 109 V CA -0.802 61.472 62.300 -0.044 0.000 0.877 109 V CB 1.628 33.408 31.823 -0.071 0.000 0.996 109 V HN 1.148 nan 8.190 nan 0.000 0.425 110 L N 6.104 127.338 121.223 0.019 0.000 2.296 110 L HA 0.629 4.969 4.340 0.000 0.000 0.286 110 L C -0.766 176.145 176.870 0.067 0.000 1.023 110 L CA 0.048 54.921 54.840 0.056 0.000 0.812 110 L CB 1.177 43.262 42.059 0.044 0.000 1.223 110 L HN 0.548 nan 8.230 nan 0.000 0.421 111 L N 6.131 127.419 121.223 0.107 0.000 2.282 111 L HA 0.467 4.807 4.340 0.000 0.000 0.288 111 L C -0.633 176.265 176.870 0.046 0.000 1.033 111 L CA -0.719 54.194 54.840 0.123 0.000 0.807 111 L CB 1.524 43.732 42.059 0.248 0.000 1.209 111 L HN 0.432 nan 8.230 nan 0.000 0.423 112 I N 5.106 125.655 120.570 -0.035 0.000 2.315 112 I HA 0.392 4.562 4.170 0.000 0.000 0.291 112 I C 0.122 176.074 176.117 -0.275 0.000 1.006 112 I CA -0.483 60.765 61.300 -0.087 0.000 1.265 112 I CB 1.214 39.189 38.000 -0.041 0.000 1.387 112 I HN 0.422 nan 8.210 nan 0.000 0.475 113 I N 6.215 126.628 120.570 -0.261 0.000 2.436 113 I HA 0.346 4.516 4.170 0.000 0.000 0.289 113 I C 0.294 176.310 176.117 -0.169 0.000 1.010 113 I CA -0.913 60.137 61.300 -0.416 0.000 1.098 113 I CB 1.458 39.247 38.000 -0.353 0.000 1.266 113 I HN 0.351 nan 8.210 nan 0.000 0.434 114 K N 3.323 123.674 120.400 -0.081 0.000 2.237 114 K HA 0.130 4.450 4.320 0.000 0.000 0.270 114 K C 0.047 176.617 176.600 -0.049 0.000 1.015 114 K CA -0.550 55.753 56.287 0.026 0.000 0.949 114 K CB 0.609 33.263 32.500 0.257 0.000 0.976 114 K HN 0.384 nan 8.250 nan 0.000 0.472 115 N N 2.940 121.480 118.700 -0.267 0.000 2.671 115 N HA 0.041 4.781 4.740 0.000 0.000 0.274 115 N C -1.753 173.361 175.510 -0.660 0.000 1.188 115 N CA 0.288 53.135 53.050 -0.337 0.000 1.065 115 N CB -0.300 38.035 38.487 -0.255 0.000 1.415 115 N HN 0.340 nan 8.380 nan 0.000 0.511 116 Y N -0.148 120.192 120.300 0.066 0.000 2.512 116 Y HA 0.251 4.801 4.550 0.000 0.000 0.348 116 Y C 1.751 177.691 175.900 0.068 0.000 0.990 116 Y CA -0.996 57.161 58.100 0.095 0.000 1.033 116 Y CB 1.532 40.068 38.460 0.125 0.000 1.259 116 Y HN 0.129 nan 8.280 nan 0.000 0.461 117 T N 1.216 115.904 114.554 0.223 0.000 2.624 117 T HA -0.236 4.114 4.350 0.000 0.000 0.268 117 T C 1.980 176.747 174.700 0.111 0.000 1.041 117 T CA 2.294 64.472 62.100 0.131 0.000 1.159 117 T CB -0.560 68.388 68.868 0.135 0.000 0.863 117 T HN 1.041 nan 8.240 nan 0.000 0.434 118 G N 1.154 110.025 108.800 0.118 0.000 2.402 118 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 118 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 118 G C 1.308 176.296 174.900 0.148 0.000 1.162 118 G CA 0.977 46.130 45.100 0.088 0.000 0.777 118 G HN 0.388 nan 8.290 nan 0.000 0.539 119 D N 0.694 121.225 120.400 0.217 0.000 2.097 119 D HA -0.085 4.555 4.640 0.000 0.000 0.195 119 D C 2.611 179.081 176.300 0.283 0.000 0.989 119 D CA 0.370 54.557 54.000 0.313 0.000 0.827 119 D CB -0.161 40.807 40.800 0.280 0.000 0.966 119 D HN 0.189 nan 8.370 nan 0.000 0.456 120 I N 0.517 121.175 120.570 0.148 0.000 2.163 120 I HA -0.218 3.952 4.170 0.000 0.000 0.243 120 I C 2.439 178.588 176.117 0.054 0.000 1.085 120 I CA 0.769 62.108 61.300 0.065 0.000 1.347 120 I CB -0.842 37.151 38.000 -0.012 0.000 1.044 120 I HN 0.089 nan 8.210 nan 0.000 0.408 121 L N 1.474 122.728 121.223 0.051 0.000 2.017 121 L HA -0.179 4.161 4.340 0.000 0.000 0.208 121 L C 2.124 179.024 176.870 0.050 0.000 1.073 121 L CA 1.941 56.792 54.840 0.019 0.000 0.745 121 L CB -0.844 41.225 42.059 0.018 0.000 0.894 121 L HN 0.168 nan 8.230 nan 0.000 0.432 122 N N -0.845 117.909 118.700 0.090 0.000 2.142 122 N HA -0.140 4.600 4.740 0.000 0.000 0.186 122 N C 1.754 177.269 175.510 0.009 0.000 1.023 122 N CA 1.590 54.660 53.050 0.034 0.000 0.852 122 N CB -0.462 38.031 38.487 0.010 0.000 0.998 122 N HN 0.342 nan 8.380 nan 0.000 0.424 123 F N 1.684 121.657 119.950 0.037 0.000 2.259 123 F HA 0.024 4.551 4.527 0.000 0.000 0.298 123 F C 2.273 178.129 175.800 0.093 0.000 1.088 123 F CA 0.777 58.812 58.000 0.058 0.000 1.358 123 F CB -0.073 38.967 39.000 0.065 0.000 1.040 123 F HN 0.082 nan 8.300 nan 0.000 0.505 124 E N -0.561 119.772 120.200 0.223 0.000 2.072 124 E HA -0.143 4.207 4.350 0.000 0.000 0.191 124 E C 2.132 178.873 176.600 0.235 0.000 0.985 124 E CA 1.673 58.197 56.400 0.208 0.000 0.801 124 E CB -0.276 29.262 29.700 -0.270 0.000 0.750 124 E HN 0.292 nan 8.360 nan 0.000 0.452 125 T N 1.032 115.645 114.554 0.098 0.000 2.746 125 T HA -0.155 4.195 4.350 0.000 0.000 0.267 125 T C 1.993 176.706 174.700 0.023 0.000 1.039 125 T CA 1.245 63.376 62.100 0.053 0.000 1.142 125 T CB -0.199 68.677 68.868 0.013 0.000 0.866 125 T HN 0.226 nan 8.240 nan 0.000 0.444 126 A N 1.321 124.147 122.820 0.010 0.000 1.933 126 A HA -0.131 4.189 4.320 0.000 0.000 0.218 126 A C 2.549 180.139 177.584 0.010 0.000 1.175 126 A CA 2.066 54.113 52.037 0.016 0.000 0.628 126 A CB -1.291 17.672 19.000 -0.063 0.000 0.814 126 A HN 0.471 nan 8.150 nan 0.000 0.444 127 T N 0.336 114.878 114.554 -0.020 0.000 2.720 127 T HA -0.175 4.175 4.350 0.000 0.000 0.268 127 T C 1.719 176.112 174.700 -0.511 0.000 1.037 127 T CA 1.760 63.722 62.100 -0.230 0.000 1.144 127 T CB -0.309 68.440 68.868 -0.198 0.000 0.864 127 T HN 0.685 nan 8.240 nan 0.000 0.444 128 E N 0.788 120.735 120.200 -0.422 0.000 2.072 128 E HA -0.015 4.335 4.350 0.000 0.000 0.191 128 E C 2.323 178.859 176.600 -0.107 0.000 0.985 128 E CA 0.745 56.891 56.400 -0.423 0.000 0.801 128 E CB -0.317 29.260 29.700 -0.206 0.000 0.750 128 E HN 0.429 nan 8.360 nan 0.000 0.452 129 L N 0.873 122.086 121.223 -0.016 0.000 2.046 129 L HA -0.206 4.134 4.340 0.000 0.000 0.208 129 L C 2.570 179.605 176.870 0.275 0.000 1.077 129 L CA 0.918 55.801 54.840 0.071 0.000 0.747 129 L CB -0.460 41.593 42.059 -0.010 0.000 0.896 129 L HN 0.148 nan 8.230 nan 0.000 0.432 130 L N -0.890 120.493 121.223 0.266 0.000 1.989 130 L HA -0.306 4.034 4.340 0.000 0.000 0.211 130 L C 2.700 179.622 176.870 0.086 0.000 1.071 130 L CA 1.714 56.627 54.840 0.121 0.000 0.749 130 L CB -0.707 41.310 42.059 -0.071 0.000 0.890 130 L HN 0.332 nan 8.230 nan 0.000 0.431 131 H N -0.209 118.837 119.070 -0.040 0.000 2.319 131 H HA -0.233 4.323 4.556 0.000 0.000 0.299 131 H C 1.824 177.209 175.328 0.095 0.000 1.092 131 H CA 2.083 58.171 56.048 0.067 0.000 1.302 131 H CB -0.005 29.850 29.762 0.155 0.000 1.373 131 H HN 0.195 nan 8.280 nan 0.000 0.497 132 D N -0.839 119.696 120.400 0.225 0.000 2.354 132 D HA -0.072 4.568 4.640 0.000 0.000 0.216 132 D C 1.096 177.446 176.300 0.083 0.000 0.970 132 D CA 1.006 55.099 54.000 0.155 0.000 0.905 132 D CB -0.050 40.824 40.800 0.124 0.000 0.903 132 D HN 0.306 nan 8.370 nan 0.000 0.508 133 S N -1.639 114.121 115.700 0.100 0.000 2.572 133 S HA 0.379 4.849 4.470 0.000 0.000 0.228 133 S C 1.387 175.996 174.600 0.015 0.000 0.963 133 S CA 0.259 58.517 58.200 0.097 0.000 0.939 133 S CB 1.038 64.387 63.200 0.248 0.000 0.804 133 S HN 0.374 nan 8.310 nan 0.000 0.480 134 G N 1.018 109.789 108.800 -0.050 0.000 2.175 134 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 134 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 134 G C 0.085 174.927 174.900 -0.097 0.000 0.982 134 G CA -0.056 44.993 45.100 -0.086 0.000 0.641 134 G HN 0.426 nan 8.290 nan 0.000 0.527 135 V N 1.505 121.364 119.914 -0.092 0.000 2.461 135 V HA 0.398 4.518 4.120 0.000 0.000 0.275 135 V C 0.896 176.944 176.094 -0.076 0.000 1.047 135 V CA -0.262 61.977 62.300 -0.102 0.000 0.955 135 V CB 1.587 33.325 31.823 -0.142 0.000 0.988 135 V HN 0.407 nan 8.190 nan 0.000 0.471 136 K N 4.499 124.833 120.400 -0.110 0.000 2.349 136 K HA 0.499 4.819 4.320 0.000 0.000 0.289 136 K C -0.934 175.593 176.600 -0.122 0.000 1.064 136 K CA -0.052 56.135 56.287 -0.166 0.000 0.947 136 K CB 0.987 33.285 32.500 -0.337 0.000 1.007 136 K HN 0.522 nan 8.250 nan 0.000 0.478 137 V N 2.916 122.856 119.914 0.043 0.000 3.049 137 V HA 0.622 4.742 4.120 0.000 0.000 0.309 137 V C -1.248 175.039 176.094 0.322 0.000 1.148 137 V CA -0.256 62.106 62.300 0.103 0.000 0.990 137 V CB 2.343 34.196 31.823 0.050 0.000 1.039 137 V HN 0.992 nan 8.190 nan 0.000 0.430 138 T N 2.381 117.097 114.554 0.270 0.000 2.787 138 T HA 0.796 5.146 4.350 0.000 0.000 0.297 138 T C -0.749 174.136 174.700 0.307 0.000 1.221 138 T CA 0.327 62.661 62.100 0.389 0.000 1.006 138 T CB 1.929 71.041 68.868 0.406 0.000 1.328 138 T HN 1.302 nan 8.240 nan 0.000 0.509 139 T N -0.610 114.166 114.554 0.370 0.000 2.916 139 T HA 0.794 5.144 4.350 0.000 0.000 0.292 139 T C -1.210 173.626 174.700 0.227 0.000 1.055 139 T CA -0.713 61.572 62.100 0.309 0.000 1.009 139 T CB 1.531 70.670 68.868 0.451 0.000 1.118 139 T HN 0.516 nan 8.240 nan 0.000 0.497 140 V N 1.535 121.533 119.914 0.139 0.000 2.569 140 V HA 0.489 4.609 4.120 0.000 0.000 0.301 140 V C -0.412 175.710 176.094 0.047 0.000 1.044 140 V CA -0.870 61.479 62.300 0.081 0.000 0.874 140 V CB 1.873 33.717 31.823 0.036 0.000 1.002 140 V HN 0.929 nan 8.190 nan 0.000 0.424 141 V N 5.705 125.649 119.914 0.050 0.000 2.439 141 V HA 0.471 4.591 4.120 0.000 0.000 0.282 141 V C -0.124 175.962 176.094 -0.013 0.000 1.039 141 V CA -0.499 61.806 62.300 0.009 0.000 0.913 141 V CB 1.670 33.507 31.823 0.023 0.000 0.983 141 V HN 0.573 nan 8.190 nan 0.000 0.460 142 I N 5.140 125.688 120.570 -0.037 0.000 2.339 142 I HA 0.412 4.582 4.170 0.000 0.000 0.290 142 I C -0.108 175.967 176.117 -0.071 0.000 0.994 142 I CA -0.488 60.787 61.300 -0.042 0.000 1.191 142 I CB 1.472 39.454 38.000 -0.029 0.000 1.343 142 I HN 0.805 nan 8.210 nan 0.000 0.458 143 D N 4.170 124.536 120.400 -0.058 0.000 2.945 143 D HA 0.031 4.671 4.640 0.000 0.000 0.369 143 D C 0.465 176.715 176.300 -0.082 0.000 1.294 143 D CA -0.351 53.607 54.000 -0.069 0.000 0.778 143 D CB 0.071 40.876 40.800 0.007 0.000 1.188 143 D HN 0.477 nan 8.370 nan 0.000 0.479 144 D N -1.127 119.214 120.400 -0.098 0.000 2.317 144 D HA -0.144 4.496 4.640 0.000 0.000 0.211 144 D C 0.094 176.325 176.300 -0.115 0.000 0.966 144 D CA -0.001 53.929 54.000 -0.117 0.000 0.876 144 D CB -0.006 40.734 40.800 -0.099 0.000 0.927 144 D HN 0.167 nan 8.370 nan 0.000 0.519 145 D N 1.468 121.797 120.400 -0.118 0.000 2.346 145 D HA -0.030 4.610 4.640 0.000 0.000 0.260 145 D C 1.576 177.783 176.300 -0.156 0.000 1.252 145 D CA -0.197 53.732 54.000 -0.118 0.000 0.895 145 D CB 1.441 42.177 40.800 -0.107 0.000 1.097 145 D HN -0.010 nan 8.370 nan 0.000 0.489 146 V N 2.515 122.347 119.914 -0.135 0.000 3.510 146 V HA 0.110 4.230 4.120 0.000 0.000 0.270 146 V C 1.711 177.716 176.094 -0.149 0.000 1.201 146 V CA 1.082 63.289 62.300 -0.155 0.000 1.166 146 V CB -0.420 31.352 31.823 -0.085 0.000 0.825 146 V HN 0.469 nan 8.190 nan 0.000 0.484 147 A N 1.296 124.032 122.820 -0.140 0.000 1.874 147 A HA 0.361 4.681 4.320 0.000 0.000 0.214 147 A C 1.262 178.793 177.584 -0.087 0.000 1.189 147 A CA 1.642 53.609 52.037 -0.116 0.000 0.615 147 A CB -0.321 18.585 19.000 -0.157 0.000 0.830 147 A HN 1.425 nan 8.150 nan 0.000 0.443 148 V N -2.327 117.528 119.914 -0.099 0.000 2.760 148 V HA 0.621 4.741 4.120 0.000 0.000 0.309 148 V C -0.806 175.235 176.094 -0.090 0.000 1.077 148 V CA -1.052 61.204 62.300 -0.074 0.000 0.910 148 V CB 1.689 33.479 31.823 -0.054 0.000 1.008 148 V HN 0.344 nan 8.190 nan 0.000 0.424 149 K N 3.154 123.513 120.400 -0.068 0.000 2.213 149 K HA 0.431 4.751 4.320 0.000 0.000 0.270 149 K C -0.773 175.815 176.600 -0.020 0.000 1.002 149 K CA -0.057 56.201 56.287 -0.050 0.000 0.868 149 K CB 0.711 33.199 32.500 -0.020 0.000 1.093 149 K HN 0.952 nan 8.250 nan 0.000 0.454 150 D N 1.814 122.206 120.400 -0.013 0.000 2.872 150 D HA -0.159 4.481 4.640 0.000 0.000 0.248 150 D C -0.228 176.057 176.300 -0.025 0.000 1.104 150 D CA 0.900 54.896 54.000 -0.008 0.000 0.784 150 D CB -1.158 39.644 40.800 0.003 0.000 1.036 150 D HN 0.572 nan 8.370 nan 0.000 0.426 151 S N -0.714 114.967 115.700 -0.032 0.000 2.596 151 S HA 0.368 4.838 4.470 0.000 0.000 0.262 151 S C 2.007 176.548 174.600 -0.098 0.000 1.218 151 S CA -0.515 57.649 58.200 -0.060 0.000 0.998 151 S CB 0.715 63.889 63.200 -0.045 0.000 1.060 151 S HN 0.321 nan 8.310 nan 0.000 0.552 152 L N -0.254 120.830 121.223 -0.231 0.000 2.042 152 L HA -0.094 4.246 4.340 0.000 0.000 0.210 152 L C 0.984 177.649 176.870 -0.341 0.000 1.076 152 L CA 1.567 56.160 54.840 -0.412 0.000 0.749 152 L CB -0.535 41.000 42.059 -0.873 0.000 0.893 152 L HN 0.712 nan 8.230 nan 0.000 0.432 153 Y N -1.410 118.947 120.300 0.094 0.000 2.720 153 Y HA 0.287 4.838 4.550 0.000 0.000 0.277 153 Y C 0.055 176.055 175.900 0.167 0.000 1.144 153 Y CA -0.606 57.563 58.100 0.115 0.000 1.221 153 Y CB 0.554 39.063 38.460 0.081 0.000 1.163 153 Y HN -0.114 nan 8.280 nan 0.000 0.537 154 T N 1.054 115.707 114.554 0.165 0.000 3.032 154 T HA 0.598 4.948 4.350 0.000 0.000 0.312 154 T C -0.674 174.040 174.700 0.023 0.000 1.078 154 T CA -0.742 61.402 62.100 0.073 0.000 1.028 154 T CB 1.627 70.488 68.868 -0.011 0.000 1.091 154 T HN 0.177 nan 8.240 nan 0.000 0.457 155 A N 2.327 125.154 122.820 0.011 0.000 2.260 155 A HA 0.855 5.175 4.320 0.000 0.000 0.312 155 A C 1.014 178.607 177.584 0.015 0.000 1.321 155 A CA 0.514 52.559 52.037 0.013 0.000 0.928 155 A CB -0.611 18.394 19.000 0.009 0.000 1.158 155 A HN 1.665 nan 8.150 nan 0.000 0.542 156 G N 2.390 111.212 108.800 0.038 0.000 2.464 156 G HA2 -0.105 3.855 3.960 0.000 0.000 0.216 156 G HA3 -0.105 3.855 3.960 0.000 0.000 0.216 156 G C -0.315 174.594 174.900 0.015 0.000 1.186 156 G CA -0.462 44.695 45.100 0.095 0.000 1.010 156 G HN 0.909 nan 8.290 nan 0.000 0.585 157 R N 0.434 120.927 120.500 -0.010 0.000 2.540 157 R HA 0.574 4.914 4.340 0.000 0.000 0.287 157 R C 0.447 176.648 176.300 -0.165 0.000 0.980 157 R CA -0.809 55.208 56.100 -0.139 0.000 0.966 157 R CB 1.279 31.414 30.300 -0.274 0.000 1.106 157 R HN 0.551 nan 8.270 nan 0.000 0.480 158 R N 0.287 120.675 120.500 -0.187 0.000 2.594 158 R HA 0.155 4.495 4.340 0.000 0.000 0.272 158 R C 0.428 176.575 176.300 -0.255 0.000 1.074 158 R CA -0.122 55.802 56.100 -0.294 0.000 1.105 158 R CB 0.544 30.800 30.300 -0.072 0.000 1.008 158 R HN 0.677 nan 8.270 nan 0.000 0.472 159 G N 1.287 109.861 108.800 -0.377 0.000 2.325 159 G HA2 0.446 4.406 3.960 0.000 0.000 0.298 159 G HA3 0.446 4.406 3.960 0.000 0.000 0.298 159 G C 0.072 174.985 174.900 0.023 0.000 1.134 159 G CA -0.463 44.555 45.100 -0.137 0.000 0.876 159 G HN 0.469 nan 8.290 nan 0.000 0.452 160 V N 0.184 120.090 119.914 -0.013 0.000 5.838 160 V HA 0.814 4.934 4.120 0.000 0.000 0.296 160 V C 1.945 178.025 176.094 -0.023 0.000 1.592 160 V CA 0.299 62.585 62.300 -0.022 0.000 0.723 160 V CB 0.526 32.324 31.823 -0.042 0.000 1.408 160 V HN 0.854 nan 8.190 nan 0.000 0.418 161 A N 0.115 122.925 122.820 -0.016 0.000 2.076 161 A HA -0.153 4.167 4.320 0.000 0.000 0.220 161 A C 1.782 179.366 177.584 0.001 0.000 1.160 161 A CA 2.354 54.398 52.037 0.011 0.000 0.653 161 A CB -1.429 17.601 19.000 0.050 0.000 0.801 161 A HN 0.937 nan 8.150 nan 0.000 0.455 162 N N -0.207 118.484 118.700 -0.014 0.000 2.443 162 N HA -0.093 4.647 4.740 0.000 0.000 0.184 162 N C 1.439 176.936 175.510 -0.021 0.000 1.037 162 N CA 1.636 54.672 53.050 -0.023 0.000 0.896 162 N CB -0.453 38.008 38.487 -0.042 0.000 0.959 162 N HN 0.410 nan 8.380 nan 0.000 0.442 163 T N -0.876 113.670 114.554 -0.013 0.000 2.759 163 T HA -0.099 4.251 4.350 0.000 0.000 0.269 163 T C 1.874 176.555 174.700 -0.032 0.000 1.042 163 T CA 1.220 63.323 62.100 0.006 0.000 1.140 163 T CB -0.253 68.645 68.868 0.051 0.000 0.864 163 T HN 0.026 nan 8.240 nan 0.000 0.455 164 V N 1.509 121.372 119.914 -0.085 0.000 2.307 164 V HA -0.099 4.021 4.120 0.000 0.000 0.245 164 V C 2.465 178.467 176.094 -0.153 0.000 1.045 164 V CA 1.426 63.576 62.300 -0.250 0.000 1.024 164 V CB -0.652 31.014 31.823 -0.262 0.000 0.651 164 V HN 0.464 nan 8.190 nan 0.000 0.449 165 L N -0.693 120.517 121.223 -0.021 0.000 2.083 165 L HA -0.165 4.175 4.340 0.000 0.000 0.209 165 L C 2.369 179.296 176.870 0.096 0.000 1.083 165 L CA 1.614 56.521 54.840 0.112 0.000 0.752 165 L CB -0.568 41.518 42.059 0.045 0.000 0.899 165 L HN 0.271 nan 8.230 nan 0.000 0.433 166 I N -0.181 120.404 120.570 0.026 0.000 2.315 166 I HA -0.237 3.933 4.170 0.000 0.000 0.248 166 I C 2.415 178.539 176.117 0.011 0.000 1.117 166 I CA 1.216 62.529 61.300 0.022 0.000 1.404 166 I CB -0.214 37.787 38.000 0.003 0.000 1.071 166 I HN 0.299 nan 8.210 nan 0.000 0.419 167 E N 0.744 120.931 120.200 -0.021 0.000 2.106 167 E HA -0.275 4.075 4.350 0.000 0.000 0.192 167 E C 2.043 178.612 176.600 -0.053 0.000 0.984 167 E CA 1.105 57.486 56.400 -0.033 0.000 0.806 167 E CB -0.007 29.662 29.700 -0.053 0.000 0.750 167 E HN 0.256 nan 8.360 nan 0.000 0.458 168 K N 1.390 121.748 120.400 -0.071 0.000 2.025 168 K HA -0.116 4.204 4.320 0.000 0.000 0.207 168 K C 1.886 178.471 176.600 -0.024 0.000 1.049 168 K CA 1.106 57.330 56.287 -0.104 0.000 0.933 168 K CB -0.244 32.165 32.500 -0.151 0.000 0.714 168 K HN 0.047 nan 8.250 nan 0.000 0.438 169 L N 0.006 121.276 121.223 0.078 0.000 2.027 169 L HA -0.110 4.230 4.340 0.000 0.000 0.206 169 L C 2.322 179.217 176.870 0.042 0.000 1.074 169 L CA 0.876 55.776 54.840 0.099 0.000 0.745 169 L CB -0.473 41.672 42.059 0.142 0.000 0.898 169 L HN -0.014 nan 8.230 nan 0.000 0.433 170 V N 0.287 120.217 119.914 0.027 0.000 2.427 170 V HA -0.171 3.949 4.120 0.000 0.000 0.248 170 V C 2.625 178.719 176.094 -0.000 0.000 1.051 170 V CA 1.838 64.147 62.300 0.014 0.000 1.048 170 V CB -1.244 30.587 31.823 0.013 0.000 0.666 170 V HN 0.572 nan 8.190 nan 0.000 0.456 171 G N -0.136 108.655 108.800 -0.015 0.000 2.440 171 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 171 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 171 G C 1.770 176.645 174.900 -0.041 0.000 1.154 171 G CA 1.100 46.180 45.100 -0.033 0.000 0.767 171 G HN 0.601 nan 8.290 nan 0.000 0.552 172 A N 1.163 123.956 122.820 -0.045 0.000 1.902 172 A HA 0.278 4.598 4.320 0.000 0.000 0.217 172 A C 2.837 180.415 177.584 -0.011 0.000 1.181 172 A CA 2.275 54.290 52.037 -0.037 0.000 0.623 172 A CB -0.836 18.152 19.000 -0.021 0.000 0.818 172 A HN 0.803 nan 8.150 nan 0.000 0.443 173 A N -0.108 122.713 122.820 0.003 0.000 1.877 173 A HA 0.134 4.454 4.320 0.000 0.000 0.216 173 A C 2.516 180.101 177.584 0.002 0.000 1.186 173 A CA 2.229 54.271 52.037 0.008 0.000 0.620 173 A CB -1.043 17.965 19.000 0.013 0.000 0.822 173 A HN 1.063 nan 8.150 nan 0.000 0.443 174 A N -0.571 122.247 122.820 -0.003 0.000 1.898 174 A HA -0.127 4.193 4.320 0.000 0.000 0.216 174 A C 1.962 179.541 177.584 -0.008 0.000 1.181 174 A CA 2.076 54.110 52.037 -0.005 0.000 0.620 174 A CB -0.485 18.511 19.000 -0.006 0.000 0.819 174 A HN 0.504 nan 8.150 nan 0.000 0.442 175 E N 0.456 120.648 120.200 -0.013 0.000 2.110 175 E HA -0.208 4.142 4.350 0.000 0.000 0.193 175 E C 2.105 178.700 176.600 -0.007 0.000 0.988 175 E CA 1.640 58.032 56.400 -0.014 0.000 0.804 175 E CB -0.250 29.434 29.700 -0.027 0.000 0.745 175 E HN 0.737 nan 8.360 nan 0.000 0.458 176 R N -1.458 119.040 120.500 -0.004 0.000 2.307 176 R HA 0.113 4.453 4.340 0.000 0.000 0.199 176 R C 1.055 177.356 176.300 0.002 0.000 1.000 176 R CA 1.019 57.119 56.100 0.001 0.000 1.023 176 R CB 0.133 30.437 30.300 0.006 0.000 0.908 176 R HN 0.167 nan 8.270 nan 0.000 0.473 177 G N 0.665 109.465 108.800 0.000 0.000 2.175 177 G HA2 -0.187 3.773 3.960 0.000 0.000 0.182 177 G HA3 -0.187 3.773 3.960 0.000 0.000 0.182 177 G C -0.820 174.081 174.900 0.001 0.000 1.003 177 G CA -0.103 44.997 45.100 -0.000 0.000 0.666 177 G HN 0.389 nan 8.290 nan 0.000 0.506 178 D N 1.492 121.894 120.400 0.003 0.000 2.419 178 D HA 0.446 5.086 4.640 0.000 0.000 0.236 178 D C 1.429 177.732 176.300 0.004 0.000 1.165 178 D CA 0.895 54.898 54.000 0.006 0.000 0.882 178 D CB 0.998 41.803 40.800 0.008 0.000 1.201 178 D HN 0.592 nan 8.370 nan 0.000 0.443 179 S N 0.880 116.585 115.700 0.009 0.000 2.608 179 S HA 0.030 4.500 4.470 0.000 0.000 0.261 179 S C 1.167 175.775 174.600 0.012 0.000 1.314 179 S CA -0.769 57.436 58.200 0.009 0.000 0.992 179 S CB 0.663 63.875 63.200 0.020 0.000 0.935 179 S HN 0.421 nan 8.310 nan 0.000 0.564 180 L N 0.774 122.001 121.223 0.006 0.000 2.012 180 L HA -0.070 4.270 4.340 0.000 0.000 0.210 180 L C 1.798 178.702 176.870 0.057 0.000 1.073 180 L CA 2.138 56.986 54.840 0.013 0.000 0.748 180 L CB -1.145 40.890 42.059 -0.040 0.000 0.891 180 L HN 0.755 nan 8.230 nan 0.000 0.431 181 D N -0.207 120.246 120.400 0.088 0.000 2.144 181 D HA -0.136 4.504 4.640 0.000 0.000 0.199 181 D C 2.171 178.495 176.300 0.039 0.000 0.984 181 D CA 1.443 55.501 54.000 0.095 0.000 0.834 181 D CB -0.194 40.667 40.800 0.102 0.000 0.955 181 D HN 0.527 nan 8.370 nan 0.000 0.465 182 A N 0.101 122.939 122.820 0.030 0.000 1.929 182 A HA -0.128 4.192 4.320 0.000 0.000 0.216 182 A C 2.465 180.056 177.584 0.011 0.000 1.176 182 A CA 0.925 52.971 52.037 0.015 0.000 0.628 182 A CB -0.755 18.254 19.000 0.014 0.000 0.816 182 A HN 0.327 nan 8.150 nan 0.000 0.444 183 C N -1.037 118.273 119.300 0.016 0.000 2.440 183 C HA 0.124 4.584 4.460 0.000 0.000 0.278 183 C C 3.298 178.296 174.990 0.014 0.000 1.295 183 C CA 0.673 59.700 59.018 0.014 0.000 1.738 183 C CB -1.202 26.547 27.740 0.015 0.000 1.987 183 C HN 0.697 nan 8.230 nan 0.000 0.492 184 A N 0.747 123.579 122.820 0.021 0.000 1.877 184 A HA -0.197 4.123 4.320 0.000 0.000 0.216 184 A C 1.984 179.549 177.584 -0.031 0.000 1.186 184 A CA 1.696 53.740 52.037 0.011 0.000 0.620 184 A CB -0.577 18.446 19.000 0.038 0.000 0.822 184 A HN 0.695 nan 8.150 nan 0.000 0.443 185 E N -0.697 119.479 120.200 -0.040 0.000 2.085 185 E HA -0.207 4.143 4.350 0.000 0.000 0.194 185 E C 1.960 178.536 176.600 -0.040 0.000 0.994 185 E CA 1.284 57.648 56.400 -0.060 0.000 0.801 185 E CB -0.297 29.374 29.700 -0.048 0.000 0.743 185 E HN 0.512 nan 8.360 nan 0.000 0.453 186 L N 0.783 121.995 121.223 -0.019 0.000 2.012 186 L HA -0.088 4.252 4.340 0.000 0.000 0.210 186 L C 2.217 179.080 176.870 -0.011 0.000 1.073 186 L CA 2.370 57.205 54.840 -0.009 0.000 0.748 186 L CB -0.963 41.099 42.059 0.005 0.000 0.891 186 L HN 0.110 nan 8.230 nan 0.000 0.431 187 G N -0.804 107.991 108.800 -0.008 0.000 2.440 187 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 187 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 187 G C 1.722 176.609 174.900 -0.021 0.000 1.154 187 G CA 0.882 45.978 45.100 -0.007 0.000 0.767 187 G HN 0.437 nan 8.290 nan 0.000 0.552 188 R N 0.166 120.644 120.500 -0.036 0.000 2.092 188 R HA 0.034 4.374 4.340 0.000 0.000 0.231 188 R C 2.513 178.783 176.300 -0.050 0.000 1.119 188 R CA 1.275 57.346 56.100 -0.049 0.000 0.970 188 R CB -0.264 29.984 30.300 -0.086 0.000 0.864 188 R HN 0.326 nan 8.270 nan 0.000 0.440 189 K N 1.330 121.702 120.400 -0.046 0.000 2.002 189 K HA -0.133 4.187 4.320 0.000 0.000 0.209 189 K C 2.085 178.662 176.600 -0.038 0.000 1.048 189 K CA 1.301 57.564 56.287 -0.040 0.000 0.930 189 K CB -0.118 32.365 32.500 -0.030 0.000 0.714 189 K HN 0.084 nan 8.250 nan 0.000 0.438 190 L N 1.059 122.264 121.223 -0.030 0.000 2.042 190 L HA -0.238 4.102 4.340 0.000 0.000 0.210 190 L C 2.393 179.229 176.870 -0.057 0.000 1.076 190 L CA 1.531 56.353 54.840 -0.031 0.000 0.749 190 L CB -0.701 41.350 42.059 -0.013 0.000 0.893 190 L HN 0.374 nan 8.230 nan 0.000 0.432 191 N N 0.429 119.096 118.700 -0.054 0.000 2.149 191 N HA -0.201 4.539 4.740 0.000 0.000 0.188 191 N C 1.473 176.921 175.510 -0.103 0.000 1.019 191 N CA 1.298 54.306 53.050 -0.070 0.000 0.857 191 N CB -0.082 38.378 38.487 -0.046 0.000 0.997 191 N HN 0.222 nan 8.380 nan 0.000 0.426 192 N N 0.029 118.677 118.700 -0.087 0.000 2.521 192 N HA -0.014 4.726 4.740 0.000 0.000 0.188 192 N C 0.405 175.839 175.510 -0.128 0.000 1.146 192 N CA 0.479 53.471 53.050 -0.097 0.000 0.893 192 N CB 0.240 38.685 38.487 -0.070 0.000 0.975 192 N HN 0.550 nan 8.380 nan 0.000 0.451 193 Q N -0.906 118.811 119.800 -0.138 0.000 2.189 193 Q HA 0.268 4.608 4.340 0.000 0.000 0.223 193 Q C 0.289 176.192 176.000 -0.161 0.000 0.828 193 Q CA -0.253 55.500 55.803 -0.084 0.000 0.967 193 Q CB 1.400 30.128 28.738 -0.018 0.000 1.139 193 Q HN 0.090 nan 8.270 nan 0.000 0.497 194 G N 0.083 108.676 108.800 -0.345 0.000 2.461 194 G HA2 0.522 4.482 3.960 0.000 0.000 0.323 194 G HA3 0.522 4.482 3.960 0.000 0.000 0.323 194 G C -1.167 173.444 174.900 -0.482 0.000 1.229 194 G CA -0.251 44.698 45.100 -0.252 0.000 0.941 194 G HN 0.150 nan 8.290 nan 0.000 0.477 195 H N 0.622 119.664 119.070 -0.046 0.000 2.759 195 H HA 0.585 5.141 4.556 0.000 0.000 0.354 195 H C -0.890 174.404 175.328 -0.057 0.000 1.074 195 H CA -0.586 55.425 56.048 -0.062 0.000 1.226 195 H CB 2.405 32.122 29.762 -0.076 0.000 1.648 195 H HN 0.446 nan 8.280 nan 0.000 0.529 196 S N 2.267 117.984 115.700 0.027 0.000 2.569 196 S HA 0.623 5.093 4.470 0.000 0.000 0.280 196 S C -0.665 173.905 174.600 -0.050 0.000 1.111 196 S CA -0.709 57.488 58.200 -0.005 0.000 0.887 196 S CB 2.411 65.597 63.200 -0.024 0.000 1.095 196 S HN 0.579 nan 8.310 nan 0.000 0.476 197 I N 0.851 121.381 120.570 -0.065 0.000 2.775 197 I HA 0.692 4.862 4.170 0.000 0.000 0.295 197 I C -0.727 175.282 176.117 -0.179 0.000 1.287 197 I CA -0.297 60.910 61.300 -0.154 0.000 1.029 197 I CB 1.887 39.765 38.000 -0.204 0.000 1.282 197 I HN 0.815 nan 8.210 nan 0.000 0.426 198 G N 6.006 114.654 108.800 -0.253 0.000 2.533 198 G HA2 0.755 4.715 3.960 0.000 0.000 0.304 198 G HA3 0.755 4.715 3.960 0.000 0.000 0.304 198 G C -1.530 173.143 174.900 -0.378 0.000 1.263 198 G CA -0.619 44.320 45.100 -0.269 0.000 0.964 198 G HN 0.696 nan 8.290 nan 0.000 0.479 199 I N -1.699 118.620 120.570 -0.420 0.000 2.865 199 I HA 0.930 5.100 4.170 0.000 0.000 0.302 199 I C -0.236 175.739 176.117 -0.236 0.000 1.140 199 I CA -1.477 59.623 61.300 -0.334 0.000 1.021 199 I CB 2.303 40.116 38.000 -0.312 0.000 1.233 199 I HN 0.776 nan 8.210 nan 0.000 0.427 200 A N 4.902 127.656 122.820 -0.109 0.000 2.386 200 A HA 0.830 5.150 4.320 0.000 0.000 0.311 200 A C -0.162 177.409 177.584 -0.022 0.000 1.068 200 A CA -0.635 51.367 52.037 -0.058 0.000 0.743 200 A CB 1.405 20.387 19.000 -0.031 0.000 1.258 200 A HN 0.923 nan 8.150 nan 0.000 0.429 201 L N 1.252 122.457 121.223 -0.030 0.000 2.693 201 L HA 0.436 4.776 4.340 0.000 0.000 0.235 201 L C 0.923 177.775 176.870 -0.031 0.000 1.127 201 L CA 0.554 55.364 54.840 -0.050 0.000 0.914 201 L CB 0.645 42.622 42.059 -0.137 0.000 1.193 201 L HN 0.850 nan 8.230 nan 0.000 0.502 202 G N -0.114 108.680 108.800 -0.011 0.000 2.716 202 G HA2 0.576 4.536 3.960 0.000 0.000 0.299 202 G HA3 0.576 4.536 3.960 0.000 0.000 0.299 202 G C -1.125 173.786 174.900 0.018 0.000 1.450 202 G CA -0.097 45.005 45.100 0.003 0.000 0.968 202 G HN -0.012 nan 8.290 nan 0.000 0.566 203 A N 0.091 122.928 122.820 0.028 0.000 2.366 203 A HA 0.624 4.944 4.320 0.000 0.000 0.250 203 A C 1.385 179.004 177.584 0.058 0.000 1.099 203 A CA 0.352 52.417 52.037 0.047 0.000 0.794 203 A CB -0.368 18.663 19.000 0.053 0.000 1.056 203 A HN 2.061 nan 8.150 nan 0.000 0.499 219 A N -1.173 121.660 122.820 0.022 0.000 2.581 219 A HA 0.781 5.101 4.320 0.000 0.000 0.290 219 A C -0.625 176.973 177.584 0.023 0.000 1.119 219 A CA 0.737 52.789 52.037 0.024 0.000 0.670 219 A CB -0.105 18.914 19.000 0.031 0.000 1.280 219 A HN 2.339 nan 8.150 nan 0.000 0.425 220 D N -1.006 119.409 120.400 0.026 0.000 2.175 220 D HA 0.580 5.220 4.640 0.000 0.000 0.248 220 D C 0.839 177.163 176.300 0.041 0.000 1.047 220 D CA 0.692 54.707 54.000 0.026 0.000 0.883 220 D CB 0.560 41.375 40.800 0.024 0.000 1.180 220 D HN 2.341 nan 8.370 nan 0.000 0.438 221 N N -1.276 117.449 118.700 0.041 0.000 2.661 221 N HA 0.156 4.896 4.740 0.000 0.000 0.249 221 N C 0.433 176.020 175.510 0.128 0.000 1.142 221 N CA 2.773 55.874 53.050 0.086 0.000 0.727 221 N CB -2.220 36.326 38.487 0.098 0.000 1.099 221 N HN 1.657 nan 8.380 nan 0.000 0.558 222 E N -0.890 119.365 120.200 0.092 0.000 2.263 222 E HA 0.900 5.250 4.350 0.000 0.000 0.264 222 E C 0.243 176.908 176.600 0.110 0.000 0.923 222 E CA -0.223 56.240 56.400 0.105 0.000 0.802 222 E CB 0.902 30.642 29.700 0.067 0.000 1.228 222 E HN 1.509 nan 8.360 nan 0.000 0.417 223 M N -0.790 118.893 119.600 0.140 0.000 2.591 223 M HA 0.769 5.249 4.480 0.000 0.000 0.306 223 M C -0.537 175.836 176.300 0.121 0.000 1.190 223 M CA -0.966 54.415 55.300 0.135 0.000 0.889 223 M CB 2.368 35.100 32.600 0.221 0.000 1.728 223 M HN 0.361 nan 8.290 nan 0.000 0.458 224 E N 1.888 122.139 120.200 0.084 0.000 2.089 224 E HA 0.346 4.696 4.350 0.000 0.000 0.284 224 E C -2.071 174.581 176.600 0.088 0.000 1.023 224 E CA -0.279 56.165 56.400 0.074 0.000 0.819 224 E CB 0.594 30.310 29.700 0.027 0.000 1.076 224 E HN 0.552 nan 8.360 nan 0.000 0.396 225 F N 4.332 124.272 119.950 -0.018 0.000 2.411 225 F HA 0.479 5.006 4.527 -0.000 0.000 0.355 225 F C 1.142 176.918 175.800 -0.039 0.000 1.117 225 F CA 0.452 58.434 58.000 -0.030 0.000 1.139 225 F CB 0.943 39.934 39.000 -0.015 0.000 1.120 225 F HN 0.628 nan 8.300 nan 0.000 0.493 226 G N 4.312 112.732 108.800 -0.632 0.000 2.204 226 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 226 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 226 G C -0.324 174.447 174.900 -0.214 0.000 1.062 226 G CA -0.024 44.811 45.100 -0.442 0.000 0.798 226 G HN 0.885 nan 8.290 nan 0.000 0.496 227 V N 0.151 119.951 119.914 -0.189 0.000 3.096 227 V HA 0.669 4.789 4.120 0.000 0.000 0.306 227 V C 1.288 177.320 176.094 -0.105 0.000 1.088 227 V CA 0.862 63.095 62.300 -0.112 0.000 1.129 227 V CB 1.404 33.171 31.823 -0.093 0.000 1.014 227 V HN 1.120 nan 8.190 nan 0.000 0.486 228 G N 3.737 112.496 108.800 -0.068 0.000 2.434 228 G HA2 0.446 4.406 3.960 0.000 0.000 0.330 228 G HA3 0.446 4.406 3.960 0.000 0.000 0.330 228 G C 0.566 175.394 174.900 -0.120 0.000 1.155 228 G CA -0.265 44.801 45.100 -0.057 0.000 0.917 228 G HN 1.150 nan 8.290 nan 0.000 0.493 229 I N -1.905 118.528 120.570 -0.227 0.000 3.334 229 I HA 0.120 4.290 4.170 0.000 0.000 0.282 229 I C 0.839 176.587 176.117 -0.615 0.000 1.313 229 I CA 0.615 61.695 61.300 -0.368 0.000 1.396 229 I CB -0.282 37.429 38.000 -0.482 0.000 1.054 229 I HN 0.467 nan 8.210 nan 0.000 0.495 230 H N 0.880 119.731 119.070 -0.366 0.000 2.581 230 H HA 0.417 4.973 4.556 0.000 0.000 0.275 230 H C 1.486 176.653 175.328 -0.268 0.000 1.126 230 H CA 0.333 55.975 56.048 -0.676 0.000 1.097 230 H CB 0.981 30.507 29.762 -0.394 0.000 1.626 230 H HN 0.467 nan 8.280 nan 0.000 0.565 231 G N 0.872 109.641 108.800 -0.052 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 0.067 174.985 174.900 0.030 0.000 0.979 231 G CA -0.062 45.057 45.100 0.031 0.000 0.641 231 G HN 0.392 nan 8.290 nan 0.000 0.530 232 E N 1.738 121.953 120.200 0.024 0.000 2.467 232 E HA 0.377 4.727 4.350 0.000 0.000 0.264 232 E C -1.862 174.720 176.600 -0.031 0.000 1.020 232 E CA -0.467 55.913 56.400 -0.035 0.000 0.945 232 E CB 0.322 29.993 29.700 -0.049 0.000 0.942 232 E HN 0.308 nan 8.360 nan 0.000 0.449 233 P HA 0.071 nan 4.420 nan 0.000 0.270 233 P C 0.059 177.343 177.300 -0.026 0.000 1.223 233 P CA -0.000 63.087 63.100 -0.022 0.000 0.785 233 P CB 0.760 32.447 31.700 -0.021 0.000 0.923 234 G N 0.512 109.305 108.800 -0.012 0.000 2.641 234 G HA2 0.267 4.227 3.960 0.000 0.000 0.239 234 G HA3 0.267 4.227 3.960 0.000 0.000 0.239 234 G C 1.022 175.935 174.900 0.021 0.000 1.402 234 G CA -0.712 44.379 45.100 -0.016 0.000 1.046 234 G HN 0.376 nan 8.290 nan 0.000 0.565 235 I N 0.328 120.938 120.570 0.066 0.000 2.179 235 I HA 0.033 4.203 4.170 0.000 0.000 0.242 235 I C 0.782 176.955 176.117 0.093 0.000 1.088 235 I CA 1.786 63.147 61.300 0.101 0.000 1.357 235 I CB -0.212 37.916 38.000 0.212 0.000 1.051 235 I HN 0.659 nan 8.210 nan 0.000 0.409 236 D N -1.581 118.897 120.400 0.131 0.000 2.713 236 D HA 0.283 4.924 4.640 0.000 0.000 0.306 236 D C -0.620 175.741 176.300 0.101 0.000 1.299 236 D CA -0.870 53.181 54.000 0.086 0.000 0.823 236 D CB 0.796 41.628 40.800 0.053 0.000 1.353 236 D HN -0.158 nan 8.370 nan 0.000 0.447 237 R N -0.174 120.365 120.500 0.065 0.000 2.460 237 R HA 0.782 5.122 4.340 0.000 0.000 0.303 237 R C -0.075 176.254 176.300 0.049 0.000 0.968 237 R CA -0.844 55.296 56.100 0.067 0.000 0.889 237 R CB 2.014 32.342 30.300 0.048 0.000 1.123 237 R HN 0.652 nan 8.270 nan 0.000 0.455 238 R N 1.263 121.798 120.500 0.058 0.000 2.764 238 R HA 0.537 4.877 4.340 0.000 0.000 0.270 238 R C -3.012 173.321 176.300 0.055 0.000 1.014 238 R CA -2.123 53.990 56.100 0.022 0.000 0.904 238 R CB 1.415 31.686 30.300 -0.048 0.000 1.236 238 R HN 0.284 nan 8.270 nan 0.000 0.466 239 P HA 0.057 nan 4.420 nan 0.000 0.271 239 P C -1.124 176.241 177.300 0.109 0.000 1.216 239 P CA -0.128 63.016 63.100 0.073 0.000 0.776 239 P CB 0.365 32.086 31.700 0.036 0.000 0.881 240 F N 2.780 122.747 119.950 0.029 0.000 2.424 240 F HA 0.244 4.771 4.527 -0.000 0.000 0.356 240 F C 1.451 177.272 175.800 0.036 0.000 1.110 240 F CA 0.301 58.328 58.000 0.045 0.000 1.161 240 F CB 1.155 40.191 39.000 0.059 0.000 1.115 240 F HN 0.317 nan 8.300 nan 0.000 0.507 241 S N 3.428 118.896 115.700 -0.388 0.000 2.510 241 S HA 0.257 4.727 4.470 0.000 0.000 0.230 241 S C 0.234 174.623 174.600 -0.352 0.000 1.066 241 S CA 0.667 58.724 58.200 -0.239 0.000 0.941 241 S CB -0.278 62.821 63.200 -0.168 0.000 0.829 241 S HN 0.827 nan 8.310 nan 0.000 0.530 242 S N -0.508 114.764 115.700 -0.713 0.000 2.611 242 S HA 0.496 4.966 4.470 0.000 0.000 0.268 242 S C 0.069 174.323 174.600 -0.577 0.000 1.156 242 S CA -0.382 57.525 58.200 -0.488 0.000 0.817 242 S CB 0.680 63.783 63.200 -0.162 0.000 1.122 242 S HN 0.213 nan 8.310 nan 0.000 0.466 243 L N 1.374 122.561 121.223 -0.061 0.000 1.994 243 L HA 0.057 4.397 4.340 0.000 0.000 0.208 243 L C 1.860 178.762 176.870 0.054 0.000 1.071 243 L CA 2.332 57.256 54.840 0.141 0.000 0.745 243 L CB -1.167 41.008 42.059 0.192 0.000 0.892 243 L HN 0.858 nan 8.230 nan 0.000 0.431 244 D N -1.000 119.404 120.400 0.006 0.000 2.133 244 D HA -0.248 4.392 4.640 0.000 0.000 0.195 244 D C 2.160 178.449 176.300 -0.018 0.000 0.997 244 D CA 1.340 55.337 54.000 -0.005 0.000 0.840 244 D CB -0.056 40.731 40.800 -0.022 0.000 0.947 244 D HN 0.392 nan 8.370 nan 0.000 0.452 245 Q N -0.019 119.736 119.800 -0.076 0.000 2.119 245 Q HA -0.064 4.276 4.340 0.000 0.000 0.201 245 Q C 1.940 177.912 176.000 -0.045 0.000 0.972 245 Q CA 1.574 57.327 55.803 -0.084 0.000 0.847 245 Q CB -0.412 28.238 28.738 -0.146 0.000 0.903 245 Q HN 0.154 nan 8.270 nan 0.000 0.433 246 T N -0.463 114.058 114.554 -0.054 0.000 2.746 246 T HA -0.105 4.245 4.350 0.000 0.000 0.267 246 T C 1.735 176.572 174.700 0.230 0.000 1.039 246 T CA 1.419 63.578 62.100 0.098 0.000 1.142 246 T CB -0.330 68.650 68.868 0.187 0.000 0.866 246 T HN 0.098 nan 8.240 nan 0.000 0.444 247 V N 1.991 122.044 119.914 0.232 0.000 2.407 247 V HA -0.159 3.961 4.120 0.000 0.000 0.248 247 V C 2.331 178.551 176.094 0.210 0.000 1.055 247 V CA 1.624 64.078 62.300 0.255 0.000 1.049 247 V CB -0.562 31.366 31.823 0.175 0.000 0.662 247 V HN 0.411 nan 8.190 nan 0.000 0.455 248 D N -0.021 120.458 120.400 0.132 0.000 2.117 248 D HA -0.158 4.482 4.640 0.000 0.000 0.197 248 D C 2.244 178.654 176.300 0.183 0.000 0.987 248 D CA 1.299 55.375 54.000 0.127 0.000 0.829 248 D CB -0.119 40.710 40.800 0.048 0.000 0.961 248 D HN 0.554 nan 8.370 nan 0.000 0.460 249 E N -0.219 120.072 120.200 0.151 0.000 2.106 249 E HA -0.085 4.265 4.350 0.000 0.000 0.192 249 E C 2.215 179.031 176.600 0.361 0.000 0.984 249 E CA 0.632 57.118 56.400 0.143 0.000 0.806 249 E CB -0.020 29.656 29.700 -0.039 0.000 0.750 249 E HN 0.272 nan 8.360 nan 0.000 0.458 250 M N -0.231 119.615 119.600 0.410 0.000 2.099 250 M HA -0.118 4.362 4.480 0.000 0.000 0.262 250 M C 2.130 178.562 176.300 0.220 0.000 1.067 250 M CA 1.263 56.746 55.300 0.304 0.000 1.124 250 M CB -0.219 32.504 32.600 0.205 0.000 1.353 250 M HN 0.107 nan 8.290 nan 0.000 0.410 251 F N 1.551 121.565 119.950 0.106 0.000 2.146 251 F HA -0.221 4.306 4.527 0.000 0.000 0.298 251 F C 1.805 177.627 175.800 0.037 0.000 1.096 251 F CA 1.722 59.755 58.000 0.054 0.000 1.275 251 F CB -0.259 38.762 39.000 0.036 0.000 1.008 251 F HN 0.110 nan 8.300 nan 0.000 0.480 252 D N -0.329 120.155 120.400 0.140 0.000 2.123 252 D HA -0.166 4.474 4.640 0.000 0.000 0.196 252 D C 2.312 178.577 176.300 -0.058 0.000 0.992 252 D CA 2.028 56.041 54.000 0.022 0.000 0.833 252 D CB -0.749 40.100 40.800 0.082 0.000 0.954 252 D HN 0.272 nan 8.370 nan 0.000 0.455 253 T N 0.925 115.497 114.554 0.030 0.000 2.746 253 T HA -0.082 4.268 4.350 0.000 0.000 0.267 253 T C 2.205 176.854 174.700 -0.086 0.000 1.039 253 T CA 0.577 62.693 62.100 0.028 0.000 1.142 253 T CB -0.304 68.665 68.868 0.169 0.000 0.866 253 T HN 0.133 nan 8.240 nan 0.000 0.444 254 L N 0.370 121.496 121.223 -0.162 0.000 2.079 254 L HA -0.064 4.276 4.340 0.000 0.000 0.210 254 L C 2.447 179.116 176.870 -0.336 0.000 1.081 254 L CA 1.082 55.779 54.840 -0.238 0.000 0.752 254 L CB -0.634 41.253 42.059 -0.286 0.000 0.896 254 L HN 0.258 nan 8.230 nan 0.000 0.433 255 L N -0.547 120.430 121.223 -0.410 0.000 2.056 255 L HA -0.138 4.202 4.340 0.000 0.000 0.207 255 L C 2.433 179.186 176.870 -0.195 0.000 1.078 255 L CA 1.110 55.742 54.840 -0.347 0.000 0.749 255 L CB -0.452 41.399 42.059 -0.347 0.000 0.901 255 L HN 0.270 nan 8.230 nan 0.000 0.433 256 V N -4.315 115.519 119.914 -0.134 0.000 3.235 256 V HA 0.104 4.224 4.120 0.000 0.000 0.259 256 V C 1.270 177.334 176.094 -0.051 0.000 1.133 256 V CA 1.008 63.265 62.300 -0.072 0.000 1.128 256 V CB -0.324 31.474 31.823 -0.043 0.000 0.757 256 V HN 0.322 nan 8.190 nan 0.000 0.469 257 N N 1.218 119.880 118.700 -0.063 0.000 2.236 257 N HA 0.261 5.001 4.740 0.000 0.000 0.196 257 N C 1.694 177.188 175.510 -0.026 0.000 1.114 257 N CA 0.851 53.876 53.050 -0.043 0.000 0.859 257 N CB 0.603 39.059 38.487 -0.052 0.000 0.982 257 N HN 0.544 nan 8.380 nan 0.000 0.493 258 G N -0.379 108.397 108.800 -0.040 0.000 2.422 258 G HA2 -0.163 3.797 3.960 0.000 0.000 0.218 258 G HA3 -0.163 3.797 3.960 0.000 0.000 0.218 258 G C 0.735 175.707 174.900 0.119 0.000 1.146 258 G CA 0.329 45.444 45.100 0.025 0.000 0.769 258 G HN 0.326 nan 8.290 nan 0.000 0.547 259 S N -0.246 115.501 115.700 0.079 0.000 2.533 259 S HA 0.427 4.897 4.470 0.000 0.000 0.282 259 S C -1.174 173.557 174.600 0.217 0.000 1.304 259 S CA -0.436 57.835 58.200 0.118 0.000 1.063 259 S CB 0.298 63.563 63.200 0.109 0.000 0.881 259 S HN 0.299 nan 8.310 nan 0.000 0.493 260 Y N 3.915 124.200 120.300 -0.025 0.000 2.424 260 Y HA 0.390 4.940 4.550 0.000 0.000 0.323 260 Y C -1.590 174.239 175.900 -0.119 0.000 1.174 260 Y CA -1.046 57.050 58.100 -0.006 0.000 1.060 260 Y CB 0.946 39.391 38.460 -0.026 0.000 1.314 260 Y HN 0.870 nan 8.280 nan 0.000 0.439 261 H N 5.280 124.181 119.070 -0.281 0.000 2.589 261 H HA 0.883 5.439 4.556 0.000 0.000 0.351 261 H C -0.612 174.378 175.328 -0.564 0.000 1.074 261 H CA -0.763 55.083 56.048 -0.337 0.000 1.203 261 H CB 1.451 31.128 29.762 -0.143 0.000 1.558 261 H HN 0.661 nan 8.280 nan 0.000 0.522 262 R N 1.339 121.592 120.500 -0.411 0.000 2.741 262 R HA 0.379 4.719 4.340 0.000 0.000 0.276 262 R C -1.632 174.563 176.300 -0.175 0.000 1.028 262 R CA -0.747 55.143 56.100 -0.349 0.000 0.865 262 R CB 0.162 30.102 30.300 -0.601 0.000 1.268 262 R HN 0.524 nan 8.270 nan 0.000 0.475 263 T N 1.705 116.202 114.554 -0.095 0.000 2.799 263 T HA 0.604 4.954 4.350 0.000 0.000 0.286 263 T C -0.288 174.406 174.700 -0.009 0.000 0.973 263 T CA -0.458 61.623 62.100 -0.032 0.000 1.035 263 T CB 0.430 69.292 68.868 -0.011 0.000 0.932 263 T HN 0.291 nan 8.240 nan 0.000 0.469 264 L N 4.152 125.397 121.223 0.037 0.000 2.381 264 L HA 0.530 4.870 4.340 0.000 0.000 0.274 264 L C 0.394 177.357 176.870 0.155 0.000 0.988 264 L CA -1.004 53.878 54.840 0.071 0.000 0.824 264 L CB 1.721 43.821 42.059 0.069 0.000 1.263 264 L HN 0.442 nan 8.230 nan 0.000 0.410 265 R N 3.002 123.580 120.500 0.130 0.000 2.531 265 R HA 0.631 4.971 4.340 0.000 0.000 0.273 265 R C -0.912 175.639 176.300 0.418 0.000 1.070 265 R CA -0.372 55.852 56.100 0.207 0.000 1.112 265 R CB 0.954 31.308 30.300 0.090 0.000 1.049 265 R HN 0.463 nan 8.270 nan 0.000 0.508 266 F N -1.566 118.621 119.950 0.395 0.000 2.626 266 F HA 0.403 4.930 4.527 0.000 0.000 0.311 266 F C -1.125 174.971 175.800 0.493 0.000 1.088 266 F CA -1.657 56.617 58.000 0.455 0.000 0.949 266 F CB 1.163 40.301 39.000 0.230 0.000 1.322 266 F HN 0.535 nan 8.300 nan 0.000 0.461 267 W N 4.833 126.218 121.300 0.141 0.000 2.437 267 W HA 0.189 4.849 4.660 -0.000 0.000 0.312 267 W C -0.763 175.637 176.519 -0.197 0.000 1.242 267 W CA -0.113 56.959 57.345 -0.454 0.000 1.340 267 W CB 0.926 30.060 29.460 -0.544 0.000 1.327 267 W HN 0.669 nan 8.180 nan 0.000 0.476 268 D N 6.525 126.341 120.400 -0.973 0.000 2.365 268 D HA -0.068 4.572 4.640 0.000 0.000 0.237 268 D C 0.729 176.432 176.300 -0.995 0.000 1.190 268 D CA -0.286 53.276 54.000 -0.730 0.000 0.867 268 D CB 0.489 40.877 40.800 -0.686 0.000 1.050 268 D HN 0.507 nan 8.370 nan 0.000 0.491 269 Y N 2.238 122.287 120.300 -0.419 0.000 2.509 269 Y HA 0.035 4.585 4.550 0.000 0.000 0.293 269 Y C 1.861 177.746 175.900 -0.025 0.000 1.133 269 Y CA 0.462 58.483 58.100 -0.132 0.000 1.283 269 Y CB -0.336 38.244 38.460 0.200 0.000 1.001 269 Y HN 0.326 nan 8.280 nan 0.000 0.555 270 Q N 0.382 119.933 119.800 -0.414 0.000 2.137 270 Q HA -0.100 4.240 4.340 0.000 0.000 0.198 270 Q C 2.062 177.966 176.000 -0.161 0.000 0.960 270 Q CA 1.374 57.063 55.803 -0.191 0.000 0.847 270 Q CB -0.011 28.553 28.738 -0.290 0.000 0.915 270 Q HN 0.654 nan 8.270 nan 0.000 0.448 271 Q N -0.885 118.728 119.800 -0.311 0.000 2.354 271 Q HA 0.073 4.413 4.340 0.000 0.000 0.203 271 Q C 0.460 176.236 176.000 -0.372 0.000 0.933 271 Q CA 0.523 56.148 55.803 -0.297 0.000 0.901 271 Q CB 0.731 29.264 28.738 -0.341 0.000 1.007 271 Q HN 0.484 nan 8.270 nan 0.000 0.495 272 G N 2.092 110.512 108.800 -0.635 0.000 2.289 272 G HA2 -0.239 3.721 3.960 0.000 0.000 0.280 272 G HA3 -0.239 3.721 3.960 0.000 0.000 0.280 272 G C -0.159 174.048 174.900 -1.155 0.000 1.089 272 G CA 0.415 44.934 45.100 -0.968 0.000 0.939 272 G HN 0.380 nan 8.290 nan 0.000 0.499 273 S N -1.961 112.737 115.700 -1.670 0.000 2.588 273 S HA 0.684 5.154 4.470 0.000 0.000 0.269 273 S C -0.579 173.377 174.600 -1.073 0.000 1.157 273 S CA -1.219 56.324 58.200 -1.095 0.000 0.824 273 S CB 1.080 64.001 63.200 -0.464 0.000 1.126 273 S HN 0.699 nan 8.310 nan 0.000 0.464 274 W N 1.156 122.307 121.300 -0.249 0.000 2.238 274 W HA 0.527 5.187 4.660 -0.000 0.000 0.321 274 W C 0.377 176.694 176.519 -0.337 0.000 1.293 274 W CA 0.041 57.288 57.345 -0.164 0.000 1.204 274 W CB 0.597 30.086 29.460 0.049 0.000 1.167 274 W HN 0.442 nan 8.180 nan 0.000 0.553 275 Q N 2.871 122.473 119.800 -0.330 0.000 2.322 275 Q HA 0.220 4.560 4.340 0.000 0.000 0.265 275 Q C -0.397 175.503 176.000 -0.167 0.000 0.985 275 Q CA -0.654 54.899 55.803 -0.418 0.000 0.849 275 Q CB 1.494 29.681 28.738 -0.918 0.000 1.274 275 Q HN 0.443 nan 8.270 nan 0.000 0.449 276 E N 1.930 122.115 120.200 -0.024 0.000 2.194 276 E HA 0.156 4.506 4.350 0.000 0.000 0.284 276 E C -0.632 176.028 176.600 0.100 0.000 1.035 276 E CA -0.115 56.314 56.400 0.049 0.000 0.836 276 E CB 1.232 30.948 29.700 0.026 0.000 1.070 276 E HN 0.415 nan 8.360 nan 0.000 0.401 277 E N 3.211 123.507 120.200 0.160 0.000 2.218 277 E HA 0.118 4.468 4.350 0.000 0.000 0.263 277 E C -0.950 175.699 176.600 0.081 0.000 0.879 277 E CA -0.502 55.999 56.400 0.169 0.000 0.762 277 E CB 1.289 31.165 29.700 0.293 0.000 1.166 277 E HN 0.344 nan 8.360 nan 0.000 0.415 278 Q N 2.415 122.242 119.800 0.045 0.000 2.332 278 Q HA 0.106 4.446 4.340 0.000 0.000 0.263 278 Q C -0.627 175.370 176.000 -0.006 0.000 0.979 278 Q CA 0.345 56.155 55.803 0.012 0.000 0.885 278 Q CB 0.916 29.667 28.738 0.022 0.000 1.218 278 Q HN 0.381 nan 8.270 nan 0.000 0.405 279 Q N 1.308 121.075 119.800 -0.054 0.000 2.397 279 Q HA 0.483 4.823 4.340 0.000 0.000 0.275 279 Q C -1.182 174.720 176.000 -0.163 0.000 1.090 279 Q CA -0.469 55.283 55.803 -0.084 0.000 0.809 279 Q CB 2.640 31.330 28.738 -0.079 0.000 1.362 279 Q HN 0.558 nan 8.270 nan 0.000 0.431 280 T N 1.787 116.235 114.554 -0.177 0.000 2.861 280 T HA 0.517 4.867 4.350 0.000 0.000 0.287 280 T C -0.584 173.986 174.700 -0.218 0.000 1.003 280 T CA -0.759 61.147 62.100 -0.322 0.000 0.977 280 T CB 1.489 70.176 68.868 -0.302 0.000 0.996 280 T HN 0.223 nan 8.240 nan 0.000 0.448 281 K N 2.388 122.659 120.400 -0.214 0.000 2.207 281 K HA 0.519 4.839 4.320 0.000 0.000 0.255 281 K C -0.430 176.152 176.600 -0.030 0.000 0.941 281 K CA -1.147 55.106 56.287 -0.055 0.000 0.825 281 K CB 1.510 34.042 32.500 0.053 0.000 1.119 281 K HN 0.329 nan 8.250 nan 0.000 0.430 282 Q N 2.302 122.120 119.800 0.030 0.000 2.214 282 Q HA 0.379 4.719 4.340 0.000 0.000 0.251 282 Q C -2.273 173.768 176.000 0.067 0.000 0.936 282 Q CA -2.202 53.621 55.803 0.033 0.000 0.894 282 Q CB 1.078 29.829 28.738 0.021 0.000 1.252 282 Q HN 0.432 nan 8.270 nan 0.000 0.448 283 P HA 0.104 nan 4.420 nan 0.000 0.272 283 P C -0.220 176.992 177.300 -0.146 0.000 1.230 283 P CA -0.202 62.849 63.100 -0.080 0.000 0.788 283 P CB 0.768 32.427 31.700 -0.068 0.000 0.949 284 L N 1.546 122.577 121.223 -0.321 0.000 2.461 284 L HA 0.149 4.489 4.340 0.000 0.000 0.272 284 L C 1.192 177.977 176.870 -0.143 0.000 1.197 284 L CA 0.484 55.176 54.840 -0.246 0.000 0.836 284 L CB -0.074 41.779 42.059 -0.342 0.000 1.105 284 L HN 0.498 nan 8.230 nan 0.000 0.477 285 Q N 1.005 120.759 119.800 -0.077 0.000 2.590 285 Q HA 0.330 4.670 4.340 0.000 0.000 0.295 285 Q C -0.984 175.007 176.000 -0.015 0.000 0.973 285 Q CA -0.924 54.853 55.803 -0.043 0.000 0.768 285 Q CB 1.474 30.194 28.738 -0.031 0.000 1.479 285 Q HN 0.442 nan 8.270 nan 0.000 0.419 286 S N -0.731 114.967 115.700 -0.002 0.000 2.573 286 S HA 0.298 4.768 4.470 0.000 0.000 0.297 286 S C 1.153 175.755 174.600 0.003 0.000 1.280 286 S CA 1.824 60.028 58.200 0.007 0.000 1.061 286 S CB -0.578 62.627 63.200 0.007 0.000 0.812 286 S HN 1.267 nan 8.310 nan 0.000 0.500 287 G N 4.049 112.852 108.800 0.005 0.000 2.234 287 G HA2 -0.184 3.776 3.960 0.000 0.000 0.235 287 G HA3 -0.184 3.776 3.960 0.000 0.000 0.235 287 G C -0.245 174.656 174.900 0.002 0.000 0.997 287 G CA 0.128 45.229 45.100 0.002 0.000 0.623 287 G HN 0.715 nan 8.290 nan 0.000 0.514 288 D N 0.987 121.388 120.400 0.002 0.000 2.372 288 D HA 0.515 5.155 4.640 0.000 0.000 0.243 288 D C 0.918 177.219 176.300 0.002 0.000 1.121 288 D CA 0.165 54.166 54.000 0.002 0.000 0.898 288 D CB 0.599 41.398 40.800 -0.002 0.000 1.202 288 D HN 0.428 nan 8.370 nan 0.000 0.428 289 R N 0.489 120.988 120.500 -0.002 0.000 2.460 289 R HA 0.606 4.946 4.340 0.000 0.000 0.303 289 R C -0.403 175.887 176.300 -0.016 0.000 0.968 289 R CA -0.947 55.148 56.100 -0.009 0.000 0.889 289 R CB 1.678 31.971 30.300 -0.012 0.000 1.123 289 R HN 0.273 nan 8.270 nan 0.000 0.455 290 V N -0.179 119.720 119.914 -0.026 0.000 3.040 290 V HA 0.635 4.755 4.120 0.000 0.000 0.312 290 V C -0.364 175.673 176.094 -0.096 0.000 1.115 290 V CA -1.095 61.181 62.300 -0.040 0.000 0.998 290 V CB 2.056 33.878 31.823 -0.002 0.000 1.042 290 V HN 0.631 nan 8.190 nan 0.000 0.433 291 I N 2.534 123.010 120.570 -0.158 0.000 2.359 291 I HA 0.736 4.906 4.170 0.000 0.000 0.294 291 I C 0.505 176.524 176.117 -0.163 0.000 0.987 291 I CA -0.512 60.616 61.300 -0.286 0.000 1.225 291 I CB 1.712 39.378 38.000 -0.556 0.000 1.366 291 I HN 0.979 nan 8.210 nan 0.000 0.466 292 A N 7.107 129.871 122.820 -0.093 0.000 2.304 292 A HA 0.704 5.024 4.320 0.000 0.000 0.323 292 A C -1.025 176.561 177.584 0.004 0.000 1.195 292 A CA -0.449 51.605 52.037 0.028 0.000 0.826 292 A CB 1.086 20.200 19.000 0.190 0.000 1.184 292 A HN 0.585 nan 8.150 nan 0.000 0.496 293 L N 3.909 125.151 121.223 0.032 0.000 2.316 293 L HA 0.621 4.961 4.340 0.000 0.000 0.280 293 L C -1.106 175.839 176.870 0.124 0.000 1.006 293 L CA -0.238 54.633 54.840 0.051 0.000 0.836 293 L CB 1.564 43.641 42.059 0.030 0.000 1.221 293 L HN 0.345 nan 8.230 nan 0.000 0.418 294 V N 5.186 125.182 119.914 0.136 0.000 2.333 294 V HA 0.470 4.590 4.120 0.000 0.000 0.274 294 V C -0.251 175.937 176.094 0.156 0.000 1.028 294 V CA -0.470 61.921 62.300 0.151 0.000 0.851 294 V CB 1.086 32.974 31.823 0.108 0.000 1.000 294 V HN 0.862 nan 8.190 nan 0.000 0.456 295 N N 3.909 122.729 118.700 0.200 0.000 2.354 295 N HA 0.287 5.027 4.740 0.000 0.000 0.287 295 N C -0.603 175.017 175.510 0.185 0.000 1.016 295 N CA -0.516 52.657 53.050 0.205 0.000 0.871 295 N CB 1.407 40.016 38.487 0.205 0.000 1.299 295 N HN 0.570 nan 8.380 nan 0.000 0.482 296 N N 3.550 122.316 118.700 0.110 0.000 2.442 296 N HA 0.106 4.846 4.740 0.000 0.000 0.265 296 N C 0.205 175.773 175.510 0.097 0.000 1.138 296 N CA -0.219 52.892 53.050 0.101 0.000 0.956 296 N CB 0.550 39.047 38.487 0.017 0.000 1.067 296 N HN 0.545 nan 8.380 nan 0.000 0.474 297 L N 2.747 124.040 121.223 0.115 0.000 2.478 297 L HA 0.291 4.631 4.340 0.000 0.000 0.223 297 L C 1.698 178.615 176.870 0.078 0.000 1.140 297 L CA 1.052 55.942 54.840 0.084 0.000 0.842 297 L CB -0.553 41.540 42.059 0.056 0.000 0.953 297 L HN 0.914 nan 8.230 nan 0.000 0.452 298 G N -2.364 106.476 108.800 0.067 0.000 4.204 298 G HA2 0.110 4.070 3.960 0.000 0.000 0.198 298 G HA3 0.110 4.070 3.960 0.000 0.000 0.198 298 G C 0.619 175.538 174.900 0.032 0.000 0.964 298 G CA 0.222 45.352 45.100 0.049 0.000 0.914 298 G HN 0.182 nan 8.290 nan 0.000 0.317 299 A N 0.927 123.770 122.820 0.039 0.000 2.631 299 A HA 0.652 4.972 4.320 0.000 0.000 0.294 299 A C 0.372 177.974 177.584 0.031 0.000 1.156 299 A CA 0.537 52.590 52.037 0.026 0.000 0.963 299 A CB 0.169 19.182 19.000 0.022 0.000 1.202 299 A HN 0.261 nan 8.150 nan 0.000 0.523 300 T N 3.457 118.038 114.554 0.046 0.000 2.771 300 T HA 0.452 4.802 4.350 0.000 0.000 0.291 300 T C -2.704 172.001 174.700 0.010 0.000 0.954 300 T CA -0.907 61.223 62.100 0.049 0.000 1.045 300 T CB 1.062 69.994 68.868 0.107 0.000 0.917 300 T HN 0.141 nan 8.240 nan 0.000 0.484 301 P HA 0.064 nan 4.420 nan 0.000 0.266 301 P C 0.931 178.214 177.300 -0.027 0.000 1.195 301 P CA -0.478 62.620 63.100 -0.004 0.000 0.768 301 P CB 0.502 32.208 31.700 0.010 0.000 0.838 302 L N 3.783 124.986 121.223 -0.034 0.000 2.079 302 L HA -0.246 4.094 4.340 0.000 0.000 0.210 302 L C 2.123 178.974 176.870 -0.032 0.000 1.081 302 L CA 2.527 57.318 54.840 -0.083 0.000 0.752 302 L CB -1.450 40.584 42.059 -0.042 0.000 0.896 302 L HN 0.438 nan 8.230 nan 0.000 0.433 303 S N -1.237 114.502 115.700 0.066 0.000 2.374 303 S HA -0.266 4.204 4.470 0.000 0.000 0.227 303 S C 1.816 176.468 174.600 0.086 0.000 1.037 303 S CA 1.530 59.810 58.200 0.133 0.000 1.024 303 S CB -0.821 62.434 63.200 0.090 0.000 0.861 303 S HN 0.670 nan 8.310 nan 0.000 0.456 304 E N 1.307 121.515 120.200 0.013 0.000 2.106 304 E HA 0.020 4.370 4.350 0.000 0.000 0.192 304 E C 2.093 178.625 176.600 -0.114 0.000 0.984 304 E CA 1.086 57.471 56.400 -0.026 0.000 0.806 304 E CB -0.384 29.299 29.700 -0.028 0.000 0.750 304 E HN 0.522 nan 8.360 nan 0.000 0.458 305 L N -0.122 120.998 121.223 -0.171 0.000 2.083 305 L HA -0.200 4.140 4.340 0.000 0.000 0.209 305 L C 2.170 178.947 176.870 -0.155 0.000 1.083 305 L CA 1.248 55.934 54.840 -0.256 0.000 0.752 305 L CB -0.517 41.367 42.059 -0.291 0.000 0.899 305 L HN 0.214 nan 8.230 nan 0.000 0.433 306 Y N 0.044 120.337 120.300 -0.012 0.000 2.242 306 Y HA -0.147 4.403 4.550 0.000 0.000 0.291 306 Y C 2.628 178.558 175.900 0.050 0.000 1.137 306 Y CA 0.746 58.871 58.100 0.042 0.000 1.181 306 Y CB -0.466 38.011 38.460 0.028 0.000 0.989 306 Y HN 0.164 nan 8.280 nan 0.000 0.527 307 G N -0.551 108.337 108.800 0.147 0.000 2.418 307 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 307 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 307 G C 1.719 176.635 174.900 0.028 0.000 1.158 307 G CA 1.182 46.326 45.100 0.075 0.000 0.771 307 G HN 0.242 nan 8.290 nan 0.000 0.545 308 V N -0.119 119.768 119.914 -0.045 0.000 2.287 308 V HA -0.232 3.888 4.120 0.000 0.000 0.248 308 V C 2.307 178.414 176.094 0.022 0.000 1.053 308 V CA 1.877 64.121 62.300 -0.094 0.000 1.027 308 V CB -0.698 30.918 31.823 -0.346 0.000 0.646 308 V HN 0.467 nan 8.190 nan 0.000 0.447 309 Y N 1.524 121.804 120.300 -0.034 0.000 2.224 309 Y HA -0.264 4.286 4.550 -0.000 0.000 0.289 309 Y C 2.436 178.343 175.900 0.012 0.000 1.146 309 Y CA 2.030 60.138 58.100 0.013 0.000 1.182 309 Y CB -0.470 38.035 38.460 0.076 0.000 0.983 309 Y HN 0.411 nan 8.280 nan 0.000 0.524 310 N N -0.063 118.656 118.700 0.031 0.000 2.084 310 N HA -0.205 4.535 4.740 0.000 0.000 0.190 310 N C 1.986 177.408 175.510 -0.146 0.000 1.030 310 N CA 1.393 54.405 53.050 -0.063 0.000 0.849 310 N CB -0.244 38.249 38.487 0.011 0.000 1.012 310 N HN 0.140 nan 8.380 nan 0.000 0.423 311 R N 0.228 120.665 120.500 -0.105 0.000 2.075 311 R HA 0.018 4.358 4.340 0.000 0.000 0.232 311 R C 2.012 178.186 176.300 -0.210 0.000 1.126 311 R CA 0.887 56.912 56.100 -0.125 0.000 0.963 311 R CB -1.079 29.181 30.300 -0.066 0.000 0.858 311 R HN 0.371 nan 8.270 nan 0.000 0.435 312 L N 0.705 121.800 121.223 -0.213 0.000 2.043 312 L HA -0.191 4.149 4.340 0.000 0.000 0.212 312 L C 2.083 178.716 176.870 -0.396 0.000 1.075 312 L CA 2.725 57.396 54.840 -0.280 0.000 0.752 312 L CB -1.207 40.758 42.059 -0.156 0.000 0.891 312 L HN 0.552 nan 8.230 nan 0.000 0.432 313 T N -5.072 109.198 114.554 -0.473 0.000 2.746 313 T HA -0.193 4.157 4.350 0.000 0.000 0.267 313 T C 1.789 176.316 174.700 -0.288 0.000 1.039 313 T CA 1.859 63.714 62.100 -0.409 0.000 1.142 313 T CB -1.231 67.382 68.868 -0.426 0.000 0.866 313 T HN 0.396 nan 8.240 nan 0.000 0.444 314 T N 1.718 116.115 114.554 -0.263 0.000 2.708 314 T HA -0.034 4.316 4.350 0.000 0.000 0.266 314 T C 2.235 176.774 174.700 -0.269 0.000 1.037 314 T CA 0.952 62.925 62.100 -0.211 0.000 1.146 314 T CB -0.185 68.582 68.868 -0.169 0.000 0.865 314 T HN 0.267 nan 8.240 nan 0.000 0.435 315 R N 0.648 120.896 120.500 -0.420 0.000 2.092 315 R HA 0.072 4.412 4.340 0.000 0.000 0.231 315 R C 2.719 178.622 176.300 -0.661 0.000 1.119 315 R CA 0.654 56.361 56.100 -0.654 0.000 0.970 315 R CB -1.499 28.121 30.300 -1.132 0.000 0.864 315 R HN 0.411 nan 8.270 nan 0.000 0.440 316 C N 0.667 119.642 119.300 -0.541 0.000 2.432 316 C HA -0.079 4.381 4.460 0.000 0.000 0.277 316 C C 2.785 177.720 174.990 -0.091 0.000 1.249 316 C CA 0.565 59.476 59.018 -0.177 0.000 1.725 316 C CB -0.751 26.929 27.740 -0.100 0.000 2.028 316 C HN 0.532 nan 8.230 nan 0.000 0.477 317 Q N 0.188 119.911 119.800 -0.129 0.000 2.096 317 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 317 Q C 2.267 178.231 176.000 -0.059 0.000 0.982 317 Q CA 1.709 57.464 55.803 -0.080 0.000 0.850 317 Q CB -0.127 28.558 28.738 -0.088 0.000 0.901 317 Q HN 0.717 nan 8.270 nan 0.000 0.422 318 Q N -0.712 119.040 119.800 -0.081 0.000 2.124 318 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 318 Q C 1.786 177.786 176.000 0.001 0.000 0.977 318 Q CA 1.259 57.036 55.803 -0.044 0.000 0.850 318 Q CB -0.069 28.633 28.738 -0.059 0.000 0.901 318 Q HN 0.368 nan 8.270 nan 0.000 0.429 319 A N 0.058 122.900 122.820 0.037 0.000 2.206 319 A HA 0.251 4.571 4.320 0.000 0.000 0.211 319 A C 1.493 179.115 177.584 0.064 0.000 1.158 319 A CA 0.814 52.912 52.037 0.103 0.000 0.761 319 A CB -0.354 18.814 19.000 0.279 0.000 0.801 319 A HN 0.477 nan 8.150 nan 0.000 0.473 320 G N -1.347 107.473 108.800 0.033 0.000 2.132 320 G HA2 -0.188 3.772 3.960 0.000 0.000 0.234 320 G HA3 -0.188 3.772 3.960 0.000 0.000 0.234 320 G C -0.046 174.868 174.900 0.023 0.000 0.989 320 G CA 0.228 45.340 45.100 0.019 0.000 0.676 320 G HN 0.442 nan 8.290 nan 0.000 0.522 321 L N 1.097 122.343 121.223 0.039 0.000 2.289 321 L HA 0.532 4.872 4.340 0.000 0.000 0.285 321 L C 0.294 177.171 176.870 0.012 0.000 1.049 321 L CA -0.521 54.341 54.840 0.038 0.000 0.804 321 L CB 1.662 43.774 42.059 0.087 0.000 1.195 321 L HN 0.068 nan 8.230 nan 0.000 0.428 322 T N 4.306 118.862 114.554 0.003 0.000 2.753 322 T HA 0.451 4.801 4.350 0.000 0.000 0.297 322 T C 0.226 174.921 174.700 -0.008 0.000 0.981 322 T CA -0.283 61.813 62.100 -0.007 0.000 0.956 322 T CB 0.432 69.295 68.868 -0.008 0.000 0.936 322 T HN 0.276 nan 8.240 nan 0.000 0.463 323 I N 3.822 124.386 120.570 -0.009 0.000 2.379 323 I HA 0.111 4.281 4.170 0.000 0.000 0.290 323 I C 1.469 177.582 176.117 -0.006 0.000 1.063 323 I CA -0.174 61.127 61.300 0.001 0.000 1.351 323 I CB 0.855 38.876 38.000 0.035 0.000 1.410 323 I HN 0.649 nan 8.210 nan 0.000 0.505 324 E N 5.869 126.044 120.200 -0.041 0.000 2.216 324 E HA 0.141 4.491 4.350 0.000 0.000 0.192 324 E C 0.307 176.862 176.600 -0.075 0.000 0.973 324 E CA 0.570 56.941 56.400 -0.049 0.000 0.851 324 E CB 0.491 30.155 29.700 -0.060 0.000 0.804 324 E HN 0.502 nan 8.360 nan 0.000 0.477 325 R N 0.715 121.128 120.500 -0.146 0.000 2.739 325 R HA 0.382 4.722 4.340 0.000 0.000 0.271 325 R C -0.691 175.484 176.300 -0.209 0.000 1.010 325 R CA -0.707 55.269 56.100 -0.207 0.000 0.897 325 R CB 1.368 31.373 30.300 -0.491 0.000 1.236 325 R HN 0.151 nan 8.270 nan 0.000 0.466 326 N N -0.484 118.116 118.700 -0.167 0.000 2.525 326 N HA 0.619 5.359 4.740 0.000 0.000 0.270 326 N C -1.636 173.809 175.510 -0.108 0.000 1.321 326 N CA -0.880 52.076 53.050 -0.157 0.000 0.797 326 N CB 1.475 39.812 38.487 -0.249 0.000 1.529 326 N HN 0.296 nan 8.380 nan 0.000 0.491 327 L N 0.607 121.785 121.223 -0.074 0.000 2.410 327 L HA 0.661 5.001 4.340 0.000 0.000 0.270 327 L C -1.684 175.210 176.870 0.040 0.000 0.983 327 L CA -0.668 54.177 54.840 0.009 0.000 0.822 327 L CB 1.526 43.567 42.059 -0.030 0.000 1.285 327 L HN 0.785 nan 8.230 nan 0.000 0.409 328 I N 4.516 125.151 120.570 0.108 0.000 2.468 328 I HA 0.821 4.991 4.170 0.000 0.000 0.284 328 I C 0.249 176.443 176.117 0.128 0.000 1.038 328 I CA -0.106 61.206 61.300 0.020 0.000 1.083 328 I CB 1.636 39.463 38.000 -0.288 0.000 1.223 328 I HN 0.708 nan 8.210 nan 0.000 0.443 329 G N 4.016 112.895 108.800 0.132 0.000 2.323 329 G HA2 0.513 4.473 3.960 0.000 0.000 0.291 329 G HA3 0.513 4.473 3.960 0.000 0.000 0.291 329 G C -1.838 172.876 174.900 -0.311 0.000 1.278 329 G CA -0.240 44.765 45.100 -0.158 0.000 0.860 329 G HN 0.642 nan 8.290 nan 0.000 0.504 330 A N -0.230 122.281 122.820 -0.515 0.000 2.506 330 A HA 0.701 5.021 4.320 0.000 0.000 0.320 330 A C -0.111 177.197 177.584 -0.460 0.000 1.424 330 A CA -0.271 51.570 52.037 -0.327 0.000 1.044 330 A CB -0.426 18.459 19.000 -0.191 0.000 1.140 330 A HN 0.742 nan 8.150 nan 0.000 0.538 331 Y N 0.655 121.031 120.300 0.127 0.000 2.483 331 Y HA 0.234 4.784 4.550 -0.000 0.000 0.258 331 Y C 0.879 176.906 175.900 0.211 0.000 1.083 331 Y CA -0.142 58.087 58.100 0.215 0.000 1.283 331 Y CB 1.163 39.763 38.460 0.234 0.000 1.178 331 Y HN 0.630 nan 8.280 nan 0.000 0.515 332 C N 2.240 121.682 119.300 0.238 0.000 3.027 332 C HA 0.535 4.995 4.460 0.000 0.000 0.350 332 C C 0.137 175.196 174.990 0.115 0.000 1.042 332 C CA -0.384 58.724 59.018 0.150 0.000 1.350 332 C CB -1.092 26.702 27.740 0.091 0.000 1.809 332 C HN 0.444 nan 8.230 nan 0.000 0.513 333 T N 1.270 115.918 114.554 0.155 0.000 2.893 333 T HA 0.721 5.071 4.350 0.000 0.000 0.279 333 T C -0.002 174.873 174.700 0.291 0.000 0.991 333 T CA -0.511 61.685 62.100 0.160 0.000 0.950 333 T CB 1.715 70.650 68.868 0.112 0.000 1.223 333 T HN 0.805 nan 8.240 nan 0.000 0.585 334 S N 0.703 116.548 115.700 0.241 0.000 2.279 334 S HA 0.497 4.967 4.470 0.000 0.000 0.176 334 S C 0.441 175.207 174.600 0.277 0.000 1.554 334 S CA -0.718 57.687 58.200 0.342 0.000 1.242 334 S CB -1.496 61.815 63.200 0.184 0.000 1.163 334 S HN 0.848 nan 8.310 nan 0.000 0.449 335 L N 1.619 122.962 121.223 0.200 0.000 5.518 335 L HA -0.312 4.028 4.340 0.000 0.000 0.053 335 L C 0.967 177.874 176.870 0.061 0.000 2.611 335 L CA 1.896 56.773 54.840 0.062 0.000 1.669 335 L CB -0.621 41.449 42.059 0.018 0.000 2.768 335 L HN 0.702 nan 8.230 nan 0.000 0.930 336 D N -0.058 120.373 120.400 0.051 0.000 2.525 336 D HA 0.170 4.810 4.640 0.000 0.000 0.229 336 D C 0.471 176.801 176.300 0.051 0.000 1.202 336 D CA -0.151 53.872 54.000 0.039 0.000 0.828 336 D CB 0.024 40.835 40.800 0.019 0.000 1.008 336 D HN 0.456 nan 8.370 nan 0.000 0.493 337 M N 0.817 120.461 119.600 0.074 0.000 2.250 337 M HA 0.054 4.534 4.480 0.000 0.000 0.337 337 M C -0.696 175.632 176.300 0.048 0.000 1.161 337 M CA 0.616 55.955 55.300 0.064 0.000 1.088 337 M CB 0.597 33.241 32.600 0.074 0.000 1.639 337 M HN -0.178 nan 8.290 nan 0.000 0.447 338 T N 4.695 119.269 114.554 0.033 0.000 2.738 338 T HA 0.674 5.024 4.350 0.000 0.000 0.298 338 T C 0.075 174.794 174.700 0.032 0.000 0.962 338 T CA 0.050 62.169 62.100 0.031 0.000 0.972 338 T CB 0.610 69.483 68.868 0.007 0.000 0.928 338 T HN 0.938 nan 8.240 nan 0.000 0.474 339 G N 2.544 111.388 108.800 0.073 0.000 2.317 339 G HA2 0.543 4.503 3.960 0.000 0.000 0.293 339 G HA3 0.543 4.503 3.960 0.000 0.000 0.293 339 G C -2.020 172.986 174.900 0.176 0.000 1.287 339 G CA -0.843 44.290 45.100 0.054 0.000 0.850 339 G HN 0.705 nan 8.290 nan 0.000 0.515 340 F N -1.118 118.849 119.950 0.029 0.000 2.741 340 F HA 0.878 5.405 4.527 0.000 0.000 0.311 340 F C -0.314 175.501 175.800 0.025 0.000 1.149 340 F CA -0.667 57.352 58.000 0.032 0.000 0.930 340 F CB 1.409 40.437 39.000 0.046 0.000 1.312 340 F HN 1.163 nan 8.300 nan 0.000 0.450 341 S N 0.900 116.738 115.700 0.231 0.000 2.632 341 S HA 0.885 5.356 4.470 0.000 0.000 0.289 341 S C -1.322 173.428 174.600 0.251 0.000 1.115 341 S CA -0.800 57.465 58.200 0.108 0.000 0.889 341 S CB 2.049 65.264 63.200 0.025 0.000 1.116 341 S HN 0.786 nan 8.310 nan 0.000 0.486 342 I N 1.232 121.904 120.570 0.170 0.000 2.465 342 I HA 0.468 4.638 4.170 0.000 0.000 0.291 342 I C -0.655 175.529 176.117 0.111 0.000 1.014 342 I CA -0.379 61.032 61.300 0.186 0.000 1.093 342 I CB 2.450 40.590 38.000 0.232 0.000 1.267 342 I HN 0.653 nan 8.210 nan 0.000 0.431 343 T N 6.929 121.545 114.554 0.103 0.000 2.861 343 T HA 0.644 4.994 4.350 0.000 0.000 0.287 343 T C -0.578 174.163 174.700 0.068 0.000 1.003 343 T CA -0.506 61.634 62.100 0.067 0.000 0.977 343 T CB 1.466 70.358 68.868 0.040 0.000 0.996 343 T HN 0.268 nan 8.240 nan 0.000 0.448 344 L N 3.643 124.912 121.223 0.076 0.000 2.381 344 L HA 0.643 4.983 4.340 0.000 0.000 0.274 344 L C -1.253 175.667 176.870 0.084 0.000 0.988 344 L CA -1.109 53.773 54.840 0.070 0.000 0.824 344 L CB 1.908 44.013 42.059 0.076 0.000 1.263 344 L HN 0.369 nan 8.230 nan 0.000 0.410 345 L N 4.260 125.494 121.223 0.019 0.000 2.319 345 L HA 0.436 4.776 4.340 0.000 0.000 0.281 345 L C -0.127 176.743 176.870 -0.000 0.000 1.005 345 L CA -0.301 54.542 54.840 0.006 0.000 0.828 345 L CB 1.459 43.484 42.059 -0.057 0.000 1.227 345 L HN 0.477 nan 8.230 nan 0.000 0.415 346 K N 4.626 125.050 120.400 0.039 0.000 2.412 346 K HA 0.541 4.861 4.320 0.000 0.000 0.281 346 K C -0.753 175.845 176.600 -0.003 0.000 1.027 346 K CA -0.211 56.089 56.287 0.022 0.000 0.989 346 K CB 0.589 33.117 32.500 0.047 0.000 0.935 346 K HN 0.622 nan 8.250 nan 0.000 0.475 347 V N 0.058 119.964 119.914 -0.014 0.000 3.167 347 V HA 0.608 4.728 4.120 0.000 0.000 0.310 347 V C -1.171 174.921 176.094 -0.004 0.000 1.207 347 V CA -0.916 61.376 62.300 -0.013 0.000 1.059 347 V CB 1.880 33.682 31.823 -0.035 0.000 1.079 347 V HN 0.994 nan 8.190 nan 0.000 0.446 348 D N -1.334 119.069 120.400 0.006 0.000 2.758 348 D HA 0.430 5.070 4.640 0.000 0.000 0.279 348 D C 0.254 176.565 176.300 0.018 0.000 1.111 348 D CA -0.367 53.639 54.000 0.010 0.000 1.109 348 D CB 0.664 41.471 40.800 0.011 0.000 1.428 348 D HN 0.352 nan 8.370 nan 0.000 0.586 349 D N -0.576 119.836 120.400 0.020 0.000 2.117 349 D HA -0.115 4.525 4.640 0.000 0.000 0.197 349 D C 1.495 177.819 176.300 0.039 0.000 0.987 349 D CA 1.351 55.367 54.000 0.028 0.000 0.829 349 D CB -0.017 40.797 40.800 0.023 0.000 0.961 349 D HN 0.416 nan 8.370 nan 0.000 0.460 350 E N -0.055 120.166 120.200 0.035 0.000 2.077 350 E HA -0.107 4.243 4.350 0.000 0.000 0.193 350 E C 2.164 178.798 176.600 0.057 0.000 0.989 350 E CA 1.161 57.585 56.400 0.040 0.000 0.800 350 E CB -0.674 29.044 29.700 0.031 0.000 0.746 350 E HN 0.177 nan 8.360 nan 0.000 0.452 351 T N 0.776 115.364 114.554 0.056 0.000 2.821 351 T HA -0.029 4.321 4.350 0.000 0.000 0.267 351 T C 1.837 176.611 174.700 0.123 0.000 1.046 351 T CA 0.676 62.822 62.100 0.077 0.000 1.139 351 T CB -0.204 68.694 68.868 0.050 0.000 0.871 351 T HN 0.053 nan 8.240 nan 0.000 0.454 352 L N 0.676 121.957 121.223 0.098 0.000 2.083 352 L HA -0.077 4.263 4.340 0.000 0.000 0.209 352 L C 2.968 179.948 176.870 0.182 0.000 1.083 352 L CA 1.080 56.001 54.840 0.134 0.000 0.752 352 L CB -0.573 41.528 42.059 0.069 0.000 0.899 352 L HN 0.244 nan 8.230 nan 0.000 0.433 353 A N 0.026 122.921 122.820 0.125 0.000 1.933 353 A HA -0.149 4.171 4.320 0.000 0.000 0.218 353 A C 2.214 179.876 177.584 0.130 0.000 1.175 353 A CA 1.288 53.392 52.037 0.112 0.000 0.628 353 A CB -0.581 18.464 19.000 0.074 0.000 0.814 353 A HN 0.365 nan 8.150 nan 0.000 0.444 354 L N -1.815 119.491 121.223 0.137 0.000 2.093 354 L HA -0.176 4.164 4.340 0.000 0.000 0.208 354 L C 2.584 179.567 176.870 0.189 0.000 1.085 354 L CA 1.108 56.024 54.840 0.126 0.000 0.755 354 L CB -0.479 41.645 42.059 0.108 0.000 0.904 354 L HN 0.770 nan 8.230 nan 0.000 0.435 355 W N 1.774 123.125 121.300 0.086 0.000 2.355 355 W HA -0.223 4.437 4.660 -0.000 0.000 0.309 355 W C 1.586 178.268 176.519 0.272 0.000 1.206 355 W CA 1.594 59.030 57.345 0.152 0.000 1.284 355 W CB -0.010 29.499 29.460 0.082 0.000 1.145 355 W HN 0.238 nan 8.180 nan 0.000 0.502 356 D N 0.754 121.311 120.400 0.261 0.000 2.348 356 D HA 0.045 4.685 4.640 0.000 0.000 0.216 356 D C 0.978 177.396 176.300 0.196 0.000 0.970 356 D CA 0.737 54.840 54.000 0.171 0.000 0.889 356 D CB -0.412 40.469 40.800 0.135 0.000 0.912 356 D HN -0.036 nan 8.370 nan 0.000 0.524 357 A N 1.516 124.409 122.820 0.122 0.000 2.448 357 A HA 0.289 4.609 4.320 0.000 0.000 0.239 357 A C -2.184 175.375 177.584 -0.043 0.000 1.080 357 A CA -0.860 51.204 52.037 0.045 0.000 0.779 357 A CB -0.231 18.773 19.000 0.006 0.000 1.026 357 A HN -0.076 nan 8.150 nan 0.000 0.499 358 P HA 0.221 nan 4.420 nan 0.000 0.266 358 P C -0.769 176.227 177.300 -0.506 0.000 1.195 358 P CA 0.331 63.274 63.100 -0.263 0.000 0.768 358 P CB 0.653 32.295 31.700 -0.097 0.000 0.838 359 V N 4.798 124.164 119.914 -0.914 0.000 2.733 359 V HA 0.403 4.523 4.120 0.000 0.000 0.306 359 V C -1.489 174.011 176.094 -0.990 0.000 1.084 359 V CA -0.434 61.347 62.300 -0.866 0.000 0.905 359 V CB 1.658 32.866 31.823 -1.025 0.000 1.010 359 V HN 0.539 nan 8.190 nan 0.000 0.424 360 H N 4.867 123.784 119.070 -0.255 0.000 2.917 360 H HA 0.542 5.098 4.556 0.000 0.000 0.279 360 H C -0.238 175.009 175.328 -0.134 0.000 1.211 360 H CA 0.146 56.093 56.048 -0.168 0.000 1.534 360 H CB 1.604 31.302 29.762 -0.105 0.000 1.581 360 H HN 0.868 nan 8.280 nan 0.000 0.510 361 T N -0.930 113.584 114.554 -0.067 0.000 2.865 361 T HA 0.307 4.657 4.350 0.000 0.000 0.294 361 T C -2.115 172.521 174.700 -0.105 0.000 1.119 361 T CA -2.135 59.920 62.100 -0.076 0.000 1.007 361 T CB 2.735 71.572 68.868 -0.051 0.000 1.225 361 T HN -0.052 nan 8.240 nan 0.000 0.515 362 P HA -0.050 nan 4.420 nan 0.000 0.216 362 P C 1.427 178.664 177.300 -0.106 0.000 1.157 362 P CA 1.864 64.784 63.100 -0.301 0.000 0.880 362 P CB -0.133 31.208 31.700 -0.599 0.000 0.791 363 A N -2.114 120.653 122.820 -0.089 0.000 2.044 363 A HA 0.154 4.474 4.320 0.000 0.000 0.213 363 A C 0.898 178.600 177.584 0.197 0.000 1.169 363 A CA 0.621 52.689 52.037 0.051 0.000 0.724 363 A CB -0.330 18.647 19.000 -0.038 0.000 0.840 363 A HN 0.096 nan 8.150 nan 0.000 0.463 364 L N 0.123 121.395 121.223 0.083 0.000 2.376 364 L HA 0.457 4.797 4.340 0.000 0.000 0.275 364 L C -1.013 175.704 176.870 -0.256 0.000 0.987 364 L CA -0.519 54.286 54.840 -0.057 0.000 0.828 364 L CB 1.908 43.797 42.059 -0.283 0.000 1.249 364 L HN 0.321 nan 8.230 nan 0.000 0.409 365 N N 3.366 121.984 118.700 -0.137 0.000 2.500 365 N HA 0.627 5.367 4.740 0.000 0.000 0.291 365 N C -1.782 173.764 175.510 0.061 0.000 1.092 365 N CA -0.513 52.456 53.050 -0.135 0.000 0.890 365 N CB 1.414 39.943 38.487 0.069 0.000 1.466 365 N HN 0.495 nan 8.380 nan 0.000 0.507 366 W N 1.887 123.064 121.300 -0.205 0.000 3.248 366 W HA 0.600 5.260 4.660 0.000 0.000 0.311 366 W C -0.322 176.076 176.519 -0.202 0.000 1.258 366 W CA -1.172 56.085 57.345 -0.146 0.000 1.191 366 W CB 0.668 30.046 29.460 -0.137 0.000 1.389 366 W HN 0.357 nan 8.180 nan 0.000 0.561 367 G N 0.608 109.532 108.800 0.207 0.000 3.192 367 G HA2 0.354 4.314 3.960 0.000 0.000 0.239 367 G HA3 0.354 4.314 3.960 0.000 0.000 0.239 367 G C -0.216 174.773 174.900 0.149 0.000 1.084 367 G CA -0.458 44.731 45.100 0.149 0.000 0.784 367 G HN 0.306 nan 8.290 nan 0.000 0.540 368 K N 0.000 120.520 120.400 0.200 0.000 2.780 368 K HA 0.000 4.320 4.320 0.000 0.000 0.191 368 K CA 0.000 56.366 56.287 0.131 0.000 0.838 368 K CB 0.000 32.546 32.500 0.076 0.000 1.064 368 K HN 0.000 nan 8.250 nan 0.000 0.543