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 1ots_1_F DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSAAPGDKVT MTcSASSSVS YIHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLTSGVPVR FSGSGSGTSY SLTINTMEAE DAATYYcQQW SSHPQTFGGG DATA SEQUENCE TKLEILRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR A 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.261 176.300 -0.065 0.000 2.045 1 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 1 D CB 0.000 40.737 40.800 -0.104 0.000 0.688 2 I N 0.518 121.043 120.570 -0.076 0.000 2.845 2 I HA 0.087 4.257 4.170 -0.000 0.000 0.296 2 I C 0.408 176.477 176.117 -0.081 0.000 1.216 2 I CA -0.164 61.092 61.300 -0.073 0.000 1.438 2 I CB 0.272 38.218 38.000 -0.089 0.000 1.342 2 I HN 0.306 nan 8.210 nan 0.000 0.577 3 V N 7.813 127.693 119.914 -0.056 0.000 2.334 3 V HA 0.337 4.457 4.120 -0.000 0.000 0.281 3 V C 0.223 176.292 176.094 -0.042 0.000 1.016 3 V CA -0.615 61.658 62.300 -0.045 0.000 0.832 3 V CB 1.446 33.255 31.823 -0.024 0.000 0.999 3 V HN 0.406 nan 8.190 nan 0.000 0.439 4 L N 4.685 125.878 121.223 -0.050 0.000 2.264 4 L HA 0.526 4.866 4.340 -0.000 0.000 0.289 4 L C 0.230 177.099 176.870 -0.001 0.000 1.044 4 L CA -0.005 54.806 54.840 -0.048 0.000 0.807 4 L CB 1.516 43.516 42.059 -0.098 0.000 1.192 4 L HN 0.549 nan 8.230 nan 0.000 0.425 5 T N 2.964 117.530 114.554 0.019 0.000 2.772 5 T HA 0.264 4.614 4.350 -0.000 0.000 0.288 5 T C -0.281 174.466 174.700 0.077 0.000 0.994 5 T CA -0.597 61.531 62.100 0.048 0.000 0.951 5 T CB 1.062 69.956 68.868 0.043 0.000 0.933 5 T HN 0.445 nan 8.240 nan 0.000 0.447 6 Q N 2.274 122.136 119.800 0.103 0.000 2.314 6 Q HA 0.241 4.581 4.340 -0.000 0.000 0.257 6 Q C 1.143 177.224 176.000 0.134 0.000 0.975 6 Q CA -0.298 55.596 55.803 0.152 0.000 0.933 6 Q CB 1.376 30.231 28.738 0.194 0.000 1.195 6 Q HN 0.700 nan 8.270 nan 0.000 0.426 7 S N 4.144 119.927 115.700 0.138 0.000 2.557 7 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 7 S C -1.461 173.193 174.600 0.090 0.000 1.092 7 S CA 0.711 58.973 58.200 0.104 0.000 1.310 7 S CB -0.678 62.583 63.200 0.102 0.000 1.147 7 S HN 0.505 nan 8.310 nan 0.000 0.402 8 P HA 0.279 nan 4.420 nan 0.000 0.271 8 P C -0.339 177.010 177.300 0.081 0.000 1.233 8 P CA 0.275 63.418 63.100 0.071 0.000 0.764 8 P CB 0.895 32.632 31.700 0.062 0.000 0.825 9 A N 4.650 127.510 122.820 0.066 0.000 2.014 9 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 9 A C 0.831 178.449 177.584 0.056 0.000 1.163 9 A CA 1.194 53.270 52.037 0.066 0.000 0.652 9 A CB -0.382 18.650 19.000 0.053 0.000 0.808 9 A HN 0.544 nan 8.150 nan 0.000 0.449 10 I N -0.088 120.511 120.570 0.049 0.000 2.644 10 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 10 I C -0.664 175.480 176.117 0.046 0.000 1.180 10 I CA -0.440 60.887 61.300 0.044 0.000 1.040 10 I CB 2.063 40.081 38.000 0.031 0.000 1.255 10 I HN 0.432 nan 8.210 nan 0.000 0.422 11 M N 2.905 122.537 119.600 0.053 0.000 2.575 11 M HA 0.737 5.217 4.480 -0.000 0.000 0.284 11 M C -1.613 174.720 176.300 0.055 0.000 1.253 11 M CA -0.500 54.828 55.300 0.048 0.000 0.861 11 M CB 2.575 35.200 32.600 0.042 0.000 1.733 11 M HN 0.330 nan 8.290 nan 0.000 0.462 12 S N 0.814 116.544 115.700 0.050 0.000 2.526 12 S HA 0.994 5.464 4.470 -0.000 0.000 0.293 12 S C -1.229 173.396 174.600 0.042 0.000 1.092 12 S CA -0.606 57.631 58.200 0.062 0.000 0.980 12 S CB 1.992 65.240 63.200 0.080 0.000 1.048 12 S HN 0.966 nan 8.310 nan 0.000 0.483 13 A N 1.362 124.204 122.820 0.037 0.000 2.589 13 A HA 0.837 5.157 4.320 -0.000 0.000 0.296 13 A C -1.043 176.544 177.584 0.005 0.000 1.062 13 A CA -0.655 51.389 52.037 0.013 0.000 0.686 13 A CB 0.980 19.974 19.000 -0.010 0.000 1.282 13 A HN 1.083 nan 8.150 nan 0.000 0.404 14 A N 2.297 125.115 122.820 -0.003 0.000 2.320 14 A HA 0.714 5.034 4.320 -0.000 0.000 0.287 14 A C -2.550 175.016 177.584 -0.030 0.000 1.181 14 A CA -1.526 50.501 52.037 -0.016 0.000 0.831 14 A CB -0.412 18.583 19.000 -0.008 0.000 1.102 14 A HN 0.483 nan 8.150 nan 0.000 0.513 15 P HA 0.118 nan 4.420 nan 0.000 0.261 15 P C 1.117 178.393 177.300 -0.039 0.000 1.165 15 P CA 2.388 65.463 63.100 -0.042 0.000 0.759 15 P CB 0.501 32.175 31.700 -0.044 0.000 0.772 16 G N 1.765 110.538 108.800 -0.045 0.000 2.201 16 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.212 16 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.212 16 G C 0.034 174.906 174.900 -0.046 0.000 0.994 16 G CA -0.387 44.688 45.100 -0.042 0.000 0.644 16 G HN 0.487 nan 8.290 nan 0.000 0.508 17 D N 0.613 120.983 120.400 -0.049 0.000 2.313 17 D HA 0.443 5.083 4.640 -0.000 0.000 0.247 17 D C 0.426 176.683 176.300 -0.071 0.000 1.094 17 D CA -0.048 53.922 54.000 -0.049 0.000 0.925 17 D CB 1.106 41.882 40.800 -0.040 0.000 1.188 17 D HN 0.319 nan 8.370 nan 0.000 0.430 18 K N 1.361 121.719 120.400 -0.070 0.000 2.262 18 K HA 0.341 4.661 4.320 -0.000 0.000 0.282 18 K C -1.201 175.341 176.600 -0.097 0.000 1.066 18 K CA -0.504 55.728 56.287 -0.091 0.000 0.901 18 K CB 0.522 32.978 32.500 -0.075 0.000 1.089 18 K HN 0.089 nan 8.250 nan 0.000 0.476 19 V N 3.848 123.680 119.914 -0.136 0.000 2.435 19 V HA 0.365 4.485 4.120 -0.000 0.000 0.290 19 V C -0.520 175.479 176.094 -0.157 0.000 1.030 19 V CA -0.588 61.632 62.300 -0.133 0.000 0.881 19 V CB 1.871 33.604 31.823 -0.150 0.000 0.983 19 V HN 0.873 nan 8.190 nan 0.000 0.445 20 T N 5.897 120.384 114.554 -0.112 0.000 2.937 20 T HA 0.572 4.922 4.350 -0.000 0.000 0.297 20 T C -0.460 174.201 174.700 -0.065 0.000 0.991 20 T CA -0.512 61.523 62.100 -0.110 0.000 0.990 20 T CB 1.225 70.049 68.868 -0.073 0.000 0.991 20 T HN 0.696 nan 8.240 nan 0.000 0.440 21 M N 0.994 120.546 119.600 -0.081 0.000 2.436 21 M HA 0.731 5.211 4.480 -0.000 0.000 0.331 21 M C -0.733 175.650 176.300 0.138 0.000 1.135 21 M CA -0.622 54.695 55.300 0.028 0.000 0.987 21 M CB 1.678 34.305 32.600 0.044 0.000 1.687 21 M HN 0.232 nan 8.290 nan 0.000 0.445 22 T N 1.717 116.393 114.554 0.204 0.000 2.902 22 T HA 0.466 4.816 4.350 -0.000 0.000 0.283 22 T C -1.142 173.762 174.700 0.340 0.000 1.009 22 T CA -0.479 61.780 62.100 0.266 0.000 1.051 22 T CB 1.282 70.246 68.868 0.161 0.000 0.999 22 T HN 0.837 nan 8.240 nan 0.000 0.474 23 c N 3.680 122.492 118.600 0.353 0.000 2.653 23 c HA 0.628 5.198 4.570 -0.000 0.000 0.291 23 c C 0.115 174.297 174.090 0.153 0.000 1.064 23 c CA -0.555 55.892 56.329 0.197 0.000 1.469 23 c CB -1.293 41.220 42.510 0.005 0.000 1.861 23 c HN 0.838 nan 8.230 nan 0.000 0.434 24 S N 3.197 118.964 115.700 0.112 0.000 2.562 24 S HA 0.770 5.240 4.470 -0.000 0.000 0.275 24 S C 0.197 174.825 174.600 0.046 0.000 1.281 24 S CA -0.264 57.993 58.200 0.096 0.000 1.045 24 S CB 1.383 64.630 63.200 0.079 0.000 0.962 24 S HN 1.086 nan 8.310 nan 0.000 0.503 25 A N 1.632 124.480 122.820 0.047 0.000 2.337 25 A HA 0.586 4.906 4.320 -0.000 0.000 0.329 25 A C 1.136 178.729 177.584 0.015 0.000 1.146 25 A CA -0.569 51.472 52.037 0.005 0.000 0.800 25 A CB 0.730 19.723 19.000 -0.013 0.000 1.220 25 A HN 0.847 nan 8.150 nan 0.000 0.472 26 S N 1.319 117.019 115.700 -0.000 0.000 2.383 26 S HA -0.025 4.445 4.470 -0.000 0.000 0.227 26 S C 1.048 175.654 174.600 0.008 0.000 1.026 26 S CA 1.507 59.709 58.200 0.004 0.000 0.981 26 S CB -0.290 62.907 63.200 -0.005 0.000 0.818 26 S HN 0.653 nan 8.310 nan 0.000 0.472 27 S N 0.356 116.059 115.700 0.004 0.000 2.788 27 S HA 0.629 5.099 4.470 -0.000 0.000 0.291 27 S C -0.319 174.294 174.600 0.022 0.000 1.061 27 S CA -0.682 57.526 58.200 0.012 0.000 0.923 27 S CB 1.200 64.404 63.200 0.006 0.000 1.339 27 S HN 0.356 nan 8.310 nan 0.000 0.591 28 S N 0.938 116.655 115.700 0.027 0.000 2.480 28 S HA 0.681 5.151 4.470 -0.000 0.000 0.286 28 S C -0.515 174.105 174.600 0.034 0.000 1.180 28 S CA -0.597 57.630 58.200 0.044 0.000 1.075 28 S CB -0.063 63.165 63.200 0.046 0.000 0.996 28 S HN 0.657 nan 8.310 nan 0.000 0.487 29 V N 1.881 121.821 119.914 0.043 0.000 3.158 29 V HA 1.034 5.154 4.120 -0.000 0.000 0.311 29 V C -0.629 175.483 176.094 0.030 0.000 1.181 29 V CA -0.764 61.524 62.300 -0.021 0.000 1.054 29 V CB 1.530 33.250 31.823 -0.171 0.000 1.085 29 V HN 1.035 nan 8.190 nan 0.000 0.446 30 S N -1.015 114.670 115.700 -0.025 0.000 2.537 30 S HA 0.690 5.159 4.470 -0.000 0.000 0.271 30 S C -1.013 173.576 174.600 -0.019 0.000 1.148 30 S CA -0.444 57.754 58.200 -0.004 0.000 0.868 30 S CB 0.857 64.067 63.200 0.017 0.000 1.115 30 S HN 1.799 nan 8.310 nan 0.000 0.461 31 Y N 0.429 120.815 120.300 0.143 0.000 3.125 31 Y HA -0.199 4.351 4.550 -0.000 0.000 0.200 31 Y C 0.562 176.401 175.900 -0.102 0.000 1.373 31 Y CA 0.562 58.734 58.100 0.119 0.000 1.180 31 Y CB -1.787 36.764 38.460 0.152 0.000 1.381 31 Y HN 0.862 nan 8.280 nan 0.000 0.501 32 I N -1.257 119.194 120.570 -0.199 0.000 2.779 32 I HA 0.402 4.572 4.170 -0.000 0.000 0.285 32 I C 0.612 176.656 176.117 -0.121 0.000 1.134 32 I CA -0.431 60.610 61.300 -0.431 0.000 1.398 32 I CB 0.785 38.381 38.000 -0.675 0.000 1.404 32 I HN 0.097 nan 8.210 nan 0.000 0.587 33 H N 3.061 122.133 119.070 0.004 0.000 2.533 33 H HA 0.466 5.022 4.556 0.000 0.000 0.343 33 H C -1.592 173.746 175.328 0.016 0.000 1.160 33 H CA -0.928 55.189 56.048 0.116 0.000 1.218 33 H CB 1.132 30.985 29.762 0.152 0.000 1.566 33 H HN 0.696 nan 8.280 nan 0.000 0.522 34 W N 1.231 122.664 121.300 0.222 0.000 2.702 34 W HA 0.412 5.072 4.660 -0.000 0.000 0.331 34 W C -1.036 175.576 176.519 0.155 0.000 1.049 34 W CA -0.547 56.975 57.345 0.297 0.000 1.230 34 W CB 1.079 30.730 29.460 0.318 0.000 1.408 34 W HN 0.380 nan 8.180 nan 0.000 0.492 35 Y N 1.271 121.961 120.300 0.650 0.000 2.468 35 Y HA 0.386 4.936 4.550 -0.000 0.000 0.342 35 Y C 0.054 176.142 175.900 0.314 0.000 1.021 35 Y CA -1.403 56.985 58.100 0.479 0.000 1.079 35 Y CB 1.984 40.688 38.460 0.406 0.000 1.226 35 Y HN 0.302 nan 8.280 nan 0.000 0.460 36 Q N 2.796 122.692 119.800 0.161 0.000 2.293 36 Q HA 0.372 4.711 4.340 -0.000 0.000 0.261 36 Q C -1.438 174.389 176.000 -0.288 0.000 0.960 36 Q CA -0.823 54.738 55.803 -0.403 0.000 0.882 36 Q CB 1.623 29.682 28.738 -1.133 0.000 1.275 36 Q HN 0.812 nan 8.270 nan 0.000 0.445 37 Q N 3.768 123.342 119.800 -0.376 0.000 2.320 37 Q HA 0.340 4.679 4.340 -0.000 0.000 0.268 37 Q C -1.507 174.332 176.000 -0.267 0.000 1.023 37 Q CA -0.505 55.177 55.803 -0.202 0.000 0.744 37 Q CB 1.412 30.134 28.738 -0.027 0.000 1.246 37 Q HN 0.496 nan 8.270 nan 0.000 0.462 38 K N 1.602 121.879 120.400 -0.205 0.000 2.143 38 K HA 0.345 4.665 4.320 -0.000 0.000 0.272 38 K C -0.374 176.165 176.600 -0.102 0.000 1.001 38 K CA -0.473 55.710 56.287 -0.173 0.000 0.915 38 K CB 1.400 33.811 32.500 -0.148 0.000 1.047 38 K HN 0.561 nan 8.250 nan 0.000 0.458 39 S N 1.243 116.891 115.700 -0.086 0.000 2.702 39 S HA 0.036 4.506 4.470 -0.000 0.000 0.314 39 S C 1.275 175.854 174.600 -0.036 0.000 1.244 39 S CA 1.024 59.196 58.200 -0.047 0.000 1.058 39 S CB 0.080 63.261 63.200 -0.031 0.000 0.783 39 S HN 0.972 nan 8.310 nan 0.000 0.503 40 G N 2.192 110.978 108.800 -0.023 0.000 2.195 40 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.246 40 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.246 40 G C 0.234 175.124 174.900 -0.018 0.000 0.984 40 G CA 0.305 45.395 45.100 -0.017 0.000 0.633 40 G HN 0.944 nan 8.290 nan 0.000 0.525 41 T N 0.095 114.635 114.554 -0.024 0.000 2.924 41 T HA 0.644 4.994 4.350 -0.000 0.000 0.291 41 T C 0.611 175.305 174.700 -0.011 0.000 1.045 41 T CA 0.663 62.753 62.100 -0.017 0.000 1.015 41 T CB 1.406 70.262 68.868 -0.019 0.000 1.103 41 T HN 0.454 nan 8.240 nan 0.000 0.496 42 S N 3.775 119.476 115.700 0.002 0.000 2.579 42 S HA 0.321 4.791 4.470 -0.000 0.000 0.275 42 S C -2.314 172.306 174.600 0.034 0.000 1.345 42 S CA -0.659 57.546 58.200 0.009 0.000 1.031 42 S CB 0.256 63.466 63.200 0.018 0.000 0.892 42 S HN 0.597 nan 8.310 nan 0.000 0.529 43 P HA 0.246 nan 4.420 nan 0.000 0.269 43 P C -0.754 176.683 177.300 0.227 0.000 1.215 43 P CA -0.157 63.019 63.100 0.127 0.000 0.780 43 P CB 0.415 32.157 31.700 0.071 0.000 0.898 44 K N 1.423 122.016 120.400 0.321 0.000 2.471 44 K HA 0.328 4.648 4.320 -0.000 0.000 0.252 44 K C -0.296 176.597 176.600 0.489 0.000 0.938 44 K CA -0.882 55.629 56.287 0.372 0.000 0.796 44 K CB 2.062 34.746 32.500 0.307 0.000 1.161 44 K HN 0.292 nan 8.250 nan 0.000 0.425 45 R N 2.675 123.402 120.500 0.378 0.000 2.458 45 R HA -0.065 4.275 4.340 -0.000 0.000 0.303 45 R C 0.063 176.519 176.300 0.260 0.000 1.013 45 R CA 0.510 56.640 56.100 0.050 0.000 1.026 45 R CB 0.344 30.642 30.300 -0.003 0.000 0.948 45 R HN 0.760 nan 8.270 nan 0.000 0.417 46 W N 4.774 126.039 121.300 -0.058 0.000 3.103 46 W HA 0.217 4.877 4.660 -0.000 0.000 0.258 46 W C -0.056 176.490 176.519 0.046 0.000 1.001 46 W CA 0.069 57.408 57.345 -0.009 0.000 1.940 46 W CB 0.529 30.010 29.460 0.034 0.000 1.116 46 W HN 0.379 nan 8.180 nan 0.000 0.600 47 I N 1.096 121.866 120.570 0.333 0.000 2.509 47 I HA 0.246 4.416 4.170 -0.000 0.000 0.293 47 I C -0.786 175.567 176.117 0.393 0.000 1.020 47 I CA -1.109 60.351 61.300 0.268 0.000 1.088 47 I CB 1.745 39.906 38.000 0.270 0.000 1.267 47 I HN -0.045 nan 8.210 nan 0.000 0.430 48 Y N 1.633 122.038 120.300 0.175 0.000 2.633 48 Y HA 0.505 5.055 4.550 -0.000 0.000 0.339 48 Y C -0.128 175.982 175.900 0.351 0.000 1.045 48 Y CA -1.387 56.837 58.100 0.207 0.000 1.098 48 Y CB 0.669 39.037 38.460 -0.154 0.000 1.296 48 Y HN 0.529 nan 8.280 nan 0.000 0.494 49 D N 1.179 122.000 120.400 0.700 0.000 2.692 49 D HA -0.223 4.417 4.640 -0.000 0.000 0.233 49 D C 0.709 177.315 176.300 0.510 0.000 1.172 49 D CA 1.803 56.173 54.000 0.618 0.000 0.636 49 D CB -1.434 39.593 40.800 0.378 0.000 1.028 49 D HN 0.939 nan 8.370 nan 0.000 0.419 50 T N -3.122 111.705 114.554 0.454 0.000 11.175 50 T HA -0.337 4.013 4.350 -0.000 0.000 0.406 50 T C 1.078 175.962 174.700 0.307 0.000 1.540 50 T CA 2.725 65.071 62.100 0.410 0.000 2.506 50 T CB -1.276 67.791 68.868 0.332 0.000 2.817 50 T HN 0.692 nan 8.240 nan 0.000 0.982 51 S N -0.921 114.876 115.700 0.162 0.000 2.904 51 S HA 0.340 4.810 4.470 -0.000 0.000 0.260 51 S C -0.267 174.289 174.600 -0.073 0.000 1.000 51 S CA -0.680 57.553 58.200 0.056 0.000 1.274 51 S CB 0.592 63.821 63.200 0.048 0.000 1.196 51 S HN 0.504 nan 8.310 nan 0.000 0.678 52 K N 2.056 122.313 120.400 -0.238 0.000 2.234 52 K HA 0.480 4.800 4.320 -0.000 0.000 0.282 52 K C -0.598 175.745 176.600 -0.428 0.000 1.039 52 K CA -0.372 55.625 56.287 -0.483 0.000 0.928 52 K CB 1.133 32.984 32.500 -1.082 0.000 1.039 52 K HN 0.303 nan 8.250 nan 0.000 0.470 53 L N 2.578 123.655 121.223 -0.243 0.000 2.350 53 L HA 0.185 4.525 4.340 -0.000 0.000 0.275 53 L C 0.547 177.378 176.870 -0.066 0.000 1.099 53 L CA -0.414 54.320 54.840 -0.176 0.000 0.808 53 L CB 1.083 43.035 42.059 -0.178 0.000 1.149 53 L HN 0.661 nan 8.230 nan 0.000 0.442 54 T N 0.977 115.496 114.554 -0.058 0.000 2.868 54 T HA 0.015 4.365 4.350 -0.000 0.000 0.292 54 T C 0.434 175.066 174.700 -0.114 0.000 1.028 54 T CA -0.353 61.766 62.100 0.031 0.000 1.059 54 T CB 1.211 70.057 68.868 -0.037 0.000 0.991 54 T HN 0.630 nan 8.240 nan 0.000 0.531 55 S N 0.757 116.422 115.700 -0.057 0.000 2.544 55 S HA 0.369 4.839 4.470 -0.000 0.000 0.290 55 S C 1.459 175.978 174.600 -0.134 0.000 1.276 55 S CA 0.677 58.830 58.200 -0.078 0.000 1.075 55 S CB -0.787 62.389 63.200 -0.040 0.000 0.849 55 S HN 1.233 nan 8.310 nan 0.000 0.494 56 G N 2.929 111.640 108.800 -0.149 0.000 2.176 56 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.232 56 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.232 56 G C -0.011 174.716 174.900 -0.287 0.000 0.986 56 G CA -0.048 44.957 45.100 -0.158 0.000 0.643 56 G HN 1.007 nan 8.290 nan 0.000 0.522 57 V N 4.071 123.709 119.914 -0.460 0.000 2.385 57 V HA 0.408 4.528 4.120 -0.000 0.000 0.269 57 V C -1.020 174.881 176.094 -0.322 0.000 1.043 57 V CA -1.336 60.513 62.300 -0.752 0.000 0.906 57 V CB 1.163 32.265 31.823 -1.202 0.000 0.995 57 V HN 0.290 nan 8.190 nan 0.000 0.467 58 P HA -0.050 nan 4.420 nan 0.000 0.264 58 P C 1.039 178.410 177.300 0.120 0.000 1.179 58 P CA 0.265 63.412 63.100 0.078 0.000 0.763 58 P CB 0.840 32.678 31.700 0.228 0.000 0.806 59 V N 1.802 121.754 119.914 0.062 0.000 3.241 59 V HA -0.205 3.915 4.120 -0.000 0.000 0.269 59 V C 2.232 178.360 176.094 0.057 0.000 1.151 59 V CA 1.446 63.771 62.300 0.042 0.000 1.158 59 V CB -1.475 30.353 31.823 0.007 0.000 0.764 59 V HN 0.602 nan 8.190 nan 0.000 0.508 60 R N -0.514 120.039 120.500 0.088 0.000 2.189 60 R HA 0.041 4.381 4.340 -0.000 0.000 0.223 60 R C 0.403 176.643 176.300 -0.100 0.000 1.092 60 R CA 0.563 56.648 56.100 -0.025 0.000 0.989 60 R CB -0.550 29.709 30.300 -0.068 0.000 0.876 60 R HN 0.473 nan 8.270 nan 0.000 0.457 61 F N 2.203 122.133 119.950 -0.034 0.000 2.427 61 F HA 0.238 4.765 4.527 0.000 0.000 0.352 61 F C 0.490 176.232 175.800 -0.097 0.000 1.100 61 F CA -0.065 57.902 58.000 -0.055 0.000 1.191 61 F CB 1.553 40.554 39.000 0.001 0.000 1.128 61 F HN 0.097 nan 8.300 nan 0.000 0.533 62 S N 1.712 117.427 115.700 0.025 0.000 2.546 62 S HA 0.858 5.328 4.470 -0.000 0.000 0.272 62 S C -0.703 173.854 174.600 -0.072 0.000 1.140 62 S CA -0.755 57.430 58.200 -0.025 0.000 0.920 62 S CB 1.564 64.735 63.200 -0.049 0.000 1.083 62 S HN 0.925 nan 8.310 nan 0.000 0.476 63 G N 0.673 109.451 108.800 -0.038 0.000 2.453 63 G HA2 0.793 4.753 3.960 -0.000 0.000 0.323 63 G HA3 0.793 4.753 3.960 -0.000 0.000 0.323 63 G C -0.437 174.493 174.900 0.050 0.000 1.198 63 G CA -0.298 44.793 45.100 -0.014 0.000 0.959 63 G HN 1.723 nan 8.290 nan 0.000 0.482 64 S N -0.764 114.996 115.700 0.099 0.000 2.755 64 S HA 0.921 5.391 4.470 -0.000 0.000 0.286 64 S C -0.007 174.590 174.600 -0.005 0.000 1.207 64 S CA 0.524 58.746 58.200 0.038 0.000 0.892 64 S CB 1.246 64.432 63.200 -0.023 0.000 1.240 64 S HN 2.715 nan 8.310 nan 0.000 0.525 65 G N -0.181 108.485 108.800 -0.224 0.000 2.541 65 G HA2 0.462 4.422 3.960 -0.000 0.000 0.686 65 G HA3 0.462 4.422 3.960 -0.000 0.000 0.686 65 G C -0.501 173.766 174.900 -1.055 0.000 1.286 65 G CA 0.261 45.004 45.100 -0.594 0.000 0.894 65 G HN 2.501 nan 8.290 nan 0.000 0.575 66 S N -1.127 113.858 115.700 -1.191 0.000 2.586 66 S HA 0.890 5.360 4.470 -0.000 0.000 0.277 66 S C 1.118 175.554 174.600 -0.273 0.000 1.131 66 S CA 0.692 58.458 58.200 -0.722 0.000 0.848 66 S CB 1.256 64.264 63.200 -0.320 0.000 1.091 66 S HN 3.137 nan 8.310 nan 0.000 0.453 67 G N 2.080 110.910 108.800 0.049 0.000 2.846 67 G HA2 -0.373 3.586 3.960 -0.000 0.000 0.317 67 G HA3 -0.373 3.586 3.960 -0.000 0.000 0.317 67 G C 0.934 175.976 174.900 0.235 0.000 1.210 67 G CA 1.658 46.829 45.100 0.118 0.000 0.972 67 G HN 2.255 nan 8.290 nan 0.000 0.567 68 T N -1.844 112.803 114.554 0.155 0.000 3.023 68 T HA 0.549 4.899 4.350 -0.000 0.000 0.253 68 T C 0.856 175.679 174.700 0.205 0.000 1.038 68 T CA 1.323 63.519 62.100 0.159 0.000 0.962 68 T CB 0.355 69.272 68.868 0.081 0.000 1.018 68 T HN 1.889 nan 8.240 nan 0.000 0.521 69 S N 0.669 116.479 115.700 0.183 0.000 2.659 69 S HA 0.724 5.194 4.470 -0.000 0.000 0.312 69 S C -1.562 173.106 174.600 0.113 0.000 1.114 69 S CA -0.746 57.557 58.200 0.171 0.000 1.063 69 S CB 0.967 64.204 63.200 0.061 0.000 0.996 69 S HN 0.240 nan 8.310 nan 0.000 0.478 70 Y N 1.398 121.767 120.300 0.115 0.000 2.598 70 Y HA 0.796 5.345 4.550 -0.000 0.000 0.340 70 Y C 0.357 176.450 175.900 0.322 0.000 1.038 70 Y CA -0.724 57.496 58.100 0.201 0.000 1.100 70 Y CB 2.472 41.068 38.460 0.226 0.000 1.281 70 Y HN 0.956 nan 8.280 nan 0.000 0.488 71 S N 1.171 117.153 115.700 0.470 0.000 2.543 71 S HA 0.614 5.084 4.470 -0.000 0.000 0.271 71 S C -1.864 172.708 174.600 -0.047 0.000 1.148 71 S CA -0.864 57.503 58.200 0.278 0.000 0.914 71 S CB 1.280 64.539 63.200 0.099 0.000 1.096 71 S HN 0.769 nan 8.310 nan 0.000 0.471 72 L N 2.450 123.336 121.223 -0.561 0.000 2.282 72 L HA 0.778 5.118 4.340 -0.000 0.000 0.288 72 L C -0.902 175.684 176.870 -0.473 0.000 1.033 72 L CA 0.151 54.455 54.840 -0.894 0.000 0.807 72 L CB 1.649 42.625 42.059 -1.805 0.000 1.209 72 L HN 0.919 nan 8.230 nan 0.000 0.423 73 T N 5.918 120.273 114.554 -0.332 0.000 2.876 73 T HA 0.555 4.905 4.350 -0.000 0.000 0.289 73 T C -0.416 174.083 174.700 -0.335 0.000 1.014 73 T CA -0.294 61.641 62.100 -0.275 0.000 0.986 73 T CB 1.420 70.181 68.868 -0.179 0.000 1.021 73 T HN 0.419 nan 8.240 nan 0.000 0.458 74 I N 3.046 123.378 120.570 -0.396 0.000 2.371 74 I HA 0.347 4.517 4.170 -0.000 0.000 0.282 74 I C 0.053 175.990 176.117 -0.300 0.000 1.031 74 I CA -0.879 60.110 61.300 -0.519 0.000 1.180 74 I CB 0.873 38.457 38.000 -0.693 0.000 1.336 74 I HN 0.447 nan 8.210 nan 0.000 0.467 75 N N 5.024 123.589 118.700 -0.225 0.000 2.508 75 N HA 0.126 4.866 4.740 -0.000 0.000 0.253 75 N C -0.670 174.762 175.510 -0.129 0.000 1.145 75 N CA 0.665 53.630 53.050 -0.142 0.000 0.973 75 N CB 0.113 38.539 38.487 -0.101 0.000 1.305 75 N HN 0.646 nan 8.380 nan 0.000 0.506 76 T N 2.037 116.514 114.554 -0.127 0.000 1.616 76 T HA -0.196 4.154 4.350 -0.000 0.000 0.650 76 T C -0.316 174.304 174.700 -0.134 0.000 0.943 76 T CA 0.003 62.041 62.100 -0.102 0.000 3.446 76 T CB -0.865 67.962 68.868 -0.069 0.000 2.003 76 T HN 0.559 nan 8.240 nan 0.000 0.436 77 M N 3.111 122.630 119.600 -0.135 0.000 2.250 77 M HA 0.409 4.889 4.480 -0.000 0.000 0.344 77 M C -0.053 176.202 176.300 -0.075 0.000 1.150 77 M CA 0.106 55.317 55.300 -0.148 0.000 1.147 77 M CB 0.767 33.288 32.600 -0.133 0.000 1.498 77 M HN 0.446 nan 8.290 nan 0.000 0.461 78 E N 2.334 122.511 120.200 -0.038 0.000 2.207 78 E HA 0.434 4.784 4.350 -0.000 0.000 0.270 78 E C 0.363 176.975 176.600 0.019 0.000 0.927 78 E CA -0.144 56.260 56.400 0.006 0.000 0.799 78 E CB 1.824 31.555 29.700 0.052 0.000 1.172 78 E HN 0.799 nan 8.360 nan 0.000 0.404 79 A N 2.792 125.610 122.820 -0.002 0.000 1.986 79 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 79 A C 1.594 179.182 177.584 0.007 0.000 1.171 79 A CA 2.188 54.215 52.037 -0.018 0.000 0.640 79 A CB -0.616 18.355 19.000 -0.049 0.000 0.811 79 A HN 0.719 nan 8.150 nan 0.000 0.451 80 E N -0.482 119.741 120.200 0.038 0.000 2.401 80 E HA -0.186 4.164 4.350 -0.000 0.000 0.199 80 E C 0.308 176.967 176.600 0.099 0.000 1.023 80 E CA 1.061 57.495 56.400 0.057 0.000 0.859 80 E CB -0.358 29.392 29.700 0.084 0.000 0.780 80 E HN 0.467 nan 8.360 nan 0.000 0.523 81 D N 1.452 121.941 120.400 0.148 0.000 2.363 81 D HA 0.064 4.704 4.640 -0.000 0.000 0.226 81 D C 0.192 176.598 176.300 0.177 0.000 1.020 81 D CA 0.595 54.751 54.000 0.259 0.000 0.892 81 D CB 0.055 41.024 40.800 0.281 0.000 0.900 81 D HN 0.306 nan 8.370 nan 0.000 0.531 82 A N 0.653 123.508 122.820 0.057 0.000 2.515 82 A HA 0.485 4.805 4.320 -0.000 0.000 0.263 82 A C 0.468 178.000 177.584 -0.087 0.000 1.096 82 A CA 0.485 52.524 52.037 0.005 0.000 0.769 82 A CB -0.042 18.938 19.000 -0.033 0.000 1.040 82 A HN 0.206 nan 8.150 nan 0.000 0.505 83 A N 2.251 124.977 122.820 -0.156 0.000 2.410 83 A HA 0.715 5.035 4.320 -0.000 0.000 0.300 83 A C -0.320 177.000 177.584 -0.440 0.000 1.077 83 A CA -0.380 51.443 52.037 -0.357 0.000 0.610 83 A CB 0.173 18.820 19.000 -0.589 0.000 1.371 83 A HN 0.848 nan 8.150 nan 0.000 0.510 84 T N 1.184 115.423 114.554 -0.526 0.000 2.771 84 T HA 0.596 4.946 4.350 -0.000 0.000 0.281 84 T C -1.425 172.832 174.700 -0.739 0.000 0.982 84 T CA 0.382 62.170 62.100 -0.520 0.000 0.978 84 T CB 0.081 68.658 68.868 -0.485 0.000 0.930 84 T HN 0.334 nan 8.240 nan 0.000 0.447 85 Y N 2.302 122.449 120.300 -0.255 0.000 2.335 85 Y HA 0.418 4.968 4.550 -0.000 0.000 0.339 85 Y C -0.256 175.658 175.900 0.024 0.000 0.987 85 Y CA -0.954 57.122 58.100 -0.040 0.000 1.140 85 Y CB 0.784 39.336 38.460 0.152 0.000 1.173 85 Y HN 0.614 nan 8.280 nan 0.000 0.486 86 Y N 2.759 123.335 120.300 0.459 0.000 2.331 86 Y HA 0.413 4.962 4.550 -0.000 0.000 0.338 86 Y C 0.383 176.510 175.900 0.378 0.000 0.976 86 Y CA -1.256 57.058 58.100 0.357 0.000 1.137 86 Y CB 0.942 39.531 38.460 0.215 0.000 1.172 86 Y HN 0.686 nan 8.280 nan 0.000 0.478 87 c N 3.016 121.703 118.600 0.145 0.000 2.405 87 c HA 0.670 5.239 4.570 -0.000 0.000 0.365 87 c C -0.394 173.635 174.090 -0.103 0.000 1.233 87 c CA -0.532 55.509 56.329 -0.481 0.000 2.230 87 c CB 1.078 42.822 42.510 -1.278 0.000 2.443 87 c HN 0.850 nan 8.230 nan 0.000 0.556 88 Q N 1.877 121.576 119.800 -0.169 0.000 2.345 88 Q HA 0.533 4.872 4.340 -0.000 0.000 0.275 88 Q C -1.501 174.295 176.000 -0.340 0.000 1.063 88 Q CA -0.044 55.623 55.803 -0.226 0.000 0.819 88 Q CB 2.463 31.137 28.738 -0.107 0.000 1.356 88 Q HN 1.014 nan 8.270 nan 0.000 0.418 89 Q N 1.630 121.204 119.800 -0.376 0.000 2.399 89 Q HA 0.557 4.897 4.340 -0.000 0.000 0.276 89 Q C -1.053 174.857 176.000 -0.151 0.000 1.098 89 Q CA -0.501 55.119 55.803 -0.305 0.000 0.827 89 Q CB 1.644 30.213 28.738 -0.282 0.000 1.386 89 Q HN 0.706 nan 8.270 nan 0.000 0.443 90 W N 1.650 122.814 121.300 -0.227 0.000 0.946 90 W HA 0.226 4.886 4.660 -0.000 0.000 0.183 90 W C -0.074 176.424 176.519 -0.035 0.000 0.724 90 W CA 0.077 57.357 57.345 -0.108 0.000 1.066 90 W CB 0.371 29.806 29.460 -0.042 0.000 0.789 90 W HN 0.891 nan 8.180 nan 0.000 0.380 91 S N -0.458 115.347 115.700 0.176 0.000 2.607 91 S HA 0.226 4.696 4.470 -0.000 0.000 0.224 91 S C 0.625 175.311 174.600 0.144 0.000 0.969 91 S CA 0.370 58.651 58.200 0.134 0.000 0.927 91 S CB 0.313 63.565 63.200 0.086 0.000 0.772 91 S HN -0.050 nan 8.310 nan 0.000 0.533 92 S N -0.085 115.726 115.700 0.185 0.000 2.564 92 S HA 0.535 5.005 4.470 -0.000 0.000 0.274 92 S C -1.297 173.464 174.600 0.267 0.000 1.124 92 S CA -0.863 57.439 58.200 0.171 0.000 0.869 92 S CB 1.583 64.826 63.200 0.072 0.000 1.105 92 S HN 0.574 nan 8.310 nan 0.000 0.472 93 H N 1.933 121.089 119.070 0.145 0.000 2.569 93 H HA 0.659 5.215 4.556 -0.000 0.000 0.357 93 H C -2.404 172.934 175.328 0.018 0.000 1.153 93 H CA -1.387 54.746 56.048 0.143 0.000 1.193 93 H CB 1.102 31.011 29.762 0.246 0.000 1.602 93 H HN 0.390 nan 8.280 nan 0.000 0.523 94 P HA 0.111 nan 4.420 nan 0.000 0.276 94 P C -1.023 175.847 177.300 -0.716 0.000 1.252 94 P CA -0.802 61.703 63.100 -0.992 0.000 0.802 94 P CB 1.030 32.257 31.700 -0.789 0.000 1.035 95 Q N 0.590 119.668 119.800 -1.203 0.000 2.392 95 Q HA 0.335 4.675 4.340 -0.000 0.000 0.262 95 Q C -0.041 175.497 176.000 -0.769 0.000 1.003 95 Q CA -0.018 55.101 55.803 -1.140 0.000 0.888 95 Q CB -0.763 26.852 28.738 -1.873 0.000 1.260 95 Q HN 0.589 nan 8.270 nan 0.000 0.435 96 T N -1.482 112.706 114.554 -0.611 0.000 2.906 96 T HA 0.780 5.130 4.350 -0.000 0.000 0.295 96 T C -0.780 173.613 174.700 -0.511 0.000 1.075 96 T CA -0.727 61.102 62.100 -0.451 0.000 1.005 96 T CB 0.838 69.552 68.868 -0.257 0.000 1.136 96 T HN 0.352 nan 8.240 nan 0.000 0.498 97 F N 0.248 120.072 119.950 -0.209 0.000 2.522 97 F HA 0.689 5.216 4.527 -0.000 0.000 0.324 97 F C 1.178 176.908 175.800 -0.117 0.000 1.077 97 F CA -0.496 57.397 58.000 -0.178 0.000 0.944 97 F CB 1.844 40.694 39.000 -0.251 0.000 1.175 97 F HN 1.037 nan 8.300 nan 0.000 0.468 98 G N 0.437 109.336 108.800 0.164 0.000 2.634 98 G HA2 0.360 4.320 3.960 -0.000 0.000 0.255 98 G HA3 0.360 4.320 3.960 -0.000 0.000 0.255 98 G C 1.016 176.034 174.900 0.197 0.000 1.205 98 G CA -0.184 44.992 45.100 0.127 0.000 0.884 98 G HN 0.927 nan 8.290 nan 0.000 0.549 99 G N -1.134 107.766 108.800 0.167 0.000 2.471 99 G HA2 0.436 4.396 3.960 -0.000 0.000 0.219 99 G HA3 0.436 4.396 3.960 -0.000 0.000 0.219 99 G C 1.006 176.107 174.900 0.333 0.000 1.125 99 G CA 1.031 46.238 45.100 0.178 0.000 0.775 99 G HN 2.038 nan 8.290 nan 0.000 0.548 100 G N -2.398 106.612 108.800 0.351 0.000 2.650 100 G HA2 0.200 4.160 3.960 -0.000 0.000 0.686 100 G HA3 0.200 4.160 3.960 -0.000 0.000 0.686 100 G C -0.674 174.285 174.900 0.098 0.000 1.205 100 G CA -0.312 44.909 45.100 0.201 0.000 0.781 100 G HN 0.563 nan 8.290 nan 0.000 0.648 101 T N 1.825 116.419 114.554 0.067 0.000 2.864 101 T HA 0.466 4.816 4.350 -0.000 0.000 0.299 101 T C 0.226 174.970 174.700 0.073 0.000 1.011 101 T CA -0.541 61.631 62.100 0.119 0.000 0.975 101 T CB 1.204 70.201 68.868 0.214 0.000 0.962 101 T HN 0.682 nan 8.240 nan 0.000 0.448 102 K N 3.693 124.109 120.400 0.028 0.000 2.297 102 K HA 0.417 4.737 4.320 -0.000 0.000 0.286 102 K C -0.776 175.860 176.600 0.061 0.000 1.053 102 K CA -0.698 55.590 56.287 0.002 0.000 0.940 102 K CB 0.453 32.950 32.500 -0.005 0.000 1.019 102 K HN 0.288 nan 8.250 nan 0.000 0.475 103 L N 4.531 125.802 121.223 0.080 0.000 2.296 103 L HA 0.342 4.682 4.340 -0.000 0.000 0.286 103 L C -1.027 175.887 176.870 0.073 0.000 1.023 103 L CA 0.118 55.024 54.840 0.111 0.000 0.812 103 L CB 1.352 43.542 42.059 0.218 0.000 1.223 103 L HN 0.668 nan 8.230 nan 0.000 0.421 104 E N 5.406 125.653 120.200 0.077 0.000 2.238 104 E HA 0.448 4.797 4.350 -0.000 0.000 0.267 104 E C -0.983 175.669 176.600 0.086 0.000 0.887 104 E CA -0.967 55.490 56.400 0.094 0.000 0.769 104 E CB 2.310 32.095 29.700 0.141 0.000 1.187 104 E HN 0.378 nan 8.360 nan 0.000 0.416 105 I N 2.696 123.304 120.570 0.064 0.000 2.428 105 I HA 0.191 4.360 4.170 -0.000 0.000 0.289 105 I C 0.081 176.223 176.117 0.041 0.000 1.019 105 I CA -0.450 60.859 61.300 0.015 0.000 1.351 105 I CB 0.332 38.294 38.000 -0.063 0.000 1.412 105 I HN 0.458 nan 8.210 nan 0.000 0.513 106 L N 6.990 128.218 121.223 0.008 0.000 2.272 106 L HA 0.405 4.745 4.340 -0.000 0.000 0.284 106 L C 0.493 177.261 176.870 -0.169 0.000 1.045 106 L CA -0.491 54.370 54.840 0.036 0.000 0.842 106 L CB 0.230 42.343 42.059 0.089 0.000 1.224 106 L HN 0.689 nan 8.230 nan 0.000 0.430 107 R N 2.679 122.832 120.500 -0.578 0.000 2.944 107 R HA 0.910 5.250 4.340 -0.000 0.000 0.233 107 R C -0.236 175.878 176.300 -0.310 0.000 1.346 107 R CA -0.853 54.959 56.100 -0.479 0.000 1.082 107 R CB 0.743 30.721 30.300 -0.536 0.000 1.434 107 R HN 0.346 nan 8.270 nan 0.000 0.510 108 A N 0.573 123.310 122.820 -0.138 0.000 2.346 108 A HA 0.183 4.503 4.320 -0.000 0.000 0.252 108 A C -0.478 177.196 177.584 0.149 0.000 1.089 108 A CA -0.529 51.526 52.037 0.029 0.000 0.797 108 A CB -0.049 18.962 19.000 0.019 0.000 1.047 108 A HN 0.737 nan 8.150 nan 0.000 0.494 109 D N 0.110 120.644 120.400 0.224 0.000 2.449 109 D HA 0.382 5.022 4.640 -0.000 0.000 0.236 109 D C 0.026 176.468 176.300 0.236 0.000 1.149 109 D CA 1.515 55.697 54.000 0.304 0.000 0.878 109 D CB 0.749 41.691 40.800 0.236 0.000 1.198 109 D HN 0.728 nan 8.370 nan 0.000 0.446 110 A N 0.783 123.770 122.820 0.279 0.000 2.429 110 A HA 0.618 4.938 4.320 -0.000 0.000 0.289 110 A C -0.631 177.009 177.584 0.094 0.000 1.043 110 A CA -0.669 51.472 52.037 0.173 0.000 0.722 110 A CB 1.489 20.601 19.000 0.186 0.000 1.243 110 A HN 0.536 nan 8.150 nan 0.000 0.415 111 A N 4.248 127.090 122.820 0.036 0.000 2.310 111 A HA 0.860 5.179 4.320 -0.000 0.000 0.299 111 A C -2.261 175.308 177.584 -0.024 0.000 1.147 111 A CA -1.669 50.326 52.037 -0.069 0.000 0.818 111 A CB 0.039 19.040 19.000 0.001 0.000 1.096 111 A HN 0.616 nan 8.150 nan 0.000 0.495 112 P HA 0.178 nan 4.420 nan 0.000 0.271 112 P C -0.438 176.890 177.300 0.047 0.000 1.233 112 P CA 0.150 63.284 63.100 0.056 0.000 0.789 112 P CB 0.585 32.219 31.700 -0.109 0.000 0.951 113 T N 0.981 115.590 114.554 0.091 0.000 2.912 113 T HA 0.301 4.651 4.350 -0.000 0.000 0.326 113 T C -0.097 174.657 174.700 0.090 0.000 1.080 113 T CA -0.373 61.770 62.100 0.071 0.000 1.000 113 T CB 0.263 69.178 68.868 0.078 0.000 1.008 113 T HN 0.058 nan 8.240 nan 0.000 0.473 114 V N 3.198 123.140 119.914 0.046 0.000 2.607 114 V HA 0.588 4.708 4.120 -0.000 0.000 0.289 114 V C 0.304 176.427 176.094 0.049 0.000 1.053 114 V CA -0.435 61.891 62.300 0.044 0.000 0.996 114 V CB 1.626 33.428 31.823 -0.035 0.000 0.995 114 V HN 0.876 nan 8.190 nan 0.000 0.476 115 S N 4.103 119.861 115.700 0.096 0.000 2.677 115 S HA 0.593 5.063 4.470 -0.000 0.000 0.283 115 S C -0.753 173.755 174.600 -0.154 0.000 1.159 115 S CA -0.329 57.867 58.200 -0.005 0.000 1.001 115 S CB 1.556 64.949 63.200 0.322 0.000 1.032 115 S HN 0.575 nan 8.310 nan 0.000 0.487 116 I N 2.889 123.214 120.570 -0.410 0.000 2.498 116 I HA 0.733 4.903 4.170 -0.000 0.000 0.301 116 I C -1.706 174.001 176.117 -0.683 0.000 0.984 116 I CA -0.828 60.316 61.300 -0.260 0.000 1.204 116 I CB 0.658 38.655 38.000 -0.005 0.000 1.362 116 I HN 0.527 nan 8.210 nan 0.000 0.471 117 F N 6.323 126.250 119.950 -0.038 0.000 2.561 117 F HA 0.580 5.107 4.527 -0.000 0.000 0.313 117 F C -2.399 173.229 175.800 -0.286 0.000 1.126 117 F CA -1.846 56.049 58.000 -0.175 0.000 0.918 117 F CB 1.538 40.431 39.000 -0.177 0.000 1.199 117 F HN 0.278 nan 8.300 nan 0.000 0.444 118 P HA 0.327 nan 4.420 nan 0.000 0.281 118 P C -2.605 174.505 177.300 -0.317 0.000 1.249 118 P CA -1.501 61.212 63.100 -0.644 0.000 0.810 118 P CB 0.381 31.432 31.700 -1.081 0.000 1.008 119 P HA -0.027 nan 4.420 nan 0.000 0.264 119 P C -0.007 177.173 177.300 -0.200 0.000 1.179 119 P CA 0.414 63.317 63.100 -0.328 0.000 0.763 119 P CB 0.079 31.454 31.700 -0.543 0.000 0.806 120 S N 0.973 116.589 115.700 -0.139 0.000 2.584 120 S HA 0.068 4.538 4.470 -0.000 0.000 0.270 120 S C 1.476 176.035 174.600 -0.068 0.000 1.346 120 S CA 0.171 58.319 58.200 -0.086 0.000 1.018 120 S CB 0.422 63.582 63.200 -0.068 0.000 0.899 120 S HN 0.511 nan 8.310 nan 0.000 0.542 121 S N 0.986 116.663 115.700 -0.038 0.000 2.383 121 S HA -0.160 4.310 4.470 -0.000 0.000 0.227 121 S C 1.366 175.954 174.600 -0.021 0.000 1.026 121 S CA 1.078 59.268 58.200 -0.018 0.000 0.981 121 S CB -0.803 62.395 63.200 -0.004 0.000 0.818 121 S HN 0.812 nan 8.310 nan 0.000 0.472 122 E N 1.386 121.570 120.200 -0.027 0.000 2.110 122 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 122 E C 2.262 178.843 176.600 -0.032 0.000 0.988 122 E CA 1.322 57.707 56.400 -0.025 0.000 0.804 122 E CB -0.250 29.435 29.700 -0.025 0.000 0.745 122 E HN 0.767 nan 8.360 nan 0.000 0.458 123 Q N 0.488 120.258 119.800 -0.049 0.000 2.049 123 Q HA -0.119 4.221 4.340 -0.000 0.000 0.198 123 Q C 2.114 178.084 176.000 -0.051 0.000 0.971 123 Q CA 0.927 56.694 55.803 -0.059 0.000 0.833 123 Q CB -0.033 28.650 28.738 -0.091 0.000 0.896 123 Q HN 0.300 nan 8.270 nan 0.000 0.434 124 L N 0.444 121.636 121.223 -0.051 0.000 2.187 124 L HA -0.137 4.203 4.340 -0.000 0.000 0.213 124 L C 1.342 178.212 176.870 -0.000 0.000 1.100 124 L CA 0.989 55.818 54.840 -0.019 0.000 0.765 124 L CB -0.229 41.838 42.059 0.013 0.000 0.904 124 L HN 0.155 nan 8.230 nan 0.000 0.437 125 T N -0.974 113.576 114.554 -0.007 0.000 3.535 125 T HA 0.112 4.462 4.350 -0.000 0.000 0.238 125 T C 0.892 175.588 174.700 -0.006 0.000 0.909 125 T CA 0.290 62.389 62.100 -0.002 0.000 0.928 125 T CB -0.062 68.804 68.868 -0.003 0.000 1.134 125 T HN 0.208 nan 8.240 nan 0.000 0.627 126 S N -0.609 115.087 115.700 -0.008 0.000 2.631 126 S HA 0.355 4.825 4.470 -0.000 0.000 0.248 126 S C 1.532 176.128 174.600 -0.008 0.000 0.949 126 S CA -0.049 58.145 58.200 -0.010 0.000 1.470 126 S CB 0.573 63.762 63.200 -0.018 0.000 1.248 126 S HN 0.617 nan 8.310 nan 0.000 0.662 127 G N 1.282 110.080 108.800 -0.003 0.000 2.217 127 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.246 127 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.246 127 G C 0.340 175.237 174.900 -0.005 0.000 0.990 127 G CA -0.055 45.047 45.100 0.004 0.000 0.627 127 G HN 0.953 nan 8.290 nan 0.000 0.522 128 G N -0.442 108.342 108.800 -0.026 0.000 2.437 128 G HA2 0.770 4.730 3.960 -0.000 0.000 0.319 128 G HA3 0.770 4.730 3.960 -0.000 0.000 0.319 128 G C -0.145 174.701 174.900 -0.089 0.000 1.158 128 G CA 0.145 45.215 45.100 -0.050 0.000 0.899 128 G HN 1.655 nan 8.290 nan 0.000 0.502 129 A N 0.962 123.701 122.820 -0.135 0.000 2.876 129 A HA 0.628 4.948 4.320 -0.000 0.000 0.309 129 A C -0.108 177.289 177.584 -0.311 0.000 1.168 129 A CA -0.449 51.421 52.037 -0.280 0.000 0.762 129 A CB 0.739 19.547 19.000 -0.320 0.000 1.262 129 A HN 0.609 nan 8.150 nan 0.000 0.435 130 S N 0.829 116.366 115.700 -0.273 0.000 2.475 130 S HA 0.457 4.927 4.470 -0.000 0.000 0.281 130 S C 0.093 174.529 174.600 -0.273 0.000 1.198 130 S CA -0.356 57.697 58.200 -0.245 0.000 1.063 130 S CB 1.210 64.308 63.200 -0.171 0.000 0.972 130 S HN 0.578 nan 8.310 nan 0.000 0.486 131 V N 4.995 124.738 119.914 -0.285 0.000 2.304 131 V HA 0.274 4.394 4.120 -0.000 0.000 0.269 131 V C -0.017 176.079 176.094 0.004 0.000 1.036 131 V CA -0.639 61.566 62.300 -0.158 0.000 0.840 131 V CB 0.803 32.506 31.823 -0.201 0.000 1.036 131 V HN 0.651 nan 8.190 nan 0.000 0.466 132 V N 4.015 123.966 119.914 0.061 0.000 2.509 132 V HA 0.379 4.499 4.120 -0.000 0.000 0.284 132 V C 0.148 176.336 176.094 0.156 0.000 1.047 132 V CA -0.351 61.962 62.300 0.021 0.000 0.952 132 V CB 1.572 33.229 31.823 -0.276 0.000 0.988 132 V HN 0.966 nan 8.190 nan 0.000 0.469 133 c N 6.663 125.318 118.600 0.092 0.000 2.397 133 c HA 0.697 5.267 4.570 -0.000 0.000 0.325 133 c C -0.821 173.251 174.090 -0.029 0.000 1.201 133 c CA -0.732 55.615 56.329 0.031 0.000 1.377 133 c CB -0.177 42.284 42.510 -0.081 0.000 2.038 133 c HN 0.664 nan 8.230 nan 0.000 0.457 134 F N 5.883 125.965 119.950 0.220 0.000 2.408 134 F HA 0.591 5.118 4.527 0.000 0.000 0.344 134 F C 0.380 176.236 175.800 0.095 0.000 1.112 134 F CA -1.029 57.060 58.000 0.149 0.000 1.096 134 F CB 1.208 40.326 39.000 0.197 0.000 1.129 134 F HN 0.360 nan 8.300 nan 0.000 0.486 135 L N 4.231 125.633 121.223 0.298 0.000 2.445 135 L HA 0.377 4.717 4.340 -0.000 0.000 0.252 135 L C -0.634 176.465 176.870 0.382 0.000 1.105 135 L CA -0.300 54.664 54.840 0.207 0.000 0.943 135 L CB 0.156 42.226 42.059 0.018 0.000 1.277 135 L HN 0.605 nan 8.230 nan 0.000 0.465 136 N N 3.196 122.066 118.700 0.283 0.000 2.499 136 N HA 0.216 4.956 4.740 -0.000 0.000 0.281 136 N C -0.282 175.350 175.510 0.202 0.000 1.098 136 N CA -0.644 52.530 53.050 0.208 0.000 0.979 136 N CB 0.547 39.087 38.487 0.089 0.000 1.121 136 N HN 0.433 nan 8.380 nan 0.000 0.466 137 N N 1.499 120.256 118.700 0.095 0.000 2.681 137 N HA -0.180 4.560 4.740 -0.000 0.000 0.259 137 N C -1.342 174.225 175.510 0.095 0.000 1.066 137 N CA 0.890 53.953 53.050 0.022 0.000 0.717 137 N CB -1.205 37.295 38.487 0.022 0.000 0.885 137 N HN 0.442 nan 8.380 nan 0.000 0.547 138 F N -1.023 118.984 119.950 0.095 0.000 2.618 138 F HA 0.859 5.386 4.527 0.000 0.000 0.332 138 F C -0.451 175.523 175.800 0.291 0.000 1.061 138 F CA -1.323 56.698 58.000 0.035 0.000 0.974 138 F CB 1.320 40.198 39.000 -0.203 0.000 1.310 138 F HN 0.050 nan 8.300 nan 0.000 0.491 139 Y N 0.730 121.253 120.300 0.373 0.000 2.393 139 Y HA 0.446 4.996 4.550 -0.000 0.000 0.320 139 Y C -3.110 173.101 175.900 0.519 0.000 1.241 139 Y CA -2.170 56.192 58.100 0.435 0.000 1.122 139 Y CB 1.845 40.443 38.460 0.230 0.000 1.322 139 Y HN 0.423 nan 8.280 nan 0.000 0.441 140 P HA 0.083 nan 4.420 nan 0.000 0.278 140 P C -0.293 177.005 177.300 -0.003 0.000 1.270 140 P CA 0.370 63.051 63.100 -0.697 0.000 0.800 140 P CB 0.589 32.013 31.700 -0.460 0.000 1.142 141 K N -0.839 119.392 120.400 -0.283 0.000 2.393 141 K HA 0.098 4.418 4.320 -0.000 0.000 0.193 141 K C -0.403 176.265 176.600 0.114 0.000 1.026 141 K CA 0.333 56.522 56.287 -0.164 0.000 1.064 141 K CB -0.197 31.535 32.500 -1.280 0.000 0.833 141 K HN 0.195 nan 8.250 nan 0.000 0.521 142 D N 2.292 122.660 120.400 -0.053 0.000 2.349 142 D HA 0.106 4.746 4.640 -0.000 0.000 0.266 142 D C -0.476 175.815 176.300 -0.016 0.000 1.293 142 D CA 0.501 54.459 54.000 -0.070 0.000 0.926 142 D CB 0.832 41.540 40.800 -0.153 0.000 1.090 142 D HN 0.294 nan 8.370 nan 0.000 0.502 143 I N 1.925 122.549 120.570 0.090 0.000 2.752 143 I HA 0.184 4.354 4.170 -0.000 0.000 0.295 143 I C -1.411 174.746 176.117 0.066 0.000 1.219 143 I CA -0.775 60.537 61.300 0.018 0.000 1.030 143 I CB 2.095 39.974 38.000 -0.201 0.000 1.259 143 I HN 0.057 nan 8.210 nan 0.000 0.423 144 N N 5.710 124.408 118.700 -0.004 0.000 2.342 144 N HA 0.446 5.186 4.740 -0.000 0.000 0.293 144 N C -1.413 174.073 175.510 -0.040 0.000 1.026 144 N CA -0.296 52.763 53.050 0.015 0.000 0.857 144 N CB 2.922 41.411 38.487 0.003 0.000 1.256 144 N HN 0.300 nan 8.380 nan 0.000 0.484 145 V N 1.909 121.802 119.914 -0.035 0.000 2.555 145 V HA 0.501 4.621 4.120 -0.000 0.000 0.302 145 V C -0.698 175.346 176.094 -0.082 0.000 1.038 145 V CA -0.570 61.660 62.300 -0.118 0.000 0.887 145 V CB 1.612 33.339 31.823 -0.160 0.000 0.991 145 V HN 0.581 nan 8.190 nan 0.000 0.434 146 K N 5.797 126.105 120.400 -0.153 0.000 2.471 146 K HA 0.422 4.742 4.320 -0.000 0.000 0.252 146 K C -1.743 174.777 176.600 -0.133 0.000 0.938 146 K CA -0.613 55.636 56.287 -0.062 0.000 0.796 146 K CB 1.430 33.907 32.500 -0.038 0.000 1.161 146 K HN 0.722 nan 8.250 nan 0.000 0.425 147 W N 2.869 124.161 121.300 -0.014 0.000 2.375 147 W HA 0.407 5.067 4.660 -0.000 0.000 0.336 147 W C -0.131 176.364 176.519 -0.039 0.000 1.160 147 W CA -0.415 56.923 57.345 -0.013 0.000 1.266 147 W CB 1.263 30.727 29.460 0.007 0.000 1.195 147 W HN 0.255 nan 8.180 nan 0.000 0.599 148 K N 3.567 124.096 120.400 0.215 0.000 2.668 148 K HA 0.366 4.686 4.320 -0.000 0.000 0.246 148 K C -1.153 175.421 176.600 -0.044 0.000 0.976 148 K CA -0.574 55.741 56.287 0.047 0.000 0.902 148 K CB 1.362 33.852 32.500 -0.017 0.000 1.172 148 K HN 0.339 nan 8.250 nan 0.000 0.452 149 I N 3.147 123.618 120.570 -0.164 0.000 2.325 149 I HA 0.055 4.225 4.170 -0.000 0.000 0.291 149 I C -0.134 175.750 176.117 -0.388 0.000 1.019 149 I CA -0.156 60.868 61.300 -0.460 0.000 1.302 149 I CB 0.921 38.549 38.000 -0.620 0.000 1.401 149 I HN 0.651 nan 8.210 nan 0.000 0.485 150 D N 5.789 125.962 120.400 -0.379 0.000 2.686 150 D HA -0.203 4.436 4.640 -0.000 0.000 0.235 150 D C 1.193 177.407 176.300 -0.142 0.000 1.160 150 D CA 1.471 55.342 54.000 -0.214 0.000 0.645 150 D CB -0.903 39.817 40.800 -0.133 0.000 1.039 150 D HN 1.113 nan 8.370 nan 0.000 0.423 151 G N -1.004 107.717 108.800 -0.132 0.000 2.284 151 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.261 151 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.261 151 G C 0.486 175.341 174.900 -0.075 0.000 0.997 151 G CA 0.850 45.898 45.100 -0.087 0.000 0.621 151 G HN 0.852 nan 8.290 nan 0.000 0.534 152 S N 0.462 116.105 115.700 -0.094 0.000 2.562 152 S HA 0.489 4.959 4.470 -0.000 0.000 0.275 152 S C 0.406 174.969 174.600 -0.062 0.000 1.281 152 S CA 0.265 58.421 58.200 -0.074 0.000 1.045 152 S CB 1.177 64.326 63.200 -0.085 0.000 0.962 152 S HN 0.546 nan 8.310 nan 0.000 0.503 153 E N 1.655 121.837 120.200 -0.030 0.000 2.404 153 E HA 0.275 4.625 4.350 -0.000 0.000 0.261 153 E C -0.334 176.268 176.600 0.004 0.000 1.074 153 E CA -0.325 56.077 56.400 0.002 0.000 0.917 153 E CB 0.512 30.218 29.700 0.010 0.000 0.965 153 E HN 0.424 nan 8.360 nan 0.000 0.433 154 R N 1.635 122.165 120.500 0.050 0.000 2.548 154 R HA 0.175 4.515 4.340 -0.000 0.000 0.280 154 R C -0.850 175.492 176.300 0.070 0.000 1.061 154 R CA -0.123 55.997 56.100 0.033 0.000 0.915 154 R CB 1.187 31.491 30.300 0.006 0.000 1.210 154 R HN 0.680 nan 8.270 nan 0.000 0.442 155 Q N 1.336 121.157 119.800 0.034 0.000 2.143 155 Q HA 0.291 4.631 4.340 -0.000 0.000 0.242 155 Q C -0.582 175.426 176.000 0.012 0.000 0.790 155 Q CA -0.262 55.569 55.803 0.047 0.000 0.954 155 Q CB 0.903 29.671 28.738 0.049 0.000 1.155 155 Q HN 0.513 nan 8.270 nan 0.000 0.474 156 N N 0.285 118.979 118.700 -0.011 0.000 2.499 156 N HA 0.381 5.121 4.740 -0.000 0.000 0.281 156 N C 0.630 176.106 175.510 -0.055 0.000 1.098 156 N CA 0.838 53.875 53.050 -0.021 0.000 0.979 156 N CB 1.180 39.660 38.487 -0.013 0.000 1.121 156 N HN 0.225 nan 8.380 nan 0.000 0.466 157 G N -0.290 108.479 108.800 -0.052 0.000 2.184 157 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.264 157 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.264 157 G C -0.214 174.610 174.900 -0.127 0.000 0.975 157 G CA 0.114 45.165 45.100 -0.082 0.000 0.642 157 G HN 0.477 nan 8.290 nan 0.000 0.536 158 V N 1.722 121.571 119.914 -0.109 0.000 2.432 158 V HA 0.610 4.730 4.120 -0.000 0.000 0.271 158 V C 0.623 176.708 176.094 -0.016 0.000 1.046 158 V CA -0.151 62.083 62.300 -0.111 0.000 0.945 158 V CB 1.439 33.242 31.823 -0.032 0.000 0.992 158 V HN 0.309 nan 8.190 nan 0.000 0.471 159 L N 5.707 126.922 121.223 -0.013 0.000 2.385 159 L HA 0.620 4.960 4.340 -0.000 0.000 0.273 159 L C -0.477 176.403 176.870 0.017 0.000 0.990 159 L CA -0.586 54.265 54.840 0.018 0.000 0.821 159 L CB 2.116 44.177 42.059 0.003 0.000 1.279 159 L HN 0.563 nan 8.230 nan 0.000 0.412 160 N N 1.237 119.937 118.700 -0.001 0.000 2.384 160 N HA 0.551 5.291 4.740 -0.000 0.000 0.301 160 N C -1.108 174.309 175.510 -0.155 0.000 1.133 160 N CA -0.487 52.453 53.050 -0.183 0.000 0.853 160 N CB 2.313 40.545 38.487 -0.425 0.000 1.241 160 N HN 0.402 nan 8.380 nan 0.000 0.502 161 S N 0.437 115.962 115.700 -0.291 0.000 2.603 161 S HA 0.467 4.937 4.470 -0.000 0.000 0.274 161 S C -1.672 172.908 174.600 -0.033 0.000 1.168 161 S CA -0.746 57.457 58.200 0.005 0.000 0.963 161 S CB 0.534 63.778 63.200 0.073 0.000 1.078 161 S HN 0.397 nan 8.310 nan 0.000 0.477 162 W N 3.227 124.608 121.300 0.135 0.000 2.512 162 W HA 0.386 5.046 4.660 -0.000 0.000 0.335 162 W C 0.759 177.357 176.519 0.131 0.000 1.088 162 W CA -0.785 56.656 57.345 0.161 0.000 1.236 162 W CB 1.740 31.290 29.460 0.151 0.000 1.307 162 W HN 0.732 nan 8.180 nan 0.000 0.567 163 T N -1.386 113.377 114.554 0.349 0.000 2.881 163 T HA 0.235 4.585 4.350 -0.000 0.000 0.278 163 T C -0.058 174.794 174.700 0.255 0.000 0.982 163 T CA -0.705 61.522 62.100 0.212 0.000 0.989 163 T CB 1.708 70.640 68.868 0.107 0.000 1.058 163 T HN 0.198 nan 8.240 nan 0.000 0.529 164 D N 0.443 120.930 120.400 0.146 0.000 2.348 164 D HA 0.143 4.783 4.640 -0.000 0.000 0.249 164 D C 0.296 176.589 176.300 -0.011 0.000 1.110 164 D CA -0.311 53.770 54.000 0.134 0.000 0.967 164 D CB 0.896 41.731 40.800 0.057 0.000 1.139 164 D HN 0.639 nan 8.370 nan 0.000 0.466 165 Q N 0.954 120.667 119.800 -0.145 0.000 2.333 165 Q HA -0.084 4.256 4.340 -0.000 0.000 0.299 165 Q C -0.106 175.730 176.000 -0.274 0.000 1.067 165 Q CA 0.412 55.903 55.803 -0.521 0.000 0.943 165 Q CB 0.583 29.067 28.738 -0.424 0.000 1.233 165 Q HN 0.355 nan 8.270 nan 0.000 0.401 166 D N 1.696 121.924 120.400 -0.287 0.000 2.382 166 D HA -0.007 4.633 4.640 -0.000 0.000 0.245 166 D C 0.071 176.291 176.300 -0.134 0.000 1.120 166 D CA 0.038 53.935 54.000 -0.171 0.000 0.890 166 D CB 1.127 41.833 40.800 -0.158 0.000 1.201 166 D HN 0.631 nan 8.370 nan 0.000 0.433 167 S N 3.163 118.807 115.700 -0.092 0.000 2.382 167 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 167 S C 1.465 176.034 174.600 -0.052 0.000 1.027 167 S CA 1.044 59.204 58.200 -0.066 0.000 0.991 167 S CB 0.150 63.321 63.200 -0.049 0.000 0.823 167 S HN 0.470 nan 8.310 nan 0.000 0.469 168 K N 1.084 121.451 120.400 -0.056 0.000 2.214 168 K HA 0.081 4.401 4.320 -0.000 0.000 0.201 168 K C 1.303 177.865 176.600 -0.063 0.000 1.049 168 K CA 1.198 57.458 56.287 -0.045 0.000 0.978 168 K CB -0.043 32.437 32.500 -0.033 0.000 0.842 168 K HN 0.470 nan 8.250 nan 0.000 0.474 169 D N -1.529 118.820 120.400 -0.085 0.000 2.398 169 D HA 0.080 4.720 4.640 -0.000 0.000 0.210 169 D C -0.366 175.848 176.300 -0.144 0.000 1.094 169 D CA 0.051 53.993 54.000 -0.096 0.000 0.839 169 D CB 0.359 41.112 40.800 -0.078 0.000 0.963 169 D HN -0.092 nan 8.370 nan 0.000 0.506 170 S N -0.950 114.644 115.700 -0.176 0.000 3.445 170 S HA -0.222 4.248 4.470 -0.000 0.000 0.319 170 S C 0.597 175.016 174.600 -0.302 0.000 1.209 170 S CA 1.109 59.160 58.200 -0.249 0.000 0.934 170 S CB -2.951 60.099 63.200 -0.251 0.000 0.999 170 S HN 0.852 nan 8.310 nan 0.000 0.582 171 T N -1.449 112.945 114.554 -0.266 0.000 2.936 171 T HA 0.743 5.092 4.350 -0.000 0.000 0.282 171 T C -0.222 174.203 174.700 -0.458 0.000 1.003 171 T CA -0.694 61.276 62.100 -0.217 0.000 1.005 171 T CB 1.052 69.859 68.868 -0.102 0.000 1.097 171 T HN 0.175 nan 8.240 nan 0.000 0.532 172 Y N -0.386 119.696 120.300 -0.362 0.000 2.568 172 Y HA 0.678 5.228 4.550 0.000 0.000 0.327 172 Y C 0.664 176.117 175.900 -0.744 0.000 1.163 172 Y CA -0.823 56.977 58.100 -0.501 0.000 1.219 172 Y CB 2.292 40.438 38.460 -0.523 0.000 1.308 172 Y HN 0.757 nan 8.280 nan 0.000 0.503 173 S N 1.924 117.550 115.700 -0.124 0.000 2.546 173 S HA 0.623 5.093 4.470 -0.000 0.000 0.274 173 S C -1.340 173.433 174.600 0.288 0.000 1.121 173 S CA -0.856 57.404 58.200 0.100 0.000 0.887 173 S CB 1.743 64.971 63.200 0.047 0.000 1.094 173 S HN 0.604 nan 8.310 nan 0.000 0.474 174 M N 2.672 122.489 119.600 0.361 0.000 2.550 174 M HA 0.580 5.060 4.480 -0.000 0.000 0.292 174 M C -1.496 174.848 176.300 0.072 0.000 1.221 174 M CA -0.484 54.833 55.300 0.029 0.000 0.873 174 M CB 2.137 34.590 32.600 -0.243 0.000 1.727 174 M HN 0.774 nan 8.290 nan 0.000 0.459 175 S N 1.601 117.294 115.700 -0.013 0.000 2.532 175 S HA 0.647 5.117 4.470 -0.000 0.000 0.299 175 S C -1.055 173.535 174.600 -0.016 0.000 1.105 175 S CA -0.646 57.633 58.200 0.130 0.000 1.018 175 S CB 1.871 65.234 63.200 0.273 0.000 1.021 175 S HN 0.632 nan 8.310 nan 0.000 0.483 176 S N 2.024 117.757 115.700 0.056 0.000 2.552 176 S HA 0.681 5.151 4.470 -0.000 0.000 0.314 176 S C -0.921 173.854 174.600 0.290 0.000 1.099 176 S CA -0.398 57.904 58.200 0.169 0.000 1.070 176 S CB 0.859 64.218 63.200 0.266 0.000 0.998 176 S HN 0.808 nan 8.310 nan 0.000 0.474 177 T N 5.315 119.942 114.554 0.123 0.000 2.791 177 T HA 0.394 4.744 4.350 -0.000 0.000 0.288 177 T C -0.850 173.713 174.700 -0.229 0.000 0.999 177 T CA -0.414 61.672 62.100 -0.023 0.000 0.952 177 T CB 0.998 69.830 68.868 -0.059 0.000 0.938 177 T HN 0.513 nan 8.240 nan 0.000 0.444 178 L N 4.423 125.310 121.223 -0.560 0.000 2.259 178 L HA 0.492 4.832 4.340 -0.000 0.000 0.288 178 L C -0.142 176.479 176.870 -0.414 0.000 1.051 178 L CA 0.198 54.605 54.840 -0.721 0.000 0.824 178 L CB 0.416 41.629 42.059 -1.411 0.000 1.206 178 L HN 0.546 nan 8.230 nan 0.000 0.429 179 T N 6.491 120.889 114.554 -0.260 0.000 2.795 179 T HA 0.667 5.017 4.350 -0.000 0.000 0.282 179 T C -0.109 174.515 174.700 -0.127 0.000 0.980 179 T CA -0.267 61.726 62.100 -0.179 0.000 1.012 179 T CB 0.796 69.590 68.868 -0.123 0.000 0.936 179 T HN 0.466 nan 8.240 nan 0.000 0.457 180 L N 1.613 122.777 121.223 -0.098 0.000 2.301 180 L HA 0.663 5.003 4.340 -0.000 0.000 0.249 180 L C 0.534 177.403 176.870 -0.002 0.000 1.069 180 L CA -1.431 53.398 54.840 -0.018 0.000 0.865 180 L CB 1.931 44.028 42.059 0.063 0.000 1.467 180 L HN 0.595 nan 8.230 nan 0.000 0.419 181 T N -3.361 111.219 114.554 0.043 0.000 2.922 181 T HA 0.188 4.538 4.350 -0.000 0.000 0.285 181 T C 0.696 175.450 174.700 0.089 0.000 1.005 181 T CA -0.706 61.420 62.100 0.043 0.000 1.061 181 T CB 1.847 70.740 68.868 0.041 0.000 1.007 181 T HN 0.706 nan 8.240 nan 0.000 0.502 182 K N 0.704 121.149 120.400 0.075 0.000 2.113 182 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 182 K C 1.098 177.787 176.600 0.149 0.000 1.047 182 K CA 1.865 58.229 56.287 0.128 0.000 0.928 182 K CB -0.211 32.338 32.500 0.082 0.000 0.716 182 K HN 0.616 nan 8.250 nan 0.000 0.446 183 D N 0.396 120.851 120.400 0.092 0.000 2.117 183 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 183 D C 1.839 178.184 176.300 0.075 0.000 0.982 183 D CA 1.145 55.183 54.000 0.064 0.000 0.828 183 D CB -0.112 40.710 40.800 0.037 0.000 0.967 183 D HN 0.359 nan 8.370 nan 0.000 0.464 184 E N 0.024 120.291 120.200 0.113 0.000 2.051 184 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 184 E C 2.104 178.870 176.600 0.278 0.000 0.991 184 E CA 0.930 57.424 56.400 0.158 0.000 0.799 184 E CB -0.562 29.234 29.700 0.160 0.000 0.748 184 E HN 0.347 nan 8.360 nan 0.000 0.449 185 Y N 1.334 121.735 120.300 0.168 0.000 2.224 185 Y HA -0.109 4.441 4.550 -0.000 0.000 0.289 185 Y C 1.725 177.783 175.900 0.262 0.000 1.146 185 Y CA 2.196 60.442 58.100 0.243 0.000 1.182 185 Y CB -0.175 38.322 38.460 0.061 0.000 0.983 185 Y HN 0.142 nan 8.280 nan 0.000 0.524 186 E N 0.105 120.286 120.200 -0.031 0.000 2.274 186 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 186 E C 1.701 178.214 176.600 -0.145 0.000 0.996 186 E CA 0.792 57.097 56.400 -0.158 0.000 0.840 186 E CB -0.122 29.556 29.700 -0.037 0.000 0.772 186 E HN 0.605 nan 8.360 nan 0.000 0.491 187 R N 0.456 120.853 120.500 -0.171 0.000 2.325 187 R HA 0.078 4.418 4.340 -0.000 0.000 0.214 187 R C 0.155 176.119 176.300 -0.559 0.000 0.961 187 R CA 0.295 56.198 56.100 -0.327 0.000 1.086 187 R CB 0.008 30.094 30.300 -0.356 0.000 1.037 187 R HN 0.092 nan 8.270 nan 0.000 0.493 188 H N -0.689 118.330 119.070 -0.084 0.000 2.907 188 H HA 0.258 4.813 4.556 -0.000 0.000 0.361 188 H C -0.462 174.777 175.328 -0.148 0.000 1.194 188 H CA -0.935 55.021 56.048 -0.154 0.000 1.152 188 H CB 1.983 31.586 29.762 -0.265 0.000 1.867 188 H HN 0.024 nan 8.280 nan 0.000 0.561 189 N N -0.619 118.042 118.700 -0.065 0.000 2.559 189 N HA -0.042 4.698 4.740 -0.000 0.000 0.247 189 N C -0.210 175.240 175.510 -0.100 0.000 1.063 189 N CA 0.189 53.211 53.050 -0.047 0.000 0.876 189 N CB 0.873 39.336 38.487 -0.040 0.000 1.608 189 N HN 0.262 nan 8.380 nan 0.000 0.467 190 S N 0.227 115.786 115.700 -0.236 0.000 2.422 190 S HA 0.363 4.833 4.470 -0.000 0.000 0.298 190 S C -1.571 172.751 174.600 -0.463 0.000 1.118 190 S CA -0.445 57.591 58.200 -0.273 0.000 1.083 190 S CB 0.046 63.138 63.200 -0.181 0.000 0.971 190 S HN 0.210 nan 8.310 nan 0.000 0.478 191 Y N 2.949 122.977 120.300 -0.453 0.000 2.328 191 Y HA 0.413 4.963 4.550 -0.000 0.000 0.333 191 Y C 0.815 176.604 175.900 -0.184 0.000 0.958 191 Y CA -0.612 57.312 58.100 -0.293 0.000 1.167 191 Y CB 1.838 40.069 38.460 -0.382 0.000 1.151 191 Y HN 0.666 nan 8.280 nan 0.000 0.470 192 T N 0.074 114.671 114.554 0.072 0.000 2.887 192 T HA 0.542 4.892 4.350 -0.000 0.000 0.288 192 T C -0.981 173.635 174.700 -0.140 0.000 1.021 192 T CA -0.769 61.319 62.100 -0.019 0.000 1.000 192 T CB 1.445 70.272 68.868 -0.068 0.000 1.034 192 T HN 0.707 nan 8.240 nan 0.000 0.467 193 c N 3.110 121.502 118.600 -0.347 0.000 2.345 193 c HA 0.642 5.212 4.570 -0.000 0.000 0.323 193 c C -0.300 173.544 174.090 -0.409 0.000 1.276 193 c CA -0.327 55.570 56.329 -0.720 0.000 1.543 193 c CB -0.269 41.730 42.510 -0.851 0.000 2.211 193 c HN 1.032 nan 8.230 nan 0.000 0.493 194 E N 3.432 123.405 120.200 -0.378 0.000 2.165 194 E HA 0.599 4.949 4.350 -0.000 0.000 0.266 194 E C -0.736 175.740 176.600 -0.207 0.000 0.889 194 E CA -0.222 56.044 56.400 -0.224 0.000 0.756 194 E CB 1.830 31.441 29.700 -0.149 0.000 1.131 194 E HN 0.829 nan 8.360 nan 0.000 0.411 195 A N 2.974 125.696 122.820 -0.163 0.000 2.287 195 A HA 0.488 4.808 4.320 -0.000 0.000 0.317 195 A C -0.381 177.150 177.584 -0.089 0.000 1.220 195 A CA -0.538 51.412 52.037 -0.145 0.000 0.835 195 A CB 1.135 20.037 19.000 -0.164 0.000 1.180 195 A HN 0.468 nan 8.150 nan 0.000 0.500 196 T N 3.483 117.995 114.554 -0.069 0.000 2.758 196 T HA 0.532 4.882 4.350 -0.000 0.000 0.285 196 T C -0.692 174.007 174.700 -0.002 0.000 0.981 196 T CA -0.057 62.024 62.100 -0.032 0.000 0.965 196 T CB 0.240 69.085 68.868 -0.038 0.000 0.927 196 T HN 0.712 nan 8.240 nan 0.000 0.448 197 H N 2.068 121.087 119.070 -0.085 0.000 2.996 197 H HA 0.314 4.870 4.556 -0.000 0.000 0.368 197 H C 0.805 176.117 175.328 -0.026 0.000 1.185 197 H CA -0.714 55.288 56.048 -0.076 0.000 1.160 197 H CB 1.852 31.543 29.762 -0.119 0.000 1.820 197 H HN 0.584 nan 8.280 nan 0.000 0.547 198 K N 1.252 121.371 120.400 -0.468 0.000 2.207 198 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 198 K C 1.057 177.708 176.600 0.084 0.000 1.046 198 K CA 2.412 58.589 56.287 -0.183 0.000 0.929 198 K CB -0.144 32.188 32.500 -0.280 0.000 0.720 198 K HN 0.666 nan 8.250 nan 0.000 0.463 199 T N -2.081 112.687 114.554 0.357 0.000 3.163 199 T HA 0.025 4.375 4.350 -0.000 0.000 0.260 199 T C 0.569 175.349 174.700 0.133 0.000 1.156 199 T CA 0.336 62.584 62.100 0.247 0.000 1.072 199 T CB 0.032 69.049 68.868 0.249 0.000 0.937 199 T HN 0.127 nan 8.240 nan 0.000 0.528 200 S N -0.206 115.556 115.700 0.103 0.000 2.556 200 S HA 0.400 4.870 4.470 -0.000 0.000 0.280 200 S C 0.857 175.475 174.600 0.029 0.000 1.141 200 S CA -0.071 58.161 58.200 0.054 0.000 0.883 200 S CB 1.218 64.446 63.200 0.046 0.000 1.103 200 S HN 0.351 nan 8.310 nan 0.000 0.453 201 T N 0.550 115.114 114.554 0.016 0.000 2.942 201 T HA 0.127 4.477 4.350 -0.000 0.000 0.265 201 T C 0.885 175.584 174.700 -0.002 0.000 1.062 201 T CA 0.926 63.028 62.100 0.004 0.000 1.139 201 T CB -0.530 68.339 68.868 0.002 0.000 0.883 201 T HN 0.907 nan 8.240 nan 0.000 0.468 202 S N 3.549 119.249 115.700 -0.000 0.000 2.430 202 S HA 0.499 4.969 4.470 -0.000 0.000 0.289 202 S C -2.491 172.103 174.600 -0.011 0.000 1.143 202 S CA -1.639 56.557 58.200 -0.007 0.000 1.067 202 S CB 0.742 63.938 63.200 -0.006 0.000 0.964 202 S HN 0.291 nan 8.310 nan 0.000 0.485 203 P HA 0.097 nan 4.420 nan 0.000 0.269 203 P C -0.559 176.718 177.300 -0.038 0.000 1.211 203 P CA -0.206 62.874 63.100 -0.032 0.000 0.781 203 P CB 0.507 32.180 31.700 -0.046 0.000 0.877 204 I N 1.776 122.317 120.570 -0.049 0.000 2.304 204 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 204 I C 0.624 176.695 176.117 -0.078 0.000 1.018 204 I CA -0.850 60.418 61.300 -0.053 0.000 1.260 204 I CB 1.336 39.306 38.000 -0.050 0.000 1.390 204 I HN 0.135 nan 8.210 nan 0.000 0.475 205 V N 4.513 124.385 119.914 -0.069 0.000 2.513 205 V HA 0.664 4.784 4.120 -0.000 0.000 0.299 205 V C -0.484 175.564 176.094 -0.076 0.000 1.035 205 V CA -0.575 61.673 62.300 -0.086 0.000 0.889 205 V CB 1.813 33.594 31.823 -0.071 0.000 0.988 205 V HN 0.560 nan 8.190 nan 0.000 0.440 206 K N 2.951 123.294 120.400 -0.096 0.000 2.464 206 K HA 0.822 5.142 4.320 -0.000 0.000 0.253 206 K C -0.660 175.912 176.600 -0.048 0.000 0.933 206 K CA -0.134 56.112 56.287 -0.068 0.000 0.801 206 K CB 2.332 34.781 32.500 -0.085 0.000 1.271 206 K HN 1.257 nan 8.250 nan 0.000 0.430 207 S N 0.749 116.457 115.700 0.013 0.000 2.661 207 S HA 0.810 5.279 4.470 -0.000 0.000 0.268 207 S C -1.337 173.367 174.600 0.173 0.000 1.162 207 S CA -0.938 57.296 58.200 0.057 0.000 0.817 207 S CB 1.296 64.478 63.200 -0.030 0.000 1.141 207 S HN 0.525 nan 8.310 nan 0.000 0.477 208 F N -0.815 119.186 119.950 0.085 0.000 2.693 208 F HA 0.766 5.293 4.527 0.000 0.000 0.309 208 F C -1.802 174.082 175.800 0.141 0.000 1.129 208 F CA -0.948 57.102 58.000 0.084 0.000 0.948 208 F CB 1.062 40.104 39.000 0.071 0.000 1.315 208 F HN 0.578 nan 8.300 nan 0.000 0.447 209 N N 2.017 120.842 118.700 0.208 0.000 2.342 209 N HA 0.358 5.098 4.740 -0.000 0.000 0.293 209 N C 0.283 175.974 175.510 0.303 0.000 1.026 209 N CA -0.737 52.379 53.050 0.110 0.000 0.857 209 N CB 2.467 40.992 38.487 0.063 0.000 1.256 209 N HN 0.733 nan 8.380 nan 0.000 0.484 210 R N 0.650 121.314 120.500 0.274 0.000 2.170 210 R HA -0.066 4.274 4.340 -0.000 0.000 0.242 210 R C 1.013 177.411 176.300 0.163 0.000 1.145 210 R CA 1.189 57.458 56.100 0.281 0.000 0.984 210 R CB 0.017 30.394 30.300 0.128 0.000 0.869 210 R HN 0.609 nan 8.270 nan 0.000 0.455 211 A N 0.000 122.886 122.820 0.111 0.000 2.254 211 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 211 A CA 0.000 52.080 52.037 0.072 0.000 0.836 211 A CB 0.000 19.024 19.000 0.040 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486