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 1sy6_1_L DATA FIRST_RESID 1 DATA SEQUENCE QIVLTQSPAI MSASPGEKVT MTcSASSSVS YMNWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLASGVPAH FRGSGSGTSY SLTISGMEAE DAATYYcQQW SSNPFTFGSG DATA SEQUENCE TKLEINRADT APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 0.000 176.005 176.000 0.009 0.000 1.003 1 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 1 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 2 I N 3.460 124.030 120.570 0.001 0.000 2.581 2 I HA 0.070 4.244 4.170 0.006 0.000 0.285 2 I C 0.188 176.296 176.117 -0.015 0.000 1.129 2 I CA -0.053 61.239 61.300 -0.014 0.000 1.397 2 I CB 0.746 38.722 38.000 -0.038 0.000 1.399 2 I HN -0.096 nan 8.210 nan 0.000 0.537 3 V N 8.294 128.206 119.914 -0.004 0.000 2.432 3 V HA 0.281 4.405 4.120 0.006 0.000 0.275 3 V C 0.224 176.319 176.094 0.001 0.000 1.043 3 V CA -0.493 61.810 62.300 0.006 0.000 0.925 3 V CB 1.407 33.240 31.823 0.017 0.000 0.985 3 V HN 0.457 nan 8.190 nan 0.000 0.466 4 L N 4.702 125.927 121.223 0.003 0.000 2.295 4 L HA 0.431 4.774 4.340 0.006 0.000 0.281 4 L C 0.132 177.020 176.870 0.030 0.000 1.018 4 L CA -0.172 54.666 54.840 -0.004 0.000 0.841 4 L CB 1.492 43.524 42.059 -0.045 0.000 1.218 4 L HN 0.576 nan 8.230 nan 0.000 0.424 5 T N 2.938 117.516 114.554 0.040 0.000 2.738 5 T HA 0.288 4.641 4.350 0.006 0.000 0.298 5 T C -0.060 174.685 174.700 0.075 0.000 0.962 5 T CA -0.391 61.742 62.100 0.056 0.000 0.972 5 T CB 0.768 69.666 68.868 0.051 0.000 0.928 5 T HN 0.471 nan 8.240 nan 0.000 0.474 6 Q N 1.920 121.772 119.800 0.087 0.000 2.230 6 Q HA 0.655 4.999 4.340 0.006 0.000 0.253 6 Q C -0.586 175.477 176.000 0.105 0.000 0.919 6 Q CA -0.617 55.257 55.803 0.119 0.000 0.908 6 Q CB 1.518 30.338 28.738 0.137 0.000 1.245 6 Q HN 0.552 nan 8.270 nan 0.000 0.437 7 S N 2.306 118.077 115.700 0.119 0.000 2.533 7 S HA 0.522 4.996 4.470 0.006 0.000 0.271 7 S C -2.623 172.030 174.600 0.088 0.000 1.143 7 S CA -0.999 57.253 58.200 0.087 0.000 0.891 7 S CB 1.966 65.209 63.200 0.071 0.000 1.105 7 S HN 0.458 nan 8.310 nan 0.000 0.468 8 P HA 0.387 nan 4.420 nan 0.000 0.278 8 P C 0.291 177.624 177.300 0.054 0.000 1.258 8 P CA -0.482 62.648 63.100 0.051 0.000 0.811 8 P CB 0.902 32.624 31.700 0.037 0.000 1.063 9 A N 2.024 124.869 122.820 0.042 0.000 1.930 9 A HA 0.031 4.354 4.320 0.006 0.000 0.217 9 A C 1.232 178.832 177.584 0.027 0.000 1.175 9 A CA 1.230 53.289 52.037 0.035 0.000 0.627 9 A CB -0.590 18.426 19.000 0.028 0.000 0.815 9 A HN 0.633 nan 8.150 nan 0.000 0.443 10 I N -0.489 120.097 120.570 0.026 0.000 2.722 10 I HA 0.588 4.762 4.170 0.006 0.000 0.295 10 I C -1.225 174.911 176.117 0.032 0.000 1.161 10 I CA -1.241 60.074 61.300 0.026 0.000 1.032 10 I CB 1.866 39.874 38.000 0.013 0.000 1.244 10 I HN 0.501 nan 8.210 nan 0.000 0.421 11 M N 4.590 124.215 119.600 0.042 0.000 2.732 11 M HA 0.627 5.111 4.480 0.006 0.000 0.272 11 M C -1.839 174.497 176.300 0.059 0.000 1.203 11 M CA -0.547 54.778 55.300 0.043 0.000 0.841 11 M CB 2.141 34.762 32.600 0.035 0.000 1.685 11 M HN 0.454 nan 8.290 nan 0.000 0.492 12 S N 0.588 116.324 115.700 0.060 0.000 2.541 12 S HA 0.993 5.467 4.470 0.006 0.000 0.280 12 S C -1.047 173.589 174.600 0.061 0.000 1.112 12 S CA -0.433 57.816 58.200 0.081 0.000 0.925 12 S CB 2.037 65.309 63.200 0.120 0.000 1.067 12 S HN 1.307 nan 8.310 nan 0.000 0.479 13 A N 1.775 124.626 122.820 0.052 0.000 2.414 13 A HA 0.854 5.178 4.320 0.006 0.000 0.306 13 A C -0.085 177.511 177.584 0.020 0.000 1.054 13 A CA -0.799 51.254 52.037 0.027 0.000 0.724 13 A CB 1.498 20.502 19.000 0.006 0.000 1.267 13 A HN 0.823 nan 8.150 nan 0.000 0.418 14 S N 2.871 118.577 115.700 0.011 0.000 2.592 14 S HA 0.504 4.978 4.470 0.006 0.000 0.271 14 S C -2.395 172.195 174.600 -0.017 0.000 1.326 14 S CA -0.821 57.376 58.200 -0.005 0.000 1.024 14 S CB 0.386 63.585 63.200 -0.001 0.000 0.921 14 S HN 0.664 nan 8.310 nan 0.000 0.527 15 P HA 0.135 nan 4.420 nan 0.000 0.265 15 P C 0.859 178.138 177.300 -0.036 0.000 1.193 15 P CA 0.760 63.840 63.100 -0.033 0.000 0.765 15 P CB 0.276 31.951 31.700 -0.041 0.000 0.823 16 G N 2.061 110.834 108.800 -0.044 0.000 2.258 16 G HA2 -0.197 3.767 3.960 0.006 0.000 0.233 16 G HA3 -0.197 3.767 3.960 0.006 0.000 0.233 16 G C 0.102 174.976 174.900 -0.043 0.000 1.006 16 G CA -0.223 44.847 45.100 -0.049 0.000 0.620 16 G HN 0.582 nan 8.290 nan 0.000 0.511 17 E N 0.726 120.904 120.200 -0.036 0.000 2.408 17 E HA 0.362 4.715 4.350 0.006 0.000 0.259 17 E C 0.219 176.791 176.600 -0.047 0.000 1.110 17 E CA -0.138 56.241 56.400 -0.034 0.000 0.929 17 E CB 0.754 30.439 29.700 -0.025 0.000 0.971 17 E HN 0.309 nan 8.360 nan 0.000 0.438 18 K N 1.803 122.174 120.400 -0.048 0.000 2.253 18 K HA 0.244 4.567 4.320 0.006 0.000 0.277 18 K C -1.255 175.301 176.600 -0.072 0.000 1.053 18 K CA -0.369 55.879 56.287 -0.065 0.000 0.892 18 K CB 0.757 33.224 32.500 -0.055 0.000 1.102 18 K HN 0.189 nan 8.250 nan 0.000 0.469 19 V N 3.703 123.553 119.914 -0.105 0.000 2.427 19 V HA 0.325 4.448 4.120 0.006 0.000 0.286 19 V C -0.330 175.683 176.094 -0.136 0.000 1.034 19 V CA -0.558 61.676 62.300 -0.109 0.000 0.893 19 V CB 1.782 33.530 31.823 -0.125 0.000 0.982 19 V HN 0.832 nan 8.190 nan 0.000 0.452 20 T N 6.628 121.122 114.554 -0.100 0.000 2.840 20 T HA 0.612 4.966 4.350 0.006 0.000 0.287 20 T C -0.406 174.250 174.700 -0.072 0.000 0.991 20 T CA -0.449 61.590 62.100 -0.101 0.000 0.964 20 T CB 1.065 69.896 68.868 -0.062 0.000 0.954 20 T HN 0.717 nan 8.240 nan 0.000 0.438 21 M N 1.583 121.122 119.600 -0.101 0.000 2.465 21 M HA 0.802 5.286 4.480 0.006 0.000 0.316 21 M C -0.341 176.014 176.300 0.090 0.000 1.121 21 M CA -0.798 54.496 55.300 -0.009 0.000 0.934 21 M CB 2.080 34.672 32.600 -0.014 0.000 1.692 21 M HN 0.535 nan 8.290 nan 0.000 0.444 22 T N -0.737 113.934 114.554 0.195 0.000 2.942 22 T HA 0.702 5.056 4.350 0.006 0.000 0.289 22 T C -0.973 173.942 174.700 0.358 0.000 1.044 22 T CA -0.768 61.506 62.100 0.289 0.000 1.023 22 T CB 1.846 70.816 68.868 0.169 0.000 1.123 22 T HN 0.966 nan 8.240 nan 0.000 0.512 23 c N 2.009 120.821 118.600 0.352 0.000 2.446 23 c HA 0.787 5.361 4.570 0.006 0.000 0.329 23 c C -0.217 173.977 174.090 0.173 0.000 1.166 23 c CA -0.390 56.054 56.329 0.191 0.000 1.341 23 c CB 0.374 42.878 42.510 -0.009 0.000 1.970 23 c HN 1.039 nan 8.230 nan 0.000 0.452 24 S N 4.358 120.126 115.700 0.114 0.000 2.474 24 S HA 0.763 5.237 4.470 0.006 0.000 0.321 24 S C -0.006 174.634 174.600 0.067 0.000 1.080 24 S CA -0.127 58.135 58.200 0.103 0.000 1.106 24 S CB 0.842 64.090 63.200 0.079 0.000 0.984 24 S HN 1.311 nan 8.310 nan 0.000 0.464 25 A N 3.475 126.340 122.820 0.075 0.000 2.327 25 A HA 0.503 4.827 4.320 0.006 0.000 0.283 25 A C 1.299 178.901 177.584 0.030 0.000 1.127 25 A CA -0.118 51.938 52.037 0.031 0.000 0.810 25 A CB 0.364 19.376 19.000 0.020 0.000 1.066 25 A HN 1.242 nan 8.150 nan 0.000 0.492 26 S N 1.172 116.881 115.700 0.014 0.000 2.447 26 S HA 0.060 4.533 4.470 0.006 0.000 0.233 26 S C 0.729 175.337 174.600 0.014 0.000 1.006 26 S CA 1.075 59.284 58.200 0.015 0.000 0.957 26 S CB -0.227 62.979 63.200 0.011 0.000 0.773 26 S HN 0.637 nan 8.310 nan 0.000 0.507 27 S N 0.319 116.025 115.700 0.009 0.000 2.588 27 S HA 0.564 5.038 4.470 0.006 0.000 0.275 27 S C -0.658 173.949 174.600 0.013 0.000 1.130 27 S CA -0.718 57.487 58.200 0.009 0.000 0.855 27 S CB 1.897 65.097 63.200 0.000 0.000 1.116 27 S HN 0.341 nan 8.310 nan 0.000 0.472 28 S N 1.338 117.050 115.700 0.019 0.000 2.558 28 S HA 0.402 4.876 4.470 0.006 0.000 0.288 28 S C -0.247 174.358 174.600 0.009 0.000 1.318 28 S CA -0.307 57.913 58.200 0.034 0.000 1.056 28 S CB -0.364 62.854 63.200 0.030 0.000 0.853 28 S HN 0.879 nan 8.310 nan 0.000 0.505 29 V N 2.452 122.382 119.914 0.026 0.000 2.925 29 V HA 0.647 4.770 4.120 0.006 0.000 0.311 29 V C 0.713 176.800 176.094 -0.012 0.000 1.104 29 V CA -0.159 62.092 62.300 -0.082 0.000 0.954 29 V CB 1.361 33.045 31.823 -0.231 0.000 1.022 29 V HN 0.940 nan 8.190 nan 0.000 0.427 30 S N 1.602 117.258 115.700 -0.073 0.000 2.522 30 S HA 0.185 4.658 4.470 0.006 0.000 0.227 30 S C 0.326 175.037 174.600 0.185 0.000 0.986 30 S CA 1.002 59.246 58.200 0.075 0.000 0.929 30 S CB -0.698 62.566 63.200 0.107 0.000 0.769 30 S HN 1.752 nan 8.310 nan 0.000 0.529 31 Y N -2.170 118.123 120.300 -0.010 0.000 2.677 31 Y HA 0.785 5.338 4.550 0.006 0.000 0.334 31 Y C -1.234 174.433 175.900 -0.389 0.000 1.196 31 Y CA -2.001 56.051 58.100 -0.080 0.000 1.059 31 Y CB 0.755 39.206 38.460 -0.014 0.000 1.315 31 Y HN 0.038 nan 8.280 nan 0.000 0.455 32 M N 2.253 121.733 119.600 -0.200 0.000 2.446 32 M HA 0.530 5.014 4.480 0.006 0.000 0.294 32 M C -2.200 174.053 176.300 -0.079 0.000 1.158 32 M CA -0.416 54.636 55.300 -0.413 0.000 0.899 32 M CB 2.264 34.320 32.600 -0.906 0.000 1.687 32 M HN 0.816 nan 8.290 nan 0.000 0.455 33 N N 1.893 120.491 118.700 -0.171 0.000 2.432 33 N HA 0.768 5.512 4.740 0.006 0.000 0.292 33 N C -2.003 173.331 175.510 -0.293 0.000 1.193 33 N CA -0.538 52.463 53.050 -0.081 0.000 0.878 33 N CB 1.502 39.953 38.487 -0.060 0.000 1.252 33 N HN 0.517 nan 8.380 nan 0.000 0.520 34 W N 0.933 122.185 121.300 -0.080 0.000 2.957 34 W HA 0.418 5.082 4.660 0.006 0.000 0.336 34 W C -1.342 175.161 176.519 -0.027 0.000 1.087 34 W CA -0.515 56.876 57.345 0.077 0.000 1.235 34 W CB 0.699 30.284 29.460 0.207 0.000 1.399 34 W HN 0.363 nan 8.180 nan 0.000 0.480 35 Y N 1.473 122.097 120.300 0.540 0.000 2.429 35 Y HA 0.421 4.974 4.550 0.006 0.000 0.342 35 Y C 0.192 176.220 175.900 0.213 0.000 1.004 35 Y CA -1.234 57.101 58.100 0.391 0.000 1.075 35 Y CB 2.010 40.664 38.460 0.323 0.000 1.214 35 Y HN 0.305 nan 8.280 nan 0.000 0.455 36 Q N 3.052 122.894 119.800 0.070 0.000 2.282 36 Q HA 0.387 4.730 4.340 0.006 0.000 0.260 36 Q C -1.488 174.334 176.000 -0.298 0.000 0.964 36 Q CA -0.828 54.663 55.803 -0.520 0.000 0.880 36 Q CB 1.793 29.747 28.738 -1.307 0.000 1.286 36 Q HN 0.824 nan 8.270 nan 0.000 0.445 37 Q N 3.393 123.000 119.800 -0.322 0.000 2.304 37 Q HA 0.400 4.743 4.340 0.006 0.000 0.270 37 Q C -1.644 174.239 176.000 -0.195 0.000 1.035 37 Q CA -0.559 55.153 55.803 -0.153 0.000 0.781 37 Q CB 1.736 30.490 28.738 0.025 0.000 1.261 37 Q HN 0.517 nan 8.270 nan 0.000 0.444 38 K N 1.378 121.690 120.400 -0.146 0.000 2.208 38 K HA 0.443 4.767 4.320 0.006 0.000 0.247 38 K C -0.543 176.020 176.600 -0.061 0.000 0.953 38 K CA -0.777 55.441 56.287 -0.115 0.000 0.837 38 K CB 1.787 34.223 32.500 -0.107 0.000 1.131 38 K HN 0.577 nan 8.250 nan 0.000 0.431 39 S N 0.741 116.415 115.700 -0.042 0.000 2.642 39 S HA 0.031 4.505 4.470 0.006 0.000 0.308 39 S C 1.192 175.782 174.600 -0.018 0.000 1.255 39 S CA 1.182 59.371 58.200 -0.019 0.000 1.057 39 S CB 0.009 63.207 63.200 -0.004 0.000 0.785 39 S HN 0.951 nan 8.310 nan 0.000 0.500 40 G N 2.431 111.222 108.800 -0.014 0.000 2.168 40 G HA2 -0.270 3.694 3.960 0.006 0.000 0.263 40 G HA3 -0.270 3.694 3.960 0.006 0.000 0.263 40 G C 0.197 175.085 174.900 -0.020 0.000 0.977 40 G CA 0.526 45.617 45.100 -0.015 0.000 0.659 40 G HN 1.193 nan 8.290 nan 0.000 0.533 41 T N -2.677 111.861 114.554 -0.026 0.000 2.887 41 T HA 0.749 5.103 4.350 0.006 0.000 0.292 41 T C 0.138 174.819 174.700 -0.032 0.000 1.087 41 T CA 0.162 62.247 62.100 -0.025 0.000 1.009 41 T CB 1.814 70.670 68.868 -0.020 0.000 1.203 41 T HN 0.532 nan 8.240 nan 0.000 0.518 42 S N 2.310 117.994 115.700 -0.027 0.000 2.585 42 S HA 0.411 4.885 4.470 0.006 0.000 0.273 42 S C -2.235 172.353 174.600 -0.021 0.000 1.339 42 S CA -0.616 57.563 58.200 -0.035 0.000 1.028 42 S CB -0.208 62.978 63.200 -0.023 0.000 0.906 42 S HN 0.612 nan 8.310 nan 0.000 0.528 43 P HA 0.195 nan 4.420 nan 0.000 0.269 43 P C -0.714 176.652 177.300 0.110 0.000 1.215 43 P CA -0.087 63.023 63.100 0.016 0.000 0.780 43 P CB 0.410 32.067 31.700 -0.072 0.000 0.898 44 K N 1.706 122.224 120.400 0.195 0.000 2.324 44 K HA 0.325 4.649 4.320 0.006 0.000 0.253 44 K C -0.021 176.870 176.600 0.485 0.000 0.932 44 K CA -0.980 55.482 56.287 0.292 0.000 0.799 44 K CB 2.163 34.823 32.500 0.267 0.000 1.154 44 K HN 0.388 nan 8.250 nan 0.000 0.425 45 R N 2.888 123.667 120.500 0.465 0.000 2.484 45 R HA -0.054 4.290 4.340 0.006 0.000 0.293 45 R C -0.274 176.258 176.300 0.386 0.000 1.023 45 R CA 0.485 56.797 56.100 0.353 0.000 1.037 45 R CB 0.353 30.790 30.300 0.229 0.000 0.951 45 R HN 0.858 nan 8.270 nan 0.000 0.418 46 W N 4.689 126.000 121.300 0.019 0.000 3.517 46 W HA 0.249 4.913 4.660 0.006 0.000 0.234 46 W C -0.089 176.463 176.519 0.054 0.000 0.972 46 W CA 0.031 57.389 57.345 0.021 0.000 2.002 46 W CB 0.651 30.142 29.460 0.052 0.000 1.018 46 W HN 0.387 nan 8.180 nan 0.000 0.712 47 I N 1.579 122.324 120.570 0.292 0.000 2.498 47 I HA 0.221 4.395 4.170 0.006 0.000 0.290 47 I C -1.111 175.161 176.117 0.259 0.000 1.032 47 I CA -1.126 60.297 61.300 0.206 0.000 1.073 47 I CB 1.813 39.952 38.000 0.231 0.000 1.251 47 I HN -0.109 nan 8.210 nan 0.000 0.426 48 Y N 2.487 122.815 120.300 0.046 0.000 2.570 48 Y HA 0.554 5.108 4.550 0.006 0.000 0.345 48 Y C 0.144 176.052 175.900 0.015 0.000 1.014 48 Y CA -1.736 56.370 58.100 0.010 0.000 1.063 48 Y CB 0.815 39.256 38.460 -0.032 0.000 1.272 48 Y HN 0.619 nan 8.280 nan 0.000 0.477 49 D N 1.357 121.768 120.400 0.020 0.000 2.723 49 D HA -0.238 4.406 4.640 0.006 0.000 0.236 49 D C 0.639 176.950 176.300 0.018 0.000 1.138 49 D CA 1.849 55.799 54.000 -0.085 0.000 0.676 49 D CB -1.179 39.533 40.800 -0.146 0.000 1.069 49 D HN 1.000 nan 8.370 nan 0.000 0.430 50 T N -2.547 112.095 114.554 0.146 0.000 12.380 50 T HA -0.328 4.026 4.350 0.006 0.000 0.415 50 T C 1.002 175.818 174.700 0.193 0.000 1.471 50 T CA 3.165 65.416 62.100 0.252 0.000 2.420 50 T CB -1.519 67.542 68.868 0.321 0.000 2.818 50 T HN 0.792 nan 8.240 nan 0.000 0.798 51 S N -0.022 115.697 115.700 0.032 0.000 2.787 51 S HA 0.372 4.846 4.470 0.006 0.000 0.255 51 S C -0.104 174.407 174.600 -0.149 0.000 1.051 51 S CA -0.629 57.556 58.200 -0.024 0.000 1.124 51 S CB 0.596 63.793 63.200 -0.005 0.000 1.104 51 S HN 0.549 nan 8.310 nan 0.000 0.623 52 K N 2.076 122.271 120.400 -0.342 0.000 2.258 52 K HA 0.453 4.777 4.320 0.006 0.000 0.284 52 K C -0.769 175.558 176.600 -0.454 0.000 1.051 52 K CA -0.307 55.660 56.287 -0.533 0.000 0.923 52 K CB 1.140 33.009 32.500 -1.052 0.000 1.046 52 K HN 0.286 nan 8.250 nan 0.000 0.474 53 L N 2.992 124.082 121.223 -0.220 0.000 2.305 53 L HA 0.261 4.604 4.340 0.006 0.000 0.281 53 L C 0.665 177.539 176.870 0.006 0.000 1.085 53 L CA -0.627 54.126 54.840 -0.145 0.000 0.813 53 L CB 1.142 43.099 42.059 -0.172 0.000 1.157 53 L HN 0.742 nan 8.230 nan 0.000 0.436 54 A N 2.912 125.749 122.820 0.029 0.000 2.448 54 A HA 0.165 4.489 4.320 0.006 0.000 0.239 54 A C 0.529 178.064 177.584 -0.081 0.000 1.080 54 A CA -0.113 51.963 52.037 0.065 0.000 0.779 54 A CB 0.443 19.430 19.000 -0.023 0.000 1.026 54 A HN 0.693 nan 8.150 nan 0.000 0.499 55 S N -0.105 115.568 115.700 -0.044 0.000 2.549 55 S HA 0.423 4.897 4.470 0.006 0.000 0.286 55 S C 1.431 175.968 174.600 -0.105 0.000 1.314 55 S CA 1.077 59.241 58.200 -0.059 0.000 1.062 55 S CB -0.130 63.053 63.200 -0.028 0.000 0.865 55 S HN 2.423 nan 8.310 nan 0.000 0.498 56 G N 2.949 111.684 108.800 -0.108 0.000 2.234 56 G HA2 -0.232 3.731 3.960 0.006 0.000 0.235 56 G HA3 -0.232 3.731 3.960 0.006 0.000 0.235 56 G C 0.122 174.892 174.900 -0.218 0.000 0.997 56 G CA 0.009 45.043 45.100 -0.110 0.000 0.623 56 G HN 1.004 nan 8.290 nan 0.000 0.514 57 V N 3.227 122.893 119.914 -0.414 0.000 2.521 57 V HA 0.366 4.489 4.120 0.006 0.000 0.286 57 V C -1.229 174.665 176.094 -0.334 0.000 1.034 57 V CA -0.917 60.938 62.300 -0.743 0.000 1.045 57 V CB 0.981 32.089 31.823 -1.192 0.000 0.974 57 V HN 0.198 nan 8.190 nan 0.000 0.480 58 P HA -0.008 nan 4.420 nan 0.000 0.261 58 P C 0.576 177.962 177.300 0.143 0.000 1.173 58 P CA 0.287 63.485 63.100 0.164 0.000 0.760 58 P CB 0.578 32.546 31.700 0.446 0.000 0.783 59 A N 3.759 126.670 122.820 0.152 0.000 2.178 59 A HA -0.182 4.141 4.320 0.006 0.000 0.218 59 A C 1.504 179.168 177.584 0.134 0.000 1.157 59 A CA 1.085 53.182 52.037 0.100 0.000 0.689 59 A CB -1.141 17.902 19.000 0.072 0.000 0.787 59 A HN 0.758 nan 8.150 nan 0.000 0.465 60 H N -2.750 116.365 119.070 0.075 0.000 2.543 60 H HA 0.232 4.791 4.556 0.006 0.000 0.269 60 H C -0.465 174.811 175.328 -0.086 0.000 1.005 60 H CA -0.429 55.608 56.048 -0.019 0.000 1.146 60 H CB -0.666 29.056 29.762 -0.067 0.000 1.353 60 H HN 0.367 nan 8.280 nan 0.000 0.595 61 F N 1.684 121.460 119.950 -0.290 0.000 2.397 61 F HA 0.497 5.028 4.527 0.006 0.000 0.331 61 F C 0.766 176.460 175.800 -0.175 0.000 1.090 61 F CA -0.674 57.171 58.000 -0.258 0.000 1.065 61 F CB 1.523 40.382 39.000 -0.235 0.000 1.184 61 F HN 0.023 nan 8.300 nan 0.000 0.499 62 R N 1.198 121.696 120.500 -0.004 0.000 2.584 62 R HA 0.622 4.966 4.340 0.006 0.000 0.276 62 R C -1.228 175.018 176.300 -0.090 0.000 1.046 62 R CA -0.682 55.392 56.100 -0.044 0.000 0.906 62 R CB 1.802 32.067 30.300 -0.057 0.000 1.215 62 R HN 0.845 nan 8.270 nan 0.000 0.449 63 G N 1.094 109.860 108.800 -0.058 0.000 2.448 63 G HA2 0.586 4.549 3.960 0.006 0.000 0.324 63 G HA3 0.586 4.549 3.960 0.006 0.000 0.324 63 G C -1.053 173.886 174.900 0.065 0.000 1.203 63 G CA -0.320 44.761 45.100 -0.032 0.000 0.954 63 G HN 0.709 nan 8.290 nan 0.000 0.480 64 S N -0.332 115.455 115.700 0.144 0.000 2.672 64 S HA 0.955 5.429 4.470 0.006 0.000 0.271 64 S C -0.118 174.583 174.600 0.169 0.000 1.171 64 S CA 0.119 58.396 58.200 0.128 0.000 0.817 64 S CB 1.581 64.801 63.200 0.033 0.000 1.150 64 S HN 2.581 nan 8.310 nan 0.000 0.478 65 G N -0.239 108.540 108.800 -0.034 0.000 2.347 65 G HA2 0.481 4.444 3.960 0.006 0.000 0.341 65 G HA3 0.481 4.444 3.960 0.006 0.000 0.341 65 G C -0.668 173.817 174.900 -0.691 0.000 1.287 65 G CA 0.164 45.001 45.100 -0.439 0.000 0.984 65 G HN 2.049 nan 8.290 nan 0.000 0.526 66 S N -1.828 113.193 115.700 -1.133 0.000 2.597 66 S HA 0.715 5.189 4.470 0.006 0.000 0.274 66 S C 1.116 175.476 174.600 -0.399 0.000 1.132 66 S CA 1.199 59.059 58.200 -0.567 0.000 0.835 66 S CB 0.820 63.896 63.200 -0.207 0.000 1.092 66 S HN 3.002 nan 8.310 nan 0.000 0.457 67 G N 2.380 111.160 108.800 -0.034 0.000 2.793 67 G HA2 -0.378 3.586 3.960 0.006 0.000 0.334 67 G HA3 -0.378 3.586 3.960 0.006 0.000 0.334 67 G C 0.971 175.962 174.900 0.152 0.000 1.186 67 G CA 1.920 47.050 45.100 0.049 0.000 0.960 67 G HN 2.096 nan 8.290 nan 0.000 0.562 68 T N -2.920 111.679 114.554 0.075 0.000 3.044 68 T HA 0.609 4.963 4.350 0.006 0.000 0.260 68 T C 0.583 175.367 174.700 0.141 0.000 1.019 68 T CA 1.257 63.433 62.100 0.126 0.000 0.921 68 T CB 0.616 69.522 68.868 0.063 0.000 1.053 68 T HN 1.398 nan 8.240 nan 0.000 0.533 69 S N 0.532 116.240 115.700 0.013 0.000 2.659 69 S HA 0.712 5.186 4.470 0.006 0.000 0.312 69 S C -1.803 172.704 174.600 -0.154 0.000 1.114 69 S CA -0.633 57.575 58.200 0.013 0.000 1.063 69 S CB 0.570 63.755 63.200 -0.026 0.000 0.996 69 S HN 0.355 nan 8.310 nan 0.000 0.478 70 Y N 1.548 121.927 120.300 0.132 0.000 2.605 70 Y HA 0.735 5.289 4.550 0.006 0.000 0.343 70 Y C 0.370 176.474 175.900 0.340 0.000 1.036 70 Y CA -0.589 57.647 58.100 0.226 0.000 1.065 70 Y CB 2.315 40.926 38.460 0.252 0.000 1.288 70 Y HN 0.746 nan 8.280 nan 0.000 0.481 71 S N 1.058 117.062 115.700 0.507 0.000 2.596 71 S HA 0.762 5.236 4.470 0.006 0.000 0.270 71 S C -2.070 172.466 174.600 -0.107 0.000 1.155 71 S CA -0.912 57.450 58.200 0.271 0.000 0.827 71 S CB 1.816 65.072 63.200 0.093 0.000 1.130 71 S HN 0.808 nan 8.310 nan 0.000 0.467 72 L N 1.252 122.136 121.223 -0.566 0.000 2.362 72 L HA 0.808 5.151 4.340 0.006 0.000 0.275 72 L C -1.248 175.361 176.870 -0.434 0.000 0.998 72 L CA -0.064 54.296 54.840 -0.800 0.000 0.820 72 L CB 2.091 43.232 42.059 -1.530 0.000 1.270 72 L HN 0.940 nan 8.230 nan 0.000 0.415 73 T N 5.613 119.983 114.554 -0.306 0.000 2.863 73 T HA 0.591 4.944 4.350 0.006 0.000 0.285 73 T C -0.456 174.045 174.700 -0.332 0.000 1.009 73 T CA -0.279 61.669 62.100 -0.254 0.000 0.989 73 T CB 1.588 70.357 68.868 -0.164 0.000 1.004 73 T HN 0.407 nan 8.240 nan 0.000 0.455 74 I N 2.285 122.633 120.570 -0.371 0.000 2.420 74 I HA 0.260 4.434 4.170 0.006 0.000 0.282 74 I C 0.061 176.037 176.117 -0.236 0.000 1.019 74 I CA -0.605 60.380 61.300 -0.525 0.000 1.130 74 I CB 1.553 39.188 38.000 -0.609 0.000 1.262 74 I HN 0.494 nan 8.210 nan 0.000 0.454 75 S N 5.018 120.638 115.700 -0.134 0.000 2.955 75 S HA 0.519 4.992 4.470 0.006 0.000 0.294 75 S C 0.624 175.222 174.600 -0.004 0.000 1.198 75 S CA -0.388 57.783 58.200 -0.048 0.000 1.008 75 S CB 0.456 63.637 63.200 -0.032 0.000 1.279 75 S HN 1.025 nan 8.310 nan 0.000 0.508 76 G N 3.158 111.936 108.800 -0.038 0.000 2.859 76 G HA2 -0.169 3.795 3.960 0.006 0.000 0.251 76 G HA3 -0.169 3.795 3.960 0.006 0.000 0.251 76 G C -0.367 174.497 174.900 -0.061 0.000 0.978 76 G CA -0.899 44.156 45.100 -0.075 0.000 1.270 76 G HN 0.594 nan 8.290 nan 0.000 0.601 77 M N 1.317 120.894 119.600 -0.039 0.000 2.284 77 M HA 0.412 4.896 4.480 0.006 0.000 0.351 77 M C 0.522 176.822 176.300 0.001 0.000 1.443 77 M CA 0.867 56.161 55.300 -0.010 0.000 1.031 77 M CB -0.017 32.572 32.600 -0.018 0.000 1.893 77 M HN 0.494 nan 8.290 nan 0.000 0.456 78 E N 3.558 123.797 120.200 0.066 0.000 2.277 78 E HA 0.562 4.915 4.350 0.006 0.000 0.266 78 E C 0.511 177.158 176.600 0.078 0.000 0.901 78 E CA -0.316 56.118 56.400 0.055 0.000 0.782 78 E CB 1.319 31.069 29.700 0.082 0.000 1.228 78 E HN 0.824 nan 8.360 nan 0.000 0.424 79 A N 1.970 124.814 122.820 0.039 0.000 1.927 79 A HA -0.273 4.051 4.320 0.006 0.000 0.220 79 A C 1.648 179.269 177.584 0.062 0.000 1.185 79 A CA 1.871 53.923 52.037 0.025 0.000 0.639 79 A CB -0.502 18.494 19.000 -0.007 0.000 0.820 79 A HN 0.721 nan 8.150 nan 0.000 0.451 80 E N -0.368 119.894 120.200 0.102 0.000 2.516 80 E HA -0.086 4.267 4.350 0.006 0.000 0.199 80 E C 0.522 177.245 176.600 0.205 0.000 1.069 80 E CA 0.541 57.020 56.400 0.133 0.000 0.876 80 E CB 0.001 29.793 29.700 0.154 0.000 0.843 80 E HN 0.568 nan 8.360 nan 0.000 0.530 81 D N 0.471 121.023 120.400 0.253 0.000 2.333 81 D HA 0.026 4.670 4.640 0.006 0.000 0.208 81 D C 0.445 176.920 176.300 0.292 0.000 0.984 81 D CA 0.171 54.403 54.000 0.386 0.000 0.873 81 D CB 0.098 41.113 40.800 0.358 0.000 0.935 81 D HN 0.066 nan 8.370 nan 0.000 0.521 82 A N 0.759 123.673 122.820 0.157 0.000 2.520 82 A HA 0.495 4.819 4.320 0.006 0.000 0.245 82 A C 0.477 178.078 177.584 0.028 0.000 1.072 82 A CA 0.605 52.706 52.037 0.106 0.000 0.761 82 A CB 0.143 19.175 19.000 0.053 0.000 1.004 82 A HN 0.250 nan 8.150 nan 0.000 0.499 83 A N 1.884 124.700 122.820 -0.007 0.000 2.343 83 A HA 0.628 4.952 4.320 0.006 0.000 0.296 83 A C -0.345 177.081 177.584 -0.263 0.000 1.020 83 A CA -0.203 51.708 52.037 -0.211 0.000 0.579 83 A CB -0.120 18.607 19.000 -0.457 0.000 1.441 83 A HN 1.093 nan 8.150 nan 0.000 0.552 84 T N 1.021 115.335 114.554 -0.400 0.000 2.794 84 T HA 0.648 5.002 4.350 0.006 0.000 0.280 84 T C -1.465 172.884 174.700 -0.585 0.000 0.987 84 T CA 0.269 62.149 62.100 -0.367 0.000 0.993 84 T CB 0.340 69.021 68.868 -0.312 0.000 0.939 84 T HN 0.380 nan 8.240 nan 0.000 0.449 85 Y N 1.814 121.987 120.300 -0.213 0.000 2.352 85 Y HA 0.534 5.087 4.550 0.006 0.000 0.339 85 Y C -0.575 175.299 175.900 -0.043 0.000 0.992 85 Y CA -1.110 56.978 58.100 -0.020 0.000 1.100 85 Y CB 1.102 39.653 38.460 0.152 0.000 1.192 85 Y HN 0.575 nan 8.280 nan 0.000 0.458 86 Y N 1.946 122.483 120.300 0.395 0.000 2.364 86 Y HA 0.510 5.064 4.550 0.006 0.000 0.340 86 Y C 0.246 176.305 175.900 0.265 0.000 0.975 86 Y CA -1.416 56.861 58.100 0.295 0.000 1.089 86 Y CB 1.174 39.757 38.460 0.205 0.000 1.192 86 Y HN 0.742 nan 8.280 nan 0.000 0.454 87 c N 2.188 120.837 118.600 0.081 0.000 2.362 87 c HA 0.806 5.380 4.570 0.006 0.000 0.363 87 c C -0.425 173.611 174.090 -0.090 0.000 1.220 87 c CA -0.582 55.478 56.329 -0.449 0.000 2.379 87 c CB 1.287 43.163 42.510 -1.056 0.000 2.351 87 c HN 0.848 nan 8.230 nan 0.000 0.582 88 Q N 1.364 121.021 119.800 -0.237 0.000 2.353 88 Q HA 0.527 4.871 4.340 0.006 0.000 0.275 88 Q C -1.796 173.949 176.000 -0.424 0.000 1.029 88 Q CA -0.004 55.636 55.803 -0.271 0.000 0.848 88 Q CB 2.488 31.180 28.738 -0.076 0.000 1.390 88 Q HN 1.055 nan 8.270 nan 0.000 0.401 89 Q N 1.383 120.850 119.800 -0.555 0.000 2.456 89 Q HA 0.663 5.006 4.340 0.006 0.000 0.283 89 Q C -1.405 174.317 176.000 -0.464 0.000 1.084 89 Q CA -0.592 54.897 55.803 -0.524 0.000 0.801 89 Q CB 1.594 30.059 28.738 -0.456 0.000 1.434 89 Q HN 0.627 nan 8.270 nan 0.000 0.419 90 W N 1.685 122.641 121.300 -0.573 0.000 0.830 90 W HA 0.455 5.119 4.660 0.006 0.000 0.261 90 W C -0.497 175.898 176.519 -0.207 0.000 0.827 90 W CA -0.719 56.443 57.345 -0.305 0.000 1.701 90 W CB 0.526 29.907 29.460 -0.131 0.000 1.057 90 W HN 0.758 nan 8.180 nan 0.000 0.445 91 S N -0.216 115.356 115.700 -0.212 0.000 2.470 91 S HA 0.128 4.602 4.470 0.006 0.000 0.225 91 S C 0.752 175.286 174.600 -0.112 0.000 1.006 91 S CA 0.635 58.709 58.200 -0.210 0.000 0.934 91 S CB 0.410 63.453 63.200 -0.260 0.000 0.778 91 S HN 0.067 nan 8.310 nan 0.000 0.517 92 S N 1.381 117.059 115.700 -0.035 0.000 2.548 92 S HA 0.452 4.926 4.470 0.006 0.000 0.286 92 S C -0.757 173.938 174.600 0.158 0.000 1.098 92 S CA -0.865 57.346 58.200 0.019 0.000 0.930 92 S CB 1.662 64.863 63.200 0.003 0.000 1.070 92 S HN 0.262 nan 8.310 nan 0.000 0.480 93 N N 2.809 121.603 118.700 0.157 0.000 2.479 93 N HA 0.524 5.267 4.740 0.006 0.000 0.285 93 N C -2.287 173.315 175.510 0.153 0.000 1.075 93 N CA -1.246 51.965 53.050 0.269 0.000 0.967 93 N CB 0.605 39.224 38.487 0.221 0.000 1.137 93 N HN 0.354 nan 8.380 nan 0.000 0.472 94 P HA 0.161 nan 4.420 nan 0.000 0.279 94 P C -0.745 176.638 177.300 0.138 0.000 1.252 94 P CA -0.481 62.714 63.100 0.159 0.000 0.811 94 P CB 0.603 32.343 31.700 0.068 0.000 1.035 95 F N 2.159 121.948 119.950 -0.268 0.000 2.578 95 F HA 0.200 4.730 4.527 0.006 0.000 0.376 95 F C 0.243 175.793 175.800 -0.416 0.000 1.085 95 F CA 0.539 58.179 58.000 -0.599 0.000 1.260 95 F CB 0.475 38.718 39.000 -1.263 0.000 1.095 95 F HN 0.423 nan 8.300 nan 0.000 0.573 96 T N 2.983 117.372 114.554 -0.274 0.000 2.903 96 T HA 0.580 4.934 4.350 0.006 0.000 0.299 96 T C -0.969 173.520 174.700 -0.353 0.000 1.093 96 T CA -0.821 61.167 62.100 -0.187 0.000 1.002 96 T CB 1.470 70.293 68.868 -0.075 0.000 1.127 96 T HN 0.438 nan 8.240 nan 0.000 0.488 97 F N 0.095 120.039 119.950 -0.010 0.000 2.523 97 F HA 0.715 5.245 4.527 0.007 0.000 0.329 97 F C 1.252 177.057 175.800 0.009 0.000 1.061 97 F CA -0.662 57.331 58.000 -0.011 0.000 0.967 97 F CB 1.732 40.721 39.000 -0.017 0.000 1.218 97 F HN 1.001 nan 8.300 nan 0.000 0.480 98 G N -0.101 108.860 108.800 0.268 0.000 2.528 98 G HA2 0.300 4.264 3.960 0.006 0.000 0.289 98 G HA3 0.300 4.264 3.960 0.006 0.000 0.289 98 G C 0.279 175.352 174.900 0.288 0.000 1.192 98 G CA -0.562 44.647 45.100 0.181 0.000 0.921 98 G HN 0.629 nan 8.290 nan 0.000 0.512 99 S N -0.647 115.180 115.700 0.211 0.000 2.561 99 S HA 0.341 4.814 4.470 0.006 0.000 0.225 99 S C 1.168 175.908 174.600 0.233 0.000 0.977 99 S CA 0.800 59.137 58.200 0.229 0.000 0.926 99 S CB -0.534 62.745 63.200 0.132 0.000 0.769 99 S HN 1.810 nan 8.310 nan 0.000 0.533 100 G N 0.521 109.398 108.800 0.128 0.000 2.692 100 G HA2 -0.121 3.843 3.960 0.006 0.000 0.686 100 G HA3 -0.121 3.843 3.960 0.006 0.000 0.686 100 G C -0.642 174.204 174.900 -0.090 0.000 1.243 100 G CA -0.814 44.155 45.100 -0.219 0.000 0.782 100 G HN 0.152 nan 8.290 nan 0.000 0.625 101 T N 2.076 116.599 114.554 -0.053 0.000 2.786 101 T HA 0.517 4.871 4.350 0.006 0.000 0.283 101 T C 0.261 174.977 174.700 0.027 0.000 0.992 101 T CA -0.519 61.607 62.100 0.044 0.000 0.954 101 T CB 1.424 70.376 68.868 0.140 0.000 0.934 101 T HN 0.664 nan 8.240 nan 0.000 0.440 102 K N 3.770 124.175 120.400 0.009 0.000 2.262 102 K HA 0.462 4.786 4.320 0.006 0.000 0.282 102 K C -0.983 175.655 176.600 0.064 0.000 1.066 102 K CA -0.754 55.539 56.287 0.010 0.000 0.901 102 K CB 0.494 32.989 32.500 -0.008 0.000 1.089 102 K HN 0.332 nan 8.250 nan 0.000 0.476 103 L N 4.301 125.587 121.223 0.105 0.000 2.287 103 L HA 0.352 4.696 4.340 0.006 0.000 0.287 103 L C -0.564 176.369 176.870 0.105 0.000 1.022 103 L CA 0.003 54.916 54.840 0.122 0.000 0.814 103 L CB 1.379 43.554 42.059 0.194 0.000 1.217 103 L HN 0.689 nan 8.230 nan 0.000 0.420 104 E N 4.022 124.283 120.200 0.102 0.000 2.222 104 E HA 0.349 4.703 4.350 0.006 0.000 0.272 104 E C -1.264 175.398 176.600 0.104 0.000 0.982 104 E CA -0.960 55.513 56.400 0.121 0.000 0.842 104 E CB 1.970 31.775 29.700 0.174 0.000 1.144 104 E HN 0.653 nan 8.360 nan 0.000 0.397 105 I N 3.533 124.153 120.570 0.084 0.000 2.336 105 I HA 0.245 4.418 4.170 0.006 0.000 0.292 105 I C -0.602 175.523 176.117 0.013 0.000 0.991 105 I CA -0.478 60.842 61.300 0.033 0.000 1.227 105 I CB 0.905 38.899 38.000 -0.011 0.000 1.366 105 I HN 0.406 nan 8.210 nan 0.000 0.466 106 N N 6.885 125.588 118.700 0.004 0.000 2.513 106 N HA 0.531 5.275 4.740 0.006 0.000 0.274 106 N C -0.665 174.695 175.510 -0.250 0.000 1.189 106 N CA -0.246 52.782 53.050 -0.036 0.000 0.975 106 N CB 1.173 39.695 38.487 0.058 0.000 1.157 106 N HN 0.683 nan 8.380 nan 0.000 0.465 107 R N -0.943 119.251 120.500 -0.511 0.000 2.733 107 R HA 0.704 5.048 4.340 0.006 0.000 0.272 107 R C -1.194 174.927 176.300 -0.299 0.000 1.029 107 R CA -1.009 54.832 56.100 -0.432 0.000 0.888 107 R CB 0.273 30.253 30.300 -0.535 0.000 1.251 107 R HN 0.380 nan 8.270 nan 0.000 0.464 108 A N 0.947 123.697 122.820 -0.116 0.000 2.466 108 A HA 0.209 4.533 4.320 0.006 0.000 0.238 108 A C -0.531 177.137 177.584 0.140 0.000 1.074 108 A CA -0.102 51.951 52.037 0.027 0.000 0.774 108 A CB -0.102 18.913 19.000 0.026 0.000 1.015 108 A HN 0.669 nan 8.150 nan 0.000 0.498 109 D N 0.718 121.260 120.400 0.237 0.000 2.382 109 D HA 0.401 5.044 4.640 0.006 0.000 0.245 109 D C -0.020 176.446 176.300 0.275 0.000 1.120 109 D CA 0.873 55.081 54.000 0.347 0.000 0.890 109 D CB 1.106 42.063 40.800 0.263 0.000 1.201 109 D HN 0.435 nan 8.370 nan 0.000 0.433 110 T N -0.290 114.472 114.554 0.346 0.000 2.952 110 T HA 0.569 4.923 4.350 0.006 0.000 0.305 110 T C -0.857 173.993 174.700 0.250 0.000 1.064 110 T CA -0.671 61.574 62.100 0.242 0.000 1.008 110 T CB 1.150 70.125 68.868 0.178 0.000 1.078 110 T HN 0.373 nan 8.240 nan 0.000 0.459 111 A N 5.887 128.810 122.820 0.171 0.000 2.386 111 A HA 0.693 5.017 4.320 0.006 0.000 0.248 111 A C -2.252 175.358 177.584 0.044 0.000 1.082 111 A CA -1.128 50.962 52.037 0.090 0.000 0.789 111 A CB -0.113 18.939 19.000 0.086 0.000 1.025 111 A HN 0.696 nan 8.150 nan 0.000 0.490 112 P HA 0.244 nan 4.420 nan 0.000 0.281 112 P C -0.596 176.718 177.300 0.023 0.000 1.249 112 P CA -0.080 63.033 63.100 0.023 0.000 0.810 112 P CB 0.931 32.504 31.700 -0.212 0.000 1.008 113 T N 1.618 116.215 114.554 0.071 0.000 2.733 113 T HA 0.302 4.656 4.350 0.006 0.000 0.294 113 T C 0.085 174.824 174.700 0.065 0.000 0.956 113 T CA -0.288 61.847 62.100 0.059 0.000 0.987 113 T CB 0.293 69.206 68.868 0.075 0.000 0.920 113 T HN 0.086 nan 8.240 nan 0.000 0.470 114 V N 3.656 123.584 119.914 0.024 0.000 2.472 114 V HA 0.594 4.718 4.120 0.006 0.000 0.290 114 V C 0.121 176.222 176.094 0.012 0.000 1.037 114 V CA -0.620 61.688 62.300 0.013 0.000 0.908 114 V CB 1.667 33.456 31.823 -0.056 0.000 0.985 114 V HN 0.924 nan 8.190 nan 0.000 0.454 115 S N 4.775 120.500 115.700 0.041 0.000 2.571 115 S HA 0.648 5.121 4.470 0.006 0.000 0.284 115 S C -0.664 173.800 174.600 -0.228 0.000 1.128 115 S CA -0.388 57.754 58.200 -0.096 0.000 0.970 115 S CB 1.840 65.070 63.200 0.050 0.000 1.039 115 S HN 0.696 nan 8.310 nan 0.000 0.485 116 I N 2.867 123.200 120.570 -0.395 0.000 2.493 116 I HA 0.644 4.818 4.170 0.006 0.000 0.298 116 I C -1.826 173.948 176.117 -0.571 0.000 0.998 116 I CA -1.066 60.100 61.300 -0.222 0.000 1.137 116 I CB 0.799 38.843 38.000 0.074 0.000 1.310 116 I HN 0.563 nan 8.210 nan 0.000 0.445 117 F N 7.203 127.140 119.950 -0.022 0.000 2.499 117 F HA 0.528 5.055 4.527 0.000 0.000 0.333 117 F C -2.292 173.415 175.800 -0.156 0.000 1.138 117 F CA -2.102 55.813 58.000 -0.142 0.000 0.945 117 F CB 1.281 40.153 39.000 -0.213 0.000 1.181 117 F HN 0.273 nan 8.300 nan 0.000 0.435 118 P HA 0.198 nan 4.420 nan 0.000 0.273 118 P C -2.552 174.615 177.300 -0.221 0.000 1.250 118 P CA -1.127 61.747 63.100 -0.376 0.000 0.793 118 P CB 0.140 31.360 31.700 -0.800 0.000 1.011 119 P HA 0.026 nan 4.420 nan 0.000 0.267 119 P C -0.148 177.033 177.300 -0.199 0.000 1.200 119 P CA 0.197 63.104 63.100 -0.323 0.000 0.772 119 P CB 0.161 31.513 31.700 -0.579 0.000 0.855 120 S N 0.551 116.166 115.700 -0.142 0.000 2.603 120 S HA 0.094 4.568 4.470 0.006 0.000 0.268 120 S C 1.432 175.985 174.600 -0.078 0.000 1.317 120 S CA 0.182 58.327 58.200 -0.091 0.000 1.012 120 S CB 0.436 63.593 63.200 -0.072 0.000 0.926 120 S HN 0.481 nan 8.310 nan 0.000 0.539 121 S N 0.885 116.556 115.700 -0.049 0.000 2.419 121 S HA -0.159 4.314 4.470 0.006 0.000 0.233 121 S C 1.340 175.922 174.600 -0.029 0.000 1.016 121 S CA 1.093 59.275 58.200 -0.030 0.000 0.974 121 S CB -0.748 62.442 63.200 -0.017 0.000 0.786 121 S HN 0.838 nan 8.310 nan 0.000 0.492 122 E N 1.225 121.404 120.200 -0.035 0.000 2.072 122 E HA -0.157 4.197 4.350 0.006 0.000 0.190 122 E C 2.332 178.910 176.600 -0.038 0.000 0.982 122 E CA 1.146 57.527 56.400 -0.031 0.000 0.803 122 E CB -0.226 29.456 29.700 -0.030 0.000 0.755 122 E HN 0.726 nan 8.360 nan 0.000 0.453 123 Q N 0.855 120.622 119.800 -0.055 0.000 2.119 123 Q HA -0.157 4.186 4.340 0.006 0.000 0.201 123 Q C 2.190 178.155 176.000 -0.058 0.000 0.972 123 Q CA 0.949 56.713 55.803 -0.064 0.000 0.847 123 Q CB -0.002 28.680 28.738 -0.093 0.000 0.903 123 Q HN 0.288 nan 8.270 nan 0.000 0.433 124 L N 0.119 121.306 121.223 -0.060 0.000 2.079 124 L HA -0.194 4.150 4.340 0.006 0.000 0.210 124 L C 2.388 179.253 176.870 -0.008 0.000 1.081 124 L CA 1.547 56.369 54.840 -0.031 0.000 0.752 124 L CB -0.625 41.430 42.059 -0.007 0.000 0.896 124 L HN 0.280 nan 8.230 nan 0.000 0.433 125 T N -1.257 113.290 114.554 -0.012 0.000 2.881 125 T HA -0.129 4.224 4.350 0.006 0.000 0.270 125 T C 1.863 176.559 174.700 -0.007 0.000 1.068 125 T CA 1.437 63.533 62.100 -0.006 0.000 1.131 125 T CB -0.077 68.786 68.868 -0.008 0.000 0.871 125 T HN 0.255 nan 8.240 nan 0.000 0.479 126 S N -0.003 115.688 115.700 -0.015 0.000 2.603 126 S HA 0.341 4.815 4.470 0.006 0.000 0.220 126 S C 1.752 176.345 174.600 -0.012 0.000 0.967 126 S CA 0.424 58.615 58.200 -0.015 0.000 0.920 126 S CB -0.103 63.084 63.200 -0.023 0.000 0.773 126 S HN 0.738 nan 8.310 nan 0.000 0.529 127 G N 0.898 109.693 108.800 -0.007 0.000 2.143 127 G HA2 -0.158 3.805 3.960 0.006 0.000 0.249 127 G HA3 -0.158 3.805 3.960 0.006 0.000 0.249 127 G C 0.191 175.088 174.900 -0.006 0.000 0.981 127 G CA -0.136 44.965 45.100 0.001 0.000 0.665 127 G HN 0.848 nan 8.290 nan 0.000 0.528 128 G N -1.255 107.529 108.800 -0.026 0.000 2.537 128 G HA2 0.950 4.914 3.960 0.006 0.000 0.308 128 G HA3 0.950 4.914 3.960 0.006 0.000 0.308 128 G C -0.544 174.301 174.900 -0.092 0.000 1.237 128 G CA -0.111 44.961 45.100 -0.047 0.000 0.968 128 G HN 1.709 nan 8.290 nan 0.000 0.481 129 A N 0.295 123.036 122.820 -0.132 0.000 2.466 129 A HA 0.727 5.051 4.320 0.006 0.000 0.284 129 A C -0.531 176.888 177.584 -0.274 0.000 1.049 129 A CA -0.443 51.430 52.037 -0.273 0.000 0.760 129 A CB 1.349 20.135 19.000 -0.357 0.000 1.274 129 A HN 0.830 nan 8.150 nan 0.000 0.412 130 S N 0.836 116.366 115.700 -0.283 0.000 2.473 130 S HA 0.641 5.115 4.470 0.006 0.000 0.307 130 S C -0.417 174.026 174.600 -0.262 0.000 1.094 130 S CA -0.518 57.536 58.200 -0.243 0.000 1.070 130 S CB 1.638 64.739 63.200 -0.166 0.000 1.019 130 S HN 0.725 nan 8.310 nan 0.000 0.480 131 V N 3.782 123.528 119.914 -0.279 0.000 2.370 131 V HA 0.500 4.624 4.120 0.006 0.000 0.283 131 V C -0.219 175.843 176.094 -0.055 0.000 1.023 131 V CA -0.621 61.586 62.300 -0.155 0.000 0.857 131 V CB 1.419 33.141 31.823 -0.169 0.000 0.985 131 V HN 0.667 nan 8.190 nan 0.000 0.443 132 V N 3.609 123.601 119.914 0.131 0.000 2.630 132 V HA 0.525 4.649 4.120 0.006 0.000 0.305 132 V C -0.247 176.022 176.094 0.292 0.000 1.046 132 V CA -0.491 61.895 62.300 0.144 0.000 0.934 132 V CB 1.939 33.665 31.823 -0.162 0.000 1.003 132 V HN 0.993 nan 8.190 nan 0.000 0.451 133 c N 5.446 124.182 118.600 0.226 0.000 2.446 133 c HA 0.702 5.276 4.570 0.006 0.000 0.329 133 c C -1.090 173.066 174.090 0.110 0.000 1.166 133 c CA -0.655 55.734 56.329 0.100 0.000 1.341 133 c CB -0.010 42.445 42.510 -0.090 0.000 1.970 133 c HN 0.649 nan 8.230 nan 0.000 0.452 134 F N 6.463 126.543 119.950 0.217 0.000 2.415 134 F HA 0.601 5.130 4.527 0.003 0.000 0.348 134 F C 0.101 175.942 175.800 0.068 0.000 1.119 134 F CA -1.226 56.858 58.000 0.140 0.000 1.069 134 F CB 1.282 40.402 39.000 0.200 0.000 1.124 134 F HN 0.234 nan 8.300 nan 0.000 0.472 135 L N 4.351 125.715 121.223 0.235 0.000 2.301 135 L HA 0.371 4.715 4.340 0.006 0.000 0.278 135 L C -0.481 176.550 176.870 0.269 0.000 1.022 135 L CA -0.240 54.671 54.840 0.119 0.000 0.854 135 L CB 0.580 42.589 42.059 -0.085 0.000 1.226 135 L HN 0.617 nan 8.230 nan 0.000 0.429 136 N N 3.127 121.966 118.700 0.230 0.000 2.443 136 N HA 0.292 5.036 4.740 0.006 0.000 0.295 136 N C -0.421 175.218 175.510 0.215 0.000 1.076 136 N CA -0.783 52.388 53.050 0.201 0.000 0.919 136 N CB 0.839 39.392 38.487 0.110 0.000 1.176 136 N HN 0.420 nan 8.380 nan 0.000 0.487 137 N N 0.792 119.567 118.700 0.126 0.000 2.641 137 N HA -0.206 4.538 4.740 0.006 0.000 0.267 137 N C -1.540 174.057 175.510 0.144 0.000 1.087 137 N CA 0.768 53.854 53.050 0.059 0.000 0.731 137 N CB -1.329 37.185 38.487 0.045 0.000 0.886 137 N HN 0.422 nan 8.380 nan 0.000 0.547 138 F N -1.796 118.203 119.950 0.083 0.000 2.618 138 F HA 0.872 5.402 4.527 0.005 0.000 0.332 138 F C -0.418 175.551 175.800 0.283 0.000 1.061 138 F CA -1.526 56.503 58.000 0.048 0.000 0.974 138 F CB 1.427 40.278 39.000 -0.249 0.000 1.310 138 F HN 0.045 nan 8.300 nan 0.000 0.491 139 Y N 1.744 122.281 120.300 0.395 0.000 2.480 139 Y HA 0.462 5.015 4.550 0.005 0.000 0.329 139 Y C -2.939 173.300 175.900 0.564 0.000 1.127 139 Y CA -2.118 56.238 58.100 0.426 0.000 1.037 139 Y CB 2.396 40.994 38.460 0.231 0.000 1.320 139 Y HN 0.546 nan 8.280 nan 0.000 0.446 140 P HA 0.074 nan 4.420 nan 0.000 0.275 140 P C -0.098 177.211 177.300 0.014 0.000 1.270 140 P CA -0.064 62.665 63.100 -0.618 0.000 0.791 140 P CB 1.265 32.693 31.700 -0.454 0.000 1.089 141 K N -0.332 119.888 120.400 -0.301 0.000 2.209 141 K HA -0.147 4.176 4.320 0.006 0.000 0.204 141 K C 0.498 177.187 176.600 0.149 0.000 1.048 141 K CA 0.855 56.938 56.287 -0.339 0.000 0.940 141 K CB -0.510 31.372 32.500 -1.031 0.000 0.729 141 K HN 0.386 nan 8.250 nan 0.000 0.451 142 D N 1.026 121.455 120.400 0.049 0.000 2.434 142 D HA 0.100 4.744 4.640 0.006 0.000 0.252 142 D C -0.702 175.743 176.300 0.241 0.000 1.185 142 D CA 0.519 54.567 54.000 0.081 0.000 0.886 142 D CB 0.283 41.063 40.800 -0.033 0.000 1.148 142 D HN 0.253 nan 8.370 nan 0.000 0.483 143 I N 2.876 123.600 120.570 0.257 0.000 2.882 143 I HA 0.295 4.468 4.170 0.006 0.000 0.298 143 I C -1.819 174.389 176.117 0.150 0.000 1.462 143 I CA -0.806 60.598 61.300 0.173 0.000 1.000 143 I CB 1.741 39.700 38.000 -0.067 0.000 1.340 143 I HN 0.269 nan 8.210 nan 0.000 0.462 144 N N 4.754 123.482 118.700 0.046 0.000 2.258 144 N HA 0.578 5.322 4.740 0.006 0.000 0.299 144 N C -1.565 173.916 175.510 -0.047 0.000 1.047 144 N CA -0.385 52.688 53.050 0.039 0.000 0.814 144 N CB 2.958 41.464 38.487 0.032 0.000 1.413 144 N HN 0.207 nan 8.380 nan 0.000 0.478 145 V N 1.572 121.454 119.914 -0.054 0.000 2.540 145 V HA 0.401 4.525 4.120 0.006 0.000 0.302 145 V C -0.000 176.015 176.094 -0.131 0.000 1.035 145 V CA -0.716 61.486 62.300 -0.163 0.000 0.873 145 V CB 2.099 33.787 31.823 -0.225 0.000 0.992 145 V HN 0.533 nan 8.190 nan 0.000 0.428 146 K N 3.651 123.934 120.400 -0.196 0.000 2.270 146 K HA 0.496 4.820 4.320 0.006 0.000 0.255 146 K C -1.764 174.727 176.600 -0.182 0.000 0.936 146 K CA -0.575 55.653 56.287 -0.098 0.000 0.809 146 K CB 1.566 34.032 32.500 -0.057 0.000 1.131 146 K HN 0.609 nan 8.250 nan 0.000 0.427 147 W N 3.048 124.340 121.300 -0.014 0.000 2.551 147 W HA 0.425 5.086 4.660 0.003 0.000 0.330 147 W C -0.346 176.148 176.519 -0.040 0.000 1.063 147 W CA -0.577 56.758 57.345 -0.016 0.000 1.222 147 W CB 1.633 31.096 29.460 0.005 0.000 1.349 147 W HN 0.285 nan 8.180 nan 0.000 0.536 148 K N 3.795 124.321 120.400 0.211 0.000 2.507 148 K HA 0.523 4.846 4.320 0.006 0.000 0.251 148 K C -1.120 175.452 176.600 -0.047 0.000 0.943 148 K CA -0.724 55.591 56.287 0.046 0.000 0.794 148 K CB 2.053 34.541 32.500 -0.019 0.000 1.188 148 K HN 0.347 nan 8.250 nan 0.000 0.428 149 I N 2.918 123.394 120.570 -0.156 0.000 2.362 149 I HA 0.122 4.296 4.170 0.006 0.000 0.289 149 I C -0.471 175.452 176.117 -0.323 0.000 0.994 149 I CA -0.436 60.631 61.300 -0.388 0.000 1.158 149 I CB 1.548 39.271 38.000 -0.461 0.000 1.315 149 I HN 0.696 nan 8.210 nan 0.000 0.451 150 D N 5.426 125.633 120.400 -0.321 0.000 2.708 150 D HA -0.196 4.447 4.640 0.006 0.000 0.236 150 D C 1.157 177.384 176.300 -0.122 0.000 1.146 150 D CA 1.614 55.509 54.000 -0.176 0.000 0.662 150 D CB -0.950 39.800 40.800 -0.083 0.000 1.059 150 D HN 1.135 nan 8.370 nan 0.000 0.428 151 G N -1.620 107.106 108.800 -0.123 0.000 2.234 151 G HA2 -0.328 3.635 3.960 0.006 0.000 0.260 151 G HA3 -0.328 3.635 3.960 0.006 0.000 0.260 151 G C 0.443 175.304 174.900 -0.065 0.000 0.987 151 G CA 0.614 45.665 45.100 -0.081 0.000 0.625 151 G HN 0.619 nan 8.290 nan 0.000 0.532 152 S N 0.379 116.032 115.700 -0.077 0.000 2.525 152 S HA 0.523 4.996 4.470 0.006 0.000 0.290 152 S C 0.069 174.644 174.600 -0.042 0.000 1.152 152 S CA -0.360 57.807 58.200 -0.055 0.000 1.072 152 S CB 2.073 65.237 63.200 -0.060 0.000 1.027 152 S HN 0.567 nan 8.310 nan 0.000 0.500 153 E N 2.313 122.505 120.200 -0.014 0.000 2.384 153 E HA 0.059 4.413 4.350 0.006 0.000 0.266 153 E C -0.654 175.960 176.600 0.025 0.000 1.012 153 E CA -0.256 56.157 56.400 0.021 0.000 0.901 153 E CB 0.469 30.184 29.700 0.025 0.000 0.967 153 E HN 0.255 nan 8.360 nan 0.000 0.435 154 R N 3.770 124.311 120.500 0.068 0.000 2.393 154 R HA 0.112 4.456 4.340 0.006 0.000 0.315 154 R C 0.024 176.376 176.300 0.088 0.000 0.952 154 R CA -0.325 55.802 56.100 0.045 0.000 0.842 154 R CB 1.457 31.766 30.300 0.014 0.000 1.163 154 R HN 0.770 nan 8.270 nan 0.000 0.450 155 Q N 1.490 121.325 119.800 0.057 0.000 2.402 155 Q HA 0.125 4.469 4.340 0.006 0.000 0.231 155 Q C -0.044 175.984 176.000 0.048 0.000 0.888 155 Q CA 0.201 56.048 55.803 0.073 0.000 0.938 155 Q CB 0.710 29.484 28.738 0.059 0.000 1.086 155 Q HN 0.463 nan 8.270 nan 0.000 0.543 156 N N -0.655 118.056 118.700 0.018 0.000 2.524 156 N HA 0.174 4.918 4.740 0.006 0.000 0.283 156 N C 0.047 175.541 175.510 -0.027 0.000 1.142 156 N CA 1.071 54.123 53.050 0.003 0.000 0.984 156 N CB 1.075 39.563 38.487 0.002 0.000 1.155 156 N HN 0.377 nan 8.380 nan 0.000 0.467 157 G N 1.171 109.955 108.800 -0.028 0.000 2.132 157 G HA2 -0.209 3.755 3.960 0.006 0.000 0.234 157 G HA3 -0.209 3.755 3.960 0.006 0.000 0.234 157 G C -0.358 174.487 174.900 -0.091 0.000 0.989 157 G CA 0.086 45.151 45.100 -0.058 0.000 0.676 157 G HN 0.482 nan 8.290 nan 0.000 0.522 158 V N 1.593 121.479 119.914 -0.045 0.000 2.472 158 V HA 0.764 4.888 4.120 0.006 0.000 0.290 158 V C 0.273 176.387 176.094 0.033 0.000 1.037 158 V CA -0.990 61.296 62.300 -0.025 0.000 0.908 158 V CB 2.009 33.874 31.823 0.070 0.000 0.985 158 V HN 0.345 nan 8.190 nan 0.000 0.454 159 L N 5.261 126.511 121.223 0.044 0.000 2.406 159 L HA 0.577 4.920 4.340 0.006 0.000 0.270 159 L C -0.779 176.145 176.870 0.090 0.000 0.982 159 L CA -0.029 54.850 54.840 0.066 0.000 0.843 159 L CB 1.315 43.398 42.059 0.038 0.000 1.225 159 L HN 0.758 nan 8.230 nan 0.000 0.412 160 N N 2.534 121.299 118.700 0.109 0.000 2.399 160 N HA 0.482 5.226 4.740 0.006 0.000 0.295 160 N C -1.042 174.527 175.510 0.098 0.000 1.048 160 N CA -0.293 52.778 53.050 0.034 0.000 0.886 160 N CB 1.996 40.492 38.487 0.015 0.000 1.185 160 N HN 0.492 nan 8.380 nan 0.000 0.487 161 S N 1.954 117.641 115.700 -0.021 0.000 2.677 161 S HA 0.376 4.849 4.470 0.006 0.000 0.283 161 S C -1.517 173.138 174.600 0.093 0.000 1.159 161 S CA -0.689 57.599 58.200 0.147 0.000 1.001 161 S CB 0.677 63.947 63.200 0.116 0.000 1.032 161 S HN 0.486 nan 8.310 nan 0.000 0.487 162 W N 3.109 124.471 121.300 0.103 0.000 2.516 162 W HA 0.402 5.068 4.660 0.009 0.000 0.343 162 W C 0.681 177.256 176.519 0.092 0.000 1.094 162 W CA -0.727 56.687 57.345 0.115 0.000 1.250 162 W CB 1.905 31.423 29.460 0.097 0.000 1.308 162 W HN 0.733 nan 8.180 nan 0.000 0.588 163 T N -1.359 113.386 114.554 0.317 0.000 2.912 163 T HA 0.293 4.646 4.350 0.006 0.000 0.280 163 T C -0.148 174.706 174.700 0.256 0.000 0.989 163 T CA -0.768 61.449 62.100 0.196 0.000 0.995 163 T CB 1.878 70.799 68.868 0.088 0.000 1.077 163 T HN 0.174 nan 8.240 nan 0.000 0.531 164 D N 0.282 120.774 120.400 0.154 0.000 2.387 164 D HA 0.169 4.812 4.640 0.006 0.000 0.251 164 D C 0.224 176.518 176.300 -0.010 0.000 1.141 164 D CA -0.390 53.703 54.000 0.155 0.000 0.987 164 D CB 0.731 41.578 40.800 0.079 0.000 1.116 164 D HN 0.671 nan 8.370 nan 0.000 0.491 165 Q N 0.844 120.543 119.800 -0.169 0.000 2.308 165 Q HA -0.085 4.259 4.340 0.006 0.000 0.313 165 Q C -0.637 175.216 176.000 -0.245 0.000 1.075 165 Q CA 0.332 55.845 55.803 -0.483 0.000 0.995 165 Q CB 0.335 28.847 28.738 -0.377 0.000 1.107 165 Q HN 0.239 nan 8.270 nan 0.000 0.380 166 D N 1.088 121.337 120.400 -0.251 0.000 2.455 166 D HA -0.045 4.599 4.640 0.006 0.000 0.241 166 D C 0.642 176.878 176.300 -0.107 0.000 1.138 166 D CA 0.601 54.515 54.000 -0.143 0.000 0.877 166 D CB 0.848 41.570 40.800 -0.129 0.000 1.187 166 D HN 0.580 nan 8.370 nan 0.000 0.451 167 S N 2.750 118.408 115.700 -0.069 0.000 2.603 167 S HA -0.103 4.371 4.470 0.006 0.000 0.229 167 S C 1.391 175.969 174.600 -0.036 0.000 0.972 167 S CA 0.512 58.686 58.200 -0.044 0.000 0.935 167 S CB 0.009 63.193 63.200 -0.026 0.000 0.769 167 S HN 0.587 nan 8.310 nan 0.000 0.536 168 K N 1.641 122.013 120.400 -0.048 0.000 2.309 168 K HA 0.038 4.361 4.320 0.006 0.000 0.210 168 K C 0.774 177.344 176.600 -0.049 0.000 1.114 168 K CA 1.113 57.377 56.287 -0.038 0.000 0.912 168 K CB 0.091 32.572 32.500 -0.032 0.000 1.198 168 K HN 0.409 nan 8.250 nan 0.000 0.471 169 D N -0.946 119.414 120.400 -0.066 0.000 2.398 169 D HA 0.135 4.778 4.640 0.006 0.000 0.210 169 D C -0.235 175.994 176.300 -0.118 0.000 1.094 169 D CA 0.057 54.011 54.000 -0.075 0.000 0.839 169 D CB 0.913 41.679 40.800 -0.057 0.000 0.963 169 D HN 0.102 nan 8.370 nan 0.000 0.506 170 S N -0.825 114.790 115.700 -0.142 0.000 3.586 170 S HA -0.186 4.287 4.470 0.006 0.000 0.309 170 S C 0.567 175.004 174.600 -0.272 0.000 1.195 170 S CA 1.006 59.084 58.200 -0.205 0.000 0.895 170 S CB -2.557 60.528 63.200 -0.192 0.000 0.983 170 S HN 0.835 nan 8.310 nan 0.000 0.563 171 T N -1.475 112.938 114.554 -0.234 0.000 2.884 171 T HA 0.755 5.108 4.350 0.006 0.000 0.277 171 T C -0.284 174.151 174.700 -0.442 0.000 0.976 171 T CA -0.594 61.382 62.100 -0.207 0.000 0.956 171 T CB 0.915 69.734 68.868 -0.082 0.000 1.113 171 T HN 0.154 nan 8.240 nan 0.000 0.554 172 Y N -0.766 119.343 120.300 -0.320 0.000 2.509 172 Y HA 0.661 5.214 4.550 0.006 0.000 0.341 172 Y C 0.470 175.972 175.900 -0.663 0.000 1.038 172 Y CA -0.805 57.021 58.100 -0.458 0.000 1.089 172 Y CB 2.580 40.708 38.460 -0.553 0.000 1.241 172 Y HN 0.741 nan 8.280 nan 0.000 0.468 173 S N 2.751 118.390 115.700 -0.100 0.000 2.570 173 S HA 0.685 5.158 4.470 0.006 0.000 0.286 173 S C -1.279 173.420 174.600 0.165 0.000 1.099 173 S CA -0.870 57.370 58.200 0.066 0.000 0.913 173 S CB 1.723 64.932 63.200 0.015 0.000 1.085 173 S HN 0.652 nan 8.310 nan 0.000 0.480 174 M N 2.138 121.860 119.600 0.204 0.000 2.501 174 M HA 0.594 5.078 4.480 0.006 0.000 0.293 174 M C -1.426 174.861 176.300 -0.022 0.000 1.192 174 M CA -0.375 54.852 55.300 -0.123 0.000 0.886 174 M CB 2.071 34.397 32.600 -0.457 0.000 1.710 174 M HN 0.621 nan 8.290 nan 0.000 0.457 175 S N 1.964 117.636 115.700 -0.046 0.000 2.502 175 S HA 0.660 5.133 4.470 0.006 0.000 0.304 175 S C -1.394 173.246 174.600 0.067 0.000 1.097 175 S CA -0.435 57.875 58.200 0.183 0.000 1.045 175 S CB 1.607 64.961 63.200 0.257 0.000 1.019 175 S HN 0.709 nan 8.310 nan 0.000 0.481 176 S N 3.383 119.177 115.700 0.158 0.000 2.647 176 S HA 0.646 5.120 4.470 0.006 0.000 0.300 176 S C -1.018 173.798 174.600 0.359 0.000 1.129 176 S CA -0.415 57.920 58.200 0.226 0.000 1.029 176 S CB 1.067 64.420 63.200 0.255 0.000 1.007 176 S HN 0.725 nan 8.310 nan 0.000 0.484 177 T N 5.176 119.840 114.554 0.184 0.000 2.779 177 T HA 0.476 4.830 4.350 0.006 0.000 0.280 177 T C -0.886 173.689 174.700 -0.209 0.000 0.987 177 T CA -0.437 61.673 62.100 0.016 0.000 0.966 177 T CB 1.116 69.976 68.868 -0.013 0.000 0.933 177 T HN 0.544 nan 8.240 nan 0.000 0.442 178 L N 3.914 124.797 121.223 -0.567 0.000 2.265 178 L HA 0.561 4.905 4.340 0.006 0.000 0.289 178 L C -0.285 176.341 176.870 -0.407 0.000 1.033 178 L CA 0.148 54.556 54.840 -0.721 0.000 0.814 178 L CB 0.953 42.160 42.059 -1.420 0.000 1.203 178 L HN 0.570 nan 8.230 nan 0.000 0.423 179 T N 6.550 120.954 114.554 -0.251 0.000 2.771 179 T HA 0.694 5.048 4.350 0.006 0.000 0.281 179 T C -0.282 174.348 174.700 -0.116 0.000 0.982 179 T CA -0.251 61.748 62.100 -0.168 0.000 0.978 179 T CB 0.808 69.608 68.868 -0.114 0.000 0.930 179 T HN 0.465 nan 8.240 nan 0.000 0.447 180 L N 1.816 122.985 121.223 -0.089 0.000 2.303 180 L HA 0.661 5.005 4.340 0.006 0.000 0.256 180 L C 0.835 177.704 176.870 -0.002 0.000 1.034 180 L CA -1.361 53.468 54.840 -0.018 0.000 0.832 180 L CB 1.920 44.011 42.059 0.053 0.000 1.403 180 L HN 0.616 nan 8.230 nan 0.000 0.419 181 T N -3.286 111.288 114.554 0.034 0.000 2.828 181 T HA 0.158 4.511 4.350 0.006 0.000 0.290 181 T C 0.789 175.533 174.700 0.074 0.000 1.019 181 T CA -0.524 61.597 62.100 0.035 0.000 1.031 181 T CB 1.404 70.296 68.868 0.040 0.000 1.001 181 T HN 0.712 nan 8.240 nan 0.000 0.531 182 K N 0.488 120.925 120.400 0.062 0.000 2.063 182 K HA -0.183 4.140 4.320 0.006 0.000 0.208 182 K C 1.556 178.240 176.600 0.140 0.000 1.048 182 K CA 1.811 58.161 56.287 0.105 0.000 0.928 182 K CB -0.296 32.243 32.500 0.065 0.000 0.713 182 K HN 0.639 nan 8.250 nan 0.000 0.442 183 D N 0.563 121.018 120.400 0.091 0.000 2.123 183 D HA -0.197 4.447 4.640 0.006 0.000 0.196 183 D C 1.876 178.236 176.300 0.100 0.000 0.992 183 D CA 1.332 55.377 54.000 0.075 0.000 0.833 183 D CB -0.066 40.764 40.800 0.049 0.000 0.954 183 D HN 0.364 nan 8.370 nan 0.000 0.455 184 E N 0.274 120.556 120.200 0.136 0.000 2.031 184 E HA -0.216 4.138 4.350 0.006 0.000 0.193 184 E C 2.132 178.911 176.600 0.298 0.000 0.994 184 E CA 0.895 57.414 56.400 0.197 0.000 0.800 184 E CB -0.673 29.132 29.700 0.175 0.000 0.752 184 E HN 0.310 nan 8.360 nan 0.000 0.447 185 Y N 1.621 122.016 120.300 0.159 0.000 2.151 185 Y HA -0.196 4.356 4.550 0.003 0.000 0.284 185 Y C 1.710 177.739 175.900 0.215 0.000 1.166 185 Y CA 2.408 60.621 58.100 0.189 0.000 1.163 185 Y CB -0.225 38.251 38.460 0.026 0.000 0.974 185 Y HN 0.184 nan 8.280 nan 0.000 0.511 186 E N -0.401 119.810 120.200 0.017 0.000 2.418 186 E HA -0.112 4.242 4.350 0.006 0.000 0.197 186 E C 1.625 178.166 176.600 -0.099 0.000 1.026 186 E CA 0.418 56.766 56.400 -0.087 0.000 0.862 186 E CB -0.070 29.634 29.700 0.006 0.000 0.799 186 E HN 0.497 nan 8.360 nan 0.000 0.518 187 R N 0.275 120.716 120.500 -0.098 0.000 2.388 187 R HA 0.134 4.478 4.340 0.006 0.000 0.247 187 R C 0.130 176.058 176.300 -0.619 0.000 0.931 187 R CA 0.178 56.105 56.100 -0.288 0.000 1.082 187 R CB 0.320 30.445 30.300 -0.292 0.000 1.135 187 R HN 0.118 nan 8.270 nan 0.000 0.525 188 H N -1.532 117.503 119.070 -0.059 0.000 2.928 188 H HA 0.290 4.849 4.556 0.005 0.000 0.371 188 H C -0.016 175.242 175.328 -0.116 0.000 1.186 188 H CA -0.749 55.231 56.048 -0.114 0.000 1.134 188 H CB 1.815 31.471 29.762 -0.177 0.000 1.824 188 H HN -0.027 nan 8.280 nan 0.000 0.554 189 N N -0.313 118.356 118.700 -0.053 0.000 2.503 189 N HA -0.026 4.718 4.740 0.006 0.000 0.210 189 N C 0.153 175.602 175.510 -0.102 0.000 1.077 189 N CA 0.099 53.129 53.050 -0.035 0.000 0.855 189 N CB 0.920 39.390 38.487 -0.028 0.000 1.323 189 N HN 0.164 nan 8.380 nan 0.000 0.452 190 S N 0.376 115.908 115.700 -0.280 0.000 2.457 190 S HA 0.373 4.846 4.470 0.006 0.000 0.289 190 S C -1.443 172.765 174.600 -0.653 0.000 1.163 190 S CA -0.440 57.565 58.200 -0.326 0.000 1.078 190 S CB 0.083 63.158 63.200 -0.209 0.000 0.987 190 S HN 0.105 nan 8.310 nan 0.000 0.482 191 Y N 2.587 122.635 120.300 -0.420 0.000 2.331 191 Y HA 0.425 4.979 4.550 0.006 0.000 0.334 191 Y C 0.446 176.165 175.900 -0.302 0.000 0.960 191 Y CA -0.602 57.255 58.100 -0.405 0.000 1.130 191 Y CB 2.211 40.232 38.460 -0.731 0.000 1.164 191 Y HN 0.483 nan 8.280 nan 0.000 0.458 192 T N 2.334 116.904 114.554 0.028 0.000 2.886 192 T HA 0.329 4.683 4.350 0.006 0.000 0.292 192 T C -1.361 173.296 174.700 -0.070 0.000 1.012 192 T CA -0.603 61.487 62.100 -0.016 0.000 0.982 192 T CB 1.350 70.177 68.868 -0.068 0.000 1.018 192 T HN 0.699 nan 8.240 nan 0.000 0.451 193 c N 3.372 121.810 118.600 -0.271 0.000 2.281 193 c HA 0.597 5.170 4.570 0.006 0.000 0.323 193 c C -0.122 173.732 174.090 -0.393 0.000 1.270 193 c CA -0.419 55.520 56.329 -0.651 0.000 1.559 193 c CB -0.707 41.360 42.510 -0.737 0.000 2.239 193 c HN 0.977 nan 8.230 nan 0.000 0.488 194 E N 3.565 123.541 120.200 -0.373 0.000 2.129 194 E HA 0.618 4.972 4.350 0.006 0.000 0.268 194 E C -0.608 175.858 176.600 -0.222 0.000 0.900 194 E CA -0.169 56.093 56.400 -0.229 0.000 0.755 194 E CB 1.638 31.244 29.700 -0.155 0.000 1.117 194 E HN 0.872 nan 8.360 nan 0.000 0.410 195 A N 3.244 125.954 122.820 -0.183 0.000 2.288 195 A HA 0.525 4.848 4.320 0.006 0.000 0.320 195 A C -0.395 177.127 177.584 -0.105 0.000 1.217 195 A CA -0.500 51.435 52.037 -0.169 0.000 0.840 195 A CB 1.288 20.167 19.000 -0.201 0.000 1.179 195 A HN 0.503 nan 8.150 nan 0.000 0.504 196 T N 3.098 117.606 114.554 -0.077 0.000 2.770 196 T HA 0.501 4.855 4.350 0.006 0.000 0.283 196 T C -0.686 174.032 174.700 0.029 0.000 0.988 196 T CA -0.088 61.996 62.100 -0.026 0.000 0.957 196 T CB 0.302 69.154 68.868 -0.026 0.000 0.930 196 T HN 0.714 nan 8.240 nan 0.000 0.443 197 H N 2.061 121.083 119.070 -0.081 0.000 2.895 197 H HA 0.264 4.824 4.556 0.007 0.000 0.373 197 H C 0.880 176.197 175.328 -0.019 0.000 1.174 197 H CA -0.803 55.206 56.048 -0.065 0.000 1.144 197 H CB 1.885 31.593 29.762 -0.090 0.000 1.793 197 H HN 0.649 nan 8.280 nan 0.000 0.551 198 K N 0.510 120.640 120.400 -0.450 0.000 2.281 198 K HA -0.109 4.215 4.320 0.006 0.000 0.203 198 K C 1.122 177.654 176.600 -0.113 0.000 1.046 198 K CA 1.973 58.110 56.287 -0.250 0.000 0.938 198 K CB -0.297 32.040 32.500 -0.271 0.000 0.737 198 K HN 0.492 nan 8.250 nan 0.000 0.458 199 T N -1.835 112.697 114.554 -0.036 0.000 3.139 199 T HA -0.024 4.329 4.350 0.006 0.000 0.267 199 T C 0.560 175.309 174.700 0.082 0.000 1.164 199 T CA 0.383 62.554 62.100 0.118 0.000 1.075 199 T CB -0.143 68.907 68.868 0.304 0.000 0.904 199 T HN 0.247 nan 8.240 nan 0.000 0.540 200 S N -0.524 115.204 115.700 0.047 0.000 2.558 200 S HA 0.416 4.889 4.470 0.006 0.000 0.277 200 S C 0.855 175.461 174.600 0.010 0.000 1.143 200 S CA -0.056 58.163 58.200 0.031 0.000 0.865 200 S CB 1.162 64.386 63.200 0.040 0.000 1.102 200 S HN 0.357 nan 8.310 nan 0.000 0.454 201 T N 0.229 114.785 114.554 0.004 0.000 2.978 201 T HA 0.184 4.538 4.350 0.006 0.000 0.262 201 T C 0.886 175.582 174.700 -0.006 0.000 1.063 201 T CA 0.912 63.010 62.100 -0.004 0.000 1.140 201 T CB -0.490 68.376 68.868 -0.004 0.000 0.886 201 T HN 0.940 nan 8.240 nan 0.000 0.470 202 S N 2.247 117.944 115.700 -0.004 0.000 2.462 202 S HA 0.634 5.108 4.470 0.006 0.000 0.294 202 S C -2.935 171.657 174.600 -0.013 0.000 1.144 202 S CA -1.611 56.583 58.200 -0.010 0.000 1.088 202 S CB 1.069 64.263 63.200 -0.009 0.000 1.009 202 S HN 0.081 nan 8.310 nan 0.000 0.484 203 P HA 0.214 nan 4.420 nan 0.000 0.269 203 P C -0.735 176.540 177.300 -0.042 0.000 1.217 203 P CA -0.277 62.800 63.100 -0.038 0.000 0.783 203 P CB 0.307 31.976 31.700 -0.051 0.000 0.898 204 I N 1.479 122.015 120.570 -0.057 0.000 2.304 204 I HA 0.172 4.345 4.170 0.006 0.000 0.291 204 I C -0.363 175.705 176.117 -0.082 0.000 1.018 204 I CA -0.626 60.638 61.300 -0.059 0.000 1.260 204 I CB 0.910 38.872 38.000 -0.064 0.000 1.390 204 I HN -0.048 nan 8.210 nan 0.000 0.475 205 V N 7.273 127.147 119.914 -0.068 0.000 2.398 205 V HA 0.462 4.586 4.120 0.006 0.000 0.286 205 V C 0.008 176.061 176.094 -0.068 0.000 1.026 205 V CA -0.725 61.528 62.300 -0.079 0.000 0.868 205 V CB 1.542 33.327 31.823 -0.063 0.000 0.982 205 V HN 0.535 nan 8.190 nan 0.000 0.443 206 K N 3.285 123.635 120.400 -0.084 0.000 2.443 206 K HA 0.803 5.127 4.320 0.006 0.000 0.252 206 K C -0.523 176.061 176.600 -0.026 0.000 0.933 206 K CA -0.308 55.947 56.287 -0.053 0.000 0.792 206 K CB 2.341 34.798 32.500 -0.070 0.000 1.185 206 K HN 0.947 nan 8.250 nan 0.000 0.425 207 S N 0.966 116.683 115.700 0.030 0.000 2.672 207 S HA 0.844 5.318 4.470 0.006 0.000 0.271 207 S C -1.085 173.619 174.600 0.173 0.000 1.171 207 S CA -0.935 57.291 58.200 0.043 0.000 0.817 207 S CB 1.399 64.571 63.200 -0.047 0.000 1.150 207 S HN 0.522 nan 8.310 nan 0.000 0.478 208 F N -1.413 118.596 119.950 0.098 0.000 2.741 208 F HA 0.704 5.240 4.527 0.015 0.000 0.311 208 F C -1.965 173.925 175.800 0.151 0.000 1.149 208 F CA -1.035 57.022 58.000 0.095 0.000 0.930 208 F CB 0.801 39.850 39.000 0.082 0.000 1.312 208 F HN 0.541 nan 8.300 nan 0.000 0.450 209 N N 1.810 120.700 118.700 0.316 0.000 2.392 209 N HA 0.321 5.065 4.740 0.006 0.000 0.283 209 N C -0.995 174.760 175.510 0.409 0.000 1.003 209 N CA -0.815 52.366 53.050 0.219 0.000 0.892 209 N CB 2.233 40.789 38.487 0.116 0.000 1.193 209 N HN 0.854 nan 8.380 nan 0.000 0.487 210 R N 1.777 122.520 120.500 0.406 0.000 2.585 210 R HA 0.064 4.408 4.340 0.006 0.000 0.275 210 R C -0.215 176.196 176.300 0.185 0.000 1.018 210 R CA 0.041 56.357 56.100 0.360 0.000 1.072 210 R CB 0.029 30.418 30.300 0.149 0.000 0.953 210 R HN 0.483 nan 8.270 nan 0.000 0.419 211 N N -0.733 118.060 118.700 0.155 0.000 2.909 211 N HA -0.218 4.525 4.740 0.006 0.000 0.242 211 N C -1.002 174.552 175.510 0.075 0.000 0.975 211 N CA 1.935 55.039 53.050 0.089 0.000 0.921 211 N CB -1.084 37.440 38.487 0.062 0.000 1.112 211 N HN 0.919 nan 8.380 nan 0.000 0.581 212 E N -0.325 119.935 120.200 0.099 0.000 2.191 212 E HA 0.700 5.053 4.350 0.006 0.000 0.274 212 E C -0.329 176.307 176.600 0.061 0.000 0.948 212 E CA -0.716 55.729 56.400 0.075 0.000 0.802 212 E CB 2.132 31.882 29.700 0.084 0.000 1.137 212 E HN 0.253 nan 8.360 nan 0.000 0.397 213 C N 0.000 119.324 119.300 0.040 0.000 2.653 213 C HA 0.000 4.464 4.460 0.006 0.000 0.325 213 C CA 0.000 59.034 59.018 0.027 0.000 1.963 213 C CB 0.000 27.750 27.740 0.016 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568