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 1iqd_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGASVKV ScKVSGYTLT ELPVHWVRQA PGKGLEWVGS DATA SEQUENCE FDPESGESIY AREFQGSVTM TADTSTNIAY MELRSDDTAV YYcAVPDPDA DATA SEQUENCE FDIWGQGTMV TVSSASTKGP SVFPLAXXXX XXXXXTAALG cLVKDYFPEP DATA SEQUENCE VTVSWNSGAL TSGVHTFPAV LQSSGLYSLS SVVTVXXXXX XTATYTcNVD DATA SEQUENCE HKPSNTKVDK RV 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.026 176.000 0.044 0.000 1.003 1 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 1 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 2 V N 1.016 120.958 119.914 0.046 0.000 2.713 2 V HA 0.623 4.743 4.120 -0.000 0.000 0.307 2 V C 0.022 176.161 176.094 0.075 0.000 1.052 2 V CA -0.321 62.028 62.300 0.082 0.000 0.967 2 V CB 2.003 33.856 31.823 0.050 0.000 1.019 2 V HN 0.337 nan 8.190 nan 0.000 0.459 3 Q N 2.621 122.479 119.800 0.096 0.000 2.320 3 Q HA 0.572 4.912 4.340 -0.000 0.000 0.272 3 Q C -2.186 173.856 176.000 0.071 0.000 1.023 3 Q CA -0.662 55.184 55.803 0.071 0.000 0.855 3 Q CB 2.320 31.088 28.738 0.050 0.000 1.367 3 Q HN 0.711 nan 8.270 nan 0.000 0.406 4 L N 3.451 124.711 121.223 0.061 0.000 2.319 4 L HA 0.598 4.938 4.340 -0.000 0.000 0.281 4 L C -0.818 176.074 176.870 0.037 0.000 1.005 4 L CA -1.009 53.853 54.840 0.036 0.000 0.828 4 L CB 1.728 43.798 42.059 0.018 0.000 1.227 4 L HN 0.333 nan 8.230 nan 0.000 0.415 5 V N 3.399 123.323 119.914 0.017 0.000 2.357 5 V HA 0.336 4.456 4.120 -0.000 0.000 0.284 5 V C 0.041 176.149 176.094 0.023 0.000 1.018 5 V CA -0.603 61.712 62.300 0.025 0.000 0.841 5 V CB 1.499 33.330 31.823 0.015 0.000 0.991 5 V HN 0.763 nan 8.190 nan 0.000 0.437 6 Q N 1.975 121.804 119.800 0.049 0.000 2.212 6 Q HA 0.537 4.877 4.340 -0.000 0.000 0.238 6 Q C 0.331 176.363 176.000 0.053 0.000 0.955 6 Q CA -0.624 55.219 55.803 0.066 0.000 0.906 6 Q CB 1.592 30.393 28.738 0.105 0.000 1.215 6 Q HN 0.843 nan 8.270 nan 0.000 0.478 7 S N -0.270 115.467 115.700 0.062 0.000 2.600 7 S HA 0.368 4.838 4.470 -0.000 0.000 0.265 7 S C 0.537 175.158 174.600 0.034 0.000 1.325 7 S CA -0.601 57.627 58.200 0.046 0.000 1.002 7 S CB 0.444 63.677 63.200 0.055 0.000 0.921 7 S HN 0.714 nan 8.310 nan 0.000 0.554 8 G N -0.201 108.611 108.800 0.020 0.000 2.667 8 G HA2 0.478 4.438 3.960 -0.000 0.000 0.250 8 G HA3 0.478 4.438 3.960 -0.000 0.000 0.250 8 G C 0.280 175.182 174.900 0.003 0.000 1.212 8 G CA -0.456 44.649 45.100 0.008 0.000 0.874 8 G HN 1.215 nan 8.290 nan 0.000 0.561 9 A N -0.017 122.797 122.820 -0.009 0.000 2.555 9 A HA 0.427 4.747 4.320 -0.000 0.000 0.233 9 A C 0.415 177.992 177.584 -0.012 0.000 1.060 9 A CA 0.339 52.368 52.037 -0.013 0.000 0.759 9 A CB 0.174 19.152 19.000 -0.036 0.000 0.995 9 A HN 0.582 nan 8.150 nan 0.000 0.506 10 E N 0.448 120.645 120.200 -0.004 0.000 2.256 10 E HA 0.543 4.893 4.350 -0.000 0.000 0.267 10 E C -1.400 175.208 176.600 0.013 0.000 0.892 10 E CA -0.665 55.736 56.400 0.001 0.000 0.775 10 E CB 2.075 31.771 29.700 -0.006 0.000 1.207 10 E HN 0.326 nan 8.360 nan 0.000 0.420 11 V N 2.704 122.638 119.914 0.033 0.000 2.444 11 V HA 0.472 4.592 4.120 -0.000 0.000 0.294 11 V C -0.188 175.973 176.094 0.113 0.000 1.022 11 V CA -0.825 61.526 62.300 0.085 0.000 0.850 11 V CB 1.613 33.498 31.823 0.104 0.000 0.992 11 V HN 0.448 nan 8.190 nan 0.000 0.426 12 K N 2.999 123.485 120.400 0.143 0.000 2.482 12 K HA 0.634 4.954 4.320 -0.000 0.000 0.257 12 K C -1.032 175.638 176.600 0.116 0.000 0.969 12 K CA -0.882 55.467 56.287 0.102 0.000 0.842 12 K CB 3.207 35.741 32.500 0.056 0.000 1.359 12 K HN 0.534 nan 8.250 nan 0.000 0.441 13 K N 1.382 121.823 120.400 0.069 0.000 2.123 13 K HA 0.437 4.757 4.320 -0.000 0.000 0.248 13 K C -2.434 174.185 176.600 0.031 0.000 0.969 13 K CA -1.944 54.370 56.287 0.045 0.000 0.882 13 K CB 0.741 33.253 32.500 0.020 0.000 1.080 13 K HN 0.186 nan 8.250 nan 0.000 0.441 14 P HA -0.083 nan 4.420 nan 0.000 0.264 14 P C 0.468 177.771 177.300 0.005 0.000 1.183 14 P CA 1.050 64.159 63.100 0.014 0.000 0.763 14 P CB 0.412 32.115 31.700 0.005 0.000 0.807 15 G N 1.203 110.004 108.800 0.002 0.000 2.225 15 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.254 15 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.254 15 G C 0.532 175.426 174.900 -0.010 0.000 0.988 15 G CA 0.102 45.198 45.100 -0.006 0.000 0.625 15 G HN 0.845 nan 8.290 nan 0.000 0.527 16 A N -0.314 122.503 122.820 -0.004 0.000 2.267 16 A HA 0.834 5.154 4.320 -0.000 0.000 0.271 16 A C 0.623 178.193 177.584 -0.023 0.000 1.131 16 A CA 0.917 52.948 52.037 -0.010 0.000 0.818 16 A CB 0.690 19.690 19.000 0.000 0.000 1.118 16 A HN 1.135 nan 8.150 nan 0.000 0.501 17 S N -1.700 113.979 115.700 -0.035 0.000 2.526 17 S HA 0.575 5.045 4.470 -0.000 0.000 0.293 17 S C -1.116 173.444 174.600 -0.068 0.000 1.092 17 S CA -0.468 57.698 58.200 -0.057 0.000 0.980 17 S CB 1.619 64.781 63.200 -0.063 0.000 1.048 17 S HN 1.188 nan 8.310 nan 0.000 0.483 18 V N 2.843 122.697 119.914 -0.101 0.000 2.656 18 V HA 0.679 4.799 4.120 -0.000 0.000 0.307 18 V C -1.184 174.817 176.094 -0.154 0.000 1.051 18 V CA -0.724 61.507 62.300 -0.115 0.000 0.893 18 V CB 1.788 33.533 31.823 -0.130 0.000 0.999 18 V HN 0.845 nan 8.190 nan 0.000 0.426 19 K N 5.361 125.687 120.400 -0.122 0.000 2.449 19 K HA 0.654 4.974 4.320 -0.000 0.000 0.257 19 K C -1.322 175.241 176.600 -0.063 0.000 0.989 19 K CA -0.483 55.731 56.287 -0.121 0.000 0.916 19 K CB 1.549 33.982 32.500 -0.112 0.000 1.136 19 K HN 0.608 nan 8.250 nan 0.000 0.439 20 V N 3.360 123.202 119.914 -0.120 0.000 2.546 20 V HA 0.280 4.400 4.120 -0.000 0.000 0.284 20 V C 0.166 176.313 176.094 0.088 0.000 1.050 20 V CA -0.519 61.761 62.300 -0.033 0.000 0.981 20 V CB 1.280 33.056 31.823 -0.079 0.000 0.990 20 V HN 0.912 nan 8.190 nan 0.000 0.474 21 S N 3.254 119.041 115.700 0.145 0.000 2.621 21 S HA 0.644 5.114 4.470 -0.000 0.000 0.302 21 S C -0.617 174.049 174.600 0.109 0.000 1.093 21 S CA -0.728 57.518 58.200 0.076 0.000 1.017 21 S CB 1.774 64.990 63.200 0.026 0.000 1.077 21 S HN 0.944 nan 8.310 nan 0.000 0.517 22 c N 2.914 121.514 118.600 0.000 0.000 2.919 22 c HA 0.527 5.097 4.570 -0.000 0.000 0.337 22 c C -0.794 173.225 174.090 -0.118 0.000 1.039 22 c CA -0.575 55.738 56.329 -0.028 0.000 1.373 22 c CB -0.631 41.822 42.510 -0.094 0.000 1.843 22 c HN 0.989 nan 8.230 nan 0.000 0.493 23 K N 4.222 124.566 120.400 -0.093 0.000 2.227 23 K HA 0.546 4.866 4.320 -0.000 0.000 0.280 23 K C 0.096 176.645 176.600 -0.085 0.000 1.041 23 K CA -0.343 55.880 56.287 -0.105 0.000 0.905 23 K CB 1.535 33.990 32.500 -0.075 0.000 1.068 23 K HN 0.667 nan 8.250 nan 0.000 0.470 24 V N -0.587 119.249 119.914 -0.130 0.000 2.612 24 V HA 0.602 4.722 4.120 -0.000 0.000 0.301 24 V C -0.312 175.694 176.094 -0.147 0.000 1.046 24 V CA -0.512 61.714 62.300 -0.123 0.000 0.946 24 V CB 1.805 33.467 31.823 -0.269 0.000 1.003 24 V HN 0.612 nan 8.190 nan 0.000 0.459 25 S N 2.016 117.690 115.700 -0.043 0.000 2.547 25 S HA 0.842 5.312 4.470 -0.000 0.000 0.281 25 S C 0.639 175.282 174.600 0.070 0.000 1.118 25 S CA 0.160 58.346 58.200 -0.023 0.000 0.947 25 S CB 1.354 64.554 63.200 -0.001 0.000 1.053 25 S HN 2.180 nan 8.310 nan 0.000 0.482 26 G N 1.310 110.144 108.800 0.057 0.000 2.184 26 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.206 26 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.206 26 G C -0.371 174.664 174.900 0.225 0.000 0.995 26 G CA 0.476 45.651 45.100 0.126 0.000 0.651 26 G HN 1.461 nan 8.290 nan 0.000 0.511 27 Y N -1.972 118.317 120.300 -0.018 0.000 2.774 27 Y HA 0.642 5.192 4.550 -0.000 0.000 0.346 27 Y C -0.469 175.419 175.900 -0.020 0.000 1.222 27 Y CA -0.755 57.333 58.100 -0.019 0.000 1.088 27 Y CB 0.329 38.775 38.460 -0.024 0.000 1.354 27 Y HN 0.182 nan 8.280 nan 0.000 0.455 28 T N 3.839 118.328 114.554 -0.107 0.000 2.749 28 T HA 0.213 4.563 4.350 -0.000 0.000 0.295 28 T C 1.223 175.765 174.700 -0.263 0.000 0.936 28 T CA -0.443 61.539 62.100 -0.196 0.000 1.060 28 T CB 1.031 69.877 68.868 -0.037 0.000 0.904 28 T HN 0.830 nan 8.240 nan 0.000 0.500 29 L N 3.444 124.433 121.223 -0.390 0.000 2.021 29 L HA -0.217 4.123 4.340 -0.000 0.000 0.215 29 L C 2.484 179.361 176.870 0.012 0.000 1.074 29 L CA 1.715 56.419 54.840 -0.227 0.000 0.760 29 L CB -0.535 41.431 42.059 -0.155 0.000 0.889 29 L HN 0.719 nan 8.230 nan 0.000 0.433 30 T N -0.588 113.966 114.554 0.001 0.000 2.849 30 T HA -0.224 4.126 4.350 -0.000 0.000 0.270 30 T C 1.493 176.217 174.700 0.039 0.000 1.066 30 T CA 1.496 63.608 62.100 0.021 0.000 1.130 30 T CB -0.254 68.618 68.868 0.008 0.000 0.864 30 T HN 0.508 nan 8.240 nan 0.000 0.481 31 E N 0.006 120.262 120.200 0.092 0.000 2.265 31 E HA 0.054 4.404 4.350 -0.000 0.000 0.196 31 E C 0.261 176.898 176.600 0.062 0.000 0.996 31 E CA 0.591 57.048 56.400 0.095 0.000 0.832 31 E CB 0.052 29.851 29.700 0.165 0.000 0.756 31 E HN 0.432 nan 8.360 nan 0.000 0.491 32 L N -0.175 121.102 121.223 0.090 0.000 2.409 32 L HA 0.398 4.738 4.340 -0.000 0.000 0.255 32 L C -2.483 174.365 176.870 -0.037 0.000 1.027 32 L CA -2.505 52.338 54.840 0.004 0.000 0.834 32 L CB 2.418 44.448 42.059 -0.047 0.000 1.426 32 L HN -0.214 nan 8.230 nan 0.000 0.411 33 P HA 0.220 nan 4.420 nan 0.000 0.276 33 P C -1.263 175.861 177.300 -0.293 0.000 1.261 33 P CA -0.331 62.647 63.100 -0.203 0.000 0.800 33 P CB 1.478 33.019 31.700 -0.266 0.000 1.066 34 V N 1.835 121.575 119.914 -0.290 0.000 2.444 34 V HA 0.278 4.398 4.120 -0.000 0.000 0.294 34 V C 0.097 175.887 176.094 -0.507 0.000 1.022 34 V CA -0.581 61.488 62.300 -0.385 0.000 0.850 34 V CB 0.999 32.709 31.823 -0.188 0.000 0.992 34 V HN 0.570 nan 8.190 nan 0.000 0.426 35 H N 2.525 121.288 119.070 -0.512 0.000 2.463 35 H HA 0.435 4.991 4.556 -0.000 0.000 0.332 35 H C -1.287 173.651 175.328 -0.650 0.000 1.127 35 H CA -0.548 55.207 56.048 -0.488 0.000 1.238 35 H CB 1.626 30.778 29.762 -1.017 0.000 1.478 35 H HN 0.641 nan 8.280 nan 0.000 0.499 36 W N 1.991 123.316 121.300 0.041 0.000 2.656 36 W HA 0.471 5.131 4.660 -0.000 0.000 0.327 36 W C -0.576 175.995 176.519 0.087 0.000 1.041 36 W CA -0.685 56.666 57.345 0.010 0.000 1.229 36 W CB 1.599 31.051 29.460 -0.014 0.000 1.397 36 W HN 0.346 nan 8.180 nan 0.000 0.479 37 V N 0.852 120.980 119.914 0.357 0.000 3.049 37 V HA 0.824 4.944 4.120 -0.000 0.000 0.309 37 V C -0.635 175.648 176.094 0.316 0.000 1.148 37 V CA -1.610 60.901 62.300 0.351 0.000 0.990 37 V CB 1.810 33.907 31.823 0.457 0.000 1.039 37 V HN 0.709 nan 8.190 nan 0.000 0.430 38 R N 1.512 122.098 120.500 0.143 0.000 2.867 38 R HA 0.838 5.178 4.340 -0.000 0.000 0.268 38 R C -1.234 175.099 176.300 0.055 0.000 1.014 38 R CA -0.822 55.214 56.100 -0.107 0.000 0.946 38 R CB 2.334 32.233 30.300 -0.667 0.000 1.208 38 R HN 0.841 nan 8.270 nan 0.000 0.477 39 Q N 1.507 121.307 119.800 -0.000 0.000 2.309 39 Q HA 0.477 4.817 4.340 -0.000 0.000 0.254 39 Q C -1.530 174.487 176.000 0.029 0.000 0.938 39 Q CA -0.583 55.273 55.803 0.088 0.000 0.789 39 Q CB 2.245 31.102 28.738 0.199 0.000 1.313 39 Q HN 0.856 nan 8.270 nan 0.000 0.438 40 A N 5.177 128.027 122.820 0.049 0.000 2.407 40 A HA 0.374 4.694 4.320 -0.000 0.000 0.248 40 A C -1.732 175.895 177.584 0.071 0.000 1.082 40 A CA -0.960 51.113 52.037 0.059 0.000 0.785 40 A CB -0.105 18.944 19.000 0.082 0.000 1.020 40 A HN 0.782 nan 8.150 nan 0.000 0.489 41 P HA -0.266 nan 4.420 nan 0.000 0.227 41 P C 1.014 178.360 177.300 0.076 0.000 1.106 41 P CA 2.744 65.892 63.100 0.081 0.000 0.998 41 P CB 0.106 31.869 31.700 0.106 0.000 0.769 42 G N -2.281 106.565 108.800 0.076 0.000 4.144 42 G HA2 0.218 4.178 3.960 -0.000 0.000 0.297 42 G HA3 0.218 4.178 3.960 -0.000 0.000 0.297 42 G C 0.013 174.951 174.900 0.063 0.000 1.090 42 G CA -0.245 44.895 45.100 0.067 0.000 0.870 42 G HN 0.207 nan 8.290 nan 0.000 0.532 43 K N -0.695 119.746 120.400 0.069 0.000 2.312 43 K HA 0.695 5.015 4.320 -0.000 0.000 0.236 43 K C 0.622 177.266 176.600 0.074 0.000 1.079 43 K CA -0.794 55.535 56.287 0.070 0.000 0.900 43 K CB 1.454 34.002 32.500 0.079 0.000 1.297 43 K HN 0.087 nan 8.250 nan 0.000 0.498 44 G N 0.252 109.099 108.800 0.079 0.000 2.510 44 G HA2 0.402 4.362 3.960 -0.000 0.000 0.280 44 G HA3 0.402 4.362 3.960 -0.000 0.000 0.280 44 G C -0.393 174.575 174.900 0.113 0.000 1.386 44 G CA -0.834 44.316 45.100 0.082 0.000 1.047 44 G HN 0.295 nan 8.290 nan 0.000 0.527 45 L N -0.114 121.184 121.223 0.125 0.000 2.395 45 L HA 0.438 4.778 4.340 -0.000 0.000 0.269 45 L C -0.109 176.885 176.870 0.206 0.000 1.133 45 L CA -0.067 54.883 54.840 0.183 0.000 0.812 45 L CB 0.929 43.108 42.059 0.200 0.000 1.125 45 L HN 0.484 nan 8.230 nan 0.000 0.452 46 E N 1.653 122.003 120.200 0.249 0.000 2.274 46 E HA 0.122 4.472 4.350 -0.000 0.000 0.269 46 E C -1.617 175.171 176.600 0.313 0.000 0.891 46 E CA -0.715 55.855 56.400 0.284 0.000 0.784 46 E CB 2.071 31.947 29.700 0.293 0.000 1.225 46 E HN 0.421 nan 8.360 nan 0.000 0.412 47 W N 4.412 125.811 121.300 0.165 0.000 2.216 47 W HA 0.151 4.811 4.660 -0.000 0.000 0.326 47 W C -0.155 176.361 176.519 -0.007 0.000 1.319 47 W CA 0.043 57.482 57.345 0.156 0.000 1.213 47 W CB 0.739 30.314 29.460 0.190 0.000 1.171 47 W HN 0.367 nan 8.180 nan 0.000 0.557 48 V N 5.091 124.694 119.914 -0.519 0.000 2.788 48 V HA 0.516 4.636 4.120 -0.000 0.000 0.241 48 V C 1.008 176.554 176.094 -0.913 0.000 1.083 48 V CA 1.004 62.744 62.300 -0.934 0.000 1.103 48 V CB -0.432 31.007 31.823 -0.640 0.000 0.800 48 V HN 0.848 nan 8.190 nan 0.000 0.476 49 G N -1.045 107.246 108.800 -0.848 0.000 2.338 49 G HA2 0.493 4.453 3.960 -0.000 0.000 0.295 49 G HA3 0.493 4.453 3.960 -0.000 0.000 0.295 49 G C -1.488 173.576 174.900 0.274 0.000 1.461 49 G CA -0.171 44.610 45.100 -0.532 0.000 0.817 49 G HN 0.039 nan 8.290 nan 0.000 0.556 50 S N -0.916 115.037 115.700 0.422 0.000 2.570 50 S HA 0.850 5.320 4.470 -0.000 0.000 0.286 50 S C -1.504 173.287 174.600 0.317 0.000 1.099 50 S CA -0.545 57.939 58.200 0.473 0.000 0.913 50 S CB 1.920 65.478 63.200 0.597 0.000 1.085 50 S HN 0.889 nan 8.310 nan 0.000 0.480 51 F N 1.666 121.658 119.950 0.071 0.000 2.588 51 F HA 0.501 5.028 4.527 -0.000 0.000 0.310 51 F C -1.445 174.346 175.800 -0.016 0.000 1.082 51 F CA -0.617 57.404 58.000 0.035 0.000 0.929 51 F CB 1.566 40.636 39.000 0.117 0.000 1.254 51 F HN 0.476 nan 8.300 nan 0.000 0.455 52 D N 6.929 126.859 120.400 -0.783 0.000 2.472 52 D HA 0.316 4.956 4.640 -0.000 0.000 0.234 52 D C -1.902 173.913 176.300 -0.808 0.000 1.088 52 D CA -2.469 51.191 54.000 -0.565 0.000 0.882 52 D CB 1.821 42.406 40.800 -0.359 0.000 1.037 52 D HN 0.250 nan 8.370 nan 0.000 0.520 53 P HA -0.147 nan 4.420 nan 0.000 0.226 53 P C 0.961 178.217 177.300 -0.074 0.000 1.146 53 P CA 0.592 63.668 63.100 -0.039 0.000 0.773 53 P CB 0.594 32.389 31.700 0.158 0.000 0.772 54 E N 1.209 121.331 120.200 -0.130 0.000 2.086 54 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 54 E C 1.633 178.180 176.600 -0.088 0.000 0.975 54 E CA 1.663 58.016 56.400 -0.078 0.000 0.813 54 E CB 0.024 29.684 29.700 -0.066 0.000 0.768 54 E HN 0.304 nan 8.360 nan 0.000 0.457 55 S N -1.742 113.866 115.700 -0.154 0.000 2.526 55 S HA 0.310 4.780 4.470 -0.000 0.000 0.220 55 S C 1.424 175.938 174.600 -0.144 0.000 1.017 55 S CA 0.610 58.737 58.200 -0.121 0.000 0.930 55 S CB 0.725 63.859 63.200 -0.110 0.000 0.856 55 S HN 0.402 nan 8.310 nan 0.000 0.497 56 G N 1.520 110.139 108.800 -0.303 0.000 2.148 56 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 56 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 56 G C -0.207 174.549 174.900 -0.239 0.000 0.981 56 G CA 0.385 45.335 45.100 -0.249 0.000 0.670 56 G HN 0.775 nan 8.290 nan 0.000 0.528 57 E N 0.503 120.497 120.200 -0.344 0.000 2.354 57 E HA 0.582 4.932 4.350 -0.000 0.000 0.269 57 E C -0.087 176.414 176.600 -0.164 0.000 1.036 57 E CA -0.063 56.237 56.400 -0.167 0.000 0.876 57 E CB 0.545 30.172 29.700 -0.122 0.000 1.009 57 E HN 0.185 nan 8.360 nan 0.000 0.416 58 S N 3.303 118.995 115.700 -0.012 0.000 2.568 58 S HA 0.578 5.048 4.470 -0.000 0.000 0.293 58 S C -0.635 173.856 174.600 -0.182 0.000 1.089 58 S CA -0.816 57.352 58.200 -0.053 0.000 0.945 58 S CB 1.090 64.233 63.200 -0.095 0.000 1.077 58 S HN 0.566 nan 8.310 nan 0.000 0.485 59 I N -0.398 120.038 120.570 -0.223 0.000 2.534 59 I HA 0.677 4.847 4.170 -0.000 0.000 0.288 59 I C -1.820 174.170 176.117 -0.212 0.000 1.077 59 I CA -0.877 60.382 61.300 -0.067 0.000 1.051 59 I CB 1.139 39.271 38.000 0.220 0.000 1.234 59 I HN 0.499 nan 8.210 nan 0.000 0.425 60 Y N 4.278 124.621 120.300 0.072 0.000 2.453 60 Y HA 0.802 5.353 4.550 0.000 0.000 0.326 60 Y C 0.747 176.490 175.900 -0.262 0.000 1.186 60 Y CA -0.870 57.151 58.100 -0.132 0.000 1.200 60 Y CB 1.489 39.930 38.460 -0.032 0.000 1.247 60 Y HN 0.789 nan 8.280 nan 0.000 0.482 61 A N 1.617 124.224 122.820 -0.355 0.000 2.340 61 A HA 0.327 4.647 4.320 -0.000 0.000 0.268 61 A C 1.538 179.219 177.584 0.161 0.000 1.100 61 A CA -0.528 51.395 52.037 -0.189 0.000 0.803 61 A CB 0.410 19.290 19.000 -0.199 0.000 1.043 61 A HN 1.030 nan 8.150 nan 0.000 0.488 62 R N 0.578 121.206 120.500 0.214 0.000 2.134 62 R HA -0.218 4.122 4.340 -0.000 0.000 0.248 62 R C 1.333 177.681 176.300 0.080 0.000 1.143 62 R CA 2.565 58.755 56.100 0.150 0.000 0.957 62 R CB -0.186 30.202 30.300 0.147 0.000 0.867 62 R HN 0.911 nan 8.270 nan 0.000 0.441 63 E N -1.267 118.972 120.200 0.065 0.000 2.427 63 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 63 E C 0.414 176.781 176.600 -0.389 0.000 1.028 63 E CA 0.519 56.816 56.400 -0.171 0.000 0.864 63 E CB 0.216 29.747 29.700 -0.283 0.000 0.813 63 E HN 0.397 nan 8.360 nan 0.000 0.514 64 F N 0.508 120.452 119.950 -0.010 0.000 2.735 64 F HA 0.211 4.738 4.527 0.000 0.000 0.304 64 F C 1.661 177.425 175.800 -0.060 0.000 1.119 64 F CA -0.341 57.645 58.000 -0.023 0.000 1.280 64 F CB 0.310 39.298 39.000 -0.021 0.000 0.994 64 F HN -0.145 nan 8.300 nan 0.000 0.520 65 Q N 0.585 120.402 119.800 0.028 0.000 2.045 65 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 65 Q C 2.003 177.816 176.000 -0.312 0.000 0.991 65 Q CA 1.642 57.354 55.803 -0.151 0.000 0.851 65 Q CB -0.396 28.285 28.738 -0.095 0.000 0.911 65 Q HN 0.505 nan 8.270 nan 0.000 0.418 66 G N -0.406 108.290 108.800 -0.173 0.000 3.707 66 G HA2 0.152 4.112 3.960 -0.000 0.000 0.286 66 G HA3 0.152 4.112 3.960 -0.000 0.000 0.286 66 G C 0.527 175.366 174.900 -0.103 0.000 1.112 66 G CA 0.245 45.245 45.100 -0.165 0.000 0.861 66 G HN 0.304 nan 8.290 nan 0.000 0.534 67 S N -1.743 113.922 115.700 -0.059 0.000 2.787 67 S HA 0.364 4.834 4.470 -0.000 0.000 0.255 67 S C -0.013 174.592 174.600 0.008 0.000 1.051 67 S CA -0.174 58.019 58.200 -0.012 0.000 1.124 67 S CB 0.999 64.214 63.200 0.025 0.000 1.104 67 S HN 0.292 nan 8.310 nan 0.000 0.623 68 V N 1.915 121.840 119.914 0.019 0.000 2.735 68 V HA 0.753 4.872 4.120 -0.000 0.000 0.310 68 V C -1.483 174.654 176.094 0.072 0.000 1.061 68 V CA 0.094 62.408 62.300 0.024 0.000 0.913 68 V CB 2.073 33.935 31.823 0.065 0.000 1.005 68 V HN 0.378 nan 8.190 nan 0.000 0.428 69 T N 8.151 122.690 114.554 -0.026 0.000 2.881 69 T HA 0.554 4.904 4.350 -0.000 0.000 0.291 69 T C -0.533 174.078 174.700 -0.148 0.000 0.990 69 T CA -0.264 61.831 62.100 -0.008 0.000 0.976 69 T CB 1.134 69.972 68.868 -0.050 0.000 0.970 69 T HN 0.657 nan 8.240 nan 0.000 0.438 70 M N 3.262 122.770 119.600 -0.154 0.000 2.268 70 M HA 0.592 5.072 4.480 -0.000 0.000 0.344 70 M C 0.277 176.173 176.300 -0.673 0.000 1.106 70 M CA -0.586 54.472 55.300 -0.403 0.000 1.010 70 M CB 1.919 34.330 32.600 -0.316 0.000 1.649 70 M HN 0.767 nan 8.290 nan 0.000 0.443 71 T N -0.310 113.814 114.554 -0.716 0.000 2.778 71 T HA 0.977 5.327 4.350 -0.000 0.000 0.293 71 T C -1.244 173.210 174.700 -0.411 0.000 1.144 71 T CA -0.994 60.739 62.100 -0.612 0.000 1.010 71 T CB 2.086 70.852 68.868 -0.170 0.000 1.325 71 T HN 0.849 nan 8.240 nan 0.000 0.515 72 A N 0.426 123.245 122.820 -0.002 0.000 2.555 72 A HA 0.622 4.942 4.320 -0.000 0.000 0.297 72 A C -1.799 175.914 177.584 0.215 0.000 1.060 72 A CA -0.693 51.446 52.037 0.170 0.000 0.710 72 A CB 1.728 20.904 19.000 0.292 0.000 1.282 72 A HN 0.807 nan 8.150 nan 0.000 0.399 73 D N 2.303 122.823 120.400 0.200 0.000 2.479 73 D HA 0.360 5.000 4.640 -0.000 0.000 0.218 73 D C 1.263 177.610 176.300 0.078 0.000 1.131 73 D CA 0.370 54.468 54.000 0.164 0.000 0.916 73 D CB 0.698 41.631 40.800 0.221 0.000 1.022 73 D HN 0.414 nan 8.370 nan 0.000 0.515 74 T N 0.887 115.488 114.554 0.077 0.000 2.737 74 T HA -0.219 4.131 4.350 -0.000 0.000 0.269 74 T C 1.952 176.658 174.700 0.011 0.000 1.040 74 T CA 1.905 64.029 62.100 0.041 0.000 1.142 74 T CB -0.093 68.803 68.868 0.047 0.000 0.861 74 T HN 0.515 nan 8.240 nan 0.000 0.456 75 S N 1.894 117.606 115.700 0.020 0.000 2.368 75 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 75 S C 2.204 176.800 174.600 -0.007 0.000 1.029 75 S CA 1.480 59.684 58.200 0.006 0.000 0.988 75 S CB -1.025 62.184 63.200 0.015 0.000 0.838 75 S HN 0.688 nan 8.310 nan 0.000 0.462 76 T N -1.022 113.532 114.554 0.000 0.000 3.107 76 T HA 0.224 4.574 4.350 -0.000 0.000 0.249 76 T C 0.351 175.017 174.700 -0.056 0.000 1.096 76 T CA -0.027 62.063 62.100 -0.016 0.000 1.012 76 T CB -0.649 68.225 68.868 0.011 0.000 0.977 76 T HN 0.364 nan 8.240 nan 0.000 0.527 77 N N 1.228 119.885 118.700 -0.071 0.000 2.738 77 N HA -0.118 4.622 4.740 -0.000 0.000 0.249 77 N C -0.935 174.484 175.510 -0.152 0.000 1.047 77 N CA 0.621 53.592 53.050 -0.131 0.000 0.707 77 N CB -1.663 36.710 38.487 -0.190 0.000 0.937 77 N HN 0.631 nan 8.380 nan 0.000 0.545 78 I N -0.003 120.476 120.570 -0.150 0.000 2.447 78 I HA 0.526 4.696 4.170 -0.000 0.000 0.287 78 I C 0.416 176.300 176.117 -0.389 0.000 1.023 78 I CA -0.793 60.334 61.300 -0.290 0.000 1.083 78 I CB 1.929 39.707 38.000 -0.370 0.000 1.245 78 I HN 0.115 nan 8.210 nan 0.000 0.434 79 A N 6.166 128.807 122.820 -0.297 0.000 2.306 79 A HA 0.772 5.092 4.320 -0.000 0.000 0.314 79 A C -1.394 176.090 177.584 -0.167 0.000 1.164 79 A CA -0.131 51.837 52.037 -0.116 0.000 0.822 79 A CB 0.469 19.513 19.000 0.075 0.000 1.130 79 A HN 0.592 nan 8.150 nan 0.000 0.496 80 Y N 0.764 121.116 120.300 0.086 0.000 2.524 80 Y HA 0.675 5.225 4.550 -0.000 0.000 0.344 80 Y C 0.154 175.808 175.900 -0.411 0.000 1.012 80 Y CA -0.955 57.097 58.100 -0.079 0.000 1.068 80 Y CB 2.186 40.556 38.460 -0.150 0.000 1.249 80 Y HN 0.536 nan 8.280 nan 0.000 0.468 81 M N 3.222 122.504 119.600 -0.530 0.000 2.122 81 M HA 0.260 4.740 4.480 -0.000 0.000 0.269 81 M C -1.486 174.490 176.300 -0.540 0.000 0.954 81 M CA -0.280 54.442 55.300 -0.963 0.000 0.998 81 M CB 1.404 32.713 32.600 -2.152 0.000 1.755 81 M HN 0.947 nan 8.290 nan 0.000 0.459 82 E N 4.388 124.365 120.200 -0.371 0.000 2.227 82 E HA 0.855 5.205 4.350 -0.000 0.000 0.268 82 E C -1.668 174.797 176.600 -0.225 0.000 0.990 82 E CA -0.569 55.676 56.400 -0.258 0.000 0.856 82 E CB 1.726 31.312 29.700 -0.191 0.000 1.159 82 E HN 0.784 nan 8.360 nan 0.000 0.401 83 L N 2.400 123.623 121.223 -0.000 0.000 2.643 83 L HA 0.450 4.790 4.340 -0.000 0.000 0.257 83 L C -0.826 176.062 176.870 0.030 0.000 0.922 83 L CA -0.652 54.201 54.840 0.022 0.000 0.909 83 L CB 2.112 44.183 42.059 0.020 0.000 1.424 83 L HN 0.593 nan 8.230 nan 0.000 0.422 84 R N -0.102 120.427 120.500 0.048 0.000 2.888 84 R HA 0.437 4.777 4.340 -0.000 0.000 0.266 84 R C 0.882 177.224 176.300 0.070 0.000 1.020 84 R CA -0.265 55.861 56.100 0.043 0.000 0.963 84 R CB 1.984 32.301 30.300 0.028 0.000 1.197 84 R HN 0.755 nan 8.270 nan 0.000 0.481 85 S N 0.157 115.894 115.700 0.061 0.000 2.383 85 S HA -0.202 4.268 4.470 -0.000 0.000 0.229 85 S C 1.221 175.879 174.600 0.097 0.000 1.030 85 S CA 1.804 60.052 58.200 0.081 0.000 1.002 85 S CB -0.371 62.861 63.200 0.054 0.000 0.829 85 S HN 0.818 nan 8.310 nan 0.000 0.467 86 D N 0.895 121.342 120.400 0.078 0.000 2.378 86 D HA -0.083 4.557 4.640 -0.000 0.000 0.227 86 D C 0.431 176.805 176.300 0.123 0.000 1.012 86 D CA 0.555 54.606 54.000 0.085 0.000 0.905 86 D CB -0.427 40.405 40.800 0.054 0.000 0.895 86 D HN 0.311 nan 8.370 nan 0.000 0.532 87 D N 0.671 121.161 120.400 0.150 0.000 2.340 87 D HA -0.001 4.638 4.640 -0.000 0.000 0.220 87 D C 0.026 176.493 176.300 0.279 0.000 1.039 87 D CA 0.286 54.427 54.000 0.236 0.000 0.866 87 D CB 0.167 41.096 40.800 0.215 0.000 0.913 87 D HN 0.078 nan 8.370 nan 0.000 0.523 88 T N 1.392 116.069 114.554 0.206 0.000 2.817 88 T HA 0.461 4.811 4.350 -0.000 0.000 0.295 88 T C 0.210 175.008 174.700 0.164 0.000 0.958 88 T CA 0.047 62.269 62.100 0.204 0.000 1.157 88 T CB 0.815 69.797 68.868 0.190 0.000 0.898 88 T HN 0.150 nan 8.240 nan 0.000 0.536 89 A N 3.269 126.185 122.820 0.159 0.000 2.456 89 A HA 0.591 4.911 4.320 -0.000 0.000 0.294 89 A C -1.317 176.244 177.584 -0.037 0.000 1.057 89 A CA -0.778 51.261 52.037 0.003 0.000 0.623 89 A CB 0.678 19.585 19.000 -0.155 0.000 1.338 89 A HN 0.535 nan 8.150 nan 0.000 0.464 90 V N 0.978 120.805 119.914 -0.146 0.000 2.407 90 V HA 0.471 4.591 4.120 -0.000 0.000 0.278 90 V C -1.084 174.782 176.094 -0.379 0.000 1.037 90 V CA -0.010 62.171 62.300 -0.198 0.000 0.900 90 V CB 0.675 32.349 31.823 -0.247 0.000 0.983 90 V HN 0.650 nan 8.190 nan 0.000 0.459 91 Y N 4.328 124.524 120.300 -0.173 0.000 2.341 91 Y HA 0.633 5.183 4.550 -0.000 0.000 0.337 91 Y C -0.359 175.507 175.900 -0.057 0.000 1.014 91 Y CA -0.377 57.717 58.100 -0.010 0.000 1.111 91 Y CB 1.467 39.971 38.460 0.072 0.000 1.194 91 Y HN 0.530 nan 8.280 nan 0.000 0.462 92 Y N 1.288 121.809 120.300 0.369 0.000 2.524 92 Y HA 0.609 5.159 4.550 -0.000 0.000 0.344 92 Y C -0.108 175.834 175.900 0.070 0.000 1.012 92 Y CA -1.410 56.858 58.100 0.280 0.000 1.068 92 Y CB 1.536 40.243 38.460 0.413 0.000 1.249 92 Y HN 0.695 nan 8.280 nan 0.000 0.468 93 c N 0.479 119.047 118.600 -0.053 0.000 2.529 93 c HA 1.044 5.614 4.570 -0.000 0.000 0.329 93 c C -0.284 173.479 174.090 -0.545 0.000 1.194 93 c CA -0.873 55.041 56.329 -0.693 0.000 1.779 93 c CB 0.564 42.427 42.510 -1.078 0.000 2.322 93 c HN 1.067 nan 8.230 nan 0.000 0.500 94 A N 1.386 123.748 122.820 -0.763 0.000 2.589 94 A HA 0.866 5.186 4.320 -0.000 0.000 0.296 94 A C -0.712 176.522 177.584 -0.583 0.000 1.062 94 A CA 0.021 51.590 52.037 -0.780 0.000 0.686 94 A CB 1.105 19.230 19.000 -1.459 0.000 1.282 94 A HN 2.488 nan 8.150 nan 0.000 0.404 95 V N -0.950 118.742 119.914 -0.368 0.000 3.001 95 V HA 0.951 5.071 4.120 -0.000 0.000 0.314 95 V C -2.944 173.081 176.094 -0.115 0.000 1.099 95 V CA -2.526 59.634 62.300 -0.233 0.000 0.989 95 V CB 2.107 33.807 31.823 -0.204 0.000 1.040 95 V HN 0.759 nan 8.190 nan 0.000 0.434 96 P HA 0.413 nan 4.420 nan 0.000 0.278 96 P C -1.243 176.022 177.300 -0.058 0.000 1.238 96 P CA 0.367 63.477 63.100 0.016 0.000 0.794 96 P CB 1.217 32.964 31.700 0.078 0.000 0.955 97 D N 2.572 122.950 120.400 -0.036 0.000 2.826 97 D HA 0.147 4.787 4.640 -0.000 0.000 0.239 97 D C -2.084 174.200 176.300 -0.027 0.000 1.329 97 D CA -1.050 52.917 54.000 -0.055 0.000 0.854 97 D CB 0.405 41.163 40.800 -0.071 0.000 1.494 97 D HN 0.142 nan 8.370 nan 0.000 0.540 98 P HA 0.321 nan 4.420 nan 0.000 0.272 98 P C -0.057 177.235 177.300 -0.013 0.000 1.276 98 P CA 0.121 63.205 63.100 -0.028 0.000 0.871 98 P CB 1.253 32.936 31.700 -0.028 0.000 1.313 99 D N -0.702 119.696 120.400 -0.004 0.000 2.457 99 D HA 0.229 4.869 4.640 -0.000 0.000 0.254 99 D C 1.305 177.612 176.300 0.013 0.000 1.097 99 D CA 0.338 54.339 54.000 0.001 0.000 0.870 99 D CB 0.577 41.363 40.800 -0.023 0.000 1.253 99 D HN 0.094 nan 8.370 nan 0.000 0.500 100 A N 0.116 122.946 122.820 0.015 0.000 3.754 100 A HA 0.551 4.871 4.320 -0.000 0.000 0.177 100 A C -1.023 176.707 177.584 0.244 0.000 1.197 100 A CA -0.249 51.789 52.037 0.002 0.000 1.373 100 A CB 0.140 19.070 19.000 -0.116 0.000 1.583 100 A HN -0.049 nan 8.150 nan 0.000 0.668 101 F N 1.392 121.235 119.950 -0.178 0.000 2.344 101 F HA 0.311 4.838 4.527 -0.000 0.000 0.344 101 F C -0.074 175.675 175.800 -0.085 0.000 1.140 101 F CA -1.315 56.501 58.000 -0.307 0.000 1.256 101 F CB -0.008 38.689 39.000 -0.506 0.000 1.573 101 F HN 0.467 nan 8.300 nan 0.000 0.547 102 D N 0.858 121.320 120.400 0.103 0.000 2.162 102 D HA -0.012 4.628 4.640 -0.000 0.000 0.205 102 D C 0.398 176.805 176.300 0.178 0.000 0.964 102 D CA 1.009 55.090 54.000 0.135 0.000 0.847 102 D CB 0.579 41.410 40.800 0.051 0.000 0.988 102 D HN 0.222 nan 8.370 nan 0.000 0.480 103 I N 0.098 120.697 120.570 0.050 0.000 2.406 103 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 103 I C -1.708 174.431 176.117 0.038 0.000 0.999 103 I CA -1.031 60.330 61.300 0.101 0.000 1.124 103 I CB 0.759 38.762 38.000 0.006 0.000 1.289 103 I HN -0.117 nan 8.210 nan 0.000 0.441 104 W N 5.334 126.614 121.300 -0.033 0.000 2.706 104 W HA 0.780 5.440 4.660 -0.000 0.000 0.346 104 W C 0.613 177.138 176.519 0.011 0.000 1.071 104 W CA -0.618 56.707 57.345 -0.034 0.000 1.206 104 W CB 1.334 30.755 29.460 -0.065 0.000 1.413 104 W HN 0.760 nan 8.180 nan 0.000 0.542 105 G N 1.003 109.971 108.800 0.279 0.000 2.621 105 G HA2 0.213 4.173 3.960 -0.000 0.000 0.271 105 G HA3 0.213 4.173 3.960 -0.000 0.000 0.271 105 G C 0.640 175.732 174.900 0.321 0.000 1.236 105 G CA -0.396 44.833 45.100 0.214 0.000 0.958 105 G HN 0.531 nan 8.290 nan 0.000 0.512 106 Q N -0.327 119.607 119.800 0.223 0.000 2.435 106 Q HA 0.229 4.569 4.340 -0.000 0.000 0.207 106 Q C 0.836 176.983 176.000 0.244 0.000 0.956 106 Q CA 0.996 56.929 55.803 0.218 0.000 0.917 106 Q CB -0.281 28.528 28.738 0.118 0.000 0.997 106 Q HN 1.800 nan 8.270 nan 0.000 0.497 107 G N 0.179 109.091 108.800 0.188 0.000 2.692 107 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 107 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 107 G C -0.949 173.891 174.900 -0.101 0.000 1.243 107 G CA -0.267 44.717 45.100 -0.193 0.000 0.782 107 G HN 0.194 nan 8.290 nan 0.000 0.625 108 T N 2.198 116.692 114.554 -0.100 0.000 2.840 108 T HA 0.539 4.889 4.350 -0.000 0.000 0.287 108 T C 0.307 175.026 174.700 0.030 0.000 0.991 108 T CA -0.343 61.762 62.100 0.008 0.000 0.964 108 T CB 1.421 70.336 68.868 0.078 0.000 0.954 108 T HN 0.888 nan 8.240 nan 0.000 0.438 109 M N 4.859 124.464 119.600 0.010 0.000 2.185 109 M HA 0.472 4.952 4.480 -0.000 0.000 0.357 109 M C -1.293 175.052 176.300 0.075 0.000 1.260 109 M CA -0.332 54.987 55.300 0.031 0.000 1.124 109 M CB 0.207 32.799 32.600 -0.013 0.000 1.600 109 M HN 0.335 nan 8.290 nan 0.000 0.467 110 V N 5.177 125.183 119.914 0.153 0.000 2.409 110 V HA 0.473 4.593 4.120 -0.000 0.000 0.290 110 V C -0.483 175.701 176.094 0.150 0.000 1.017 110 V CA -0.661 61.723 62.300 0.140 0.000 0.841 110 V CB 1.672 33.584 31.823 0.149 0.000 1.003 110 V HN 0.899 nan 8.190 nan 0.000 0.426 111 T N 4.547 119.163 114.554 0.103 0.000 2.758 111 T HA 0.578 4.928 4.350 -0.000 0.000 0.285 111 T C -0.280 174.548 174.700 0.212 0.000 0.981 111 T CA -0.397 61.791 62.100 0.146 0.000 0.965 111 T CB 1.602 70.496 68.868 0.043 0.000 0.927 111 T HN 0.318 nan 8.240 nan 0.000 0.448 112 V N 3.175 123.226 119.914 0.227 0.000 2.384 112 V HA 0.806 4.926 4.120 -0.000 0.000 0.287 112 V C 0.032 176.251 176.094 0.208 0.000 1.020 112 V CA -0.407 62.011 62.300 0.196 0.000 0.850 112 V CB 1.345 33.249 31.823 0.135 0.000 0.987 112 V HN 0.955 nan 8.190 nan 0.000 0.436 113 S N 2.763 118.574 115.700 0.185 0.000 2.567 113 S HA 0.349 4.819 4.470 -0.000 0.000 0.270 113 S C 0.726 175.291 174.600 -0.059 0.000 1.152 113 S CA 0.001 58.233 58.200 0.053 0.000 0.835 113 S CB 2.117 65.335 63.200 0.030 0.000 1.115 113 S HN 0.558 nan 8.310 nan 0.000 0.459 114 S N 1.263 116.892 115.700 -0.119 0.000 2.453 114 S HA 0.250 4.720 4.470 -0.000 0.000 0.231 114 S C 1.053 175.525 174.600 -0.213 0.000 1.005 114 S CA 0.662 58.789 58.200 -0.123 0.000 0.949 114 S CB -0.433 62.706 63.200 -0.100 0.000 0.774 114 S HN 0.975 nan 8.310 nan 0.000 0.510 115 A N 1.503 124.077 122.820 -0.410 0.000 2.386 115 A HA 0.553 4.873 4.320 -0.000 0.000 0.246 115 A C 0.442 177.685 177.584 -0.568 0.000 1.089 115 A CA -0.169 51.516 52.037 -0.588 0.000 0.790 115 A CB 0.284 18.708 19.000 -0.960 0.000 1.042 115 A HN 0.273 nan 8.150 nan 0.000 0.497 116 S N -0.822 114.688 115.700 -0.316 0.000 2.607 116 S HA 0.540 5.010 4.470 -0.000 0.000 0.303 116 S C -0.037 174.704 174.600 0.236 0.000 1.086 116 S CA -0.526 57.670 58.200 -0.007 0.000 0.995 116 S CB 1.518 64.731 63.200 0.022 0.000 1.084 116 S HN 0.778 nan 8.310 nan 0.000 0.507 117 T N 3.272 118.069 114.554 0.405 0.000 2.934 117 T HA 0.260 4.610 4.350 -0.000 0.000 0.306 117 T C -0.077 174.810 174.700 0.312 0.000 1.042 117 T CA 0.264 62.633 62.100 0.448 0.000 1.145 117 T CB -0.410 68.621 68.868 0.272 0.000 0.982 117 T HN 0.670 nan 8.240 nan 0.000 0.544 118 K N 0.587 121.208 120.400 0.368 0.000 2.572 118 K HA 0.602 4.922 4.320 -0.000 0.000 0.263 118 K C -0.217 176.547 176.600 0.273 0.000 0.932 118 K CA -1.224 55.217 56.287 0.257 0.000 0.838 118 K CB 0.892 33.498 32.500 0.177 0.000 1.366 118 K HN 0.568 nan 8.250 nan 0.000 0.425 119 G N 2.121 111.046 108.800 0.209 0.000 2.569 119 G HA2 0.430 4.390 3.960 -0.000 0.000 0.249 119 G HA3 0.430 4.390 3.960 -0.000 0.000 0.249 119 G C -2.243 172.680 174.900 0.038 0.000 1.216 119 G CA -1.073 44.115 45.100 0.146 0.000 0.845 119 G HN 0.556 nan 8.290 nan 0.000 0.568 120 P HA 0.338 nan 4.420 nan 0.000 0.280 120 P C -0.629 176.614 177.300 -0.094 0.000 1.272 120 P CA -0.509 62.580 63.100 -0.017 0.000 0.819 120 P CB 1.768 33.432 31.700 -0.060 0.000 1.122 121 S N -0.273 115.334 115.700 -0.157 0.000 2.475 121 S HA 0.413 4.883 4.470 -0.000 0.000 0.298 121 S C -0.274 173.947 174.600 -0.632 0.000 1.119 121 S CA -0.579 57.376 58.200 -0.408 0.000 1.085 121 S CB 0.781 63.709 63.200 -0.453 0.000 1.028 121 S HN 0.186 nan 8.310 nan 0.000 0.489 122 V N 4.693 124.221 119.914 -0.644 0.000 2.357 122 V HA 0.511 4.631 4.120 -0.000 0.000 0.284 122 V C -1.054 174.727 176.094 -0.521 0.000 1.018 122 V CA -0.550 61.469 62.300 -0.468 0.000 0.841 122 V CB 0.246 31.925 31.823 -0.241 0.000 0.991 122 V HN 0.698 nan 8.190 nan 0.000 0.437 123 F N 6.153 126.126 119.950 0.039 0.000 2.492 123 F HA 0.662 5.189 4.527 -0.000 0.000 0.327 123 F C -2.055 173.781 175.800 0.060 0.000 1.079 123 F CA -2.961 55.065 58.000 0.045 0.000 0.967 123 F CB 1.676 40.703 39.000 0.044 0.000 1.169 123 F HN 0.272 nan 8.300 nan 0.000 0.472 124 P HA 0.198 nan 4.420 nan 0.000 0.284 124 P C -1.123 176.283 177.300 0.177 0.000 1.253 124 P CA -0.228 62.988 63.100 0.193 0.000 0.800 124 P CB 1.485 33.281 31.700 0.160 0.000 0.961 125 L N 2.680 124.007 121.223 0.172 0.000 2.295 125 L HA 0.639 4.979 4.340 -0.000 0.000 0.281 125 L C 0.450 177.381 176.870 0.102 0.000 1.018 125 L CA -0.334 54.585 54.840 0.133 0.000 0.841 125 L CB 0.506 42.652 42.059 0.145 0.000 1.218 125 L HN 0.536 nan 8.230 nan 0.000 0.424 137 A N 1.662 124.450 122.820 -0.054 0.000 2.354 137 A HA 1.067 5.387 4.320 -0.000 0.000 0.321 137 A C -0.036 177.487 177.584 -0.101 0.000 1.125 137 A CA -0.644 51.356 52.037 -0.062 0.000 0.799 137 A CB 1.455 20.421 19.000 -0.056 0.000 1.293 137 A HN 2.022 nan 8.150 nan 0.000 0.452 138 A N 0.920 123.688 122.820 -0.086 0.000 2.365 138 A HA 0.765 5.085 4.320 -0.000 0.000 0.318 138 A C -1.099 176.420 177.584 -0.109 0.000 1.091 138 A CA -0.376 51.598 52.037 -0.106 0.000 0.763 138 A CB 0.894 19.869 19.000 -0.042 0.000 1.248 138 A HN 0.756 nan 8.150 nan 0.000 0.442 139 L N 0.649 121.769 121.223 -0.172 0.000 2.409 139 L HA 0.945 5.285 4.340 -0.000 0.000 0.255 139 L C 0.470 177.295 176.870 -0.075 0.000 1.027 139 L CA 0.059 54.830 54.840 -0.115 0.000 0.834 139 L CB 1.751 43.700 42.059 -0.183 0.000 1.426 139 L HN 1.182 nan 8.230 nan 0.000 0.411 140 G N -0.347 108.533 108.800 0.134 0.000 2.489 140 G HA2 0.507 4.467 3.960 -0.000 0.000 0.305 140 G HA3 0.507 4.467 3.960 -0.000 0.000 0.305 140 G C -2.181 172.984 174.900 0.442 0.000 1.311 140 G CA -0.303 45.014 45.100 0.362 0.000 0.813 140 G HN 0.577 nan 8.290 nan 0.000 0.480 141 c N -0.494 118.357 118.600 0.418 0.000 2.547 141 c HA 0.713 5.283 4.570 -0.000 0.000 0.313 141 c C -0.606 173.600 174.090 0.194 0.000 1.191 141 c CA -0.551 55.915 56.329 0.228 0.000 1.474 141 c CB 0.827 43.371 42.510 0.057 0.000 2.081 141 c HN 0.795 nan 8.230 nan 0.000 0.476 142 L N 4.584 125.913 121.223 0.177 0.000 2.276 142 L HA 0.647 4.987 4.340 -0.000 0.000 0.286 142 L C -0.574 176.371 176.870 0.125 0.000 1.024 142 L CA 0.179 55.132 54.840 0.189 0.000 0.826 142 L CB 1.060 43.274 42.059 0.258 0.000 1.211 142 L HN 0.509 nan 8.230 nan 0.000 0.422 143 V N 5.934 125.917 119.914 0.115 0.000 2.304 143 V HA 0.380 4.500 4.120 -0.000 0.000 0.262 143 V C 0.278 176.500 176.094 0.213 0.000 1.061 143 V CA -0.517 61.823 62.300 0.067 0.000 0.872 143 V CB 0.361 32.187 31.823 0.004 0.000 1.077 143 V HN 0.732 nan 8.190 nan 0.000 0.480 144 K N 2.747 123.246 120.400 0.164 0.000 2.156 144 K HA 0.389 4.709 4.320 -0.000 0.000 0.250 144 K C -0.420 176.292 176.600 0.187 0.000 0.955 144 K CA -0.595 55.821 56.287 0.215 0.000 0.855 144 K CB 1.018 33.686 32.500 0.281 0.000 1.101 144 K HN 0.624 nan 8.250 nan 0.000 0.434 145 D N 2.003 122.475 120.400 0.121 0.000 2.746 145 D HA -0.224 4.416 4.640 -0.000 0.000 0.241 145 D C -1.049 175.311 176.300 0.101 0.000 1.140 145 D CA 1.194 55.232 54.000 0.064 0.000 0.707 145 D CB -1.490 39.360 40.800 0.083 0.000 1.034 145 D HN 0.479 nan 8.370 nan 0.000 0.423 146 Y N -1.485 118.845 120.300 0.051 0.000 2.587 146 Y HA 0.806 5.356 4.550 -0.000 0.000 0.337 146 Y C -0.807 175.236 175.900 0.238 0.000 1.065 146 Y CA -1.801 56.285 58.100 -0.024 0.000 1.126 146 Y CB 1.585 39.821 38.460 -0.373 0.000 1.279 146 Y HN -0.036 nan 8.280 nan 0.000 0.489 147 F N 3.241 123.337 119.950 0.243 0.000 2.639 147 F HA 0.638 5.165 4.527 -0.000 0.000 0.320 147 F C -3.189 172.878 175.800 0.445 0.000 1.128 147 F CA -1.842 56.363 58.000 0.341 0.000 1.037 147 F CB 2.287 41.400 39.000 0.188 0.000 1.288 147 F HN 0.469 nan 8.300 nan 0.000 0.463 148 P HA 0.297 nan 4.420 nan 0.000 0.328 148 P C -1.000 176.270 177.300 -0.050 0.000 1.288 148 P CA -0.263 62.436 63.100 -0.669 0.000 0.786 148 P CB 1.418 32.456 31.700 -1.104 0.000 1.388 149 E N 0.157 120.160 120.200 -0.329 0.000 2.392 149 E HA 0.240 4.590 4.350 -0.000 0.000 0.256 149 E C -1.761 174.790 176.600 -0.081 0.000 1.145 149 E CA -0.882 55.410 56.400 -0.181 0.000 0.929 149 E CB -0.210 29.266 29.700 -0.373 0.000 0.998 149 E HN 0.425 nan 8.360 nan 0.000 0.442 150 P HA 0.401 nan 4.420 nan 0.000 0.290 150 P C -1.018 176.290 177.300 0.014 0.000 1.302 150 P CA -0.657 62.437 63.100 -0.010 0.000 0.893 150 P CB 1.535 33.212 31.700 -0.038 0.000 1.272 151 V N 0.161 120.029 119.914 -0.077 0.000 2.709 151 V HA 0.484 4.604 4.120 -0.000 0.000 0.308 151 V C 0.221 176.247 176.094 -0.114 0.000 1.062 151 V CA -0.329 61.857 62.300 -0.189 0.000 0.901 151 V CB 2.027 33.501 31.823 -0.582 0.000 1.003 151 V HN 0.867 nan 8.190 nan 0.000 0.425 152 T N 1.863 116.357 114.554 -0.099 0.000 2.918 152 T HA 0.888 5.238 4.350 -0.000 0.000 0.286 152 T C -0.861 173.784 174.700 -0.091 0.000 1.026 152 T CA -0.741 61.317 62.100 -0.070 0.000 1.031 152 T CB 1.915 70.750 68.868 -0.055 0.000 1.046 152 T HN 0.414 nan 8.240 nan 0.000 0.479 153 V N 1.815 121.686 119.914 -0.071 0.000 2.808 153 V HA 0.794 4.914 4.120 -0.000 0.000 0.308 153 V C -0.285 175.754 176.094 -0.092 0.000 1.099 153 V CA -0.795 61.434 62.300 -0.118 0.000 0.920 153 V CB 2.005 33.769 31.823 -0.097 0.000 1.014 153 V HN 1.377 nan 8.190 nan 0.000 0.425 154 S N 1.908 117.501 115.700 -0.178 0.000 2.661 154 S HA 0.859 5.329 4.470 -0.000 0.000 0.285 154 S C -1.938 172.515 174.600 -0.245 0.000 1.138 154 S CA -0.817 57.337 58.200 -0.077 0.000 0.855 154 S CB 2.061 65.243 63.200 -0.030 0.000 1.136 154 S HN 0.546 nan 8.310 nan 0.000 0.484 155 W N 0.633 121.942 121.300 0.015 0.000 2.702 155 W HA 0.581 5.240 4.660 -0.000 0.000 0.331 155 W C 0.111 176.653 176.519 0.037 0.000 1.049 155 W CA -0.272 57.097 57.345 0.039 0.000 1.230 155 W CB 0.807 30.301 29.460 0.057 0.000 1.408 155 W HN 0.986 nan 8.180 nan 0.000 0.492 156 N N 2.379 121.224 118.700 0.240 0.000 2.716 156 N HA -0.273 4.467 4.740 -0.000 0.000 0.250 156 N C 0.132 175.685 175.510 0.072 0.000 1.033 156 N CA 0.864 53.998 53.050 0.140 0.000 0.727 156 N CB -0.811 37.768 38.487 0.153 0.000 0.950 156 N HN 0.543 nan 8.380 nan 0.000 0.541 157 S N -2.748 112.971 115.700 0.032 0.000 3.476 157 S HA -0.205 4.265 4.470 -0.000 0.000 0.309 157 S C 1.372 175.985 174.600 0.023 0.000 1.222 157 S CA 1.619 59.824 58.200 0.009 0.000 0.922 157 S CB -1.563 61.639 63.200 0.004 0.000 1.023 157 S HN 1.294 nan 8.310 nan 0.000 0.591 158 G N -0.335 108.496 108.800 0.051 0.000 2.213 158 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.236 158 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.236 158 G C 0.895 175.833 174.900 0.063 0.000 0.991 158 G CA 0.906 46.039 45.100 0.056 0.000 0.629 158 G HN 1.691 nan 8.290 nan 0.000 0.517 159 A N -0.784 122.076 122.820 0.066 0.000 2.015 159 A HA 0.499 4.819 4.320 -0.000 0.000 0.219 159 A C 1.237 178.863 177.584 0.071 0.000 1.163 159 A CA 1.761 53.831 52.037 0.055 0.000 0.646 159 A CB 0.002 19.028 19.000 0.044 0.000 0.806 159 A HN 1.360 nan 8.150 nan 0.000 0.448 160 L N 0.639 121.933 121.223 0.119 0.000 2.280 160 L HA 0.500 4.840 4.340 -0.000 0.000 0.287 160 L C 0.841 177.775 176.870 0.105 0.000 1.023 160 L CA 0.875 55.787 54.840 0.120 0.000 0.819 160 L CB 1.466 43.640 42.059 0.192 0.000 1.212 160 L HN 0.262 nan 8.230 nan 0.000 0.420 161 T N -0.908 113.669 114.554 0.038 0.000 2.980 161 T HA 0.161 4.511 4.350 -0.000 0.000 0.252 161 T C 0.781 175.448 174.700 -0.056 0.000 0.962 161 T CA 0.411 62.517 62.100 0.011 0.000 0.932 161 T CB -0.136 68.739 68.868 0.013 0.000 1.188 161 T HN 0.481 nan 8.240 nan 0.000 0.500 162 S N 1.055 116.720 115.700 -0.058 0.000 2.516 162 S HA 0.446 4.916 4.470 -0.000 0.000 0.282 162 S C 1.593 176.099 174.600 -0.157 0.000 1.286 162 S CA 0.724 58.871 58.200 -0.090 0.000 1.066 162 S CB -0.524 62.643 63.200 -0.055 0.000 0.884 162 S HN 1.437 nan 8.310 nan 0.000 0.491 163 G N 2.577 111.247 108.800 -0.217 0.000 2.162 163 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 163 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 163 G C 0.197 174.814 174.900 -0.472 0.000 0.976 163 G CA 0.192 45.107 45.100 -0.308 0.000 0.655 163 G HN 1.791 nan 8.290 nan 0.000 0.533 164 V N -2.352 117.296 119.914 -0.444 0.000 2.607 164 V HA 0.818 4.938 4.120 -0.000 0.000 0.289 164 V C 0.007 175.796 176.094 -0.508 0.000 1.053 164 V CA -0.964 61.087 62.300 -0.415 0.000 0.996 164 V CB 1.328 33.032 31.823 -0.199 0.000 0.995 164 V HN 0.349 nan 8.190 nan 0.000 0.476 165 H N 1.514 120.497 119.070 -0.146 0.000 3.078 165 H HA 0.528 5.084 4.556 -0.000 0.000 0.319 165 H C -0.622 174.528 175.328 -0.297 0.000 0.995 165 H CA -0.394 55.474 56.048 -0.300 0.000 1.417 165 H CB 1.757 31.249 29.762 -0.451 0.000 1.598 165 H HN 0.828 nan 8.280 nan 0.000 0.515 166 T N 4.628 119.121 114.554 -0.100 0.000 2.770 166 T HA 0.248 4.598 4.350 -0.000 0.000 0.297 166 T C -0.166 174.493 174.700 -0.069 0.000 0.997 166 T CA -0.572 61.544 62.100 0.028 0.000 0.949 166 T CB 0.013 68.940 68.868 0.100 0.000 0.941 166 T HN 0.204 nan 8.240 nan 0.000 0.457 167 F N 3.359 123.385 119.950 0.127 0.000 2.380 167 F HA 0.417 4.944 4.527 -0.000 0.000 0.325 167 F C -1.676 174.180 175.800 0.094 0.000 1.136 167 F CA -2.455 55.603 58.000 0.097 0.000 1.171 167 F CB -0.196 38.855 39.000 0.086 0.000 1.230 167 F HN 0.320 nan 8.300 nan 0.000 0.554 168 P HA 0.182 nan 4.420 nan 0.000 0.269 168 P C -0.913 176.513 177.300 0.210 0.000 1.209 168 P CA -0.238 62.975 63.100 0.190 0.000 0.776 168 P CB 0.504 32.298 31.700 0.155 0.000 0.876 169 A N 2.403 125.337 122.820 0.190 0.000 2.406 169 A HA 0.458 4.778 4.320 -0.000 0.000 0.243 169 A C 0.015 177.732 177.584 0.223 0.000 1.082 169 A CA -0.167 52.008 52.037 0.229 0.000 0.786 169 A CB -0.067 19.075 19.000 0.236 0.000 1.029 169 A HN 0.451 nan 8.150 nan 0.000 0.495 170 V N 0.283 120.329 119.914 0.220 0.000 2.604 170 V HA 0.626 4.746 4.120 -0.000 0.000 0.305 170 V C -0.193 175.988 176.094 0.145 0.000 1.043 170 V CA -0.868 61.530 62.300 0.163 0.000 0.888 170 V CB 1.323 33.198 31.823 0.087 0.000 0.995 170 V HN 0.843 nan 8.190 nan 0.000 0.429 171 L N 4.122 125.387 121.223 0.071 0.000 2.281 171 L HA 0.439 4.779 4.340 -0.000 0.000 0.285 171 L C 0.495 177.274 176.870 -0.152 0.000 1.074 171 L CA -0.043 54.681 54.840 -0.194 0.000 0.817 171 L CB 1.082 43.030 42.059 -0.185 0.000 1.168 171 L HN 0.866 nan 8.230 nan 0.000 0.434 172 Q N 2.137 121.820 119.800 -0.195 0.000 2.316 172 Q HA 0.188 4.528 4.340 -0.000 0.000 0.215 172 Q C 1.037 176.963 176.000 -0.123 0.000 1.020 172 Q CA -0.588 55.143 55.803 -0.121 0.000 0.970 172 Q CB 1.114 29.792 28.738 -0.100 0.000 1.187 172 Q HN 0.665 nan 8.270 nan 0.000 0.546 173 S N 0.411 116.061 115.700 -0.084 0.000 2.423 173 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 173 S C 1.804 176.350 174.600 -0.090 0.000 1.014 173 S CA 1.342 59.496 58.200 -0.075 0.000 0.965 173 S CB -0.179 62.990 63.200 -0.052 0.000 0.785 173 S HN 0.727 nan 8.310 nan 0.000 0.495 174 S N 0.606 116.249 115.700 -0.096 0.000 2.555 174 S HA 0.244 4.714 4.470 -0.000 0.000 0.230 174 S C 1.626 176.137 174.600 -0.149 0.000 0.978 174 S CA 0.763 58.902 58.200 -0.102 0.000 0.934 174 S CB -0.388 62.763 63.200 -0.082 0.000 0.766 174 S HN 0.758 nan 8.310 nan 0.000 0.533 175 G N 0.423 109.113 108.800 -0.183 0.000 2.195 175 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.246 175 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.246 175 G C -0.055 174.658 174.900 -0.312 0.000 0.984 175 G CA 0.242 45.193 45.100 -0.248 0.000 0.633 175 G HN 0.533 nan 8.290 nan 0.000 0.525 176 L N -0.198 120.871 121.223 -0.256 0.000 2.375 176 L HA 0.703 5.043 4.340 -0.000 0.000 0.268 176 L C 0.574 177.220 176.870 -0.373 0.000 1.058 176 L CA -1.445 53.268 54.840 -0.212 0.000 0.803 176 L CB 0.747 42.746 42.059 -0.099 0.000 1.212 176 L HN 0.074 nan 8.230 nan 0.000 0.451 177 Y N -0.084 120.009 120.300 -0.346 0.000 2.403 177 Y HA 0.455 5.005 4.550 -0.000 0.000 0.323 177 Y C 0.446 176.022 175.900 -0.539 0.000 1.226 177 Y CA -0.177 57.608 58.100 -0.525 0.000 1.235 177 Y CB 1.862 39.812 38.460 -0.851 0.000 1.248 177 Y HN 0.441 nan 8.280 nan 0.000 0.489 178 S N 2.592 118.278 115.700 -0.024 0.000 2.548 178 S HA 0.728 5.198 4.470 -0.000 0.000 0.276 178 S C -1.842 172.908 174.600 0.250 0.000 1.129 178 S CA -0.667 57.614 58.200 0.136 0.000 0.931 178 S CB 0.768 64.024 63.200 0.093 0.000 1.068 178 S HN 0.669 nan 8.310 nan 0.000 0.480 179 L N 3.025 124.445 121.223 0.328 0.000 2.445 179 L HA 0.805 5.145 4.340 -0.000 0.000 0.262 179 L C -0.967 176.043 176.870 0.232 0.000 0.974 179 L CA -0.189 54.822 54.840 0.284 0.000 0.822 179 L CB 2.186 44.437 42.059 0.319 0.000 1.339 179 L HN 0.655 nan 8.230 nan 0.000 0.409 180 S N 1.549 117.399 115.700 0.250 0.000 2.532 180 S HA 0.699 5.169 4.470 -0.000 0.000 0.301 180 S C -1.141 173.709 174.600 0.417 0.000 1.083 180 S CA -0.478 57.883 58.200 0.268 0.000 1.025 180 S CB 1.857 65.154 63.200 0.162 0.000 1.056 180 S HN 0.618 nan 8.310 nan 0.000 0.494 181 S N 2.063 117.999 115.700 0.394 0.000 2.594 181 S HA 0.752 5.222 4.470 -0.000 0.000 0.296 181 S C -0.754 174.154 174.600 0.512 0.000 1.124 181 S CA -0.584 57.894 58.200 0.464 0.000 1.011 181 S CB 0.598 64.059 63.200 0.435 0.000 1.016 181 S HN 0.733 nan 8.310 nan 0.000 0.485 182 V N 2.227 122.365 119.914 0.373 0.000 3.126 182 V HA 1.012 5.132 4.120 -0.000 0.000 0.314 182 V C -0.705 175.274 176.094 -0.192 0.000 1.138 182 V CA -0.733 61.654 62.300 0.145 0.000 1.034 182 V CB 1.552 33.504 31.823 0.214 0.000 1.075 182 V HN 0.780 nan 8.190 nan 0.000 0.442 183 V N 1.611 121.271 119.914 -0.424 0.000 2.851 183 V HA 0.785 4.905 4.120 -0.000 0.000 0.307 183 V C -0.222 175.629 176.094 -0.404 0.000 1.129 183 V CA 0.537 62.492 62.300 -0.575 0.000 0.932 183 V CB 2.517 33.707 31.823 -1.056 0.000 1.024 183 V HN 1.483 nan 8.190 nan 0.000 0.426 184 T N 4.031 118.405 114.554 -0.300 0.000 2.824 184 T HA 0.834 5.184 4.350 -0.000 0.000 0.280 184 T C -0.297 174.271 174.700 -0.221 0.000 0.995 184 T CA -0.165 61.810 62.100 -0.208 0.000 1.009 184 T CB 1.377 70.181 68.868 -0.106 0.000 0.955 184 T HN 1.492 nan 8.240 nan 0.000 0.452 193 A N 1.294 124.061 122.820 -0.088 0.000 2.566 193 A HA 0.919 5.239 4.320 -0.000 0.000 0.292 193 A C -0.549 176.798 177.584 -0.394 0.000 1.112 193 A CA -0.821 51.065 52.037 -0.251 0.000 0.707 193 A CB 1.705 20.495 19.000 -0.350 0.000 1.302 193 A HN 0.682 nan 8.150 nan 0.000 0.409 194 T N 1.077 115.389 114.554 -0.404 0.000 2.875 194 T HA 0.591 4.941 4.350 -0.000 0.000 0.284 194 T C -1.471 172.963 174.700 -0.444 0.000 0.995 194 T CA 0.423 62.349 62.100 -0.289 0.000 1.060 194 T CB 0.220 69.023 68.868 -0.110 0.000 0.967 194 T HN 0.338 nan 8.240 nan 0.000 0.476 195 Y N 1.248 121.625 120.300 0.128 0.000 2.331 195 Y HA 0.486 5.036 4.550 -0.000 0.000 0.334 195 Y C 0.516 176.596 175.900 0.301 0.000 0.960 195 Y CA -0.835 57.407 58.100 0.236 0.000 1.130 195 Y CB 1.805 40.386 38.460 0.202 0.000 1.164 195 Y HN 0.520 nan 8.280 nan 0.000 0.458 196 T N 2.759 117.565 114.554 0.420 0.000 2.881 196 T HA 0.399 4.749 4.350 -0.000 0.000 0.290 196 T C -0.748 173.863 174.700 -0.148 0.000 1.000 196 T CA -0.738 61.450 62.100 0.146 0.000 0.978 196 T CB 0.472 69.370 68.868 0.050 0.000 0.997 196 T HN 0.760 nan 8.240 nan 0.000 0.443 197 c N 2.917 121.170 118.600 -0.578 0.000 2.330 197 c HA 0.692 5.262 4.570 -0.000 0.000 0.344 197 c C 0.032 173.801 174.090 -0.536 0.000 1.273 197 c CA -1.189 54.467 56.329 -1.121 0.000 1.879 197 c CB -1.153 40.467 42.510 -1.484 0.000 2.376 197 c HN 0.880 nan 8.230 nan 0.000 0.534 198 N N 2.251 120.682 118.700 -0.448 0.000 2.457 198 N HA 0.536 5.276 4.740 -0.000 0.000 0.250 198 N C -0.757 174.611 175.510 -0.237 0.000 0.982 198 N CA -0.415 52.483 53.050 -0.255 0.000 0.941 198 N CB 1.551 39.938 38.487 -0.168 0.000 1.120 198 N HN 0.655 nan 8.380 nan 0.000 0.505 199 V N 1.500 121.293 119.914 -0.201 0.000 2.472 199 V HA 0.392 4.512 4.120 -0.000 0.000 0.290 199 V C -0.249 175.768 176.094 -0.128 0.000 1.037 199 V CA -0.523 61.671 62.300 -0.177 0.000 0.908 199 V CB 1.690 33.401 31.823 -0.187 0.000 0.985 199 V HN 0.681 nan 8.190 nan 0.000 0.454 200 D N 2.462 122.794 120.400 -0.114 0.000 2.788 200 D HA 0.234 4.874 4.640 -0.000 0.000 0.247 200 D C -1.191 175.082 176.300 -0.045 0.000 1.236 200 D CA -0.314 53.641 54.000 -0.074 0.000 0.898 200 D CB 1.520 42.277 40.800 -0.071 0.000 1.401 200 D HN 0.781 nan 8.370 nan 0.000 0.549 201 H N 4.649 123.632 119.070 -0.145 0.000 2.541 201 H HA 0.201 4.757 4.556 -0.000 0.000 0.246 201 H C 0.571 175.848 175.328 -0.084 0.000 1.341 201 H CA -0.376 55.582 56.048 -0.149 0.000 1.469 201 H CB 0.821 30.483 29.762 -0.166 0.000 1.472 201 H HN 0.365 nan 8.280 nan 0.000 0.503 202 K N 2.036 122.299 120.400 -0.229 0.000 2.113 202 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 202 K C -0.984 175.442 176.600 -0.291 0.000 1.047 202 K CA 1.402 57.564 56.287 -0.208 0.000 0.928 202 K CB -0.524 31.892 32.500 -0.141 0.000 0.716 202 K HN 0.459 nan 8.250 nan 0.000 0.446 203 P HA -0.171 nan 4.420 nan 0.000 0.216 203 P C 1.070 178.215 177.300 -0.257 0.000 1.150 203 P CA 1.571 64.441 63.100 -0.383 0.000 0.843 203 P CB 0.076 31.494 31.700 -0.470 0.000 0.787 204 S N -3.092 112.424 115.700 -0.306 0.000 2.568 204 S HA 0.139 4.609 4.470 -0.000 0.000 0.232 204 S C 0.809 175.407 174.600 -0.002 0.000 0.975 204 S CA -0.332 57.862 58.200 -0.011 0.000 0.949 204 S CB -0.995 62.347 63.200 0.236 0.000 0.829 204 S HN -0.002 nan 8.310 nan 0.000 0.479 205 N N 1.366 120.028 118.700 -0.063 0.000 2.727 205 N HA -0.130 4.610 4.740 -0.000 0.000 0.249 205 N C -1.243 174.264 175.510 -0.006 0.000 1.048 205 N CA 1.161 54.189 53.050 -0.036 0.000 0.714 205 N CB -1.531 36.944 38.487 -0.021 0.000 0.959 205 N HN 0.584 nan 8.380 nan 0.000 0.544 206 T N 1.423 115.987 114.554 0.015 0.000 2.779 206 T HA 0.447 4.797 4.350 -0.000 0.000 0.280 206 T C 0.074 174.775 174.700 0.002 0.000 0.987 206 T CA -0.440 61.679 62.100 0.031 0.000 0.966 206 T CB 1.769 70.689 68.868 0.087 0.000 0.933 206 T HN 0.042 nan 8.240 nan 0.000 0.442 207 K N 2.299 122.686 120.400 -0.022 0.000 2.443 207 K HA 0.744 5.064 4.320 -0.000 0.000 0.252 207 K C -1.439 175.128 176.600 -0.055 0.000 0.933 207 K CA -0.865 55.396 56.287 -0.044 0.000 0.792 207 K CB 2.604 35.078 32.500 -0.042 0.000 1.185 207 K HN 0.289 nan 8.250 nan 0.000 0.425 208 V N 1.973 121.840 119.914 -0.079 0.000 2.808 208 V HA 0.272 4.392 4.120 -0.000 0.000 0.308 208 V C -1.293 174.735 176.094 -0.109 0.000 1.099 208 V CA -1.001 61.246 62.300 -0.088 0.000 0.920 208 V CB 2.276 34.037 31.823 -0.104 0.000 1.014 208 V HN 0.723 nan 8.190 nan 0.000 0.425 209 D N 3.696 124.041 120.400 -0.092 0.000 2.453 209 D HA 0.338 4.978 4.640 -0.000 0.000 0.238 209 D C -0.494 175.755 176.300 -0.084 0.000 1.088 209 D CA -0.456 53.484 54.000 -0.101 0.000 0.854 209 D CB 2.073 42.831 40.800 -0.070 0.000 1.076 209 D HN 0.208 nan 8.370 nan 0.000 0.533 210 K N 2.432 122.766 120.400 -0.110 0.000 2.293 210 K HA 0.243 4.563 4.320 -0.000 0.000 0.267 210 K C -0.272 176.317 176.600 -0.018 0.000 1.010 210 K CA -0.649 55.601 56.287 -0.063 0.000 0.875 210 K CB 1.533 33.987 32.500 -0.076 0.000 1.106 210 K HN 0.378 nan 8.250 nan 0.000 0.450 211 R N 3.143 123.661 120.500 0.031 0.000 2.340 211 R HA 0.293 4.633 4.340 -0.000 0.000 0.300 211 R C -0.520 175.858 176.300 0.130 0.000 1.069 211 R CA -0.377 55.776 56.100 0.088 0.000 0.984 211 R CB 0.687 31.029 30.300 0.069 0.000 1.003 211 R HN 0.255 nan 8.270 nan 0.000 0.459 212 V N 0.000 120.042 119.914 0.214 0.000 2.409 212 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 212 V CA 0.000 62.431 62.300 0.219 0.000 1.235 212 V CB 0.000 32.005 31.823 0.303 0.000 1.184 212 V HN 0.000 nan 8.190 nan 0.000 0.556