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 1uod_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 -0.025 0.000 2.045 20 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 20 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 21 V N 2.427 122.323 119.914 -0.030 0.000 2.358 21 V HA -0.079 4.041 4.120 0.000 0.000 0.246 21 V C 2.217 178.292 176.094 -0.033 0.000 1.047 21 V CA 1.437 63.717 62.300 -0.033 0.000 1.035 21 V CB -0.892 30.907 31.823 -0.041 0.000 0.658 21 V HN 0.555 nan 8.190 nan 0.000 0.452 22 L N 1.419 122.622 121.223 -0.034 0.000 2.046 22 L HA -0.094 4.246 4.340 0.000 0.000 0.208 22 L C 2.140 178.998 176.870 -0.020 0.000 1.077 22 L CA 2.287 57.110 54.840 -0.029 0.000 0.747 22 L CB -1.114 40.928 42.059 -0.027 0.000 0.896 22 L HN 0.304 nan 8.230 nan 0.000 0.432 23 D N -0.288 120.100 120.400 -0.019 0.000 2.123 23 D HA -0.196 4.444 4.640 0.000 0.000 0.196 23 D C 2.111 178.400 176.300 -0.019 0.000 0.992 23 D CA 1.488 55.478 54.000 -0.017 0.000 0.833 23 D CB -0.010 40.779 40.800 -0.018 0.000 0.954 23 D HN 0.522 nan 8.370 nan 0.000 0.455 24 E N 0.312 120.499 120.200 -0.021 0.000 2.072 24 E HA -0.171 4.179 4.350 0.000 0.000 0.191 24 E C 2.185 178.772 176.600 -0.020 0.000 0.985 24 E CA 0.726 57.113 56.400 -0.022 0.000 0.801 24 E CB -0.117 29.569 29.700 -0.024 0.000 0.750 24 E HN 0.432 nan 8.360 nan 0.000 0.452 25 Q N 0.457 120.245 119.800 -0.021 0.000 2.124 25 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 25 Q C 2.353 178.349 176.000 -0.007 0.000 0.977 25 Q CA 0.949 56.742 55.803 -0.017 0.000 0.850 25 Q CB -0.066 28.658 28.738 -0.022 0.000 0.901 25 Q HN 0.300 nan 8.270 nan 0.000 0.429 26 L N 0.075 121.295 121.223 -0.005 0.000 2.109 26 L HA -0.101 4.239 4.340 0.000 0.000 0.207 26 L C 2.507 179.375 176.870 -0.004 0.000 1.086 26 L CA 0.723 55.564 54.840 0.003 0.000 0.760 26 L CB -0.543 41.519 42.059 0.004 0.000 0.910 26 L HN 0.213 nan 8.230 nan 0.000 0.437 27 A N 0.370 123.182 122.820 -0.014 0.000 1.933 27 A HA -0.138 4.182 4.320 0.000 0.000 0.218 27 A C 2.372 179.945 177.584 -0.019 0.000 1.175 27 A CA 1.765 53.789 52.037 -0.022 0.000 0.628 27 A CB -1.162 17.823 19.000 -0.026 0.000 0.814 27 A HN 0.443 nan 8.150 nan 0.000 0.444 28 G N -0.079 108.711 108.800 -0.016 0.000 2.402 28 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 28 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 28 G C 1.515 176.410 174.900 -0.009 0.000 1.162 28 G CA 1.150 46.238 45.100 -0.020 0.000 0.777 28 G HN 0.595 nan 8.290 nan 0.000 0.539 29 L N 1.320 122.556 121.223 0.023 0.000 2.012 29 L HA 0.081 4.421 4.340 0.000 0.000 0.210 29 L C 2.998 179.929 176.870 0.102 0.000 1.073 29 L CA 2.484 57.377 54.840 0.089 0.000 0.748 29 L CB -0.623 41.486 42.059 0.082 0.000 0.891 29 L HN 0.212 nan 8.230 nan 0.000 0.431 30 A N -0.410 122.435 122.820 0.043 0.000 1.902 30 A HA -0.228 4.092 4.320 0.000 0.000 0.217 30 A C 2.319 179.901 177.584 -0.004 0.000 1.181 30 A CA 2.050 54.101 52.037 0.023 0.000 0.623 30 A CB -0.567 18.425 19.000 -0.015 0.000 0.818 30 A HN 0.553 nan 8.150 nan 0.000 0.443 31 K N -0.244 120.139 120.400 -0.029 0.000 2.097 31 K HA -0.019 4.301 4.320 0.000 0.000 0.206 31 K C 2.114 178.657 176.600 -0.094 0.000 1.049 31 K CA 1.105 57.361 56.287 -0.052 0.000 0.933 31 K CB -0.279 32.190 32.500 -0.051 0.000 0.717 31 K HN 0.441 nan 8.250 nan 0.000 0.442 32 A N 0.758 123.488 122.820 -0.149 0.000 2.066 32 A HA -0.075 4.245 4.320 0.000 0.000 0.218 32 A C 0.284 177.538 177.584 -0.549 0.000 1.157 32 A CA 0.863 52.683 52.037 -0.362 0.000 0.670 32 A CB -0.072 18.644 19.000 -0.473 0.000 0.804 32 A HN 0.231 nan 8.150 nan 0.000 0.453 33 H N -1.496 117.563 119.070 -0.018 0.000 2.854 33 H HA 0.233 4.789 4.556 -0.000 0.000 0.275 33 H C -2.303 173.015 175.328 -0.016 0.000 1.198 33 H CA -1.724 54.316 56.048 -0.014 0.000 1.489 33 H CB 1.075 30.830 29.762 -0.011 0.000 1.519 33 H HN 0.132 nan 8.280 nan 0.000 0.503 34 P HA -0.163 nan 4.420 nan 0.000 0.221 34 P C 1.608 178.933 177.300 0.041 0.000 1.145 34 P CA 1.209 64.327 63.100 0.031 0.000 0.795 34 P CB 0.309 32.016 31.700 0.012 0.000 0.775 35 S N -1.998 113.742 115.700 0.066 0.000 2.603 35 S HA 0.009 4.479 4.470 0.000 0.000 0.229 35 S C 0.637 175.263 174.600 0.044 0.000 0.972 35 S CA 0.330 58.557 58.200 0.046 0.000 0.935 35 S CB -0.939 62.286 63.200 0.042 0.000 0.769 35 S HN 0.035 nan 8.310 nan 0.000 0.536 36 L N 0.811 122.068 121.223 0.056 0.000 2.333 36 L HA 0.559 4.899 4.340 0.000 0.000 0.269 36 L C -0.520 176.362 176.870 0.020 0.000 1.010 36 L CA -0.678 54.192 54.840 0.049 0.000 0.818 36 L CB 2.161 44.255 42.059 0.057 0.000 1.306 36 L HN -0.061 nan 8.230 nan 0.000 0.430 37 T N 2.712 117.274 114.554 0.013 0.000 2.809 37 T HA 0.437 4.787 4.350 0.000 0.000 0.284 37 T C -0.743 173.859 174.700 -0.164 0.000 0.992 37 T CA -0.354 61.680 62.100 -0.110 0.000 0.957 37 T CB 1.570 70.342 68.868 -0.160 0.000 0.942 37 T HN 0.242 nan 8.240 nan 0.000 0.439 38 L N 5.420 126.515 121.223 -0.213 0.000 2.265 38 L HA 0.424 4.764 4.340 0.000 0.000 0.288 38 L C -0.225 176.426 176.870 -0.365 0.000 1.058 38 L CA -0.073 54.659 54.840 -0.179 0.000 0.809 38 L CB 0.188 42.188 42.059 -0.098 0.000 1.179 38 L HN 0.640 nan 8.230 nan 0.000 0.429 39 H N 4.107 122.970 119.070 -0.346 0.000 2.525 39 H HA 0.525 5.081 4.556 0.000 0.000 0.340 39 H C -0.865 174.258 175.328 -0.342 0.000 1.168 39 H CA -0.931 54.845 56.048 -0.453 0.000 1.247 39 H CB 1.652 30.821 29.762 -0.990 0.000 1.568 39 H HN 0.531 nan 8.280 nan 0.000 0.536 40 Q N 0.899 120.635 119.800 -0.106 0.000 2.394 40 Q HA 0.167 4.507 4.340 0.000 0.000 0.273 40 Q C -0.659 175.333 176.000 -0.013 0.000 1.089 40 Q CA -0.771 54.997 55.803 -0.058 0.000 0.812 40 Q CB 2.048 30.760 28.738 -0.043 0.000 1.353 40 Q HN 0.634 nan 8.270 nan 0.000 0.438 41 D N 1.092 121.499 120.400 0.012 0.000 2.828 41 D HA -0.104 4.536 4.640 0.000 0.000 0.241 41 D C -2.208 174.144 176.300 0.086 0.000 1.142 41 D CA 0.453 54.477 54.000 0.040 0.000 0.755 41 D CB -0.905 39.912 40.800 0.028 0.000 1.014 41 D HN 0.383 nan 8.370 nan 0.000 0.420 42 P HA 0.418 nan 4.420 nan 0.000 0.286 42 P C -0.181 177.179 177.300 0.101 0.000 1.292 42 P CA -0.756 62.416 63.100 0.121 0.000 0.842 42 P CB 1.003 32.789 31.700 0.143 0.000 1.207 43 V N 1.896 121.853 119.914 0.073 0.000 2.508 43 V HA 0.243 4.363 4.120 0.000 0.000 0.281 43 V C -0.055 176.123 176.094 0.140 0.000 1.041 43 V CA 0.666 62.979 62.300 0.021 0.000 1.016 43 V CB -1.213 30.627 31.823 0.028 0.000 0.984 43 V HN 0.708 nan 8.190 nan 0.000 0.478 44 Y N 2.361 122.715 120.300 0.090 0.000 2.779 44 Y HA 0.801 5.351 4.550 -0.000 0.000 0.340 44 Y C -1.295 174.699 175.900 0.156 0.000 1.252 44 Y CA -1.525 56.623 58.100 0.080 0.000 1.072 44 Y CB 1.410 39.880 38.460 0.016 0.000 1.343 44 Y HN 0.193 nan 8.280 nan 0.000 0.450 45 V N 1.651 121.773 119.914 0.347 0.000 2.656 45 V HA 0.824 4.944 4.120 0.000 0.000 0.307 45 V C -0.348 175.939 176.094 0.321 0.000 1.051 45 V CA 0.001 62.465 62.300 0.273 0.000 0.893 45 V CB 1.670 33.587 31.823 0.156 0.000 0.999 45 V HN 1.136 nan 8.190 nan 0.000 0.426 46 T N 1.235 115.984 114.554 0.324 0.000 2.864 46 T HA 0.628 4.978 4.350 0.000 0.000 0.289 46 T C -0.308 174.490 174.700 0.164 0.000 1.082 46 T CA -1.067 61.180 62.100 0.245 0.000 1.009 46 T CB 1.579 70.620 68.868 0.288 0.000 1.234 46 T HN 0.505 nan 8.240 nan 0.000 0.526 47 R N 0.233 120.801 120.500 0.114 0.000 2.623 47 R HA 0.424 4.764 4.340 0.000 0.000 0.271 47 R C 1.592 177.943 176.300 0.086 0.000 1.043 47 R CA 0.176 56.322 56.100 0.077 0.000 1.083 47 R CB 0.323 30.655 30.300 0.053 0.000 0.974 47 R HN 0.857 nan 8.270 nan 0.000 0.436 48 A N 2.799 125.654 122.820 0.059 0.000 2.019 48 A HA -0.168 4.152 4.320 0.000 0.000 0.219 48 A C 1.277 178.889 177.584 0.046 0.000 1.164 48 A CA 1.697 53.762 52.037 0.047 0.000 0.644 48 A CB -0.222 18.792 19.000 0.023 0.000 0.805 48 A HN 0.876 nan 8.150 nan 0.000 0.449 49 D N -0.153 120.271 120.400 0.040 0.000 2.340 49 D HA 0.308 4.948 4.640 0.000 0.000 0.220 49 D C 0.674 176.996 176.300 0.036 0.000 1.039 49 D CA 0.590 54.608 54.000 0.031 0.000 0.866 49 D CB -0.345 40.466 40.800 0.019 0.000 0.913 49 D HN 0.342 nan 8.370 nan 0.000 0.523 50 A N 2.096 124.947 122.820 0.053 0.000 2.351 50 A HA 0.464 4.784 4.320 0.000 0.000 0.257 50 A C -2.195 175.419 177.584 0.050 0.000 1.087 50 A CA -1.103 50.962 52.037 0.045 0.000 0.798 50 A CB 0.111 19.144 19.000 0.054 0.000 1.033 50 A HN 0.049 nan 8.150 nan 0.000 0.488 51 P HA 0.270 nan 4.420 nan 0.000 0.280 51 P C -0.822 176.481 177.300 0.004 0.000 1.244 51 P CA -0.110 62.993 63.100 0.005 0.000 0.784 51 P CB 1.026 32.719 31.700 -0.011 0.000 0.913 52 V N 3.326 123.240 119.914 -0.000 0.000 2.368 52 V HA 0.323 4.443 4.120 0.000 0.000 0.266 52 V C 1.002 177.091 176.094 -0.009 0.000 1.045 52 V CA -0.732 61.567 62.300 -0.001 0.000 0.899 52 V CB 0.312 32.136 31.823 0.000 0.000 1.006 52 V HN 0.730 nan 8.190 nan 0.000 0.470 53 A N 4.167 126.982 122.820 -0.008 0.000 2.511 53 A HA 0.518 4.838 4.320 0.000 0.000 0.242 53 A C 1.519 179.096 177.584 -0.013 0.000 1.069 53 A CA 0.678 52.708 52.037 -0.012 0.000 0.763 53 A CB -0.250 18.745 19.000 -0.010 0.000 1.001 53 A HN 2.100 nan 8.150 nan 0.000 0.498 54 G N 1.476 110.266 108.800 -0.017 0.000 2.176 54 G HA2 -0.194 3.766 3.960 0.000 0.000 0.253 54 G HA3 -0.194 3.766 3.960 0.000 0.000 0.253 54 G C 0.124 175.014 174.900 -0.016 0.000 0.979 54 G CA 0.670 45.760 45.100 -0.016 0.000 0.641 54 G HN 0.826 nan 8.290 nan 0.000 0.530 55 K N 0.118 120.508 120.400 -0.017 0.000 2.318 55 K HA 0.606 4.926 4.320 0.000 0.000 0.249 55 K C 0.236 176.822 176.600 -0.023 0.000 0.942 55 K CA -0.980 55.297 56.287 -0.016 0.000 0.808 55 K CB 2.956 35.450 32.500 -0.011 0.000 1.189 55 K HN 0.026 nan 8.250 nan 0.000 0.428 56 V N 2.011 121.912 119.914 -0.022 0.000 2.617 56 V HA -0.019 4.101 4.120 0.000 0.000 0.304 56 V C 0.368 176.449 176.094 -0.022 0.000 1.040 56 V CA 0.156 62.441 62.300 -0.026 0.000 1.149 56 V CB 0.687 32.499 31.823 -0.017 0.000 0.914 56 V HN 0.866 nan 8.190 nan 0.000 0.487 57 A N 6.177 128.980 122.820 -0.029 0.000 2.301 57 A HA 0.732 5.052 4.320 0.000 0.000 0.312 57 A C -0.778 176.797 177.584 -0.014 0.000 1.182 57 A CA -0.453 51.569 52.037 -0.024 0.000 0.826 57 A CB 0.808 19.783 19.000 -0.041 0.000 1.134 57 A HN 0.735 nan 8.150 nan 0.000 0.501 58 L N 2.869 124.091 121.223 -0.003 0.000 2.313 58 L HA 0.771 5.111 4.340 0.000 0.000 0.283 58 L C -0.819 176.063 176.870 0.020 0.000 1.013 58 L CA -0.382 54.463 54.840 0.009 0.000 0.816 58 L CB 1.300 43.365 42.059 0.010 0.000 1.236 58 L HN 0.738 nan 8.230 nan 0.000 0.419 59 L N 3.630 124.870 121.223 0.028 0.000 2.371 59 L HA 0.836 5.176 4.340 0.000 0.000 0.262 59 L C -0.693 176.202 176.870 0.041 0.000 1.006 59 L CA 0.047 54.914 54.840 0.046 0.000 0.818 59 L CB 2.207 44.295 42.059 0.049 0.000 1.354 59 L HN 0.725 nan 8.230 nan 0.000 0.415 60 S N 1.288 116.996 115.700 0.014 0.000 2.819 60 S HA 1.019 5.489 4.470 0.000 0.000 0.299 60 S C -0.769 173.773 174.600 -0.097 0.000 1.192 60 S CA 0.034 58.136 58.200 -0.163 0.000 0.847 60 S CB 1.828 64.788 63.200 -0.401 0.000 1.224 60 S HN 1.228 nan 8.310 nan 0.000 0.537 61 G N -1.081 107.501 108.800 -0.364 0.000 2.313 61 G HA2 0.584 4.544 3.960 0.000 0.000 0.296 61 G HA3 0.584 4.544 3.960 0.000 0.000 0.296 61 G C -0.297 174.734 174.900 0.219 0.000 1.356 61 G CA 0.304 45.456 45.100 0.088 0.000 0.833 61 G HN 1.792 nan 8.290 nan 0.000 0.552 62 G N -1.937 107.095 108.800 0.388 0.000 2.345 62 G HA2 0.636 4.596 3.960 0.000 0.000 0.285 62 G HA3 0.636 4.596 3.960 0.000 0.000 0.285 62 G C 0.262 175.377 174.900 0.358 0.000 1.297 62 G CA 0.400 45.744 45.100 0.406 0.000 0.875 62 G HN 1.964 nan 8.290 nan 0.000 0.506 63 G N -0.210 108.815 108.800 0.374 0.000 2.614 63 G HA2 0.491 4.451 3.960 0.000 0.000 0.239 63 G HA3 0.491 4.451 3.960 0.000 0.000 0.239 63 G C 0.579 175.599 174.900 0.199 0.000 1.240 63 G CA 0.964 46.232 45.100 0.279 0.000 0.842 63 G HN 1.069 nan 8.290 nan 0.000 0.584 64 S N -0.977 114.760 115.700 0.062 0.000 2.624 64 S HA 0.533 5.003 4.470 0.000 0.000 0.263 64 S C 1.405 175.879 174.600 -0.210 0.000 1.287 64 S CA 0.788 58.970 58.200 -0.030 0.000 0.990 64 S CB 1.145 64.315 63.200 -0.050 0.000 0.950 64 S HN 1.946 nan 8.310 nan 0.000 0.561 65 G N 0.232 108.893 108.800 -0.232 0.000 2.179 65 G HA2 -0.161 3.799 3.960 0.000 0.000 0.220 65 G HA3 -0.161 3.799 3.960 0.000 0.000 0.220 65 G C 0.155 174.938 174.900 -0.194 0.000 0.990 65 G CA -0.017 44.902 45.100 -0.303 0.000 0.646 65 G HN 0.737 nan 8.290 nan 0.000 0.517 66 H N 0.430 119.572 119.070 0.119 0.000 2.784 66 H HA 0.290 4.846 4.556 -0.000 0.000 0.273 66 H C 0.646 175.981 175.328 0.012 0.000 1.112 66 H CA 0.094 56.177 56.048 0.058 0.000 1.162 66 H CB 0.496 30.260 29.762 0.005 0.000 1.586 66 H HN 0.499 nan 8.280 nan 0.000 0.548 67 E N 3.183 123.422 120.200 0.065 0.000 2.568 67 E HA -0.051 4.299 4.350 0.000 0.000 0.262 67 E C -1.353 175.238 176.600 -0.016 0.000 0.961 67 E CA -0.659 55.742 56.400 0.003 0.000 0.945 67 E CB 0.792 30.479 29.700 -0.021 0.000 0.924 67 E HN 0.232 nan 8.360 nan 0.000 0.467 68 P HA -0.090 nan 4.420 nan 0.000 0.245 68 P C 0.033 177.183 177.300 -0.249 0.000 1.212 68 P CA 0.485 63.461 63.100 -0.206 0.000 0.774 68 P CB 0.347 31.831 31.700 -0.359 0.000 0.999 69 M N 0.881 120.470 119.600 -0.018 0.000 2.217 69 M HA 0.042 4.522 4.480 0.000 0.000 0.352 69 M C 0.846 177.133 176.300 -0.022 0.000 1.376 69 M CA 0.317 55.630 55.300 0.022 0.000 1.107 69 M CB 0.344 32.908 32.600 -0.060 0.000 1.723 69 M HN -0.017 nan 8.290 nan 0.000 0.461 70 H N 2.757 121.939 119.070 0.188 0.000 2.874 70 H HA 0.097 4.653 4.556 0.000 0.000 0.264 70 H C 1.644 177.041 175.328 0.114 0.000 1.007 70 H CA 0.279 56.474 56.048 0.245 0.000 1.207 70 H CB 0.397 30.297 29.762 0.230 0.000 1.487 70 H HN 0.805 nan 8.280 nan 0.000 0.505 71 C N 0.765 120.143 119.300 0.130 0.000 2.419 71 C HA -0.043 4.417 4.460 0.000 0.000 0.281 71 C C 2.768 177.706 174.990 -0.087 0.000 1.336 71 C CA 1.321 60.369 59.018 0.051 0.000 1.770 71 C CB -1.227 26.541 27.740 0.048 0.000 1.929 71 C HN 0.644 nan 8.230 nan 0.000 0.509 72 G N -1.964 106.675 108.800 -0.268 0.000 2.848 72 G HA2 -0.065 3.895 3.960 0.000 0.000 0.208 72 G HA3 -0.065 3.895 3.960 0.000 0.000 0.208 72 G C 0.810 175.418 174.900 -0.488 0.000 1.152 72 G CA 0.272 45.115 45.100 -0.428 0.000 0.789 72 G HN 0.699 nan 8.290 nan 0.000 0.531 73 Y N -0.201 120.108 120.300 0.014 0.000 2.555 73 Y HA 0.432 4.982 4.550 -0.000 0.000 0.259 73 Y C 0.667 176.562 175.900 -0.009 0.000 1.179 73 Y CA -0.919 57.181 58.100 -0.001 0.000 1.230 73 Y CB 0.541 39.025 38.460 0.041 0.000 1.146 73 Y HN -0.004 nan 8.280 nan 0.000 0.526 74 I N 1.233 121.846 120.570 0.072 0.000 2.352 74 I HA 0.525 4.695 4.170 0.000 0.000 0.290 74 I C 0.682 176.806 176.117 0.011 0.000 1.036 74 I CA 0.269 61.602 61.300 0.054 0.000 1.336 74 I CB 0.605 38.638 38.000 0.054 0.000 1.407 74 I HN 0.272 nan 8.210 nan 0.000 0.497 75 G N 4.671 113.481 108.800 0.017 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 -1.439 173.459 174.900 -0.003 0.000 1.335 75 G CA -0.899 44.204 45.100 0.005 0.000 0.875 75 G HN 0.537 nan 8.290 nan 0.000 0.579 76 Q N -0.168 119.640 119.800 0.013 0.000 2.283 76 Q HA 0.367 4.707 4.340 0.000 0.000 0.301 76 Q C 1.474 177.440 176.000 -0.057 0.000 1.063 76 Q CA 1.991 57.798 55.803 0.008 0.000 0.952 76 Q CB 0.079 28.860 28.738 0.071 0.000 1.166 76 Q HN 2.458 nan 8.270 nan 0.000 0.381 77 G N 2.705 111.465 108.800 -0.067 0.000 2.162 77 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 77 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 77 G C -0.111 174.712 174.900 -0.128 0.000 0.976 77 G CA 0.685 45.712 45.100 -0.121 0.000 0.655 77 G HN 0.648 nan 8.290 nan 0.000 0.533 78 M N -1.533 118.019 119.600 -0.080 0.000 2.262 78 M HA 0.625 5.105 4.480 0.000 0.000 0.503 78 M C -0.330 175.968 176.300 -0.003 0.000 2.129 78 M CA -0.657 54.609 55.300 -0.056 0.000 0.869 78 M CB 0.350 32.913 32.600 -0.061 0.000 3.765 78 M HN -0.006 nan 8.290 nan 0.000 0.742 79 L N 1.356 122.604 121.223 0.042 0.000 2.456 79 L HA 0.155 4.495 4.340 0.000 0.000 0.272 79 L C 0.805 177.703 176.870 0.046 0.000 1.189 79 L CA -0.231 54.645 54.840 0.060 0.000 0.846 79 L CB 0.847 42.974 42.059 0.114 0.000 1.111 79 L HN 0.696 nan 8.230 nan 0.000 0.475 80 S N 0.831 116.552 115.700 0.036 0.000 2.446 80 S HA 0.172 4.642 4.470 0.000 0.000 0.225 80 S C 0.574 175.206 174.600 0.054 0.000 1.016 80 S CA 0.602 58.821 58.200 0.032 0.000 0.943 80 S CB 0.356 63.563 63.200 0.010 0.000 0.786 80 S HN 0.918 nan 8.310 nan 0.000 0.508 81 G N -0.401 108.438 108.800 0.064 0.000 2.506 81 G HA2 0.652 4.612 3.960 0.000 0.000 0.292 81 G HA3 0.652 4.612 3.960 0.000 0.000 0.292 81 G C -2.071 172.892 174.900 0.106 0.000 1.425 81 G CA -0.060 45.097 45.100 0.096 0.000 0.788 81 G HN 0.402 nan 8.290 nan 0.000 0.490 82 A N -1.433 121.472 122.820 0.142 0.000 2.606 82 A HA 0.674 4.994 4.320 0.000 0.000 0.293 82 A C -1.068 176.619 177.584 0.172 0.000 1.082 82 A CA -0.428 51.698 52.037 0.149 0.000 0.685 82 A CB 1.307 20.425 19.000 0.196 0.000 1.284 82 A HN 1.552 nan 8.150 nan 0.000 0.408 83 C N 3.112 122.511 119.300 0.164 0.000 2.409 83 C HA 0.573 5.033 4.460 0.000 0.000 0.297 83 C C -2.491 172.605 174.990 0.176 0.000 1.083 83 C CA -1.167 57.945 59.018 0.156 0.000 1.515 83 C CB 0.234 28.012 27.740 0.064 0.000 1.869 83 C HN 0.630 nan 8.230 nan 0.000 0.413 84 P HA 0.337 nan 4.420 nan 0.000 0.275 84 P C 0.182 177.559 177.300 0.127 0.000 1.227 84 P CA 0.783 63.984 63.100 0.167 0.000 0.781 84 P CB 1.439 33.219 31.700 0.133 0.000 0.906 85 G N 1.978 110.855 108.800 0.128 0.000 2.828 85 G HA2 0.304 4.264 3.960 0.000 0.000 0.244 85 G HA3 0.304 4.264 3.960 0.000 0.000 0.244 85 G C -0.251 174.683 174.900 0.056 0.000 1.365 85 G CA -0.422 44.732 45.100 0.089 0.000 1.041 85 G HN 0.376 nan 8.290 nan 0.000 0.560 86 E N -0.700 119.520 120.200 0.034 0.000 2.397 86 E HA 0.146 4.496 4.350 0.000 0.000 0.254 86 E C 0.385 176.973 176.600 -0.021 0.000 1.231 86 E CA -0.362 56.037 56.400 -0.003 0.000 0.954 86 E CB 1.049 30.744 29.700 -0.009 0.000 1.024 86 E HN 0.251 nan 8.360 nan 0.000 0.481 87 I N 1.805 122.316 120.570 -0.097 0.000 2.821 87 I HA -0.240 3.930 4.170 0.000 0.000 0.294 87 I C 0.285 176.343 176.117 -0.097 0.000 1.210 87 I CA 0.544 61.708 61.300 -0.227 0.000 1.430 87 I CB -0.307 37.462 38.000 -0.385 0.000 1.356 87 I HN 0.407 nan 8.210 nan 0.000 0.563 88 F N 2.966 122.875 119.950 -0.068 0.000 3.097 88 F HA -0.257 4.270 4.527 -0.000 0.000 0.278 88 F C 0.545 176.322 175.800 -0.039 0.000 0.917 88 F CA 0.530 58.556 58.000 0.043 0.000 0.962 88 F CB -2.797 36.231 39.000 0.047 0.000 0.964 88 F HN 0.451 nan 8.300 nan 0.000 0.668 89 T N -0.878 113.768 114.554 0.154 0.000 2.921 89 T HA 0.415 4.765 4.350 0.000 0.000 0.297 89 T C -0.042 174.719 174.700 0.101 0.000 1.013 89 T CA -0.344 61.792 62.100 0.061 0.000 0.990 89 T CB 2.416 71.303 68.868 0.032 0.000 1.023 89 T HN 0.226 nan 8.240 nan 0.000 0.447 90 S N 4.234 119.993 115.700 0.098 0.000 2.558 90 S HA 0.169 4.639 4.470 0.000 0.000 0.287 90 S C -1.994 172.667 174.600 0.102 0.000 1.321 90 S CA -0.819 57.472 58.200 0.153 0.000 1.048 90 S CB 0.046 63.345 63.200 0.165 0.000 0.844 90 S HN 0.449 nan 8.310 nan 0.000 0.512 91 P HA 0.159 nan 4.420 nan 0.000 0.272 91 P C -0.220 177.061 177.300 -0.033 0.000 1.230 91 P CA -0.371 62.744 63.100 0.026 0.000 0.788 91 P CB 0.053 31.753 31.700 -0.000 0.000 0.949 92 T N -1.604 112.933 114.554 -0.030 0.000 2.868 92 T HA 0.211 4.561 4.350 0.000 0.000 0.292 92 T C -1.812 172.835 174.700 -0.088 0.000 1.028 92 T CA -1.585 60.489 62.100 -0.043 0.000 1.059 92 T CB -0.264 68.592 68.868 -0.020 0.000 0.991 92 T HN 0.207 nan 8.240 nan 0.000 0.531 93 P HA -0.112 nan 4.420 nan 0.000 0.218 93 P C 1.401 178.665 177.300 -0.060 0.000 1.148 93 P CA 1.002 64.041 63.100 -0.100 0.000 0.822 93 P CB -0.037 31.622 31.700 -0.067 0.000 0.784 94 D N 0.358 120.730 120.400 -0.047 0.000 2.144 94 D HA -0.193 4.447 4.640 0.000 0.000 0.199 94 D C 1.486 177.806 176.300 0.035 0.000 0.984 94 D CA 1.346 55.337 54.000 -0.015 0.000 0.834 94 D CB -0.647 40.140 40.800 -0.023 0.000 0.955 94 D HN 0.177 nan 8.370 nan 0.000 0.465 95 K N 0.160 120.564 120.400 0.007 0.000 2.057 95 K HA 0.003 4.323 4.320 0.000 0.000 0.206 95 K C 2.496 179.035 176.600 -0.102 0.000 1.050 95 K CA 0.937 57.241 56.287 0.029 0.000 0.935 95 K CB -0.001 32.524 32.500 0.041 0.000 0.715 95 K HN 0.220 nan 8.250 nan 0.000 0.439 96 I N 0.100 120.571 120.570 -0.163 0.000 2.202 96 I HA -0.250 3.920 4.170 0.000 0.000 0.242 96 I C 2.230 178.239 176.117 -0.180 0.000 1.091 96 I CA 1.078 62.227 61.300 -0.252 0.000 1.368 96 I CB -0.290 37.438 38.000 -0.452 0.000 1.058 96 I HN 0.053 nan 8.210 nan 0.000 0.410 97 F N 2.111 121.925 119.950 -0.227 0.000 2.095 97 F HA -0.246 4.281 4.527 0.000 0.000 0.298 97 F C 2.578 178.239 175.800 -0.230 0.000 1.104 97 F CA 1.746 59.633 58.000 -0.188 0.000 1.232 97 F CB -0.076 38.843 39.000 -0.135 0.000 0.987 97 F HN -0.016 nan 8.300 nan 0.000 0.475 98 E N -0.413 119.789 120.200 0.002 0.000 2.106 98 E HA -0.216 4.134 4.350 0.000 0.000 0.192 98 E C 2.458 178.629 176.600 -0.715 0.000 0.984 98 E CA 1.140 57.435 56.400 -0.174 0.000 0.806 98 E CB -1.236 28.485 29.700 0.036 0.000 0.750 98 E HN 0.544 nan 8.360 nan 0.000 0.458 99 C N 0.897 119.586 119.300 -1.018 0.000 2.432 99 C HA -0.011 4.449 4.460 0.000 0.000 0.277 99 C C 2.879 177.535 174.990 -0.557 0.000 1.249 99 C CA 1.220 59.529 59.018 -1.180 0.000 1.725 99 C CB -0.966 26.301 27.740 -0.789 0.000 2.028 99 C HN 0.467 nan 8.230 nan 0.000 0.477 100 A N 0.343 122.909 122.820 -0.424 0.000 1.908 100 A HA -0.159 4.161 4.320 0.000 0.000 0.218 100 A C 2.252 179.629 177.584 -0.344 0.000 1.181 100 A CA 2.112 53.954 52.037 -0.325 0.000 0.627 100 A CB -0.585 18.223 19.000 -0.319 0.000 0.818 100 A HN 0.601 nan 8.150 nan 0.000 0.445 101 M N -1.093 118.236 119.600 -0.451 0.000 2.159 101 M HA -0.154 4.326 4.480 0.000 0.000 0.263 101 M C 2.291 178.458 176.300 -0.222 0.000 1.063 101 M CA 1.932 57.017 55.300 -0.358 0.000 1.110 101 M CB -1.098 31.279 32.600 -0.371 0.000 1.374 101 M HN 0.638 nan 8.290 nan 0.000 0.411 102 Q N 0.958 120.615 119.800 -0.239 0.000 2.079 102 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 102 Q C 1.771 177.716 176.000 -0.090 0.000 0.974 102 Q CA 1.821 57.544 55.803 -0.134 0.000 0.840 102 Q CB -0.241 28.412 28.738 -0.141 0.000 0.898 102 Q HN 0.472 nan 8.270 nan 0.000 0.430 103 V N -1.813 118.029 119.914 -0.120 0.000 3.506 103 V HA 0.113 4.233 4.120 0.000 0.000 0.263 103 V C 0.477 176.527 176.094 -0.072 0.000 1.203 103 V CA 0.393 62.652 62.300 -0.068 0.000 1.133 103 V CB -0.585 31.204 31.823 -0.057 0.000 0.802 103 V HN 0.188 nan 8.190 nan 0.000 0.459 104 D N 2.414 122.751 120.400 -0.104 0.000 2.502 104 D HA 0.193 4.833 4.640 0.000 0.000 0.249 104 D C 1.186 177.446 176.300 -0.068 0.000 1.188 104 D CA 1.151 55.092 54.000 -0.099 0.000 0.890 104 D CB 1.009 41.731 40.800 -0.131 0.000 1.140 104 D HN 0.361 nan 8.370 nan 0.000 0.505 105 G N 2.232 110.998 108.800 -0.056 0.000 3.502 105 G HA2 0.402 4.362 3.960 0.000 0.000 0.267 105 G HA3 0.402 4.362 3.960 0.000 0.000 0.267 105 G C 1.068 175.942 174.900 -0.043 0.000 1.090 105 G CA 0.151 45.226 45.100 -0.041 0.000 0.795 105 G HN 0.948 nan 8.290 nan 0.000 0.535 106 G N 0.329 109.096 108.800 -0.056 0.000 2.176 106 G HA2 -0.223 3.737 3.960 0.000 0.000 0.253 106 G HA3 -0.223 3.737 3.960 0.000 0.000 0.253 106 G C 0.680 175.543 174.900 -0.061 0.000 0.979 106 G CA 0.401 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 0.423 120.585 120.200 -0.063 0.000 2.624 107 E HA 0.462 4.812 4.350 0.000 0.000 0.210 107 E C 1.077 177.622 176.600 -0.092 0.000 0.997 107 E CA 0.636 56.996 56.400 -0.067 0.000 0.999 107 E CB 0.531 30.204 29.700 -0.045 0.000 1.040 107 E HN 1.782 nan 8.360 nan 0.000 0.469 108 G N 0.164 108.899 108.800 -0.107 0.000 2.629 108 G HA2 -0.153 3.807 3.960 0.000 0.000 0.686 108 G HA3 -0.153 3.807 3.960 0.000 0.000 0.686 108 G C -0.827 174.021 174.900 -0.085 0.000 1.232 108 G CA -0.669 44.356 45.100 -0.126 0.000 0.803 108 G HN 0.016 nan 8.290 nan 0.000 0.638 109 V N 1.370 121.239 119.914 -0.074 0.000 2.540 109 V HA 0.719 4.839 4.120 0.000 0.000 0.302 109 V C -0.043 176.049 176.094 -0.003 0.000 1.035 109 V CA -0.822 61.449 62.300 -0.048 0.000 0.873 109 V CB 1.585 33.363 31.823 -0.075 0.000 0.992 109 V HN 1.120 nan 8.190 nan 0.000 0.428 110 L N 6.317 127.549 121.223 0.015 0.000 2.296 110 L HA 0.623 4.963 4.340 0.000 0.000 0.286 110 L C -0.757 176.148 176.870 0.059 0.000 1.023 110 L CA 0.022 54.892 54.840 0.050 0.000 0.812 110 L CB 1.199 43.281 42.059 0.038 0.000 1.223 110 L HN 0.540 nan 8.230 nan 0.000 0.421 111 L N 6.183 127.463 121.223 0.095 0.000 2.287 111 L HA 0.467 4.807 4.340 0.000 0.000 0.287 111 L C -0.600 176.282 176.870 0.021 0.000 1.022 111 L CA -0.708 54.191 54.840 0.099 0.000 0.814 111 L CB 1.554 43.744 42.059 0.217 0.000 1.217 111 L HN 0.436 nan 8.230 nan 0.000 0.420 112 I N 5.118 125.649 120.570 -0.065 0.000 2.315 112 I HA 0.381 4.551 4.170 0.000 0.000 0.291 112 I C 0.124 176.052 176.117 -0.315 0.000 1.006 112 I CA -0.323 60.908 61.300 -0.115 0.000 1.265 112 I CB 1.270 39.230 38.000 -0.066 0.000 1.387 112 I HN 0.448 nan 8.210 nan 0.000 0.475 113 I N 6.403 126.804 120.570 -0.283 0.000 2.418 113 I HA 0.321 4.491 4.170 0.000 0.000 0.287 113 I C 0.253 176.264 176.117 -0.178 0.000 1.008 113 I CA -0.885 60.155 61.300 -0.433 0.000 1.104 113 I CB 1.487 39.294 38.000 -0.323 0.000 1.264 113 I HN 0.367 nan 8.210 nan 0.000 0.438 114 K N 3.475 123.821 120.400 -0.089 0.000 2.270 114 K HA 0.133 4.453 4.320 0.000 0.000 0.276 114 K C 0.048 176.659 176.600 0.017 0.000 1.023 114 K CA -0.530 55.792 56.287 0.058 0.000 0.955 114 K CB 0.560 33.234 32.500 0.291 0.000 0.975 114 K HN 0.361 nan 8.250 nan 0.000 0.471 115 N N 2.994 121.575 118.700 -0.198 0.000 2.549 115 N HA 0.054 4.794 4.740 0.000 0.000 0.267 115 N C -1.785 173.362 175.510 -0.605 0.000 1.182 115 N CA 0.296 53.174 53.050 -0.286 0.000 1.019 115 N CB -0.208 38.139 38.487 -0.233 0.000 1.380 115 N HN 0.347 nan 8.380 nan 0.000 0.505 116 Y N -0.022 120.313 120.300 0.058 0.000 2.534 116 Y HA 0.230 4.780 4.550 -0.000 0.000 0.345 116 Y C 1.678 177.617 175.900 0.066 0.000 1.031 116 Y CA -0.981 57.167 58.100 0.080 0.000 1.022 116 Y CB 1.471 39.988 38.460 0.096 0.000 1.292 116 Y HN 0.153 nan 8.280 nan 0.000 0.459 117 T N 1.141 115.830 114.554 0.224 0.000 2.624 117 T HA -0.243 4.107 4.350 0.000 0.000 0.268 117 T C 1.989 176.768 174.700 0.132 0.000 1.041 117 T CA 2.331 64.515 62.100 0.140 0.000 1.159 117 T CB -0.579 68.373 68.868 0.141 0.000 0.863 117 T HN 1.038 nan 8.240 nan 0.000 0.434 118 G N 1.376 110.264 108.800 0.147 0.000 2.421 118 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 118 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 118 G C 1.270 176.272 174.900 0.170 0.000 1.171 118 G CA 1.167 46.339 45.100 0.120 0.000 0.775 118 G HN 0.417 nan 8.290 nan 0.000 0.543 119 D N 0.626 121.170 120.400 0.240 0.000 2.117 119 D HA -0.092 4.548 4.640 0.000 0.000 0.197 119 D C 2.511 179.001 176.300 0.317 0.000 0.987 119 D CA 0.395 54.603 54.000 0.348 0.000 0.829 119 D CB -0.133 40.857 40.800 0.317 0.000 0.961 119 D HN 0.192 nan 8.370 nan 0.000 0.460 120 I N 0.389 121.063 120.570 0.174 0.000 2.179 120 I HA -0.182 3.988 4.170 0.000 0.000 0.242 120 I C 2.372 178.531 176.117 0.069 0.000 1.088 120 I CA 0.675 62.026 61.300 0.085 0.000 1.357 120 I CB -0.836 37.164 38.000 0.001 0.000 1.051 120 I HN 0.085 nan 8.210 nan 0.000 0.409 121 L N 1.445 122.707 121.223 0.065 0.000 2.017 121 L HA -0.189 4.151 4.340 0.000 0.000 0.208 121 L C 2.219 179.124 176.870 0.059 0.000 1.073 121 L CA 1.914 56.773 54.840 0.032 0.000 0.745 121 L CB -0.790 41.289 42.059 0.032 0.000 0.894 121 L HN 0.227 nan 8.230 nan 0.000 0.432 122 N N -0.887 117.869 118.700 0.093 0.000 2.142 122 N HA -0.166 4.574 4.740 0.000 0.000 0.186 122 N C 1.888 177.396 175.510 -0.002 0.000 1.023 122 N CA 1.674 54.742 53.050 0.030 0.000 0.852 122 N CB -0.375 38.111 38.487 -0.002 0.000 0.998 122 N HN 0.340 nan 8.380 nan 0.000 0.424 123 F N 1.985 121.961 119.950 0.044 0.000 2.259 123 F HA 0.003 4.530 4.527 0.000 0.000 0.298 123 F C 2.412 178.271 175.800 0.097 0.000 1.088 123 F CA 0.774 58.811 58.000 0.061 0.000 1.358 123 F CB -0.105 38.934 39.000 0.065 0.000 1.040 123 F HN 0.032 nan 8.300 nan 0.000 0.505 124 E N -0.631 119.707 120.200 0.230 0.000 2.106 124 E HA -0.139 4.211 4.350 0.000 0.000 0.192 124 E C 2.106 178.860 176.600 0.257 0.000 0.984 124 E CA 1.598 58.142 56.400 0.240 0.000 0.806 124 E CB -0.247 29.323 29.700 -0.216 0.000 0.750 124 E HN 0.300 nan 8.360 nan 0.000 0.458 125 T N 0.890 115.513 114.554 0.115 0.000 2.777 125 T HA -0.124 4.226 4.350 0.000 0.000 0.266 125 T C 1.995 176.717 174.700 0.036 0.000 1.040 125 T CA 1.180 63.320 62.100 0.067 0.000 1.141 125 T CB -0.164 68.718 68.868 0.023 0.000 0.868 125 T HN 0.221 nan 8.240 nan 0.000 0.444 126 A N 1.235 124.069 122.820 0.023 0.000 1.933 126 A HA -0.124 4.196 4.320 0.000 0.000 0.218 126 A C 2.532 180.131 177.584 0.024 0.000 1.175 126 A CA 2.026 54.083 52.037 0.033 0.000 0.628 126 A CB -1.234 17.736 19.000 -0.050 0.000 0.814 126 A HN 0.464 nan 8.150 nan 0.000 0.444 127 T N 0.237 114.786 114.554 -0.009 0.000 2.720 127 T HA -0.155 4.195 4.350 0.000 0.000 0.268 127 T C 1.743 176.139 174.700 -0.507 0.000 1.037 127 T CA 1.681 63.647 62.100 -0.223 0.000 1.144 127 T CB -0.286 68.480 68.868 -0.171 0.000 0.864 127 T HN 0.666 nan 8.240 nan 0.000 0.444 128 E N 0.828 120.772 120.200 -0.426 0.000 2.072 128 E HA -0.038 4.312 4.350 0.000 0.000 0.191 128 E C 2.319 178.855 176.600 -0.108 0.000 0.985 128 E CA 0.793 56.935 56.400 -0.431 0.000 0.801 128 E CB -0.321 29.263 29.700 -0.192 0.000 0.750 128 E HN 0.435 nan 8.360 nan 0.000 0.452 129 L N 0.773 121.996 121.223 -0.000 0.000 2.046 129 L HA -0.201 4.139 4.340 0.000 0.000 0.208 129 L C 2.577 179.636 176.870 0.316 0.000 1.077 129 L CA 0.886 55.795 54.840 0.115 0.000 0.747 129 L CB -0.439 41.656 42.059 0.059 0.000 0.896 129 L HN 0.143 nan 8.230 nan 0.000 0.432 130 L N -0.904 120.469 121.223 0.249 0.000 1.989 130 L HA -0.299 4.041 4.340 0.000 0.000 0.211 130 L C 2.692 179.592 176.870 0.051 0.000 1.071 130 L CA 1.637 56.509 54.840 0.053 0.000 0.749 130 L CB -0.679 41.301 42.059 -0.131 0.000 0.890 130 L HN 0.317 nan 8.230 nan 0.000 0.431 131 H N -0.278 118.749 119.070 -0.073 0.000 2.319 131 H HA -0.247 4.309 4.556 -0.000 0.000 0.299 131 H C 1.863 177.239 175.328 0.081 0.000 1.092 131 H CA 2.185 58.256 56.048 0.038 0.000 1.302 131 H CB -0.005 29.813 29.762 0.094 0.000 1.373 131 H HN 0.236 nan 8.280 nan 0.000 0.497 132 D N -0.935 119.599 120.400 0.223 0.000 2.309 132 D HA -0.068 4.572 4.640 0.000 0.000 0.212 132 D C 1.274 177.628 176.300 0.090 0.000 0.968 132 D CA 1.041 55.139 54.000 0.163 0.000 0.882 132 D CB -0.030 40.851 40.800 0.136 0.000 0.918 132 D HN 0.282 nan 8.370 nan 0.000 0.503 133 S N -1.441 114.325 115.700 0.109 0.000 2.597 133 S HA 0.343 4.813 4.470 0.000 0.000 0.224 133 S C 1.368 175.976 174.600 0.014 0.000 0.955 133 S CA 0.359 58.622 58.200 0.106 0.000 0.933 133 S CB 0.745 64.109 63.200 0.272 0.000 0.788 133 S HN 0.439 nan 8.310 nan 0.000 0.488 134 G N 0.938 109.708 108.800 -0.050 0.000 2.176 134 G HA2 -0.243 3.717 3.960 0.000 0.000 0.253 134 G HA3 -0.243 3.717 3.960 0.000 0.000 0.253 134 G C 0.093 174.929 174.900 -0.107 0.000 0.979 134 G CA 0.015 45.060 45.100 -0.092 0.000 0.641 134 G HN 0.426 nan 8.290 nan 0.000 0.530 135 V N 1.274 121.123 119.914 -0.107 0.000 2.432 135 V HA 0.395 4.515 4.120 0.000 0.000 0.275 135 V C 0.908 176.946 176.094 -0.093 0.000 1.043 135 V CA -0.394 61.835 62.300 -0.119 0.000 0.925 135 V CB 1.637 33.361 31.823 -0.165 0.000 0.985 135 V HN 0.388 nan 8.190 nan 0.000 0.466 136 K N 4.224 124.552 120.400 -0.119 0.000 2.349 136 K HA 0.491 4.811 4.320 0.000 0.000 0.289 136 K C -0.963 175.562 176.600 -0.126 0.000 1.064 136 K CA -0.020 56.167 56.287 -0.167 0.000 0.947 136 K CB 0.943 33.253 32.500 -0.316 0.000 1.007 136 K HN 0.514 nan 8.250 nan 0.000 0.478 137 V N 3.046 122.981 119.914 0.034 0.000 3.049 137 V HA 0.584 4.704 4.120 0.000 0.000 0.309 137 V C -1.119 175.169 176.094 0.324 0.000 1.148 137 V CA -0.284 62.072 62.300 0.094 0.000 0.990 137 V CB 2.431 34.272 31.823 0.031 0.000 1.039 137 V HN 0.993 nan 8.190 nan 0.000 0.430 138 T N 2.275 116.994 114.554 0.274 0.000 2.754 138 T HA 0.791 5.141 4.350 0.000 0.000 0.296 138 T C -0.846 174.039 174.700 0.308 0.000 1.205 138 T CA 0.336 62.679 62.100 0.405 0.000 1.009 138 T CB 1.932 71.092 68.868 0.486 0.000 1.368 138 T HN 1.235 nan 8.240 nan 0.000 0.509 139 T N -0.885 113.887 114.554 0.364 0.000 2.906 139 T HA 0.794 5.144 4.350 0.000 0.000 0.295 139 T C -1.348 173.483 174.700 0.218 0.000 1.075 139 T CA -0.679 61.601 62.100 0.300 0.000 1.005 139 T CB 1.489 70.622 68.868 0.443 0.000 1.136 139 T HN 0.479 nan 8.240 nan 0.000 0.498 140 V N 1.521 121.512 119.914 0.129 0.000 2.577 140 V HA 0.548 4.668 4.120 0.000 0.000 0.303 140 V C -0.456 175.663 176.094 0.041 0.000 1.042 140 V CA -0.832 61.512 62.300 0.074 0.000 0.872 140 V CB 1.908 33.748 31.823 0.028 0.000 0.998 140 V HN 0.933 nan 8.190 nan 0.000 0.423 141 V N 5.674 125.615 119.914 0.044 0.000 2.472 141 V HA 0.497 4.617 4.120 0.000 0.000 0.290 141 V C -0.242 175.842 176.094 -0.016 0.000 1.037 141 V CA -0.536 61.767 62.300 0.006 0.000 0.908 141 V CB 1.779 33.614 31.823 0.020 0.000 0.985 141 V HN 0.583 nan 8.190 nan 0.000 0.454 142 I N 5.069 125.616 120.570 -0.038 0.000 2.339 142 I HA 0.419 4.589 4.170 0.000 0.000 0.290 142 I C -0.143 175.934 176.117 -0.067 0.000 0.994 142 I CA -0.508 60.766 61.300 -0.042 0.000 1.191 142 I CB 1.427 39.409 38.000 -0.031 0.000 1.343 142 I HN 0.788 nan 8.210 nan 0.000 0.458 143 D N 4.296 124.663 120.400 -0.055 0.000 2.952 143 D HA 0.028 4.668 4.640 0.000 0.000 0.373 143 D C 0.460 176.715 176.300 -0.074 0.000 1.360 143 D CA -0.343 53.619 54.000 -0.063 0.000 0.788 143 D CB 0.113 40.920 40.800 0.011 0.000 1.192 143 D HN 0.483 nan 8.370 nan 0.000 0.462 144 D N -1.101 119.242 120.400 -0.094 0.000 2.317 144 D HA -0.139 4.501 4.640 0.000 0.000 0.211 144 D C 0.122 176.356 176.300 -0.109 0.000 0.966 144 D CA -0.019 53.914 54.000 -0.112 0.000 0.876 144 D CB -0.029 40.712 40.800 -0.098 0.000 0.927 144 D HN 0.171 nan 8.370 nan 0.000 0.519 145 D N 1.436 121.769 120.400 -0.112 0.000 2.363 145 D HA -0.032 4.608 4.640 0.000 0.000 0.263 145 D C 1.581 177.794 176.300 -0.145 0.000 1.258 145 D CA -0.184 53.750 54.000 -0.110 0.000 0.907 145 D CB 1.470 42.211 40.800 -0.097 0.000 1.107 145 D HN -0.007 nan 8.370 nan 0.000 0.495 146 V N 2.556 122.395 119.914 -0.125 0.000 3.461 146 V HA 0.110 4.230 4.120 0.000 0.000 0.267 146 V C 1.813 177.825 176.094 -0.138 0.000 1.186 146 V CA 1.041 63.254 62.300 -0.145 0.000 1.154 146 V CB -0.439 31.338 31.823 -0.077 0.000 0.802 146 V HN 0.476 nan 8.190 nan 0.000 0.474 147 A N 1.442 124.188 122.820 -0.125 0.000 1.873 147 A HA 0.274 4.594 4.320 0.000 0.000 0.215 147 A C 1.289 178.833 177.584 -0.068 0.000 1.186 147 A CA 1.866 53.845 52.037 -0.096 0.000 0.616 147 A CB -0.466 18.457 19.000 -0.128 0.000 0.823 147 A HN 1.445 nan 8.150 nan 0.000 0.442 148 V N -2.699 117.167 119.914 -0.079 0.000 2.686 148 V HA 0.629 4.749 4.120 0.000 0.000 0.306 148 V C -0.804 175.245 176.094 -0.076 0.000 1.065 148 V CA -1.055 61.212 62.300 -0.055 0.000 0.894 148 V CB 1.677 33.485 31.823 -0.024 0.000 1.004 148 V HN 0.313 nan 8.190 nan 0.000 0.424 149 K N 3.217 123.581 120.400 -0.060 0.000 2.240 149 K HA 0.462 4.782 4.320 0.000 0.000 0.271 149 K C -0.892 175.701 176.600 -0.012 0.000 1.018 149 K CA -0.117 56.142 56.287 -0.047 0.000 0.874 149 K CB 0.656 33.139 32.500 -0.028 0.000 1.098 149 K HN 0.964 nan 8.250 nan 0.000 0.458 150 D N 1.817 122.213 120.400 -0.007 0.000 2.897 150 D HA -0.147 4.493 4.640 0.000 0.000 0.250 150 D C -0.290 176.002 176.300 -0.012 0.000 1.086 150 D CA 0.734 54.732 54.000 -0.003 0.000 0.799 150 D CB -1.128 39.674 40.800 0.003 0.000 1.043 150 D HN 0.534 nan 8.370 nan 0.000 0.427 151 S N -0.739 114.958 115.700 -0.004 0.000 2.602 151 S HA 0.353 4.823 4.470 0.000 0.000 0.257 151 S C 2.046 176.618 174.600 -0.047 0.000 1.250 151 S CA -0.445 57.755 58.200 0.001 0.000 0.986 151 S CB 0.665 63.900 63.200 0.057 0.000 1.040 151 S HN 0.333 nan 8.310 nan 0.000 0.562 152 L N -0.233 120.918 121.223 -0.119 0.000 2.017 152 L HA -0.066 4.274 4.340 0.000 0.000 0.208 152 L C 0.921 177.525 176.870 -0.443 0.000 1.073 152 L CA 1.477 56.089 54.840 -0.381 0.000 0.745 152 L CB -0.488 41.161 42.059 -0.683 0.000 0.894 152 L HN 0.702 nan 8.230 nan 0.000 0.432 153 Y N -1.355 118.984 120.300 0.065 0.000 2.720 153 Y HA 0.305 4.855 4.550 -0.000 0.000 0.277 153 Y C 0.113 176.087 175.900 0.124 0.000 1.144 153 Y CA -0.378 57.770 58.100 0.081 0.000 1.221 153 Y CB 0.400 38.894 38.460 0.056 0.000 1.163 153 Y HN -0.130 nan 8.280 nan 0.000 0.537 154 T N 0.946 115.590 114.554 0.150 0.000 2.993 154 T HA 0.677 5.027 4.350 0.000 0.000 0.312 154 T C -0.779 173.928 174.700 0.012 0.000 1.115 154 T CA -0.778 61.356 62.100 0.057 0.000 1.027 154 T CB 1.610 70.453 68.868 -0.040 0.000 1.116 154 T HN 0.166 nan 8.240 nan 0.000 0.464 155 A N 2.177 124.997 122.820 0.000 0.000 2.260 155 A HA 0.854 5.174 4.320 0.000 0.000 0.312 155 A C 0.949 178.538 177.584 0.008 0.000 1.321 155 A CA 0.481 52.521 52.037 0.004 0.000 0.928 155 A CB -0.552 18.448 19.000 -0.000 0.000 1.158 155 A HN 1.619 nan 8.150 nan 0.000 0.542 156 G N 2.330 111.150 108.800 0.033 0.000 2.445 156 G HA2 -0.099 3.861 3.960 0.000 0.000 0.212 156 G HA3 -0.099 3.861 3.960 0.000 0.000 0.212 156 G C -0.337 174.573 174.900 0.017 0.000 1.217 156 G CA -0.498 44.658 45.100 0.092 0.000 1.002 156 G HN 0.901 nan 8.290 nan 0.000 0.574 157 R N 0.360 120.858 120.500 -0.004 0.000 2.604 157 R HA 0.581 4.921 4.340 0.000 0.000 0.287 157 R C 0.456 176.653 176.300 -0.173 0.000 0.970 157 R CA -0.832 55.190 56.100 -0.131 0.000 0.946 157 R CB 1.337 31.487 30.300 -0.250 0.000 1.127 157 R HN 0.553 nan 8.270 nan 0.000 0.473 158 R N 0.140 120.518 120.500 -0.204 0.000 2.594 158 R HA 0.150 4.490 4.340 0.000 0.000 0.272 158 R C 0.432 176.558 176.300 -0.289 0.000 1.074 158 R CA -0.097 55.792 56.100 -0.352 0.000 1.105 158 R CB 0.535 30.753 30.300 -0.137 0.000 1.008 158 R HN 0.681 nan 8.270 nan 0.000 0.472 159 G N 1.263 109.817 108.800 -0.409 0.000 2.320 159 G HA2 0.434 4.394 3.960 0.000 0.000 0.300 159 G HA3 0.434 4.394 3.960 0.000 0.000 0.300 159 G C 0.110 175.033 174.900 0.038 0.000 1.126 159 G CA -0.476 44.548 45.100 -0.125 0.000 0.896 159 G HN 0.458 nan 8.290 nan 0.000 0.436 160 V N 0.471 120.379 119.914 -0.010 0.000 5.994 160 V HA 0.816 4.936 4.120 0.000 0.000 0.290 160 V C 1.993 178.068 176.094 -0.031 0.000 1.597 160 V CA 0.320 62.606 62.300 -0.022 0.000 0.696 160 V CB 0.486 32.288 31.823 -0.035 0.000 1.436 160 V HN 0.786 nan 8.190 nan 0.000 0.409 161 A N 0.119 122.925 122.820 -0.023 0.000 2.076 161 A HA -0.165 4.155 4.320 0.000 0.000 0.220 161 A C 1.810 179.389 177.584 -0.009 0.000 1.160 161 A CA 2.398 54.435 52.037 0.000 0.000 0.653 161 A CB -1.442 17.583 19.000 0.041 0.000 0.801 161 A HN 0.933 nan 8.150 nan 0.000 0.455 162 N N -0.213 118.475 118.700 -0.020 0.000 2.443 162 N HA -0.095 4.645 4.740 0.000 0.000 0.184 162 N C 1.446 176.939 175.510 -0.029 0.000 1.037 162 N CA 1.643 54.675 53.050 -0.029 0.000 0.896 162 N CB -0.458 38.001 38.487 -0.046 0.000 0.959 162 N HN 0.419 nan 8.380 nan 0.000 0.442 163 T N -0.871 113.670 114.554 -0.022 0.000 2.759 163 T HA -0.103 4.247 4.350 0.000 0.000 0.269 163 T C 1.882 176.556 174.700 -0.043 0.000 1.042 163 T CA 1.211 63.308 62.100 -0.005 0.000 1.140 163 T CB -0.265 68.628 68.868 0.042 0.000 0.864 163 T HN 0.026 nan 8.240 nan 0.000 0.455 164 V N 1.474 121.330 119.914 -0.097 0.000 2.307 164 V HA -0.106 4.014 4.120 0.000 0.000 0.245 164 V C 2.475 178.471 176.094 -0.164 0.000 1.045 164 V CA 1.446 63.588 62.300 -0.263 0.000 1.024 164 V CB -0.648 31.010 31.823 -0.277 0.000 0.651 164 V HN 0.461 nan 8.190 nan 0.000 0.449 165 L N -0.706 120.500 121.223 -0.029 0.000 2.046 165 L HA -0.176 4.164 4.340 0.000 0.000 0.208 165 L C 2.382 179.305 176.870 0.088 0.000 1.077 165 L CA 1.658 56.563 54.840 0.108 0.000 0.747 165 L CB -0.564 41.518 42.059 0.038 0.000 0.896 165 L HN 0.273 nan 8.230 nan 0.000 0.432 166 I N -0.163 120.417 120.570 0.017 0.000 2.315 166 I HA -0.254 3.916 4.170 0.000 0.000 0.248 166 I C 2.438 178.557 176.117 0.003 0.000 1.117 166 I CA 1.266 62.575 61.300 0.014 0.000 1.404 166 I CB -0.245 37.752 38.000 -0.004 0.000 1.071 166 I HN 0.297 nan 8.210 nan 0.000 0.419 167 E N 0.704 120.886 120.200 -0.031 0.000 2.110 167 E HA -0.287 4.063 4.350 0.000 0.000 0.193 167 E C 2.043 178.608 176.600 -0.060 0.000 0.988 167 E CA 1.203 57.578 56.400 -0.042 0.000 0.804 167 E CB -0.025 29.636 29.700 -0.066 0.000 0.745 167 E HN 0.260 nan 8.360 nan 0.000 0.458 168 K N 1.355 121.709 120.400 -0.076 0.000 2.025 168 K HA -0.112 4.208 4.320 0.000 0.000 0.207 168 K C 1.888 178.472 176.600 -0.026 0.000 1.049 168 K CA 1.111 57.333 56.287 -0.107 0.000 0.933 168 K CB -0.272 32.148 32.500 -0.134 0.000 0.714 168 K HN 0.048 nan 8.250 nan 0.000 0.438 169 L N 0.027 121.296 121.223 0.076 0.000 2.027 169 L HA -0.110 4.230 4.340 0.000 0.000 0.206 169 L C 2.319 179.214 176.870 0.040 0.000 1.074 169 L CA 0.890 55.789 54.840 0.098 0.000 0.745 169 L CB -0.452 41.691 42.059 0.139 0.000 0.898 169 L HN -0.012 nan 8.230 nan 0.000 0.433 170 V N 0.226 120.154 119.914 0.023 0.000 2.515 170 V HA -0.163 3.957 4.120 0.000 0.000 0.250 170 V C 2.604 178.697 176.094 -0.002 0.000 1.058 170 V CA 1.791 64.097 62.300 0.011 0.000 1.064 170 V CB -1.179 30.648 31.823 0.008 0.000 0.675 170 V HN 0.571 nan 8.190 nan 0.000 0.461 171 G N -0.093 108.697 108.800 -0.017 0.000 2.440 171 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 171 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 171 G C 1.774 176.649 174.900 -0.041 0.000 1.154 171 G CA 1.070 46.149 45.100 -0.034 0.000 0.767 171 G HN 0.597 nan 8.290 nan 0.000 0.552 172 A N 1.159 123.953 122.820 -0.044 0.000 1.902 172 A HA 0.265 4.585 4.320 0.000 0.000 0.217 172 A C 2.830 180.408 177.584 -0.010 0.000 1.181 172 A CA 2.284 54.300 52.037 -0.035 0.000 0.623 172 A CB -0.812 18.176 19.000 -0.021 0.000 0.818 172 A HN 0.797 nan 8.150 nan 0.000 0.443 173 A N -0.116 122.705 122.820 0.002 0.000 1.877 173 A HA 0.142 4.462 4.320 0.000 0.000 0.216 173 A C 2.519 180.103 177.584 0.001 0.000 1.186 173 A CA 2.203 54.244 52.037 0.007 0.000 0.620 173 A CB -1.048 17.959 19.000 0.012 0.000 0.822 173 A HN 1.066 nan 8.150 nan 0.000 0.443 174 A N -0.567 122.251 122.820 -0.003 0.000 1.898 174 A HA -0.126 4.194 4.320 0.000 0.000 0.216 174 A C 1.952 179.532 177.584 -0.008 0.000 1.181 174 A CA 2.087 54.121 52.037 -0.005 0.000 0.620 174 A CB -0.487 18.509 19.000 -0.007 0.000 0.819 174 A HN 0.499 nan 8.150 nan 0.000 0.442 175 E N 0.573 120.765 120.200 -0.012 0.000 2.118 175 E HA -0.221 4.129 4.350 0.000 0.000 0.195 175 E C 2.100 178.696 176.600 -0.006 0.000 0.992 175 E CA 1.772 58.164 56.400 -0.013 0.000 0.804 175 E CB -0.263 29.423 29.700 -0.024 0.000 0.741 175 E HN 0.752 nan 8.360 nan 0.000 0.458 176 R N -1.627 118.871 120.500 -0.003 0.000 2.299 176 R HA 0.146 4.486 4.340 0.000 0.000 0.197 176 R C 1.124 177.425 176.300 0.003 0.000 0.971 176 R CA 0.983 57.084 56.100 0.002 0.000 1.030 176 R CB 0.161 30.465 30.300 0.007 0.000 0.932 176 R HN 0.165 nan 8.270 nan 0.000 0.477 177 G N 0.618 109.419 108.800 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 -0.849 174.051 174.900 0.001 0.000 1.003 177 G CA -0.115 44.985 45.100 -0.000 0.000 0.666 177 G HN 0.374 nan 8.290 nan 0.000 0.506 178 D N 1.533 121.935 120.400 0.003 0.000 2.419 178 D HA 0.447 5.087 4.640 0.000 0.000 0.236 178 D C 1.415 177.717 176.300 0.003 0.000 1.165 178 D CA 0.886 54.889 54.000 0.005 0.000 0.882 178 D CB 1.053 41.857 40.800 0.007 0.000 1.201 178 D HN 0.592 nan 8.370 nan 0.000 0.443 179 S N 1.072 116.776 115.700 0.007 0.000 2.589 179 S HA 0.001 4.471 4.470 0.000 0.000 0.265 179 S C 1.199 175.805 174.600 0.010 0.000 1.342 179 S CA -0.761 57.444 58.200 0.007 0.000 1.005 179 S CB 0.652 63.863 63.200 0.018 0.000 0.909 179 S HN 0.426 nan 8.310 nan 0.000 0.555 180 L N 0.917 122.142 121.223 0.004 0.000 2.012 180 L HA -0.084 4.256 4.340 0.000 0.000 0.210 180 L C 1.833 178.735 176.870 0.053 0.000 1.073 180 L CA 2.177 57.023 54.840 0.010 0.000 0.748 180 L CB -1.197 40.838 42.059 -0.040 0.000 0.891 180 L HN 0.772 nan 8.230 nan 0.000 0.431 181 D N -0.172 120.278 120.400 0.083 0.000 2.149 181 D HA -0.164 4.476 4.640 0.000 0.000 0.198 181 D C 2.180 178.500 176.300 0.033 0.000 0.990 181 D CA 1.544 55.596 54.000 0.087 0.000 0.839 181 D CB -0.250 40.606 40.800 0.093 0.000 0.948 181 D HN 0.532 nan 8.370 nan 0.000 0.460 182 A N 0.095 122.930 122.820 0.025 0.000 1.930 182 A HA -0.143 4.177 4.320 0.000 0.000 0.217 182 A C 2.490 180.077 177.584 0.006 0.000 1.175 182 A CA 1.058 53.101 52.037 0.010 0.000 0.627 182 A CB -0.799 18.207 19.000 0.011 0.000 0.815 182 A HN 0.340 nan 8.150 nan 0.000 0.443 183 C N -1.041 118.266 119.300 0.012 0.000 2.446 183 C HA 0.111 4.571 4.460 0.000 0.000 0.277 183 C C 3.304 178.299 174.990 0.008 0.000 1.275 183 C CA 0.676 59.700 59.018 0.010 0.000 1.727 183 C CB -1.244 26.503 27.740 0.011 0.000 2.010 183 C HN 0.699 nan 8.230 nan 0.000 0.486 184 A N 0.754 123.583 122.820 0.014 0.000 1.877 184 A HA -0.206 4.114 4.320 0.000 0.000 0.216 184 A C 1.976 179.536 177.584 -0.040 0.000 1.186 184 A CA 1.773 53.812 52.037 0.003 0.000 0.620 184 A CB -0.606 18.409 19.000 0.025 0.000 0.822 184 A HN 0.688 nan 8.150 nan 0.000 0.443 185 E N -0.724 119.447 120.200 -0.048 0.000 2.085 185 E HA -0.206 4.144 4.350 0.000 0.000 0.194 185 E C 1.947 178.520 176.600 -0.045 0.000 0.994 185 E CA 1.275 57.635 56.400 -0.067 0.000 0.801 185 E CB -0.286 29.381 29.700 -0.055 0.000 0.743 185 E HN 0.505 nan 8.360 nan 0.000 0.453 186 L N 0.705 121.913 121.223 -0.024 0.000 2.012 186 L HA -0.092 4.248 4.340 0.000 0.000 0.210 186 L C 2.190 179.051 176.870 -0.015 0.000 1.073 186 L CA 2.368 57.201 54.840 -0.013 0.000 0.748 186 L CB -0.983 41.076 42.059 0.001 0.000 0.891 186 L HN 0.117 nan 8.230 nan 0.000 0.431 187 G N -0.807 107.985 108.800 -0.013 0.000 2.446 187 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 187 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 187 G C 1.731 176.615 174.900 -0.026 0.000 1.168 187 G CA 0.870 45.962 45.100 -0.013 0.000 0.771 187 G HN 0.426 nan 8.290 nan 0.000 0.551 188 R N 0.216 120.692 120.500 -0.040 0.000 2.081 188 R HA -0.002 4.338 4.340 0.000 0.000 0.235 188 R C 2.541 178.809 176.300 -0.053 0.000 1.131 188 R CA 1.372 57.440 56.100 -0.053 0.000 0.960 188 R CB -0.284 29.962 30.300 -0.090 0.000 0.856 188 R HN 0.349 nan 8.270 nan 0.000 0.436 189 K N 1.314 121.685 120.400 -0.049 0.000 2.026 189 K HA -0.126 4.194 4.320 0.000 0.000 0.208 189 K C 2.084 178.660 176.600 -0.040 0.000 1.048 189 K CA 1.228 57.489 56.287 -0.043 0.000 0.929 189 K CB -0.084 32.396 32.500 -0.033 0.000 0.713 189 K HN 0.099 nan 8.250 nan 0.000 0.439 190 L N 1.120 122.323 121.223 -0.032 0.000 2.079 190 L HA -0.209 4.131 4.340 0.000 0.000 0.210 190 L C 2.369 179.204 176.870 -0.058 0.000 1.081 190 L CA 1.431 56.251 54.840 -0.034 0.000 0.752 190 L CB -0.660 41.389 42.059 -0.016 0.000 0.896 190 L HN 0.363 nan 8.230 nan 0.000 0.433 191 N N 0.414 119.081 118.700 -0.056 0.000 2.223 191 N HA -0.194 4.546 4.740 0.000 0.000 0.185 191 N C 1.435 176.884 175.510 -0.102 0.000 1.016 191 N CA 1.171 54.178 53.050 -0.071 0.000 0.863 191 N CB -0.065 38.393 38.487 -0.048 0.000 0.983 191 N HN 0.211 nan 8.380 nan 0.000 0.429 192 N N 0.053 118.700 118.700 -0.089 0.000 2.521 192 N HA 0.002 4.742 4.740 0.000 0.000 0.188 192 N C 0.329 175.760 175.510 -0.131 0.000 1.146 192 N CA 0.444 53.434 53.050 -0.099 0.000 0.893 192 N CB 0.316 38.758 38.487 -0.074 0.000 0.975 192 N HN 0.547 nan 8.380 nan 0.000 0.451 193 Q N -1.001 118.711 119.800 -0.146 0.000 2.164 193 Q HA 0.263 4.603 4.340 0.000 0.000 0.226 193 Q C 0.283 176.184 176.000 -0.166 0.000 0.813 193 Q CA -0.251 55.495 55.803 -0.094 0.000 0.978 193 Q CB 1.465 30.188 28.738 -0.026 0.000 1.149 193 Q HN 0.091 nan 8.270 nan 0.000 0.489 194 G N 0.104 108.705 108.800 -0.332 0.000 2.415 194 G HA2 0.528 4.488 3.960 0.000 0.000 0.327 194 G HA3 0.528 4.488 3.960 0.000 0.000 0.327 194 G C -1.131 173.487 174.900 -0.471 0.000 1.182 194 G CA -0.220 44.736 45.100 -0.241 0.000 0.924 194 G HN 0.149 nan 8.290 nan 0.000 0.470 195 H N 0.612 119.654 119.070 -0.046 0.000 2.759 195 H HA 0.568 5.124 4.556 0.000 0.000 0.354 195 H C -0.882 174.411 175.328 -0.057 0.000 1.074 195 H CA -0.579 55.433 56.048 -0.061 0.000 1.226 195 H CB 2.373 32.091 29.762 -0.073 0.000 1.648 195 H HN 0.451 nan 8.280 nan 0.000 0.529 196 S N 2.273 117.991 115.700 0.029 0.000 2.595 196 S HA 0.634 5.104 4.470 0.000 0.000 0.281 196 S C -0.639 173.932 174.600 -0.049 0.000 1.117 196 S CA -0.720 57.478 58.200 -0.004 0.000 0.873 196 S CB 2.468 65.654 63.200 -0.023 0.000 1.108 196 S HN 0.588 nan 8.310 nan 0.000 0.477 197 I N 0.731 121.260 120.570 -0.069 0.000 2.775 197 I HA 0.698 4.868 4.170 0.000 0.000 0.295 197 I C -0.753 175.250 176.117 -0.189 0.000 1.287 197 I CA -0.269 60.936 61.300 -0.158 0.000 1.029 197 I CB 1.869 39.745 38.000 -0.206 0.000 1.282 197 I HN 0.814 nan 8.210 nan 0.000 0.426 198 G N 6.073 114.717 108.800 -0.260 0.000 2.533 198 G HA2 0.748 4.708 3.960 0.000 0.000 0.304 198 G HA3 0.748 4.708 3.960 0.000 0.000 0.304 198 G C -1.547 173.123 174.900 -0.383 0.000 1.263 198 G CA -0.617 44.314 45.100 -0.282 0.000 0.964 198 G HN 0.715 nan 8.290 nan 0.000 0.479 199 I N -1.598 118.716 120.570 -0.427 0.000 2.865 199 I HA 0.934 5.104 4.170 0.000 0.000 0.302 199 I C -0.259 175.719 176.117 -0.232 0.000 1.140 199 I CA -1.510 59.591 61.300 -0.332 0.000 1.021 199 I CB 2.358 40.165 38.000 -0.322 0.000 1.233 199 I HN 0.774 nan 8.210 nan 0.000 0.427 200 A N 4.923 127.679 122.820 -0.106 0.000 2.371 200 A HA 0.803 5.123 4.320 0.000 0.000 0.311 200 A C -0.110 177.457 177.584 -0.028 0.000 1.068 200 A CA -0.612 51.392 52.037 -0.054 0.000 0.744 200 A CB 1.333 20.318 19.000 -0.024 0.000 1.239 200 A HN 0.932 nan 8.150 nan 0.000 0.435 201 L N 1.478 122.677 121.223 -0.041 0.000 2.638 201 L HA 0.391 4.731 4.340 0.000 0.000 0.232 201 L C 1.022 177.867 176.870 -0.041 0.000 1.099 201 L CA 0.631 55.429 54.840 -0.071 0.000 0.883 201 L CB 0.609 42.570 42.059 -0.164 0.000 1.136 201 L HN 0.828 nan 8.230 nan 0.000 0.492 202 G N -0.210 108.581 108.800 -0.017 0.000 2.768 202 G HA2 0.603 4.563 3.960 0.000 0.000 0.297 202 G HA3 0.603 4.563 3.960 0.000 0.000 0.297 202 G C -1.186 173.724 174.900 0.016 0.000 1.430 202 G CA -0.081 45.019 45.100 -0.000 0.000 1.030 202 G HN -0.006 nan 8.290 nan 0.000 0.553 203 A N 0.129 122.965 122.820 0.028 0.000 2.296 203 A HA 0.644 4.964 4.320 0.000 0.000 0.264 203 A C 1.274 178.890 177.584 0.053 0.000 1.097 203 A CA 0.185 52.249 52.037 0.046 0.000 0.811 203 A CB -0.297 18.735 19.000 0.054 0.000 1.072 203 A HN 1.740 nan 8.150 nan 0.000 0.495 219 A N 0.643 123.479 122.820 0.026 0.000 2.317 219 A HA 0.259 4.579 4.320 0.000 0.000 0.198 219 A C -0.357 177.246 177.584 0.031 0.000 2.567 219 A CA 0.260 52.315 52.037 0.030 0.000 1.525 219 A CB -0.268 18.755 19.000 0.038 0.000 1.020 219 A HN 0.499 nan 8.150 nan 0.000 0.433 220 D N 0.483 120.900 120.400 0.028 0.000 5.036 220 D HA -0.099 4.541 4.640 0.000 0.000 0.231 220 D C -0.002 176.327 176.300 0.048 0.000 1.396 220 D CA 1.470 55.488 54.000 0.029 0.000 1.180 220 D CB -1.084 39.733 40.800 0.028 0.000 0.614 220 D HN 0.700 nan 8.370 nan 0.000 0.300 221 N N -1.024 117.710 118.700 0.057 0.000 2.800 221 N HA -0.232 4.508 4.740 0.000 0.000 0.250 221 N C 0.021 175.620 175.510 0.148 0.000 1.078 221 N CA 1.810 54.929 53.050 0.116 0.000 0.804 221 N CB -0.390 38.162 38.487 0.109 0.000 1.135 221 N HN 0.813 nan 8.380 nan 0.000 0.565 222 E N 1.041 121.305 120.200 0.107 0.000 2.299 222 E HA 0.614 4.964 4.350 0.000 0.000 0.265 222 E C -0.380 176.288 176.600 0.113 0.000 0.911 222 E CA -0.625 55.845 56.400 0.116 0.000 0.789 222 E CB 1.840 31.586 29.700 0.077 0.000 1.246 222 E HN 0.301 nan 8.360 nan 0.000 0.427 223 M N 0.589 120.274 119.600 0.142 0.000 2.644 223 M HA 0.589 5.069 4.480 0.000 0.000 0.304 223 M C -0.681 175.694 176.300 0.125 0.000 1.215 223 M CA -1.046 54.332 55.300 0.130 0.000 0.871 223 M CB 2.178 34.901 32.600 0.205 0.000 1.740 223 M HN 0.266 nan 8.290 nan 0.000 0.464 224 E N 1.775 122.029 120.200 0.090 0.000 2.089 224 E HA 0.350 4.700 4.350 0.000 0.000 0.284 224 E C -2.105 174.559 176.600 0.108 0.000 1.023 224 E CA -0.250 56.202 56.400 0.087 0.000 0.819 224 E CB 0.608 30.334 29.700 0.043 0.000 1.076 224 E HN 0.549 nan 8.360 nan 0.000 0.396 225 F N 4.287 124.235 119.950 -0.005 0.000 2.411 225 F HA 0.483 5.010 4.527 -0.000 0.000 0.355 225 F C 1.147 176.933 175.800 -0.024 0.000 1.117 225 F CA 0.435 58.425 58.000 -0.017 0.000 1.139 225 F CB 1.022 40.021 39.000 -0.002 0.000 1.120 225 F HN 0.635 nan 8.300 nan 0.000 0.493 226 G N 4.180 112.660 108.800 -0.533 0.000 2.165 226 G HA2 -0.197 3.763 3.960 0.000 0.000 0.226 226 G HA3 -0.197 3.763 3.960 0.000 0.000 0.226 226 G C -0.310 174.489 174.900 -0.168 0.000 1.035 226 G CA -0.044 44.834 45.100 -0.370 0.000 0.744 226 G HN 0.870 nan 8.290 nan 0.000 0.501 227 V N 0.253 120.077 119.914 -0.151 0.000 2.963 227 V HA 0.627 4.747 4.120 0.000 0.000 0.306 227 V C 1.303 177.357 176.094 -0.068 0.000 1.077 227 V CA 0.965 63.220 62.300 -0.075 0.000 1.124 227 V CB 1.323 33.106 31.823 -0.066 0.000 0.987 227 V HN 1.104 nan 8.190 nan 0.000 0.487 228 G N 3.948 112.736 108.800 -0.020 0.000 2.462 228 G HA2 0.461 4.421 3.960 0.000 0.000 0.319 228 G HA3 0.461 4.421 3.960 0.000 0.000 0.319 228 G C 0.288 175.140 174.900 -0.080 0.000 1.171 228 G CA -0.198 44.902 45.100 -0.001 0.000 0.920 228 G HN 1.063 nan 8.290 nan 0.000 0.499 229 I N -2.434 118.029 120.570 -0.179 0.000 3.444 229 I HA 0.196 4.366 4.170 0.000 0.000 0.287 229 I C 0.999 176.743 176.117 -0.620 0.000 1.302 229 I CA 0.196 61.289 61.300 -0.345 0.000 1.368 229 I CB -0.920 36.815 38.000 -0.441 0.000 1.048 229 I HN 0.434 nan 8.210 nan 0.000 0.487 230 H N 0.632 119.417 119.070 -0.475 0.000 2.581 230 H HA 0.590 5.146 4.556 0.000 0.000 0.275 230 H C 1.430 176.459 175.328 -0.498 0.000 1.126 230 H CA 0.296 55.748 56.048 -0.994 0.000 1.097 230 H CB 0.703 30.007 29.762 -0.762 0.000 1.626 230 H HN 0.387 nan 8.280 nan 0.000 0.565 231 G N 0.538 109.269 108.800 -0.116 0.000 2.184 231 G HA2 -0.263 3.697 3.960 0.000 0.000 0.206 231 G HA3 -0.263 3.697 3.960 0.000 0.000 0.206 231 G C -0.038 174.911 174.900 0.082 0.000 0.995 231 G CA -0.439 44.676 45.100 0.025 0.000 0.651 231 G HN 0.341 nan 8.290 nan 0.000 0.511 232 E N 1.758 122.031 120.200 0.122 0.000 2.481 232 E HA 0.370 4.720 4.350 0.000 0.000 0.263 232 E C -1.907 174.745 176.600 0.087 0.000 0.992 232 E CA -0.387 56.111 56.400 0.163 0.000 0.938 232 E CB 0.396 30.224 29.700 0.214 0.000 0.933 232 E HN 0.315 nan 8.360 nan 0.000 0.453 233 P HA 0.063 nan 4.420 nan 0.000 0.270 233 P C 0.029 177.350 177.300 0.035 0.000 1.223 233 P CA 0.028 63.156 63.100 0.047 0.000 0.785 233 P CB 0.766 32.489 31.700 0.039 0.000 0.923 234 G N 0.385 109.205 108.800 0.033 0.000 2.782 234 G HA2 0.264 4.224 3.960 0.000 0.000 0.201 234 G HA3 0.264 4.224 3.960 0.000 0.000 0.201 234 G C 0.960 175.890 174.900 0.050 0.000 1.374 234 G CA -0.702 44.412 45.100 0.023 0.000 1.039 234 G HN 0.386 nan 8.290 nan 0.000 0.576 235 I N 0.371 120.994 120.570 0.088 0.000 2.179 235 I HA 0.040 4.210 4.170 0.000 0.000 0.242 235 I C 0.749 176.929 176.117 0.106 0.000 1.088 235 I CA 1.798 63.168 61.300 0.117 0.000 1.357 235 I CB -0.192 37.946 38.000 0.230 0.000 1.051 235 I HN 0.664 nan 8.210 nan 0.000 0.409 236 D N -1.597 118.886 120.400 0.139 0.000 2.792 236 D HA 0.269 4.909 4.640 0.000 0.000 0.335 236 D C -0.662 175.703 176.300 0.109 0.000 1.353 236 D CA -0.862 53.194 54.000 0.094 0.000 0.839 236 D CB 0.739 41.575 40.800 0.059 0.000 1.396 236 D HN -0.148 nan 8.370 nan 0.000 0.479 237 R N -0.184 120.359 120.500 0.073 0.000 2.460 237 R HA 0.813 5.153 4.340 0.000 0.000 0.303 237 R C -0.125 176.208 176.300 0.055 0.000 0.968 237 R CA -0.883 55.262 56.100 0.075 0.000 0.889 237 R CB 2.154 32.489 30.300 0.057 0.000 1.123 237 R HN 0.659 nan 8.270 nan 0.000 0.455 238 R N 1.126 121.665 120.500 0.064 0.000 2.764 238 R HA 0.532 4.872 4.340 0.000 0.000 0.270 238 R C -3.027 173.311 176.300 0.063 0.000 1.014 238 R CA -2.139 53.979 56.100 0.029 0.000 0.904 238 R CB 1.398 31.674 30.300 -0.040 0.000 1.236 238 R HN 0.285 nan 8.270 nan 0.000 0.466 239 P HA 0.036 nan 4.420 nan 0.000 0.271 239 P C -1.158 176.215 177.300 0.121 0.000 1.216 239 P CA -0.068 63.078 63.100 0.077 0.000 0.776 239 P CB 0.377 32.097 31.700 0.033 0.000 0.881 240 F N 2.664 122.635 119.950 0.034 0.000 2.405 240 F HA 0.314 4.841 4.527 -0.000 0.000 0.355 240 F C 1.298 177.123 175.800 0.042 0.000 1.121 240 F CA 0.098 58.129 58.000 0.051 0.000 1.112 240 F CB 1.388 40.428 39.000 0.066 0.000 1.126 240 F HN 0.319 nan 8.300 nan 0.000 0.481 241 S N 3.527 118.909 115.700 -0.530 0.000 2.517 241 S HA 0.292 4.762 4.470 0.000 0.000 0.228 241 S C 0.234 174.506 174.600 -0.546 0.000 1.060 241 S CA 0.683 58.666 58.200 -0.361 0.000 0.937 241 S CB -0.360 62.712 63.200 -0.213 0.000 0.840 241 S HN 0.827 nan 8.310 nan 0.000 0.546 242 S N -0.300 114.915 115.700 -0.808 0.000 2.615 242 S HA 0.545 5.015 4.470 0.000 0.000 0.269 242 S C 0.150 174.455 174.600 -0.492 0.000 1.161 242 S CA -0.364 57.508 58.200 -0.546 0.000 0.817 242 S CB 0.833 63.916 63.200 -0.196 0.000 1.131 242 S HN 0.274 nan 8.310 nan 0.000 0.467 243 L N 1.189 122.394 121.223 -0.030 0.000 2.017 243 L HA 0.062 4.402 4.340 0.000 0.000 0.208 243 L C 1.748 178.670 176.870 0.087 0.000 1.073 243 L CA 2.271 57.214 54.840 0.171 0.000 0.745 243 L CB -1.102 41.067 42.059 0.183 0.000 0.894 243 L HN 0.824 nan 8.230 nan 0.000 0.432 244 D N -0.888 119.523 120.400 0.020 0.000 2.123 244 D HA -0.255 4.385 4.640 0.000 0.000 0.196 244 D C 2.110 178.413 176.300 0.005 0.000 0.992 244 D CA 1.550 55.556 54.000 0.009 0.000 0.833 244 D CB -0.093 40.698 40.800 -0.016 0.000 0.954 244 D HN 0.539 nan 8.370 nan 0.000 0.455 245 Q N 0.171 119.943 119.800 -0.047 0.000 2.119 245 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 245 Q C 1.847 177.849 176.000 0.004 0.000 0.972 245 Q CA 1.748 57.521 55.803 -0.051 0.000 0.847 245 Q CB -0.233 28.433 28.738 -0.120 0.000 0.903 245 Q HN 0.082 nan 8.270 nan 0.000 0.433 246 T N -0.182 114.388 114.554 0.028 0.000 2.746 246 T HA -0.103 4.247 4.350 0.000 0.000 0.267 246 T C 1.750 176.614 174.700 0.273 0.000 1.039 246 T CA 1.420 63.631 62.100 0.185 0.000 1.142 246 T CB -0.276 68.791 68.868 0.331 0.000 0.866 246 T HN 0.135 nan 8.240 nan 0.000 0.444 247 V N 2.001 122.074 119.914 0.266 0.000 2.407 247 V HA -0.166 3.954 4.120 0.000 0.000 0.248 247 V C 2.311 178.542 176.094 0.227 0.000 1.055 247 V CA 1.657 64.122 62.300 0.275 0.000 1.049 247 V CB -0.567 31.369 31.823 0.189 0.000 0.662 247 V HN 0.419 nan 8.190 nan 0.000 0.455 248 D N -0.050 120.442 120.400 0.152 0.000 2.117 248 D HA -0.155 4.485 4.640 0.000 0.000 0.197 248 D C 2.243 178.662 176.300 0.199 0.000 0.987 248 D CA 1.291 55.378 54.000 0.145 0.000 0.829 248 D CB -0.136 40.703 40.800 0.064 0.000 0.961 248 D HN 0.562 nan 8.370 nan 0.000 0.460 249 E N -0.129 120.176 120.200 0.175 0.000 2.072 249 E HA -0.102 4.248 4.350 0.000 0.000 0.191 249 E C 2.232 179.060 176.600 0.380 0.000 0.985 249 E CA 0.689 57.194 56.400 0.175 0.000 0.801 249 E CB -0.051 29.653 29.700 0.007 0.000 0.750 249 E HN 0.272 nan 8.360 nan 0.000 0.452 250 M N -0.104 119.747 119.600 0.419 0.000 2.086 250 M HA -0.137 4.343 4.480 0.000 0.000 0.261 250 M C 2.188 178.620 176.300 0.221 0.000 1.067 250 M CA 1.333 56.810 55.300 0.296 0.000 1.116 250 M CB -0.294 32.424 32.600 0.197 0.000 1.348 250 M HN 0.103 nan 8.290 nan 0.000 0.407 251 F N 1.660 121.674 119.950 0.107 0.000 2.102 251 F HA -0.256 4.271 4.527 0.000 0.000 0.298 251 F C 1.853 177.677 175.800 0.040 0.000 1.105 251 F CA 1.872 59.906 58.000 0.056 0.000 1.239 251 F CB -0.328 38.696 39.000 0.040 0.000 0.991 251 F HN 0.128 nan 8.300 nan 0.000 0.474 252 D N -0.462 120.025 120.400 0.146 0.000 2.123 252 D HA -0.160 4.480 4.640 0.000 0.000 0.196 252 D C 2.316 178.584 176.300 -0.053 0.000 0.992 252 D CA 1.966 55.980 54.000 0.024 0.000 0.833 252 D CB -0.731 40.124 40.800 0.092 0.000 0.954 252 D HN 0.285 nan 8.370 nan 0.000 0.455 253 T N 0.899 115.474 114.554 0.035 0.000 2.746 253 T HA -0.063 4.287 4.350 0.000 0.000 0.267 253 T C 2.205 176.858 174.700 -0.078 0.000 1.039 253 T CA 0.538 62.657 62.100 0.033 0.000 1.142 253 T CB -0.266 68.708 68.868 0.176 0.000 0.866 253 T HN 0.129 nan 8.240 nan 0.000 0.444 254 L N 0.496 121.629 121.223 -0.149 0.000 2.079 254 L HA -0.071 4.269 4.340 0.000 0.000 0.210 254 L C 2.467 179.139 176.870 -0.331 0.000 1.081 254 L CA 1.141 55.845 54.840 -0.227 0.000 0.752 254 L CB -0.682 41.220 42.059 -0.262 0.000 0.896 254 L HN 0.255 nan 8.230 nan 0.000 0.433 255 L N -0.435 120.539 121.223 -0.415 0.000 2.093 255 L HA -0.137 4.203 4.340 0.000 0.000 0.208 255 L C 2.483 179.234 176.870 -0.198 0.000 1.085 255 L CA 1.162 55.788 54.840 -0.356 0.000 0.755 255 L CB -0.477 41.360 42.059 -0.370 0.000 0.904 255 L HN 0.295 nan 8.230 nan 0.000 0.435 256 V N -4.036 115.796 119.914 -0.136 0.000 3.235 256 V HA 0.095 4.215 4.120 0.000 0.000 0.259 256 V C 1.295 177.359 176.094 -0.050 0.000 1.133 256 V CA 0.980 63.236 62.300 -0.073 0.000 1.128 256 V CB -0.339 31.459 31.823 -0.042 0.000 0.757 256 V HN 0.326 nan 8.190 nan 0.000 0.469 257 N N 1.405 120.069 118.700 -0.060 0.000 2.230 257 N HA 0.249 4.989 4.740 0.000 0.000 0.202 257 N C 1.675 177.174 175.510 -0.019 0.000 1.119 257 N CA 0.858 53.884 53.050 -0.039 0.000 0.851 257 N CB 0.537 38.995 38.487 -0.049 0.000 0.990 257 N HN 0.564 nan 8.380 nan 0.000 0.497 258 G N -0.184 108.595 108.800 -0.034 0.000 2.418 258 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 258 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 258 G C 0.756 175.735 174.900 0.132 0.000 1.158 258 G CA 0.343 45.463 45.100 0.034 0.000 0.771 258 G HN 0.351 nan 8.290 nan 0.000 0.545 259 S N -0.294 115.461 115.700 0.091 0.000 2.537 259 S HA 0.377 4.847 4.470 0.000 0.000 0.286 259 S C -1.115 173.629 174.600 0.239 0.000 1.299 259 S CA -0.382 57.899 58.200 0.135 0.000 1.067 259 S CB 0.244 63.517 63.200 0.122 0.000 0.864 259 S HN 0.321 nan 8.310 nan 0.000 0.494 260 Y N 4.000 124.303 120.300 0.004 0.000 2.376 260 Y HA 0.368 4.918 4.550 0.000 0.000 0.321 260 Y C -1.596 174.246 175.900 -0.096 0.000 1.189 260 Y CA -0.986 57.123 58.100 0.015 0.000 1.069 260 Y CB 0.850 39.304 38.460 -0.011 0.000 1.292 260 Y HN 0.874 nan 8.280 nan 0.000 0.430 261 H N 5.492 124.397 119.070 -0.276 0.000 2.529 261 H HA 0.879 5.435 4.556 0.000 0.000 0.348 261 H C -0.533 174.468 175.328 -0.545 0.000 1.079 261 H CA -0.722 55.130 56.048 -0.325 0.000 1.198 261 H CB 1.355 31.034 29.762 -0.139 0.000 1.521 261 H HN 0.654 nan 8.280 nan 0.000 0.514 262 R N 1.377 121.633 120.500 -0.407 0.000 2.741 262 R HA 0.375 4.715 4.340 0.000 0.000 0.276 262 R C -1.633 174.561 176.300 -0.177 0.000 1.028 262 R CA -0.738 55.155 56.100 -0.346 0.000 0.865 262 R CB 0.119 30.064 30.300 -0.591 0.000 1.268 262 R HN 0.521 nan 8.270 nan 0.000 0.475 263 T N 1.839 116.334 114.554 -0.097 0.000 2.837 263 T HA 0.607 4.957 4.350 0.000 0.000 0.285 263 T C -0.237 174.453 174.700 -0.017 0.000 0.984 263 T CA -0.468 61.611 62.100 -0.036 0.000 1.049 263 T CB 0.474 69.333 68.868 -0.015 0.000 0.947 263 T HN 0.297 nan 8.240 nan 0.000 0.472 264 L N 3.752 124.992 121.223 0.028 0.000 2.406 264 L HA 0.513 4.853 4.340 0.000 0.000 0.272 264 L C 0.328 177.284 176.870 0.144 0.000 0.980 264 L CA -0.970 53.906 54.840 0.061 0.000 0.831 264 L CB 1.845 43.939 42.059 0.060 0.000 1.253 264 L HN 0.423 nan 8.230 nan 0.000 0.406 265 R N 2.875 123.445 120.500 0.116 0.000 2.490 265 R HA 0.609 4.949 4.340 0.000 0.000 0.278 265 R C -0.912 175.627 176.300 0.397 0.000 1.069 265 R CA -0.333 55.878 56.100 0.185 0.000 1.080 265 R CB 1.079 31.415 30.300 0.060 0.000 1.030 265 R HN 0.454 nan 8.270 nan 0.000 0.491 266 F N -1.335 118.846 119.950 0.384 0.000 2.599 266 F HA 0.416 4.943 4.527 0.000 0.000 0.311 266 F C -1.017 175.090 175.800 0.511 0.000 1.076 266 F CA -1.630 56.645 58.000 0.458 0.000 0.937 266 F CB 1.103 40.241 39.000 0.231 0.000 1.282 266 F HN 0.513 nan 8.300 nan 0.000 0.460 267 W N 4.784 126.217 121.300 0.222 0.000 2.388 267 W HA 0.196 4.856 4.660 -0.000 0.000 0.308 267 W C -0.839 175.600 176.519 -0.133 0.000 1.263 267 W CA -0.116 56.994 57.345 -0.391 0.000 1.286 267 W CB 1.014 30.179 29.460 -0.492 0.000 1.294 267 W HN 0.681 nan 8.180 nan 0.000 0.493 268 D N 6.698 126.515 120.400 -0.971 0.000 2.411 268 D HA -0.056 4.584 4.640 0.000 0.000 0.225 268 D C 0.726 176.445 176.300 -0.969 0.000 1.156 268 D CA -0.375 53.191 54.000 -0.723 0.000 0.874 268 D CB 0.371 40.766 40.800 -0.677 0.000 1.034 268 D HN 0.494 nan 8.370 nan 0.000 0.502 269 Y N 2.217 122.292 120.300 -0.374 0.000 2.509 269 Y HA 0.004 4.553 4.550 -0.000 0.000 0.293 269 Y C 1.758 177.671 175.900 0.022 0.000 1.133 269 Y CA 0.551 58.617 58.100 -0.056 0.000 1.283 269 Y CB -0.383 38.228 38.460 0.252 0.000 1.001 269 Y HN 0.314 nan 8.280 nan 0.000 0.555 270 Q N 0.458 120.030 119.800 -0.380 0.000 2.096 270 Q HA -0.096 4.244 4.340 0.000 0.000 0.197 270 Q C 2.009 177.924 176.000 -0.142 0.000 0.964 270 Q CA 1.389 57.094 55.803 -0.163 0.000 0.838 270 Q CB -0.074 28.511 28.738 -0.256 0.000 0.906 270 Q HN 0.663 nan 8.270 nan 0.000 0.444 271 Q N -0.546 119.077 119.800 -0.294 0.000 2.354 271 Q HA 0.080 4.420 4.340 0.000 0.000 0.203 271 Q C 0.498 176.283 176.000 -0.359 0.000 0.933 271 Q CA 0.485 56.116 55.803 -0.286 0.000 0.901 271 Q CB 0.662 29.201 28.738 -0.332 0.000 1.007 271 Q HN 0.485 nan 8.270 nan 0.000 0.495 272 G N 2.133 110.570 108.800 -0.605 0.000 2.298 272 G HA2 -0.242 3.718 3.960 0.000 0.000 0.287 272 G HA3 -0.242 3.718 3.960 0.000 0.000 0.287 272 G C -0.168 174.047 174.900 -1.141 0.000 1.075 272 G CA 0.413 44.950 45.100 -0.937 0.000 0.960 272 G HN 0.378 nan 8.290 nan 0.000 0.502 273 S N -1.887 112.811 115.700 -1.669 0.000 2.565 273 S HA 0.686 5.156 4.470 0.000 0.000 0.269 273 S C -0.581 173.348 174.600 -1.118 0.000 1.153 273 S CA -1.227 56.301 58.200 -1.119 0.000 0.835 273 S CB 1.122 64.024 63.200 -0.497 0.000 1.122 273 S HN 0.678 nan 8.310 nan 0.000 0.462 274 W N 1.005 122.125 121.300 -0.301 0.000 2.238 274 W HA 0.561 5.221 4.660 -0.000 0.000 0.321 274 W C 0.414 176.718 176.519 -0.359 0.000 1.293 274 W CA 0.100 57.329 57.345 -0.192 0.000 1.204 274 W CB 0.641 30.119 29.460 0.031 0.000 1.167 274 W HN 0.491 nan 8.180 nan 0.000 0.553 275 Q N 2.716 122.315 119.800 -0.336 0.000 2.333 275 Q HA 0.205 4.545 4.340 0.000 0.000 0.265 275 Q C -0.550 175.321 176.000 -0.215 0.000 0.989 275 Q CA -0.516 55.005 55.803 -0.471 0.000 0.842 275 Q CB 1.229 29.293 28.738 -1.123 0.000 1.262 275 Q HN 0.394 nan 8.270 nan 0.000 0.451 276 E N 2.289 122.453 120.200 -0.060 0.000 2.105 276 E HA 0.128 4.478 4.350 0.000 0.000 0.285 276 E C -0.670 175.972 176.600 0.070 0.000 1.055 276 E CA -0.143 56.270 56.400 0.022 0.000 0.843 276 E CB 1.089 30.795 29.700 0.009 0.000 1.067 276 E HN 0.432 nan 8.360 nan 0.000 0.398 277 E N 3.417 123.702 120.200 0.142 0.000 2.176 277 E HA 0.126 4.476 4.350 0.000 0.000 0.267 277 E C -0.921 175.727 176.600 0.080 0.000 0.893 277 E CA -0.583 55.916 56.400 0.165 0.000 0.761 277 E CB 1.298 31.194 29.700 0.326 0.000 1.133 277 E HN 0.335 nan 8.360 nan 0.000 0.409 278 Q N 2.388 122.214 119.800 0.044 0.000 2.332 278 Q HA 0.123 4.463 4.340 0.000 0.000 0.263 278 Q C -0.759 175.233 176.000 -0.012 0.000 0.979 278 Q CA 0.286 56.094 55.803 0.008 0.000 0.885 278 Q CB 0.937 29.687 28.738 0.019 0.000 1.218 278 Q HN 0.384 nan 8.270 nan 0.000 0.405 279 Q N 1.461 121.222 119.800 -0.064 0.000 2.372 279 Q HA 0.470 4.810 4.340 0.000 0.000 0.273 279 Q C -1.244 174.645 176.000 -0.185 0.000 1.078 279 Q CA -0.467 55.279 55.803 -0.096 0.000 0.806 279 Q CB 2.637 31.323 28.738 -0.087 0.000 1.332 279 Q HN 0.564 nan 8.270 nan 0.000 0.435 280 T N 2.003 116.438 114.554 -0.198 0.000 2.861 280 T HA 0.520 4.870 4.350 0.000 0.000 0.287 280 T C -0.621 173.946 174.700 -0.223 0.000 1.003 280 T CA -0.752 61.141 62.100 -0.346 0.000 0.977 280 T CB 1.445 70.114 68.868 -0.331 0.000 0.996 280 T HN 0.237 nan 8.240 nan 0.000 0.448 281 K N 2.447 122.724 120.400 -0.206 0.000 2.259 281 K HA 0.539 4.859 4.320 0.000 0.000 0.252 281 K C -0.438 176.152 176.600 -0.017 0.000 0.936 281 K CA -1.177 55.079 56.287 -0.051 0.000 0.810 281 K CB 1.563 34.092 32.500 0.049 0.000 1.143 281 K HN 0.327 nan 8.250 nan 0.000 0.427 282 Q N 2.153 121.975 119.800 0.037 0.000 2.226 282 Q HA 0.390 4.730 4.340 0.000 0.000 0.256 282 Q C -2.280 173.768 176.000 0.080 0.000 0.962 282 Q CA -2.178 53.651 55.803 0.042 0.000 0.887 282 Q CB 1.084 29.838 28.738 0.026 0.000 1.282 282 Q HN 0.440 nan 8.270 nan 0.000 0.449 283 P HA 0.109 nan 4.420 nan 0.000 0.272 283 P C -0.241 176.983 177.300 -0.126 0.000 1.230 283 P CA -0.211 62.848 63.100 -0.067 0.000 0.788 283 P CB 0.759 32.422 31.700 -0.061 0.000 0.949 284 L N 1.749 122.794 121.223 -0.297 0.000 2.456 284 L HA 0.116 4.456 4.340 0.000 0.000 0.272 284 L C 1.153 177.942 176.870 -0.135 0.000 1.189 284 L CA 0.529 55.230 54.840 -0.232 0.000 0.846 284 L CB -0.130 41.726 42.059 -0.338 0.000 1.111 284 L HN 0.474 nan 8.230 nan 0.000 0.475 285 Q N 1.501 121.258 119.800 -0.071 0.000 2.511 285 Q HA 0.338 4.678 4.340 0.000 0.000 0.289 285 Q C -0.923 175.070 176.000 -0.013 0.000 1.021 285 Q CA -0.931 54.849 55.803 -0.039 0.000 0.785 285 Q CB 1.555 30.277 28.738 -0.026 0.000 1.472 285 Q HN 0.443 nan 8.270 nan 0.000 0.411 286 S N -0.479 115.220 115.700 -0.001 0.000 2.642 286 S HA 0.243 4.713 4.470 0.000 0.000 0.308 286 S C 1.183 175.786 174.600 0.004 0.000 1.255 286 S CA 1.917 60.122 58.200 0.008 0.000 1.057 286 S CB -0.579 62.626 63.200 0.009 0.000 0.785 286 S HN 1.195 nan 8.310 nan 0.000 0.500 287 G N 4.077 112.881 108.800 0.006 0.000 2.213 287 G HA2 -0.185 3.775 3.960 0.000 0.000 0.236 287 G HA3 -0.185 3.775 3.960 0.000 0.000 0.236 287 G C -0.260 174.641 174.900 0.003 0.000 0.991 287 G CA 0.113 45.215 45.100 0.003 0.000 0.629 287 G HN 0.706 nan 8.290 nan 0.000 0.517 288 D N 0.980 121.382 120.400 0.003 0.000 2.382 288 D HA 0.516 5.156 4.640 0.000 0.000 0.245 288 D C 0.935 177.237 176.300 0.002 0.000 1.120 288 D CA 0.165 54.166 54.000 0.002 0.000 0.890 288 D CB 0.566 41.366 40.800 -0.001 0.000 1.201 288 D HN 0.430 nan 8.370 nan 0.000 0.433 289 R N 0.577 121.075 120.500 -0.002 0.000 2.460 289 R HA 0.609 4.949 4.340 0.000 0.000 0.303 289 R C -0.422 175.867 176.300 -0.018 0.000 0.968 289 R CA -0.939 55.155 56.100 -0.010 0.000 0.889 289 R CB 1.592 31.884 30.300 -0.012 0.000 1.123 289 R HN 0.267 nan 8.270 nan 0.000 0.455 290 V N -0.151 119.746 119.914 -0.028 0.000 3.078 290 V HA 0.633 4.753 4.120 0.000 0.000 0.311 290 V C -0.332 175.701 176.094 -0.102 0.000 1.138 290 V CA -1.111 61.163 62.300 -0.044 0.000 1.007 290 V CB 2.051 33.870 31.823 -0.006 0.000 1.045 290 V HN 0.624 nan 8.190 nan 0.000 0.432 291 I N 2.394 122.864 120.570 -0.166 0.000 2.359 291 I HA 0.750 4.920 4.170 0.000 0.000 0.294 291 I C 0.471 176.485 176.117 -0.172 0.000 0.987 291 I CA -0.526 60.596 61.300 -0.296 0.000 1.225 291 I CB 1.744 39.400 38.000 -0.572 0.000 1.366 291 I HN 0.981 nan 8.210 nan 0.000 0.466 292 A N 6.982 129.738 122.820 -0.106 0.000 2.318 292 A HA 0.726 5.046 4.320 0.000 0.000 0.324 292 A C -1.075 176.506 177.584 -0.005 0.000 1.170 292 A CA -0.462 51.586 52.037 0.018 0.000 0.810 292 A CB 1.204 20.310 19.000 0.176 0.000 1.198 292 A HN 0.588 nan 8.150 nan 0.000 0.484 293 L N 3.716 124.952 121.223 0.023 0.000 2.319 293 L HA 0.650 4.990 4.340 0.000 0.000 0.281 293 L C -1.208 175.730 176.870 0.113 0.000 1.005 293 L CA -0.254 54.608 54.840 0.036 0.000 0.828 293 L CB 1.599 43.666 42.059 0.013 0.000 1.227 293 L HN 0.339 nan 8.230 nan 0.000 0.415 294 V N 5.218 125.207 119.914 0.125 0.000 2.333 294 V HA 0.464 4.584 4.120 0.000 0.000 0.274 294 V C -0.267 175.921 176.094 0.157 0.000 1.028 294 V CA -0.448 61.944 62.300 0.152 0.000 0.851 294 V CB 1.113 33.004 31.823 0.113 0.000 1.000 294 V HN 0.871 nan 8.190 nan 0.000 0.456 295 N N 3.978 122.800 118.700 0.203 0.000 2.372 295 N HA 0.287 5.027 4.740 0.000 0.000 0.285 295 N C -0.524 175.100 175.510 0.189 0.000 1.008 295 N CA -0.515 52.660 53.050 0.209 0.000 0.880 295 N CB 1.332 39.940 38.487 0.201 0.000 1.239 295 N HN 0.580 nan 8.380 nan 0.000 0.484 296 N N 3.424 122.195 118.700 0.119 0.000 2.470 296 N HA 0.116 4.856 4.740 0.000 0.000 0.268 296 N C 0.516 176.083 175.510 0.096 0.000 1.136 296 N CA 0.045 53.155 53.050 0.101 0.000 0.961 296 N CB 0.511 39.009 38.487 0.018 0.000 1.067 296 N HN 0.638 nan 8.380 nan 0.000 0.468 297 L N 2.179 123.468 121.223 0.109 0.000 2.554 297 L HA 0.238 4.578 4.340 0.000 0.000 0.226 297 L C 1.498 178.409 176.870 0.069 0.000 1.137 297 L CA 0.635 55.522 54.840 0.078 0.000 0.863 297 L CB -0.186 41.905 42.059 0.053 0.000 0.985 297 L HN 0.856 nan 8.230 nan 0.000 0.451 298 G N -1.119 107.715 108.800 0.058 0.000 4.203 298 G HA2 -0.010 3.950 3.960 0.000 0.000 0.197 298 G HA3 -0.010 3.950 3.960 0.000 0.000 0.197 298 G C 0.524 175.439 174.900 0.026 0.000 1.112 298 G CA 0.202 45.326 45.100 0.039 0.000 0.856 298 G HN 0.141 nan 8.290 nan 0.000 0.317 299 A N 0.948 123.788 122.820 0.034 0.000 2.616 299 A HA 0.671 4.991 4.320 0.000 0.000 0.294 299 A C 0.348 177.948 177.584 0.027 0.000 1.091 299 A CA 0.623 52.673 52.037 0.022 0.000 0.971 299 A CB 0.191 19.201 19.000 0.018 0.000 1.222 299 A HN 0.301 nan 8.150 nan 0.000 0.521 300 T N 3.152 117.730 114.554 0.041 0.000 2.767 300 T HA 0.471 4.821 4.350 0.000 0.000 0.288 300 T C -2.722 171.984 174.700 0.009 0.000 0.963 300 T CA -0.906 61.220 62.100 0.042 0.000 1.019 300 T CB 1.188 70.112 68.868 0.093 0.000 0.923 300 T HN 0.133 nan 8.240 nan 0.000 0.468 301 P HA 0.104 nan 4.420 nan 0.000 0.268 301 P C 0.918 178.206 177.300 -0.019 0.000 1.205 301 P CA -0.532 62.568 63.100 -0.000 0.000 0.771 301 P CB 0.526 32.234 31.700 0.013 0.000 0.858 302 L N 3.615 124.825 121.223 -0.021 0.000 2.043 302 L HA -0.260 4.080 4.340 0.000 0.000 0.212 302 L C 2.130 178.998 176.870 -0.003 0.000 1.075 302 L CA 2.574 57.379 54.840 -0.059 0.000 0.752 302 L CB -1.472 40.576 42.059 -0.017 0.000 0.891 302 L HN 0.453 nan 8.230 nan 0.000 0.432 303 S N -1.137 114.616 115.700 0.088 0.000 2.372 303 S HA -0.309 4.161 4.470 0.000 0.000 0.227 303 S C 1.845 176.503 174.600 0.096 0.000 1.044 303 S CA 1.693 59.980 58.200 0.146 0.000 1.050 303 S CB -0.927 62.328 63.200 0.091 0.000 0.901 303 S HN 0.672 nan 8.310 nan 0.000 0.447 304 E N 1.193 121.405 120.200 0.020 0.000 2.106 304 E HA 0.011 4.361 4.350 0.000 0.000 0.192 304 E C 2.118 178.650 176.600 -0.114 0.000 0.984 304 E CA 1.130 57.514 56.400 -0.027 0.000 0.806 304 E CB -0.356 29.323 29.700 -0.036 0.000 0.750 304 E HN 0.525 nan 8.360 nan 0.000 0.458 305 L N -0.179 120.946 121.223 -0.164 0.000 2.131 305 L HA -0.197 4.144 4.340 0.000 0.000 0.210 305 L C 2.131 178.905 176.870 -0.160 0.000 1.092 305 L CA 1.196 55.887 54.840 -0.248 0.000 0.759 305 L CB -0.479 41.412 42.059 -0.281 0.000 0.903 305 L HN 0.234 nan 8.230 nan 0.000 0.435 306 Y N 0.027 120.321 120.300 -0.009 0.000 2.242 306 Y HA -0.146 4.404 4.550 0.000 0.000 0.291 306 Y C 2.618 178.550 175.900 0.054 0.000 1.137 306 Y CA 0.823 58.950 58.100 0.045 0.000 1.181 306 Y CB -0.446 38.032 38.460 0.029 0.000 0.989 306 Y HN 0.161 nan 8.280 nan 0.000 0.527 307 G N -0.716 108.171 108.800 0.145 0.000 2.408 307 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 307 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 307 G C 1.714 176.630 174.900 0.026 0.000 1.150 307 G CA 1.112 46.256 45.100 0.074 0.000 0.776 307 G HN 0.247 nan 8.290 nan 0.000 0.542 308 V N -0.181 119.706 119.914 -0.045 0.000 2.295 308 V HA -0.203 3.917 4.120 0.000 0.000 0.246 308 V C 2.280 178.386 176.094 0.021 0.000 1.049 308 V CA 1.785 64.030 62.300 -0.091 0.000 1.024 308 V CB -0.652 30.965 31.823 -0.342 0.000 0.648 308 V HN 0.468 nan 8.190 nan 0.000 0.447 309 Y N 1.615 121.893 120.300 -0.037 0.000 2.207 309 Y HA -0.280 4.270 4.550 -0.000 0.000 0.287 309 Y C 2.465 178.373 175.900 0.013 0.000 1.156 309 Y CA 2.104 60.209 58.100 0.010 0.000 1.182 309 Y CB -0.479 38.017 38.460 0.060 0.000 0.979 309 Y HN 0.411 nan 8.280 nan 0.000 0.521 310 N N 0.067 118.787 118.700 0.033 0.000 2.069 310 N HA -0.231 4.509 4.740 0.000 0.000 0.191 310 N C 1.982 177.407 175.510 -0.141 0.000 1.031 310 N CA 1.591 54.607 53.050 -0.058 0.000 0.852 310 N CB -0.278 38.219 38.487 0.018 0.000 1.018 310 N HN 0.174 nan 8.380 nan 0.000 0.423 311 R N 0.073 120.511 120.500 -0.103 0.000 2.092 311 R HA 0.034 4.374 4.340 0.000 0.000 0.231 311 R C 2.015 178.192 176.300 -0.205 0.000 1.119 311 R CA 0.817 56.843 56.100 -0.123 0.000 0.970 311 R CB -0.989 29.273 30.300 -0.064 0.000 0.864 311 R HN 0.380 nan 8.270 nan 0.000 0.440 312 L N 0.645 121.741 121.223 -0.212 0.000 2.042 312 L HA -0.164 4.176 4.340 0.000 0.000 0.210 312 L C 2.090 178.731 176.870 -0.381 0.000 1.076 312 L CA 2.681 57.361 54.840 -0.265 0.000 0.749 312 L CB -1.185 40.791 42.059 -0.137 0.000 0.893 312 L HN 0.527 nan 8.230 nan 0.000 0.432 313 T N -4.960 109.314 114.554 -0.466 0.000 2.720 313 T HA -0.197 4.153 4.350 0.000 0.000 0.268 313 T C 1.804 176.336 174.700 -0.280 0.000 1.037 313 T CA 1.875 63.737 62.100 -0.397 0.000 1.144 313 T CB -1.215 67.400 68.868 -0.421 0.000 0.864 313 T HN 0.394 nan 8.240 nan 0.000 0.444 314 T N 1.725 116.124 114.554 -0.259 0.000 2.708 314 T HA -0.051 4.299 4.350 0.000 0.000 0.266 314 T C 2.256 176.794 174.700 -0.271 0.000 1.037 314 T CA 1.059 63.032 62.100 -0.211 0.000 1.146 314 T CB -0.208 68.558 68.868 -0.170 0.000 0.865 314 T HN 0.261 nan 8.240 nan 0.000 0.435 315 R N 0.666 120.911 120.500 -0.425 0.000 2.081 315 R HA 0.034 4.374 4.340 0.000 0.000 0.235 315 R C 2.741 178.639 176.300 -0.671 0.000 1.131 315 R CA 0.738 56.422 56.100 -0.693 0.000 0.960 315 R CB -1.563 28.010 30.300 -1.211 0.000 0.856 315 R HN 0.415 nan 8.270 nan 0.000 0.436 316 C N 0.669 119.657 119.300 -0.520 0.000 2.432 316 C HA -0.114 4.346 4.460 0.000 0.000 0.277 316 C C 2.832 177.774 174.990 -0.080 0.000 1.249 316 C CA 0.884 59.810 59.018 -0.153 0.000 1.725 316 C CB -0.830 26.856 27.740 -0.089 0.000 2.028 316 C HN 0.556 nan 8.230 nan 0.000 0.477 317 Q N 0.257 119.984 119.800 -0.121 0.000 2.096 317 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 317 Q C 2.158 178.125 176.000 -0.055 0.000 0.982 317 Q CA 1.784 57.541 55.803 -0.076 0.000 0.850 317 Q CB -0.158 28.529 28.738 -0.086 0.000 0.901 317 Q HN 0.707 nan 8.270 nan 0.000 0.422 318 Q N -0.627 119.127 119.800 -0.077 0.000 2.119 318 Q HA -0.073 4.267 4.340 0.000 0.000 0.201 318 Q C 1.766 177.770 176.000 0.007 0.000 0.972 318 Q CA 1.212 56.990 55.803 -0.041 0.000 0.847 318 Q CB -0.021 28.682 28.738 -0.059 0.000 0.903 318 Q HN 0.453 nan 8.270 nan 0.000 0.433 319 A N -0.046 122.801 122.820 0.046 0.000 2.238 319 A HA 0.302 4.622 4.320 0.000 0.000 0.208 319 A C 1.445 179.069 177.584 0.068 0.000 1.177 319 A CA 0.710 52.813 52.037 0.110 0.000 0.804 319 A CB -0.270 18.905 19.000 0.291 0.000 0.823 319 A HN 0.450 nan 8.150 nan 0.000 0.482 320 G N -1.120 107.702 108.800 0.037 0.000 2.136 320 G HA2 -0.199 3.761 3.960 0.000 0.000 0.242 320 G HA3 -0.199 3.761 3.960 0.000 0.000 0.242 320 G C -0.010 174.905 174.900 0.025 0.000 0.989 320 G CA 0.283 45.396 45.100 0.022 0.000 0.682 320 G HN 0.434 nan 8.290 nan 0.000 0.522 321 L N 1.157 122.406 121.223 0.042 0.000 2.292 321 L HA 0.495 4.835 4.340 0.000 0.000 0.284 321 L C 0.342 177.221 176.870 0.015 0.000 1.065 321 L CA -0.383 54.482 54.840 0.040 0.000 0.806 321 L CB 1.537 43.650 42.059 0.090 0.000 1.175 321 L HN 0.077 nan 8.230 nan 0.000 0.431 322 T N 4.425 118.982 114.554 0.006 0.000 2.743 322 T HA 0.466 4.816 4.350 0.000 0.000 0.292 322 T C 0.185 174.881 174.700 -0.007 0.000 0.972 322 T CA -0.286 61.812 62.100 -0.005 0.000 0.967 322 T CB 0.660 69.524 68.868 -0.006 0.000 0.926 322 T HN 0.279 nan 8.240 nan 0.000 0.459 323 I N 3.818 124.384 120.570 -0.007 0.000 2.322 323 I HA 0.155 4.325 4.170 0.000 0.000 0.292 323 I C 1.389 177.503 176.117 -0.006 0.000 1.060 323 I CA -0.287 61.014 61.300 0.001 0.000 1.309 323 I CB 0.936 38.956 38.000 0.033 0.000 1.415 323 I HN 0.646 nan 8.210 nan 0.000 0.492 324 E N 5.705 125.881 120.200 -0.041 0.000 2.216 324 E HA 0.149 4.499 4.350 0.000 0.000 0.192 324 E C 0.346 176.900 176.600 -0.077 0.000 0.973 324 E CA 0.590 56.960 56.400 -0.050 0.000 0.851 324 E CB 0.498 30.161 29.700 -0.061 0.000 0.804 324 E HN 0.501 nan 8.360 nan 0.000 0.477 325 R N 0.736 121.146 120.500 -0.150 0.000 2.739 325 R HA 0.382 4.722 4.340 0.000 0.000 0.271 325 R C -0.662 175.513 176.300 -0.209 0.000 1.010 325 R CA -0.700 55.277 56.100 -0.206 0.000 0.897 325 R CB 1.423 31.440 30.300 -0.473 0.000 1.236 325 R HN 0.148 nan 8.270 nan 0.000 0.466 326 N N -0.440 118.163 118.700 -0.161 0.000 2.525 326 N HA 0.621 5.361 4.740 0.000 0.000 0.270 326 N C -1.627 173.817 175.510 -0.110 0.000 1.321 326 N CA -0.875 52.083 53.050 -0.155 0.000 0.797 326 N CB 1.474 39.830 38.487 -0.218 0.000 1.529 326 N HN 0.297 nan 8.380 nan 0.000 0.491 327 L N 0.610 121.780 121.223 -0.089 0.000 2.409 327 L HA 0.649 4.989 4.340 0.000 0.000 0.272 327 L C -1.654 175.217 176.870 0.001 0.000 0.980 327 L CA -0.632 54.194 54.840 -0.023 0.000 0.826 327 L CB 1.474 43.490 42.059 -0.073 0.000 1.268 327 L HN 0.769 nan 8.230 nan 0.000 0.407 328 I N 4.438 125.048 120.570 0.067 0.000 2.468 328 I HA 0.823 4.993 4.170 0.000 0.000 0.285 328 I C 0.269 176.460 176.117 0.122 0.000 1.039 328 I CA -0.265 61.030 61.300 -0.009 0.000 1.074 328 I CB 1.666 39.474 38.000 -0.319 0.000 1.228 328 I HN 0.719 nan 8.210 nan 0.000 0.436 329 G N 4.136 113.029 108.800 0.156 0.000 2.344 329 G HA2 0.473 4.433 3.960 0.000 0.000 0.282 329 G HA3 0.473 4.433 3.960 0.000 0.000 0.282 329 G C -1.842 172.937 174.900 -0.201 0.000 1.281 329 G CA -0.205 44.852 45.100 -0.071 0.000 0.877 329 G HN 0.677 nan 8.290 nan 0.000 0.494 330 A N -0.266 122.282 122.820 -0.452 0.000 2.506 330 A HA 0.717 5.037 4.320 0.000 0.000 0.320 330 A C -0.120 177.175 177.584 -0.481 0.000 1.424 330 A CA -0.279 51.574 52.037 -0.307 0.000 1.044 330 A CB -0.345 18.543 19.000 -0.187 0.000 1.140 330 A HN 0.755 nan 8.150 nan 0.000 0.538 331 Y N 0.690 121.060 120.300 0.117 0.000 2.483 331 Y HA 0.231 4.781 4.550 -0.000 0.000 0.258 331 Y C 0.897 176.916 175.900 0.198 0.000 1.083 331 Y CA -0.093 58.129 58.100 0.203 0.000 1.283 331 Y CB 1.162 39.757 38.460 0.225 0.000 1.178 331 Y HN 0.629 nan 8.280 nan 0.000 0.515 332 C N 2.338 121.774 119.300 0.226 0.000 3.027 332 C HA 0.541 5.001 4.460 0.000 0.000 0.350 332 C C 0.138 175.187 174.990 0.099 0.000 1.042 332 C CA -0.400 58.698 59.018 0.133 0.000 1.350 332 C CB -1.159 26.626 27.740 0.075 0.000 1.809 332 C HN 0.444 nan 8.230 nan 0.000 0.513 333 T N 1.206 115.839 114.554 0.131 0.000 2.893 333 T HA 0.707 5.057 4.350 0.000 0.000 0.279 333 T C 0.059 174.896 174.700 0.229 0.000 0.991 333 T CA -0.539 61.640 62.100 0.132 0.000 0.950 333 T CB 1.683 70.604 68.868 0.088 0.000 1.223 333 T HN 0.767 nan 8.240 nan 0.000 0.585 334 S N 0.620 116.435 115.700 0.192 0.000 2.216 334 S HA 0.487 4.957 4.470 0.000 0.000 0.156 334 S C 0.449 175.201 174.600 0.254 0.000 1.665 334 S CA -0.713 57.651 58.200 0.274 0.000 1.262 334 S CB -1.568 61.713 63.200 0.135 0.000 1.207 334 S HN 0.839 nan 8.310 nan 0.000 0.427 335 L N 1.395 122.728 121.223 0.183 0.000 5.704 335 L HA -0.318 4.022 4.340 0.000 0.000 0.053 335 L C 0.881 177.778 176.870 0.045 0.000 2.571 335 L CA 1.873 56.740 54.840 0.046 0.000 1.641 335 L CB -0.729 41.319 42.059 -0.019 0.000 2.792 335 L HN 0.673 nan 8.230 nan 0.000 0.961 336 D N -0.203 120.219 120.400 0.036 0.000 2.525 336 D HA 0.193 4.833 4.640 0.000 0.000 0.229 336 D C 0.484 176.808 176.300 0.040 0.000 1.202 336 D CA -0.149 53.867 54.000 0.027 0.000 0.828 336 D CB 0.035 40.840 40.800 0.008 0.000 1.008 336 D HN 0.455 nan 8.370 nan 0.000 0.493 337 M N 0.882 120.520 119.600 0.063 0.000 2.250 337 M HA 0.046 4.526 4.480 0.000 0.000 0.337 337 M C -0.687 175.638 176.300 0.043 0.000 1.161 337 M CA 0.657 55.991 55.300 0.056 0.000 1.088 337 M CB 0.555 33.195 32.600 0.067 0.000 1.639 337 M HN -0.165 nan 8.290 nan 0.000 0.447 338 T N 4.672 119.244 114.554 0.030 0.000 2.738 338 T HA 0.692 5.042 4.350 0.000 0.000 0.298 338 T C 0.058 174.778 174.700 0.033 0.000 0.962 338 T CA 0.053 62.170 62.100 0.029 0.000 0.972 338 T CB 0.760 69.631 68.868 0.005 0.000 0.928 338 T HN 0.943 nan 8.240 nan 0.000 0.474 339 G N 2.517 111.364 108.800 0.079 0.000 2.315 339 G HA2 0.518 4.478 3.960 0.000 0.000 0.294 339 G HA3 0.518 4.478 3.960 0.000 0.000 0.294 339 G C -1.994 173.018 174.900 0.187 0.000 1.300 339 G CA -0.872 44.269 45.100 0.069 0.000 0.843 339 G HN 0.724 nan 8.290 nan 0.000 0.527 340 F N -1.166 118.797 119.950 0.021 0.000 2.713 340 F HA 0.886 5.413 4.527 0.000 0.000 0.311 340 F C -0.265 175.547 175.800 0.020 0.000 1.141 340 F CA -0.682 57.334 58.000 0.026 0.000 0.939 340 F CB 1.467 40.491 39.000 0.040 0.000 1.325 340 F HN 1.141 nan 8.300 nan 0.000 0.453 341 S N 0.881 116.690 115.700 0.182 0.000 2.634 341 S HA 0.874 5.344 4.470 0.000 0.000 0.296 341 S C -1.300 173.435 174.600 0.224 0.000 1.104 341 S CA -0.769 57.471 58.200 0.067 0.000 0.920 341 S CB 2.005 65.211 63.200 0.010 0.000 1.111 341 S HN 0.775 nan 8.310 nan 0.000 0.493 342 I N 1.359 122.021 120.570 0.152 0.000 2.465 342 I HA 0.452 4.622 4.170 0.000 0.000 0.291 342 I C -0.602 175.577 176.117 0.102 0.000 1.014 342 I CA -0.353 61.053 61.300 0.176 0.000 1.093 342 I CB 2.418 40.550 38.000 0.220 0.000 1.267 342 I HN 0.663 nan 8.210 nan 0.000 0.431 343 T N 6.999 121.610 114.554 0.095 0.000 2.848 343 T HA 0.623 4.973 4.350 0.000 0.000 0.285 343 T C -0.538 174.199 174.700 0.061 0.000 0.995 343 T CA -0.495 61.642 62.100 0.060 0.000 0.970 343 T CB 1.353 70.240 68.868 0.032 0.000 0.976 343 T HN 0.263 nan 8.240 nan 0.000 0.441 344 L N 3.736 125.002 121.223 0.072 0.000 2.356 344 L HA 0.644 4.984 4.340 0.000 0.000 0.277 344 L C -1.151 175.767 176.870 0.080 0.000 0.996 344 L CA -1.102 53.778 54.840 0.066 0.000 0.822 344 L CB 1.824 43.926 42.059 0.071 0.000 1.256 344 L HN 0.375 nan 8.230 nan 0.000 0.413 345 L N 4.334 125.565 121.223 0.013 0.000 2.325 345 L HA 0.437 4.777 4.340 0.000 0.000 0.281 345 L C -0.144 176.722 176.870 -0.007 0.000 1.004 345 L CA -0.279 54.561 54.840 -0.001 0.000 0.823 345 L CB 1.444 43.466 42.059 -0.063 0.000 1.236 345 L HN 0.467 nan 8.230 nan 0.000 0.415 346 K N 4.638 125.057 120.400 0.032 0.000 2.350 346 K HA 0.564 4.884 4.320 0.000 0.000 0.279 346 K C -0.810 175.786 176.600 -0.006 0.000 1.027 346 K CA -0.261 56.037 56.287 0.018 0.000 0.969 346 K CB 0.638 33.164 32.500 0.044 0.000 0.954 346 K HN 0.624 nan 8.250 nan 0.000 0.474 347 V N 0.098 120.003 119.914 -0.016 0.000 3.181 347 V HA 0.597 4.717 4.120 0.000 0.000 0.308 347 V C -1.236 174.855 176.094 -0.005 0.000 1.214 347 V CA -0.940 61.351 62.300 -0.015 0.000 1.053 347 V CB 1.895 33.696 31.823 -0.037 0.000 1.069 347 V HN 0.990 nan 8.190 nan 0.000 0.441 348 D N -0.998 119.405 120.400 0.005 0.000 2.727 348 D HA 0.446 5.086 4.640 0.000 0.000 0.264 348 D C 0.270 176.580 176.300 0.018 0.000 1.101 348 D CA -0.373 53.633 54.000 0.009 0.000 1.122 348 D CB 0.644 41.450 40.800 0.010 0.000 1.390 348 D HN 0.353 nan 8.370 nan 0.000 0.606 349 D N -0.646 119.765 120.400 0.020 0.000 2.117 349 D HA -0.105 4.535 4.640 0.000 0.000 0.197 349 D C 1.511 177.834 176.300 0.039 0.000 0.987 349 D CA 1.325 55.342 54.000 0.028 0.000 0.829 349 D CB -0.016 40.798 40.800 0.023 0.000 0.961 349 D HN 0.424 nan 8.370 nan 0.000 0.460 350 E N -0.234 119.987 120.200 0.035 0.000 2.077 350 E HA -0.092 4.258 4.350 0.000 0.000 0.193 350 E C 2.132 178.767 176.600 0.057 0.000 0.989 350 E CA 1.155 57.579 56.400 0.041 0.000 0.800 350 E CB -0.501 29.217 29.700 0.030 0.000 0.746 350 E HN 0.164 nan 8.360 nan 0.000 0.452 351 T N 0.695 115.282 114.554 0.055 0.000 2.821 351 T HA -0.030 4.320 4.350 0.000 0.000 0.267 351 T C 1.802 176.576 174.700 0.124 0.000 1.046 351 T CA 0.681 62.828 62.100 0.077 0.000 1.139 351 T CB -0.172 68.725 68.868 0.048 0.000 0.871 351 T HN 0.055 nan 8.240 nan 0.000 0.454 352 L N 0.661 121.944 121.223 0.099 0.000 2.141 352 L HA -0.018 4.322 4.340 0.000 0.000 0.209 352 L C 2.939 179.920 176.870 0.185 0.000 1.094 352 L CA 0.925 55.849 54.840 0.140 0.000 0.763 352 L CB -0.535 41.567 42.059 0.072 0.000 0.908 352 L HN 0.234 nan 8.230 nan 0.000 0.437 353 A N 0.019 122.915 122.820 0.127 0.000 1.930 353 A HA -0.126 4.194 4.320 0.000 0.000 0.217 353 A C 2.229 179.892 177.584 0.132 0.000 1.175 353 A CA 1.158 53.263 52.037 0.113 0.000 0.627 353 A CB -0.537 18.508 19.000 0.075 0.000 0.815 353 A HN 0.346 nan 8.150 nan 0.000 0.443 354 L N -1.721 119.585 121.223 0.139 0.000 2.083 354 L HA -0.198 4.142 4.340 0.000 0.000 0.209 354 L C 2.614 179.598 176.870 0.191 0.000 1.083 354 L CA 1.331 56.249 54.840 0.131 0.000 0.752 354 L CB -0.500 41.627 42.059 0.114 0.000 0.899 354 L HN 0.777 nan 8.230 nan 0.000 0.433 355 W N 1.693 123.046 121.300 0.089 0.000 2.355 355 W HA -0.227 4.433 4.660 -0.000 0.000 0.309 355 W C 1.627 178.316 176.519 0.283 0.000 1.206 355 W CA 1.626 59.066 57.345 0.158 0.000 1.284 355 W CB -0.028 29.483 29.460 0.084 0.000 1.145 355 W HN 0.244 nan 8.180 nan 0.000 0.502 356 D N 0.690 121.244 120.400 0.257 0.000 2.347 356 D HA 0.055 4.695 4.640 0.000 0.000 0.215 356 D C 0.971 177.392 176.300 0.202 0.000 0.976 356 D CA 0.704 54.808 54.000 0.172 0.000 0.884 356 D CB -0.387 40.493 40.800 0.134 0.000 0.915 356 D HN -0.041 nan 8.370 nan 0.000 0.526 357 A N 1.661 124.558 122.820 0.128 0.000 2.448 357 A HA 0.291 4.611 4.320 0.000 0.000 0.239 357 A C -2.197 175.369 177.584 -0.030 0.000 1.080 357 A CA -0.870 51.198 52.037 0.051 0.000 0.779 357 A CB -0.253 18.754 19.000 0.012 0.000 1.026 357 A HN -0.068 nan 8.150 nan 0.000 0.499 358 P HA 0.233 nan 4.420 nan 0.000 0.266 358 P C -0.689 176.323 177.300 -0.479 0.000 1.195 358 P CA 0.236 63.199 63.100 -0.228 0.000 0.768 358 P CB 0.617 32.287 31.700 -0.050 0.000 0.838 359 V N 4.524 123.897 119.914 -0.902 0.000 2.808 359 V HA 0.433 4.553 4.120 0.000 0.000 0.308 359 V C -1.495 173.981 176.094 -1.029 0.000 1.099 359 V CA -0.452 61.327 62.300 -0.867 0.000 0.920 359 V CB 1.789 32.994 31.823 -1.030 0.000 1.014 359 V HN 0.554 nan 8.190 nan 0.000 0.425 360 H N 4.773 123.694 119.070 -0.248 0.000 2.974 360 H HA 0.518 5.074 4.556 -0.000 0.000 0.285 360 H C -0.334 174.919 175.328 -0.125 0.000 1.227 360 H CA 0.137 56.090 56.048 -0.159 0.000 1.569 360 H CB 1.601 31.303 29.762 -0.099 0.000 1.648 360 H HN 0.874 nan 8.280 nan 0.000 0.521 361 T N -1.056 113.460 114.554 -0.065 0.000 2.865 361 T HA 0.311 4.661 4.350 0.000 0.000 0.294 361 T C -2.114 172.529 174.700 -0.096 0.000 1.119 361 T CA -2.153 59.904 62.100 -0.072 0.000 1.007 361 T CB 2.747 71.586 68.868 -0.050 0.000 1.225 361 T HN -0.049 nan 8.240 nan 0.000 0.515 362 P HA -0.024 nan 4.420 nan 0.000 0.216 362 P C 1.357 178.597 177.300 -0.100 0.000 1.153 362 P CA 1.693 64.632 63.100 -0.268 0.000 0.858 362 P CB -0.152 31.190 31.700 -0.596 0.000 0.789 363 A N -2.027 120.732 122.820 -0.101 0.000 2.044 363 A HA 0.198 4.518 4.320 0.000 0.000 0.213 363 A C 0.929 178.630 177.584 0.194 0.000 1.169 363 A CA 0.514 52.568 52.037 0.029 0.000 0.724 363 A CB -0.277 18.675 19.000 -0.080 0.000 0.840 363 A HN 0.100 nan 8.150 nan 0.000 0.463 364 L N 0.146 121.421 121.223 0.086 0.000 2.381 364 L HA 0.457 4.797 4.340 0.000 0.000 0.274 364 L C -1.096 175.627 176.870 -0.246 0.000 0.988 364 L CA -0.532 54.279 54.840 -0.047 0.000 0.824 364 L CB 1.958 43.855 42.059 -0.270 0.000 1.263 364 L HN 0.300 nan 8.230 nan 0.000 0.410 365 N N 3.458 122.072 118.700 -0.143 0.000 2.500 365 N HA 0.624 5.364 4.740 0.000 0.000 0.291 365 N C -1.870 173.666 175.510 0.043 0.000 1.092 365 N CA -0.480 52.483 53.050 -0.146 0.000 0.890 365 N CB 1.369 39.893 38.487 0.062 0.000 1.466 365 N HN 0.492 nan 8.380 nan 0.000 0.507 366 W N 2.047 123.199 121.300 -0.247 0.000 3.464 366 W HA 0.548 5.208 4.660 0.000 0.000 0.292 366 W C -0.766 175.619 176.519 -0.224 0.000 1.262 366 W CA -1.314 55.932 57.345 -0.165 0.000 1.202 366 W CB 0.474 29.848 29.460 -0.145 0.000 1.334 366 W HN 0.392 nan 8.180 nan 0.000 0.561 367 G N 1.653 110.574 108.800 0.202 0.000 4.044 367 G HA2 0.498 4.458 3.960 0.000 0.000 0.297 367 G HA3 0.498 4.458 3.960 0.000 0.000 0.297 367 G C -0.513 174.487 174.900 0.167 0.000 1.101 367 G CA -0.014 45.181 45.100 0.159 0.000 0.884 367 G HN 0.704 nan 8.290 nan 0.000 0.538 368 K N 0.000 120.538 120.400 0.230 0.000 2.780 368 K HA 0.000 4.320 4.320 0.000 0.000 0.191 368 K CA 0.000 56.367 56.287 0.133 0.000 0.838 368 K CB 0.000 32.548 32.500 0.080 0.000 1.064 368 K HN 0.000 nan 8.250 nan 0.000 0.543