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 2h2p_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 0.000 176.272 176.300 -0.046 0.000 2.045 1 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 1 D CB 0.000 40.752 40.800 -0.080 0.000 0.688 2 I N 0.970 121.511 120.570 -0.048 0.000 3.003 2 I HA 0.149 4.319 4.170 -0.001 0.000 0.294 2 I C 0.331 176.418 176.117 -0.050 0.000 1.237 2 I CA -0.100 61.175 61.300 -0.042 0.000 1.417 2 I CB 0.617 38.588 38.000 -0.047 0.000 1.340 2 I HN 0.415 nan 8.210 nan 0.000 0.594 3 V N 7.047 126.943 119.914 -0.030 0.000 2.443 3 V HA 0.350 4.469 4.120 -0.001 0.000 0.293 3 V C -0.014 176.074 176.094 -0.010 0.000 1.021 3 V CA -0.584 61.703 62.300 -0.022 0.000 0.848 3 V CB 1.829 33.646 31.823 -0.010 0.000 0.998 3 V HN 0.410 nan 8.190 nan 0.000 0.424 4 L N 4.400 125.616 121.223 -0.012 0.000 2.289 4 L HA 0.648 4.987 4.340 -0.001 0.000 0.285 4 L C 0.244 177.134 176.870 0.034 0.000 1.049 4 L CA 0.101 54.942 54.840 0.002 0.000 0.804 4 L CB 1.722 43.765 42.059 -0.028 0.000 1.195 4 L HN 0.536 nan 8.230 nan 0.000 0.428 5 T N 2.517 117.099 114.554 0.047 0.000 2.881 5 T HA 0.336 4.686 4.350 -0.001 0.000 0.291 5 T C -0.627 174.124 174.700 0.084 0.000 0.990 5 T CA -0.663 61.474 62.100 0.062 0.000 0.976 5 T CB 1.437 70.336 68.868 0.051 0.000 0.970 5 T HN 0.474 nan 8.240 nan 0.000 0.438 6 Q N 1.623 121.484 119.800 0.102 0.000 2.235 6 Q HA 0.457 4.797 4.340 -0.001 0.000 0.250 6 Q C 1.115 177.185 176.000 0.116 0.000 0.909 6 Q CA -0.557 55.328 55.803 0.135 0.000 0.910 6 Q CB 1.543 30.384 28.738 0.172 0.000 1.223 6 Q HN 0.684 nan 8.270 nan 0.000 0.432 7 S N 2.210 117.988 115.700 0.131 0.000 2.341 7 S HA -0.140 4.329 4.470 -0.001 0.000 0.495 7 S C -1.721 172.921 174.600 0.069 0.000 1.100 7 S CA 0.653 58.911 58.200 0.097 0.000 2.870 7 S CB -0.642 62.619 63.200 0.102 0.000 1.820 7 S HN 0.513 nan 8.310 nan 0.000 0.390 8 P HA 0.364 nan 4.420 nan 0.000 0.281 8 P C -0.497 176.827 177.300 0.040 0.000 1.252 8 P CA 0.098 63.220 63.100 0.037 0.000 0.778 8 P CB 1.041 32.754 31.700 0.021 0.000 0.895 9 A N 4.084 126.926 122.820 0.036 0.000 2.067 9 A HA 0.051 4.370 4.320 -0.001 0.000 0.219 9 A C 0.768 178.367 177.584 0.025 0.000 1.158 9 A CA 1.285 53.342 52.037 0.034 0.000 0.661 9 A CB -0.599 18.420 19.000 0.032 0.000 0.801 9 A HN 0.558 nan 8.150 nan 0.000 0.452 10 I N -1.089 119.493 120.570 0.021 0.000 2.787 10 I HA 0.421 4.590 4.170 -0.001 0.000 0.294 10 I C -0.798 175.328 176.117 0.014 0.000 1.365 10 I CA -0.550 60.761 61.300 0.019 0.000 1.029 10 I CB 2.205 40.219 38.000 0.022 0.000 1.313 10 I HN 0.416 nan 8.210 nan 0.000 0.431 11 M N 2.466 122.072 119.600 0.009 0.000 2.520 11 M HA 0.711 5.191 4.480 -0.001 0.000 0.280 11 M C -1.861 174.442 176.300 0.005 0.000 1.232 11 M CA -0.411 54.890 55.300 0.002 0.000 0.892 11 M CB 2.544 35.135 32.600 -0.015 0.000 1.728 11 M HN 0.334 nan 8.290 nan 0.000 0.475 12 S N 1.110 116.816 115.700 0.011 0.000 2.513 12 S HA 0.998 5.468 4.470 -0.001 0.000 0.299 12 S C -1.148 173.454 174.600 0.004 0.000 1.087 12 S CA -0.586 57.627 58.200 0.023 0.000 1.012 12 S CB 1.942 65.177 63.200 0.058 0.000 1.044 12 S HN 0.965 nan 8.310 nan 0.000 0.485 13 A N 1.457 124.272 122.820 -0.007 0.000 2.574 13 A HA 0.859 5.179 4.320 -0.001 0.000 0.297 13 A C -0.857 176.711 177.584 -0.027 0.000 1.062 13 A CA -0.712 51.311 52.037 -0.023 0.000 0.686 13 A CB 1.112 20.081 19.000 -0.052 0.000 1.285 13 A HN 1.052 nan 8.150 nan 0.000 0.403 14 A N 2.362 125.169 122.820 -0.023 0.000 2.331 14 A HA 0.735 5.055 4.320 -0.001 0.000 0.283 14 A C -2.579 174.979 177.584 -0.044 0.000 1.142 14 A CA -1.536 50.484 52.037 -0.028 0.000 0.812 14 A CB -0.298 18.696 19.000 -0.011 0.000 1.074 14 A HN 0.501 nan 8.150 nan 0.000 0.497 15 P HA 0.213 nan 4.420 nan 0.000 0.264 15 P C 1.132 178.403 177.300 -0.048 0.000 1.179 15 P CA 2.172 65.237 63.100 -0.057 0.000 0.763 15 P CB 0.658 32.325 31.700 -0.055 0.000 0.806 16 G N 1.295 110.063 108.800 -0.054 0.000 2.238 16 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.217 16 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.217 16 G C 0.048 174.917 174.900 -0.052 0.000 0.996 16 G CA -0.355 44.717 45.100 -0.047 0.000 0.632 16 G HN 0.509 nan 8.290 nan 0.000 0.503 17 D N 0.989 121.354 120.400 -0.058 0.000 2.372 17 D HA 0.354 4.994 4.640 -0.001 0.000 0.243 17 D C 0.380 176.631 176.300 -0.081 0.000 1.121 17 D CA 0.173 54.136 54.000 -0.061 0.000 0.898 17 D CB 1.099 41.864 40.800 -0.059 0.000 1.202 17 D HN 0.316 nan 8.370 nan 0.000 0.428 18 K N 1.853 122.209 120.400 -0.074 0.000 2.262 18 K HA 0.303 4.622 4.320 -0.001 0.000 0.282 18 K C -1.021 175.521 176.600 -0.097 0.000 1.066 18 K CA -0.534 55.700 56.287 -0.088 0.000 0.901 18 K CB 0.569 33.028 32.500 -0.068 0.000 1.089 18 K HN 0.110 nan 8.250 nan 0.000 0.476 19 V N 3.300 123.134 119.914 -0.134 0.000 2.547 19 V HA 0.385 4.504 4.120 -0.001 0.000 0.299 19 V C -0.318 175.687 176.094 -0.149 0.000 1.040 19 V CA -0.630 61.585 62.300 -0.142 0.000 0.913 19 V CB 1.907 33.619 31.823 -0.185 0.000 0.992 19 V HN 0.808 nan 8.190 nan 0.000 0.449 20 T N 5.781 120.265 114.554 -0.116 0.000 3.066 20 T HA 0.463 4.812 4.350 -0.001 0.000 0.318 20 T C -0.192 174.466 174.700 -0.070 0.000 0.979 20 T CA -0.527 61.513 62.100 -0.099 0.000 1.025 20 T CB 0.874 69.709 68.868 -0.055 0.000 1.002 20 T HN 0.630 nan 8.240 nan 0.000 0.453 21 M N 1.229 120.774 119.600 -0.092 0.000 2.310 21 M HA 0.778 5.257 4.480 -0.001 0.000 0.241 21 M C -0.265 176.106 176.300 0.118 0.000 1.162 21 M CA -0.529 54.772 55.300 0.002 0.000 0.958 21 M CB 0.543 33.143 32.600 -0.000 0.000 1.348 21 M HN 0.294 nan 8.290 nan 0.000 0.541 22 T N -0.491 114.208 114.554 0.241 0.000 2.868 22 T HA 0.479 4.829 4.350 -0.001 0.000 0.306 22 T C -1.927 172.999 174.700 0.378 0.000 1.224 22 T CA -0.563 61.731 62.100 0.322 0.000 1.012 22 T CB 1.991 70.972 68.868 0.188 0.000 1.221 22 T HN 0.851 nan 8.240 nan 0.000 0.499 23 c N 2.286 121.094 118.600 0.346 0.000 2.607 23 c HA 0.798 5.367 4.570 -0.001 0.000 0.350 23 c C -0.853 173.342 174.090 0.175 0.000 1.101 23 c CA -0.191 56.247 56.329 0.183 0.000 1.282 23 c CB -0.106 42.376 42.510 -0.046 0.000 1.825 23 c HN 0.873 nan 8.230 nan 0.000 0.460 24 S N 3.020 118.792 115.700 0.120 0.000 2.542 24 S HA 0.955 5.424 4.470 -0.001 0.000 0.293 24 S C -0.378 174.263 174.600 0.070 0.000 1.089 24 S CA -0.355 57.914 58.200 0.115 0.000 0.961 24 S CB 1.848 65.106 63.200 0.097 0.000 1.062 24 S HN 1.251 nan 8.310 nan 0.000 0.483 25 A N 1.020 123.881 122.820 0.069 0.000 2.386 25 A HA 0.757 5.077 4.320 -0.001 0.000 0.308 25 A C 1.102 178.706 177.584 0.033 0.000 1.128 25 A CA -0.209 51.849 52.037 0.034 0.000 0.789 25 A CB 0.829 19.839 19.000 0.017 0.000 1.325 25 A HN 0.901 nan 8.150 nan 0.000 0.437 26 S N 0.174 115.884 115.700 0.017 0.000 2.368 26 S HA -0.013 4.456 4.470 -0.001 0.000 0.224 26 S C 1.066 175.677 174.600 0.017 0.000 1.029 26 S CA 1.468 59.677 58.200 0.015 0.000 0.988 26 S CB -0.669 62.535 63.200 0.006 0.000 0.838 26 S HN 1.760 nan 8.310 nan 0.000 0.462 27 S N 0.307 116.017 115.700 0.016 0.000 2.806 27 S HA 0.674 5.144 4.470 -0.001 0.000 0.315 27 S C -0.295 174.322 174.600 0.028 0.000 1.127 27 S CA -0.571 57.640 58.200 0.018 0.000 0.918 27 S CB 1.255 64.462 63.200 0.011 0.000 1.240 27 S HN 0.305 nan 8.310 nan 0.000 0.552 28 S N 0.086 115.803 115.700 0.029 0.000 2.548 28 S HA 0.580 5.050 4.470 -0.001 0.000 0.277 28 S C -0.179 174.441 174.600 0.033 0.000 1.315 28 S CA -0.285 57.943 58.200 0.046 0.000 1.050 28 S CB -0.418 62.802 63.200 0.035 0.000 0.918 28 S HN 1.374 nan 8.310 nan 0.000 0.497 29 V N 2.093 122.039 119.914 0.052 0.000 3.074 29 V HA 1.010 5.130 4.120 -0.001 0.000 0.314 29 V C -0.509 175.587 176.094 0.003 0.000 1.117 29 V CA -0.768 61.521 62.300 -0.018 0.000 1.014 29 V CB 1.647 33.408 31.823 -0.104 0.000 1.057 29 V HN 0.995 nan 8.190 nan 0.000 0.438 30 S N 0.201 115.855 115.700 -0.076 0.000 2.546 30 S HA 0.736 5.205 4.470 -0.001 0.000 0.274 30 S C -1.137 173.419 174.600 -0.074 0.000 1.121 30 S CA -0.607 57.538 58.200 -0.091 0.000 0.887 30 S CB 1.183 64.237 63.200 -0.243 0.000 1.094 30 S HN 1.702 nan 8.310 nan 0.000 0.474 31 Y N 0.723 121.028 120.300 0.007 0.000 2.970 31 Y HA -0.155 4.395 4.550 -0.000 0.000 0.164 31 Y C 0.287 176.035 175.900 -0.254 0.000 1.661 31 Y CA -0.066 58.027 58.100 -0.013 0.000 0.895 31 Y CB -2.265 36.240 38.460 0.075 0.000 1.437 31 Y HN 0.811 nan 8.280 nan 0.000 0.371 32 I N -0.454 119.949 120.570 -0.277 0.000 2.918 32 I HA 0.700 4.870 4.170 -0.001 0.000 0.316 32 I C 0.637 176.508 176.117 -0.409 0.000 1.001 32 I CA -1.044 59.907 61.300 -0.581 0.000 1.142 32 I CB 1.623 39.204 38.000 -0.698 0.000 1.356 32 I HN 0.146 nan 8.210 nan 0.000 0.524 33 H N 0.525 119.530 119.070 -0.109 0.000 2.737 33 H HA 0.528 5.084 4.556 -0.000 0.000 0.358 33 H C -1.709 173.520 175.328 -0.165 0.000 1.187 33 H CA -0.987 55.054 56.048 -0.011 0.000 1.221 33 H CB 1.360 31.175 29.762 0.089 0.000 1.799 33 H HN 0.641 nan 8.280 nan 0.000 0.568 34 W N 0.239 121.651 121.300 0.185 0.000 2.998 34 W HA 0.458 5.117 4.660 -0.001 0.000 0.335 34 W C -1.200 175.324 176.519 0.009 0.000 1.110 34 W CA -0.558 56.928 57.345 0.236 0.000 1.230 34 W CB 1.055 30.693 29.460 0.296 0.000 1.405 34 W HN 0.339 nan 8.180 nan 0.000 0.493 35 Y N 0.857 121.445 120.300 0.480 0.000 2.549 35 Y HA 0.470 5.019 4.550 -0.001 0.000 0.339 35 Y C -0.119 175.753 175.900 -0.046 0.000 1.053 35 Y CA -1.479 56.777 58.100 0.261 0.000 1.105 35 Y CB 2.143 40.735 38.460 0.219 0.000 1.258 35 Y HN 0.346 nan 8.280 nan 0.000 0.478 36 Q N 2.289 122.021 119.800 -0.112 0.000 2.339 36 Q HA 0.326 4.665 4.340 -0.001 0.000 0.268 36 Q C -1.624 174.172 176.000 -0.340 0.000 1.027 36 Q CA -0.737 54.669 55.803 -0.661 0.000 0.759 36 Q CB 1.452 29.457 28.738 -1.221 0.000 1.244 36 Q HN 0.787 nan 8.270 nan 0.000 0.464 37 Q N 3.832 123.473 119.800 -0.265 0.000 2.347 37 Q HA 0.344 4.684 4.340 -0.001 0.000 0.262 37 Q C -1.258 174.656 176.000 -0.142 0.000 0.980 37 Q CA -0.433 55.308 55.803 -0.104 0.000 0.867 37 Q CB 1.278 30.059 28.738 0.071 0.000 1.242 37 Q HN 0.474 nan 8.270 nan 0.000 0.453 38 K N 1.767 122.093 120.400 -0.123 0.000 2.156 38 K HA 0.312 4.632 4.320 -0.001 0.000 0.271 38 K C -0.354 176.215 176.600 -0.052 0.000 0.995 38 K CA -0.500 55.729 56.287 -0.096 0.000 0.890 38 K CB 1.502 33.942 32.500 -0.101 0.000 1.073 38 K HN 0.611 nan 8.250 nan 0.000 0.454 39 S N 1.105 116.783 115.700 -0.036 0.000 3.129 39 S HA -0.107 4.362 4.470 -0.001 0.000 0.371 39 S C 1.093 175.682 174.600 -0.019 0.000 1.196 39 S CA 1.262 59.452 58.200 -0.018 0.000 0.989 39 S CB -0.231 62.960 63.200 -0.015 0.000 0.695 39 S HN 0.958 nan 8.310 nan 0.000 0.499 40 G N 2.563 111.356 108.800 -0.010 0.000 2.283 40 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.280 40 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.280 40 G C 0.081 174.970 174.900 -0.019 0.000 1.029 40 G CA 0.577 45.669 45.100 -0.013 0.000 0.840 40 G HN 0.984 nan 8.290 nan 0.000 0.505 41 T N -0.912 113.629 114.554 -0.022 0.000 2.933 41 T HA 0.613 4.963 4.350 -0.001 0.000 0.305 41 T C 0.508 175.193 174.700 -0.026 0.000 1.092 41 T CA 0.431 62.516 62.100 -0.024 0.000 1.008 41 T CB 1.307 70.158 68.868 -0.028 0.000 1.102 41 T HN 0.419 nan 8.240 nan 0.000 0.469 42 S N 4.975 120.661 115.700 -0.024 0.000 2.573 42 S HA 0.334 4.803 4.470 -0.001 0.000 0.277 42 S C -2.171 172.419 174.600 -0.018 0.000 1.346 42 S CA -0.721 57.460 58.200 -0.032 0.000 1.034 42 S CB 0.331 63.517 63.200 -0.024 0.000 0.879 42 S HN 0.666 nan 8.310 nan 0.000 0.528 43 P HA 0.252 nan 4.420 nan 0.000 0.272 43 P C -1.103 176.269 177.300 0.119 0.000 1.230 43 P CA -0.327 62.794 63.100 0.035 0.000 0.788 43 P CB 0.492 32.180 31.700 -0.019 0.000 0.949 44 K N 1.080 121.593 120.400 0.188 0.000 2.507 44 K HA 0.306 4.625 4.320 -0.001 0.000 0.251 44 K C -0.069 176.713 176.600 0.302 0.000 0.943 44 K CA -0.837 55.588 56.287 0.229 0.000 0.794 44 K CB 2.283 34.890 32.500 0.178 0.000 1.188 44 K HN 0.327 nan 8.250 nan 0.000 0.428 45 R N 2.775 123.419 120.500 0.240 0.000 2.513 45 R HA -0.114 4.226 4.340 -0.001 0.000 0.333 45 R C 0.191 176.562 176.300 0.119 0.000 0.925 45 R CA 0.561 56.657 56.100 -0.007 0.000 1.072 45 R CB 0.229 30.509 30.300 -0.033 0.000 0.914 45 R HN 0.753 nan 8.270 nan 0.000 0.408 46 W N 4.849 126.046 121.300 -0.171 0.000 2.783 46 W HA 0.165 4.825 4.660 -0.001 0.000 0.287 46 W C 0.030 176.505 176.519 -0.073 0.000 1.085 46 W CA 0.307 57.565 57.345 -0.146 0.000 1.646 46 W CB 0.466 29.812 29.460 -0.191 0.000 1.135 46 W HN 0.384 nan 8.180 nan 0.000 0.548 47 I N 0.687 121.373 120.570 0.193 0.000 2.545 47 I HA 0.225 4.395 4.170 -0.001 0.000 0.292 47 I C -0.931 175.342 176.117 0.259 0.000 1.040 47 I CA -1.141 60.242 61.300 0.138 0.000 1.068 47 I CB 2.027 40.158 38.000 0.218 0.000 1.251 47 I HN -0.101 nan 8.210 nan 0.000 0.424 48 Y N 1.443 121.810 120.300 0.112 0.000 2.633 48 Y HA 0.562 5.112 4.550 -0.001 0.000 0.339 48 Y C -0.268 175.784 175.900 0.254 0.000 1.045 48 Y CA -1.531 56.645 58.100 0.127 0.000 1.098 48 Y CB 0.694 38.993 38.460 -0.268 0.000 1.296 48 Y HN 0.539 nan 8.280 nan 0.000 0.494 49 D N 1.148 121.929 120.400 0.635 0.000 2.686 49 D HA -0.197 4.442 4.640 -0.001 0.000 0.235 49 D C 0.690 177.047 176.300 0.095 0.000 1.160 49 D CA 1.797 55.949 54.000 0.253 0.000 0.645 49 D CB -1.372 39.454 40.800 0.044 0.000 1.039 49 D HN 0.951 nan 8.370 nan 0.000 0.423 50 T N -2.960 111.748 114.554 0.257 0.000 11.905 50 T HA -0.325 4.024 4.350 -0.001 0.000 0.415 50 T C 0.749 175.619 174.700 0.283 0.000 1.473 50 T CA 2.424 64.726 62.100 0.338 0.000 2.431 50 T CB -1.137 68.006 68.868 0.459 0.000 2.843 50 T HN 0.897 nan 8.240 nan 0.000 0.889 51 S N -0.057 115.696 115.700 0.088 0.000 2.801 51 S HA 0.521 4.991 4.470 -0.001 0.000 0.236 51 S C -0.848 173.676 174.600 -0.126 0.000 0.852 51 S CA -0.853 57.362 58.200 0.026 0.000 1.089 51 S CB 0.675 63.911 63.200 0.060 0.000 1.376 51 S HN 0.500 nan 8.310 nan 0.000 0.470 52 K N 1.716 121.930 120.400 -0.312 0.000 2.426 52 K HA 0.533 4.852 4.320 -0.001 0.000 0.254 52 K C -0.900 175.375 176.600 -0.543 0.000 0.936 52 K CA -0.584 55.402 56.287 -0.502 0.000 0.801 52 K CB 2.016 33.988 32.500 -0.881 0.000 1.139 52 K HN 0.335 nan 8.250 nan 0.000 0.424 53 L N 2.689 123.724 121.223 -0.314 0.000 2.380 53 L HA 0.193 4.533 4.340 -0.001 0.000 0.273 53 L C 0.839 177.597 176.870 -0.187 0.000 1.138 53 L CA -0.337 54.337 54.840 -0.277 0.000 0.832 53 L CB 0.613 42.531 42.059 -0.235 0.000 1.124 53 L HN 0.669 nan 8.230 nan 0.000 0.454 54 T N 0.852 115.306 114.554 -0.166 0.000 2.652 54 T HA -0.045 4.304 4.350 -0.001 0.000 0.345 54 T C 0.469 175.096 174.700 -0.122 0.000 1.051 54 T CA -0.401 61.687 62.100 -0.019 0.000 1.021 54 T CB 0.510 69.323 68.868 -0.091 0.000 1.141 54 T HN 0.584 nan 8.240 nan 0.000 0.518 55 S N -0.143 115.502 115.700 -0.091 0.000 2.452 55 S HA 0.477 4.947 4.470 -0.001 0.000 0.284 55 S C 0.820 175.343 174.600 -0.129 0.000 1.171 55 S CA 0.259 58.404 58.200 -0.093 0.000 1.064 55 S CB -0.284 62.886 63.200 -0.051 0.000 0.967 55 S HN 1.228 nan 8.310 nan 0.000 0.484 56 G N 2.999 111.717 108.800 -0.137 0.000 2.255 56 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.239 56 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.239 56 G C -0.412 174.341 174.900 -0.244 0.000 1.083 56 G CA -0.054 44.971 45.100 -0.125 0.000 0.826 56 G HN 0.922 nan 8.290 nan 0.000 0.493 57 V N 2.120 121.817 119.914 -0.363 0.000 2.409 57 V HA 0.473 4.593 4.120 -0.001 0.000 0.290 57 V C -1.494 174.434 176.094 -0.277 0.000 1.017 57 V CA -1.535 60.366 62.300 -0.665 0.000 0.841 57 V CB 2.107 33.218 31.823 -1.187 0.000 1.003 57 V HN 0.333 nan 8.190 nan 0.000 0.426 58 P HA -0.060 nan 4.420 nan 0.000 0.263 58 P C 1.145 178.527 177.300 0.136 0.000 1.168 58 P CA 0.388 63.559 63.100 0.120 0.000 0.759 58 P CB 0.844 32.703 31.700 0.265 0.000 0.782 59 V N 1.678 121.629 119.914 0.062 0.000 3.026 59 V HA -0.214 3.906 4.120 -0.001 0.000 0.265 59 V C 2.155 178.285 176.094 0.059 0.000 1.121 59 V CA 1.044 63.369 62.300 0.041 0.000 1.142 59 V CB -1.301 30.528 31.823 0.009 0.000 0.730 59 V HN 0.411 nan 8.190 nan 0.000 0.503 60 R N -0.345 120.200 120.500 0.076 0.000 2.159 60 R HA -0.011 4.329 4.340 -0.001 0.000 0.237 60 R C 0.296 176.540 176.300 -0.093 0.000 1.131 60 R CA 1.080 57.162 56.100 -0.030 0.000 0.982 60 R CB -0.403 29.853 30.300 -0.073 0.000 0.868 60 R HN 0.546 nan 8.270 nan 0.000 0.453 61 F N 0.994 120.950 119.950 0.010 0.000 2.434 61 F HA 0.088 4.615 4.527 -0.001 0.000 0.358 61 F C 1.108 176.880 175.800 -0.046 0.000 1.136 61 F CA -0.040 57.966 58.000 0.010 0.000 1.157 61 F CB 1.002 40.045 39.000 0.071 0.000 1.167 61 F HN -0.104 nan 8.300 nan 0.000 0.539 62 S N 2.713 118.449 115.700 0.060 0.000 2.414 62 S HA 0.880 5.349 4.470 -0.001 0.000 0.267 62 S C 0.046 174.658 174.600 0.020 0.000 1.165 62 S CA 0.172 58.384 58.200 0.019 0.000 1.028 62 S CB 0.960 64.148 63.200 -0.021 0.000 1.154 62 S HN 1.077 nan 8.310 nan 0.000 0.472 63 G N 0.051 108.854 108.800 0.005 0.000 2.621 63 G HA2 0.402 4.362 3.960 -0.001 0.000 0.355 63 G HA3 0.402 4.362 3.960 -0.001 0.000 0.355 63 G C -0.446 174.526 174.900 0.120 0.000 1.509 63 G CA 0.144 45.251 45.100 0.011 0.000 1.000 63 G HN 1.429 nan 8.290 nan 0.000 0.646 64 S N 1.106 116.921 115.700 0.193 0.000 4.140 64 S HA 1.066 5.536 4.470 -0.001 0.000 0.286 64 S C 0.859 175.658 174.600 0.332 0.000 1.074 64 S CA 0.619 58.962 58.200 0.238 0.000 1.289 64 S CB 1.209 64.480 63.200 0.119 0.000 1.584 64 S HN 2.923 nan 8.310 nan 0.000 0.675 65 G N 0.182 109.043 108.800 0.101 0.000 2.297 65 G HA2 0.459 4.419 3.960 -0.001 0.000 0.209 65 G HA3 0.459 4.419 3.960 -0.001 0.000 0.209 65 G C -0.507 174.090 174.900 -0.506 0.000 1.267 65 G CA 0.189 45.130 45.100 -0.264 0.000 1.127 65 G HN 2.674 nan 8.290 nan 0.000 0.498 66 S N -2.063 112.832 115.700 -1.341 0.000 3.010 66 S HA 0.618 5.088 4.470 -0.001 0.000 0.262 66 S C 0.946 175.252 174.600 -0.490 0.000 0.608 66 S CA 0.574 58.380 58.200 -0.656 0.000 0.678 66 S CB 0.376 63.458 63.200 -0.196 0.000 0.863 66 S HN 3.456 nan 8.310 nan 0.000 0.624 67 G N 2.820 111.554 108.800 -0.110 0.000 2.964 67 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.229 67 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.229 67 G C 0.638 175.651 174.900 0.188 0.000 1.395 67 G CA 0.768 45.879 45.100 0.018 0.000 1.060 67 G HN 2.253 nan 8.290 nan 0.000 0.568 68 T N -1.331 113.286 114.554 0.106 0.000 2.959 68 T HA 0.513 4.863 4.350 -0.001 0.000 0.254 68 T C 1.001 175.820 174.700 0.198 0.000 1.003 68 T CA 1.355 63.553 62.100 0.164 0.000 0.950 68 T CB 0.323 69.240 68.868 0.082 0.000 1.090 68 T HN 1.828 nan 8.240 nan 0.000 0.503 69 S N 0.997 116.750 115.700 0.088 0.000 2.474 69 S HA 0.719 5.188 4.470 -0.001 0.000 0.321 69 S C -1.446 173.157 174.600 0.006 0.000 1.080 69 S CA -0.778 57.482 58.200 0.100 0.000 1.106 69 S CB 0.570 63.794 63.200 0.040 0.000 0.984 69 S HN 0.278 nan 8.310 nan 0.000 0.464 70 Y N 1.420 121.803 120.300 0.139 0.000 2.485 70 Y HA 0.700 5.249 4.550 -0.001 0.000 0.345 70 Y C 0.553 176.666 175.900 0.354 0.000 0.998 70 Y CA -0.602 57.635 58.100 0.229 0.000 1.059 70 Y CB 2.487 41.083 38.460 0.226 0.000 1.234 70 Y HN 0.916 nan 8.280 nan 0.000 0.461 71 S N 2.535 118.529 115.700 0.491 0.000 2.568 71 S HA 0.789 5.258 4.470 -0.001 0.000 0.293 71 S C -1.619 173.065 174.600 0.140 0.000 1.089 71 S CA -0.874 57.524 58.200 0.330 0.000 0.945 71 S CB 1.800 65.084 63.200 0.141 0.000 1.077 71 S HN 0.737 nan 8.310 nan 0.000 0.485 72 L N 1.892 122.976 121.223 -0.232 0.000 2.349 72 L HA 0.675 5.015 4.340 -0.001 0.000 0.278 72 L C -1.025 175.673 176.870 -0.286 0.000 0.996 72 L CA -0.002 54.496 54.840 -0.570 0.000 0.825 72 L CB 1.864 43.154 42.059 -1.282 0.000 1.243 72 L HN 0.898 nan 8.230 nan 0.000 0.412 73 T N 5.454 119.899 114.554 -0.182 0.000 2.912 73 T HA 0.600 4.950 4.350 -0.001 0.000 0.288 73 T C -0.303 174.275 174.700 -0.203 0.000 1.030 73 T CA -0.307 61.697 62.100 -0.161 0.000 1.020 73 T CB 1.606 70.413 68.868 -0.101 0.000 1.056 73 T HN 0.430 nan 8.240 nan 0.000 0.480 74 I N 3.108 123.516 120.570 -0.270 0.000 2.668 74 I HA 0.267 4.436 4.170 -0.001 0.000 0.276 74 I C -0.074 175.887 176.117 -0.260 0.000 1.139 74 I CA -0.777 60.280 61.300 -0.404 0.000 1.133 74 I CB 0.773 38.445 38.000 -0.547 0.000 1.327 74 I HN 0.483 nan 8.210 nan 0.000 0.520 75 N N 3.761 122.350 118.700 -0.185 0.000 2.423 75 N HA 0.013 4.753 4.740 -0.001 0.000 0.275 75 N C -0.111 175.326 175.510 -0.122 0.000 1.283 75 N CA 1.095 54.071 53.050 -0.124 0.000 0.932 75 N CB 0.168 38.604 38.487 -0.085 0.000 1.185 75 N HN 0.522 nan 8.380 nan 0.000 0.483 76 T N 2.418 116.904 114.554 -0.112 0.000 3.460 76 T HA -0.234 4.116 4.350 -0.001 0.000 0.416 76 T C 0.152 174.779 174.700 -0.122 0.000 0.766 76 T CA 0.271 62.313 62.100 -0.095 0.000 2.180 76 T CB -1.132 67.695 68.868 -0.068 0.000 1.712 76 T HN 0.602 nan 8.240 nan 0.000 0.723 77 M N 2.208 121.718 119.600 -0.149 0.000 2.240 77 M HA 0.232 4.712 4.480 -0.001 0.000 0.317 77 M C 0.307 176.540 176.300 -0.112 0.000 1.087 77 M CA 0.624 55.817 55.300 -0.178 0.000 1.176 77 M CB 0.529 33.016 32.600 -0.190 0.000 1.439 77 M HN 0.353 nan 8.290 nan 0.000 0.452 78 E N 1.971 122.116 120.200 -0.092 0.000 2.316 78 E HA 0.478 4.827 4.350 -0.001 0.000 0.258 78 E C 0.323 176.897 176.600 -0.043 0.000 0.952 78 E CA -0.225 56.145 56.400 -0.049 0.000 0.818 78 E CB 1.345 31.036 29.700 -0.014 0.000 1.260 78 E HN 0.767 nan 8.360 nan 0.000 0.416 79 A N 0.429 123.225 122.820 -0.039 0.000 2.067 79 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 79 A C 1.368 178.933 177.584 -0.032 0.000 1.158 79 A CA 1.609 53.615 52.037 -0.052 0.000 0.661 79 A CB -0.530 18.430 19.000 -0.065 0.000 0.801 79 A HN 0.591 nan 8.150 nan 0.000 0.452 80 E N -0.201 120.001 120.200 0.004 0.000 2.476 80 E HA 0.007 4.356 4.350 -0.001 0.000 0.191 80 E C -0.465 176.175 176.600 0.067 0.000 1.064 80 E CA 0.334 56.750 56.400 0.028 0.000 0.866 80 E CB -0.019 29.712 29.700 0.051 0.000 0.952 80 E HN 0.382 nan 8.360 nan 0.000 0.492 81 D N 1.627 122.073 120.400 0.078 0.000 2.460 81 D HA 0.127 4.767 4.640 -0.001 0.000 0.229 81 D C -0.205 176.169 176.300 0.122 0.000 1.170 81 D CA -0.028 54.069 54.000 0.161 0.000 0.827 81 D CB 0.589 41.474 40.800 0.141 0.000 0.973 81 D HN 0.251 nan 8.370 nan 0.000 0.496 82 A N 0.850 123.699 122.820 0.048 0.000 2.437 82 A HA 0.618 4.938 4.320 -0.001 0.000 0.303 82 A C 0.365 177.973 177.584 0.040 0.000 1.324 82 A CA -0.109 51.946 52.037 0.029 0.000 0.983 82 A CB 0.113 19.094 19.000 -0.033 0.000 1.142 82 A HN 0.234 nan 8.150 nan 0.000 0.541 83 A N 1.965 124.864 122.820 0.132 0.000 2.791 83 A HA 0.877 5.197 4.320 -0.001 0.000 0.309 83 A C -0.315 177.340 177.584 0.119 0.000 1.200 83 A CA -0.418 51.646 52.037 0.046 0.000 0.635 83 A CB 0.469 19.378 19.000 -0.152 0.000 1.393 83 A HN 0.690 nan 8.150 nan 0.000 0.557 84 T N 0.891 115.419 114.554 -0.043 0.000 2.792 84 T HA 0.585 4.934 4.350 -0.001 0.000 0.280 84 T C -1.727 172.816 174.700 -0.260 0.000 0.990 84 T CA 0.187 62.232 62.100 -0.090 0.000 0.960 84 T CB 0.452 69.198 68.868 -0.203 0.000 0.939 84 T HN 0.331 nan 8.240 nan 0.000 0.439 85 Y N 2.646 122.791 120.300 -0.259 0.000 2.491 85 Y HA 0.423 4.973 4.550 -0.001 0.000 0.334 85 Y C -0.128 175.767 175.900 -0.008 0.000 0.969 85 Y CA -1.537 56.518 58.100 -0.074 0.000 1.241 85 Y CB 0.025 38.533 38.460 0.080 0.000 1.105 85 Y HN 0.595 nan 8.280 nan 0.000 0.503 86 Y N 1.607 122.096 120.300 0.315 0.000 2.316 86 Y HA 0.502 5.052 4.550 -0.001 0.000 0.324 86 Y C 0.697 176.836 175.900 0.399 0.000 1.267 86 Y CA -0.950 57.325 58.100 0.291 0.000 1.311 86 Y CB 0.918 39.440 38.460 0.102 0.000 1.267 86 Y HN 0.578 nan 8.280 nan 0.000 0.516 87 c N 1.229 120.030 118.600 0.335 0.000 2.561 87 c HA 0.785 5.355 4.570 -0.001 0.000 0.319 87 c C -0.788 173.371 174.090 0.115 0.000 1.198 87 c CA -0.804 55.473 56.329 -0.087 0.000 1.665 87 c CB 1.268 43.296 42.510 -0.803 0.000 2.258 87 c HN 0.888 nan 8.230 nan 0.000 0.493 88 Q N 1.544 121.383 119.800 0.065 0.000 2.495 88 Q HA 0.500 4.840 4.340 -0.001 0.000 0.287 88 Q C -0.467 175.406 176.000 -0.213 0.000 1.078 88 Q CA -0.302 55.484 55.803 -0.027 0.000 0.793 88 Q CB 2.389 31.191 28.738 0.107 0.000 1.459 88 Q HN 0.970 nan 8.270 nan 0.000 0.422 89 Q N 0.507 120.155 119.800 -0.252 0.000 2.404 89 Q HA 0.151 4.491 4.340 -0.001 0.000 0.262 89 Q C 0.471 176.462 176.000 -0.015 0.000 0.846 89 Q CA 0.213 55.884 55.803 -0.220 0.000 0.978 89 Q CB -0.175 28.442 28.738 -0.202 0.000 1.156 89 Q HN 0.790 nan 8.270 nan 0.000 0.548 90 W N 2.137 123.325 121.300 -0.185 0.000 4.049 90 W HA -0.332 4.328 4.660 -0.001 0.000 0.294 90 W C 0.030 176.528 176.519 -0.035 0.000 1.057 90 W CA 0.894 58.183 57.345 -0.093 0.000 0.711 90 W CB -0.676 28.779 29.460 -0.008 0.000 2.080 90 W HN 0.447 nan 8.180 nan 0.000 1.613 91 S N -0.401 115.458 115.700 0.265 0.000 2.738 91 S HA 0.545 5.014 4.470 -0.001 0.000 0.227 91 S C 0.064 174.740 174.600 0.126 0.000 1.311 91 S CA 0.229 58.515 58.200 0.143 0.000 1.249 91 S CB 1.089 64.320 63.200 0.053 0.000 1.030 91 S HN 0.159 nan 8.310 nan 0.000 0.512 92 S N 0.759 116.591 115.700 0.219 0.000 4.066 92 S HA 0.064 4.534 4.470 -0.001 0.000 0.088 92 S C -0.375 174.366 174.600 0.234 0.000 0.858 92 S CA -0.789 57.508 58.200 0.162 0.000 0.838 92 S CB -0.902 62.339 63.200 0.068 0.000 0.964 92 S HN 0.896 nan 8.310 nan 0.000 0.735 93 H N 3.506 122.771 119.070 0.324 0.000 3.157 93 H HA -0.032 4.523 4.556 -0.001 0.000 0.279 93 H C -1.869 173.517 175.328 0.097 0.000 0.880 93 H CA 1.078 57.342 56.048 0.359 0.000 1.394 93 H CB 0.615 30.627 29.762 0.416 0.000 1.247 93 H HN 0.191 nan 8.280 nan 0.000 0.553 94 P HA 0.066 nan 4.420 nan 0.000 0.276 94 P C -0.878 176.114 177.300 -0.513 0.000 1.244 94 P CA -0.793 61.911 63.100 -0.659 0.000 0.801 94 P CB 1.096 32.448 31.700 -0.579 0.000 1.006 95 Q N 1.049 120.283 119.800 -0.944 0.000 2.368 95 Q HA 0.353 4.692 4.340 -0.001 0.000 0.237 95 Q C -0.612 174.990 176.000 -0.664 0.000 0.987 95 Q CA 0.029 55.357 55.803 -0.792 0.000 0.896 95 Q CB -0.105 27.845 28.738 -1.314 0.000 1.241 95 Q HN 0.552 nan 8.270 nan 0.000 0.485 96 T N -1.027 113.206 114.554 -0.536 0.000 2.952 96 T HA 0.640 4.990 4.350 -0.001 0.000 0.305 96 T C -0.675 173.798 174.700 -0.377 0.000 1.064 96 T CA -0.682 61.168 62.100 -0.417 0.000 1.008 96 T CB 0.557 69.291 68.868 -0.223 0.000 1.078 96 T HN 0.352 nan 8.240 nan 0.000 0.459 97 F N 1.282 121.133 119.950 -0.166 0.000 2.377 97 F HA 0.677 5.203 4.527 -0.001 0.000 0.328 97 F C 1.484 177.261 175.800 -0.038 0.000 1.094 97 F CA -0.139 57.788 58.000 -0.121 0.000 1.093 97 F CB 0.879 39.755 39.000 -0.207 0.000 1.214 97 F HN 0.992 nan 8.300 nan 0.000 0.518 98 G N 0.180 109.143 108.800 0.271 0.000 2.611 98 G HA2 0.376 4.335 3.960 -0.001 0.000 0.273 98 G HA3 0.376 4.335 3.960 -0.001 0.000 0.273 98 G C 0.957 176.025 174.900 0.279 0.000 1.305 98 G CA -0.192 45.034 45.100 0.210 0.000 1.010 98 G HN 0.880 nan 8.290 nan 0.000 0.509 99 G N -1.764 107.161 108.800 0.208 0.000 2.539 99 G HA2 0.491 4.450 3.960 -0.001 0.000 0.215 99 G HA3 0.491 4.450 3.960 -0.001 0.000 0.215 99 G C 0.852 175.874 174.900 0.203 0.000 1.141 99 G CA 0.960 46.177 45.100 0.194 0.000 0.806 99 G HN 1.953 nan 8.290 nan 0.000 0.533 100 G N -2.180 106.682 108.800 0.103 0.000 2.406 100 G HA2 0.333 4.293 3.960 -0.001 0.000 0.680 100 G HA3 0.333 4.293 3.960 -0.001 0.000 0.680 100 G C -0.843 174.042 174.900 -0.025 0.000 1.338 100 G CA -0.285 44.719 45.100 -0.160 0.000 0.941 100 G HN 0.627 nan 8.290 nan 0.000 0.633 101 T N 1.618 116.154 114.554 -0.031 0.000 3.187 101 T HA 0.372 4.721 4.350 -0.001 0.000 0.328 101 T C -0.153 174.566 174.700 0.031 0.000 0.951 101 T CA -0.725 61.396 62.100 0.035 0.000 1.049 101 T CB 0.947 69.864 68.868 0.082 0.000 1.015 101 T HN 0.616 nan 8.240 nan 0.000 0.461 102 K N 2.514 122.922 120.400 0.014 0.000 2.312 102 K HA 0.373 4.693 4.320 -0.001 0.000 0.287 102 K C -0.367 176.247 176.600 0.022 0.000 1.062 102 K CA -0.766 55.537 56.287 0.028 0.000 0.934 102 K CB 0.904 33.418 32.500 0.023 0.000 1.027 102 K HN 0.262 nan 8.250 nan 0.000 0.478 103 L N 3.506 124.745 121.223 0.027 0.000 2.312 103 L HA 0.211 4.550 4.340 -0.001 0.000 0.281 103 L C -0.490 176.383 176.870 0.005 0.000 1.070 103 L CA 0.357 55.184 54.840 -0.021 0.000 0.805 103 L CB 0.815 42.822 42.059 -0.087 0.000 1.174 103 L HN 0.567 nan 8.230 nan 0.000 0.434 104 E N 5.394 125.597 120.200 0.004 0.000 2.272 104 E HA 0.419 4.769 4.350 -0.001 0.000 0.269 104 E C -1.136 175.469 176.600 0.008 0.000 0.877 104 E CA -0.901 55.516 56.400 0.028 0.000 0.755 104 E CB 2.385 32.139 29.700 0.090 0.000 1.192 104 E HN 0.369 nan 8.360 nan 0.000 0.422 105 I N 2.400 122.955 120.570 -0.026 0.000 2.499 105 I HA 0.313 4.483 4.170 -0.001 0.000 0.296 105 I C 0.098 176.170 176.117 -0.075 0.000 0.992 105 I CA -0.650 60.606 61.300 -0.074 0.000 1.297 105 I CB 0.360 38.275 38.000 -0.142 0.000 1.410 105 I HN 0.426 nan 8.210 nan 0.000 0.507 106 L N 6.165 127.350 121.223 -0.063 0.000 2.318 106 L HA 0.512 4.851 4.340 -0.001 0.000 0.277 106 L C 0.147 176.947 176.870 -0.116 0.000 1.008 106 L CA -0.643 54.200 54.840 0.005 0.000 0.846 106 L CB 0.853 42.971 42.059 0.097 0.000 1.220 106 L HN 0.706 nan 8.230 nan 0.000 0.423 107 R N 2.432 122.720 120.500 -0.354 0.000 2.943 107 R HA 0.913 5.253 4.340 -0.001 0.000 0.246 107 R C -0.233 176.084 176.300 0.028 0.000 1.201 107 R CA -0.845 55.123 56.100 -0.219 0.000 1.056 107 R CB 0.930 31.023 30.300 -0.346 0.000 1.243 107 R HN 0.406 nan 8.270 nan 0.000 0.498 108 A N 0.600 123.456 122.820 0.061 0.000 2.386 108 A HA 0.121 4.441 4.320 -0.001 0.000 0.246 108 A C -0.330 177.415 177.584 0.269 0.000 1.089 108 A CA -0.273 51.852 52.037 0.148 0.000 0.790 108 A CB -0.121 18.932 19.000 0.088 0.000 1.042 108 A HN 0.740 nan 8.150 nan 0.000 0.497 109 D N -0.245 120.310 120.400 0.257 0.000 2.390 109 D HA 0.401 5.041 4.640 -0.001 0.000 0.236 109 D C 0.010 176.465 176.300 0.257 0.000 1.189 109 D CA 1.668 55.846 54.000 0.296 0.000 0.887 109 D CB 0.795 41.721 40.800 0.209 0.000 1.198 109 D HN 0.772 nan 8.370 nan 0.000 0.444 110 A N 0.623 123.612 122.820 0.282 0.000 2.485 110 A HA 0.565 4.884 4.320 -0.001 0.000 0.285 110 A C -0.532 177.118 177.584 0.109 0.000 1.045 110 A CA -0.626 51.525 52.037 0.190 0.000 0.792 110 A CB 1.104 20.231 19.000 0.212 0.000 1.307 110 A HN 0.526 nan 8.150 nan 0.000 0.406 111 A N 4.751 127.586 122.820 0.025 0.000 2.388 111 A HA 0.748 5.067 4.320 -0.001 0.000 0.257 111 A C -1.733 175.814 177.584 -0.062 0.000 1.095 111 A CA -1.206 50.765 52.037 -0.110 0.000 0.791 111 A CB -0.308 18.665 19.000 -0.044 0.000 1.029 111 A HN 0.637 nan 8.150 nan 0.000 0.489 112 P HA 0.115 nan 4.420 nan 0.000 0.273 112 P C -0.305 177.008 177.300 0.021 0.000 1.258 112 P CA 0.217 63.304 63.100 -0.021 0.000 0.802 112 P CB 0.387 31.930 31.700 -0.262 0.000 1.040 113 T N -0.036 114.562 114.554 0.074 0.000 3.135 113 T HA 0.246 4.596 4.350 -0.001 0.000 0.357 113 T C -0.233 174.515 174.700 0.081 0.000 1.112 113 T CA -0.426 61.712 62.100 0.064 0.000 1.290 113 T CB -0.061 68.853 68.868 0.077 0.000 1.018 113 T HN 0.087 nan 8.240 nan 0.000 0.527 114 V N 2.336 122.271 119.914 0.035 0.000 2.673 114 V HA 0.469 4.588 4.120 -0.001 0.000 0.303 114 V C 0.700 176.830 176.094 0.061 0.000 1.046 114 V CA 0.028 62.346 62.300 0.031 0.000 1.126 114 V CB 1.293 33.094 31.823 -0.036 0.000 0.934 114 V HN 0.755 nan 8.190 nan 0.000 0.487 115 S N 4.407 120.173 115.700 0.109 0.000 2.603 115 S HA 0.674 5.144 4.470 -0.001 0.000 0.274 115 S C -1.117 173.542 174.600 0.098 0.000 1.168 115 S CA -0.538 57.740 58.200 0.130 0.000 0.963 115 S CB 1.123 64.547 63.200 0.373 0.000 1.078 115 S HN 0.683 nan 8.310 nan 0.000 0.477 116 I N 4.365 124.870 120.570 -0.109 0.000 2.608 116 I HA 0.723 4.893 4.170 -0.001 0.000 0.295 116 I C -1.787 174.097 176.117 -0.389 0.000 1.049 116 I CA -0.886 60.360 61.300 -0.089 0.000 1.063 116 I CB 1.126 39.095 38.000 -0.052 0.000 1.248 116 I HN 0.601 nan 8.210 nan 0.000 0.424 117 F N 6.128 125.890 119.950 -0.312 0.000 2.577 117 F HA 0.650 5.176 4.527 -0.001 0.000 0.318 117 F C -2.391 173.072 175.800 -0.562 0.000 1.065 117 F CA -2.496 55.282 58.000 -0.371 0.000 0.929 117 F CB 1.292 40.134 39.000 -0.263 0.000 1.237 117 F HN 0.203 nan 8.300 nan 0.000 0.468 118 P HA 0.344 nan 4.420 nan 0.000 0.286 118 P C -2.707 174.417 177.300 -0.293 0.000 1.261 118 P CA -1.727 61.016 63.100 -0.596 0.000 0.821 118 P CB 0.450 31.896 31.700 -0.424 0.000 1.013 119 P HA -0.001 nan 4.420 nan 0.000 0.261 119 P C -0.182 177.001 177.300 -0.195 0.000 1.183 119 P CA 0.519 63.395 63.100 -0.373 0.000 0.761 119 P CB -0.014 31.259 31.700 -0.713 0.000 0.785 120 S N 1.728 117.349 115.700 -0.132 0.000 2.531 120 S HA 0.062 4.532 4.470 -0.001 0.000 0.279 120 S C 1.617 176.190 174.600 -0.045 0.000 1.305 120 S CA 0.003 58.166 58.200 -0.062 0.000 1.058 120 S CB 0.523 63.694 63.200 -0.048 0.000 0.899 120 S HN 0.548 nan 8.310 nan 0.000 0.493 121 S N 2.919 118.614 115.700 -0.008 0.000 2.407 121 S HA -0.390 4.080 4.470 -0.001 0.000 0.244 121 S C 1.380 175.978 174.600 -0.003 0.000 1.077 121 S CA 2.004 60.210 58.200 0.010 0.000 1.159 121 S CB -1.126 62.087 63.200 0.022 0.000 1.045 121 S HN 0.823 nan 8.310 nan 0.000 0.438 122 E N 1.214 121.408 120.200 -0.010 0.000 2.130 122 E HA -0.209 4.141 4.350 -0.001 0.000 0.196 122 E C 2.296 178.881 176.600 -0.024 0.000 0.998 122 E CA 1.449 57.842 56.400 -0.013 0.000 0.806 122 E CB -0.335 29.356 29.700 -0.015 0.000 0.738 122 E HN 0.834 nan 8.360 nan 0.000 0.459 123 Q N 0.184 119.959 119.800 -0.043 0.000 2.364 123 Q HA -0.129 4.210 4.340 -0.001 0.000 0.207 123 Q C 1.668 177.637 176.000 -0.051 0.000 0.970 123 Q CA 0.728 56.496 55.803 -0.059 0.000 0.888 123 Q CB 0.109 28.791 28.738 -0.095 0.000 0.951 123 Q HN 0.343 nan 8.270 nan 0.000 0.469 124 L N -1.188 120.016 121.223 -0.032 0.000 2.168 124 L HA -0.001 4.339 4.340 -0.001 0.000 0.203 124 L C 2.250 179.125 176.870 0.009 0.000 1.078 124 L CA 1.011 55.849 54.840 -0.003 0.000 0.780 124 L CB -0.594 41.482 42.059 0.029 0.000 0.939 124 L HN 0.050 nan 8.230 nan 0.000 0.451 125 T N -1.047 113.511 114.554 0.007 0.000 2.869 125 T HA -0.200 4.150 4.350 -0.001 0.000 0.270 125 T C 1.956 176.659 174.700 0.004 0.000 1.082 125 T CA 1.834 63.939 62.100 0.009 0.000 1.123 125 T CB -0.140 68.732 68.868 0.006 0.000 0.856 125 T HN 0.244 nan 8.240 nan 0.000 0.499 126 S N -0.499 115.199 115.700 -0.003 0.000 2.524 126 S HA 0.416 4.885 4.470 -0.001 0.000 0.215 126 S C 0.995 175.593 174.600 -0.004 0.000 0.986 126 S CA 0.515 58.712 58.200 -0.005 0.000 0.911 126 S CB -0.203 62.989 63.200 -0.012 0.000 0.805 126 S HN 0.758 nan 8.310 nan 0.000 0.501 127 G N 0.412 109.212 108.800 -0.000 0.000 2.623 127 G HA2 0.167 4.127 3.960 -0.001 0.000 0.281 127 G HA3 0.167 4.127 3.960 -0.001 0.000 0.281 127 G C 0.016 174.911 174.900 -0.008 0.000 1.087 127 G CA -0.148 44.956 45.100 0.006 0.000 1.244 127 G HN 0.976 nan 8.290 nan 0.000 0.544 128 G N -0.961 107.824 108.800 -0.024 0.000 2.677 128 G HA2 1.084 5.043 3.960 -0.001 0.000 0.291 128 G HA3 1.084 5.043 3.960 -0.001 0.000 0.291 128 G C -0.668 174.172 174.900 -0.100 0.000 1.435 128 G CA 0.341 45.410 45.100 -0.053 0.000 0.826 128 G HN 2.108 nan 8.290 nan 0.000 0.491 129 A N -0.009 122.722 122.820 -0.148 0.000 2.456 129 A HA 0.788 5.108 4.320 -0.001 0.000 0.288 129 A C -0.680 176.728 177.584 -0.294 0.000 1.042 129 A CA -0.443 51.419 52.037 -0.292 0.000 0.738 129 A CB 1.557 20.378 19.000 -0.298 0.000 1.266 129 A HN 1.174 nan 8.150 nan 0.000 0.407 130 S N 1.355 116.853 115.700 -0.337 0.000 2.789 130 S HA 0.470 4.940 4.470 -0.001 0.000 0.286 130 S C -0.289 174.114 174.600 -0.327 0.000 1.153 130 S CA -0.470 57.552 58.200 -0.296 0.000 1.084 130 S CB 1.279 64.349 63.200 -0.216 0.000 1.036 130 S HN 1.566 nan 8.310 nan 0.000 0.484 131 V N 2.375 122.077 119.914 -0.354 0.000 2.339 131 V HA 0.538 4.657 4.120 -0.001 0.000 0.261 131 V C 0.236 176.222 176.094 -0.180 0.000 1.058 131 V CA -0.656 61.490 62.300 -0.256 0.000 0.897 131 V CB -0.018 31.721 31.823 -0.140 0.000 1.052 131 V HN 0.479 nan 8.190 nan 0.000 0.480 132 V N 3.688 123.509 119.914 -0.155 0.000 2.881 132 V HA 0.446 4.565 4.120 -0.001 0.000 0.303 132 V C 0.458 176.502 176.094 -0.083 0.000 1.070 132 V CA -0.212 61.964 62.300 -0.206 0.000 1.074 132 V CB 1.369 32.930 31.823 -0.436 0.000 1.012 132 V HN 1.131 nan 8.190 nan 0.000 0.482 133 c N 5.166 123.668 118.600 -0.163 0.000 2.968 133 c HA 0.541 5.110 4.570 -0.001 0.000 0.389 133 c C -0.450 173.564 174.090 -0.127 0.000 1.068 133 c CA -0.870 55.410 56.329 -0.083 0.000 1.272 133 c CB -0.758 41.850 42.510 0.164 0.000 1.711 133 c HN 0.634 nan 8.230 nan 0.000 0.501 134 F N 4.033 124.068 119.950 0.142 0.000 2.239 134 F HA 0.702 5.229 4.527 -0.000 0.000 0.288 134 F C 0.890 176.725 175.800 0.059 0.000 1.225 134 F CA -1.012 57.034 58.000 0.076 0.000 1.162 134 F CB 0.365 39.409 39.000 0.073 0.000 1.484 134 F HN 0.386 nan 8.300 nan 0.000 0.512 135 L N 1.565 122.968 121.223 0.301 0.000 2.338 135 L HA 0.155 4.494 4.340 -0.001 0.000 0.264 135 L C -0.955 176.124 176.870 0.350 0.000 1.502 135 L CA -0.497 54.472 54.840 0.216 0.000 0.751 135 L CB 0.003 42.115 42.059 0.089 0.000 0.926 135 L HN 0.454 nan 8.230 nan 0.000 0.528 136 N N 1.634 120.481 118.700 0.245 0.000 2.453 136 N HA 0.131 4.871 4.740 -0.001 0.000 0.253 136 N C 0.160 175.784 175.510 0.190 0.000 1.252 136 N CA 0.068 53.217 53.050 0.166 0.000 0.917 136 N CB 0.362 38.893 38.487 0.074 0.000 1.117 136 N HN 0.328 nan 8.380 nan 0.000 0.442 137 N N 0.594 119.323 118.700 0.049 0.000 2.664 137 N HA -0.237 4.503 4.740 -0.001 0.000 0.296 137 N C -0.924 174.666 175.510 0.133 0.000 1.153 137 N CA 0.925 53.984 53.050 0.016 0.000 0.765 137 N CB -1.366 37.134 38.487 0.021 0.000 0.962 137 N HN 0.456 nan 8.380 nan 0.000 0.564 138 F N -0.858 119.161 119.950 0.115 0.000 2.643 138 F HA 0.827 5.354 4.527 -0.001 0.000 0.314 138 F C -0.906 175.096 175.800 0.337 0.000 1.096 138 F CA -1.499 56.559 58.000 0.096 0.000 0.953 138 F CB 1.471 40.414 39.000 -0.095 0.000 1.345 138 F HN 0.110 nan 8.300 nan 0.000 0.468 139 Y N 0.954 121.556 120.300 0.503 0.000 2.474 139 Y HA 0.543 5.093 4.550 -0.000 0.000 0.326 139 Y C -3.104 173.108 175.900 0.520 0.000 1.160 139 Y CA -2.025 56.374 58.100 0.500 0.000 1.056 139 Y CB 2.352 40.993 38.460 0.302 0.000 1.330 139 Y HN 0.460 nan 8.280 nan 0.000 0.447 140 P HA 0.075 nan 4.420 nan 0.000 0.273 140 P C -0.006 177.307 177.300 0.021 0.000 1.258 140 P CA 0.197 62.916 63.100 -0.636 0.000 0.802 140 P CB 0.698 32.105 31.700 -0.487 0.000 1.040 141 K N 0.111 120.378 120.400 -0.221 0.000 2.288 141 K HA -0.065 4.255 4.320 -0.001 0.000 0.201 141 K C -0.110 176.648 176.600 0.263 0.000 1.048 141 K CA 0.882 57.037 56.287 -0.219 0.000 0.956 141 K CB -0.268 31.750 32.500 -0.804 0.000 0.746 141 K HN 0.374 nan 8.250 nan 0.000 0.461 142 D N 1.558 122.002 120.400 0.074 0.000 2.363 142 D HA 0.053 4.693 4.640 -0.001 0.000 0.263 142 D C -0.235 176.103 176.300 0.063 0.000 1.258 142 D CA 0.713 54.745 54.000 0.054 0.000 0.907 142 D CB 0.605 41.351 40.800 -0.091 0.000 1.107 142 D HN 0.214 nan 8.370 nan 0.000 0.495 143 I N 2.225 122.897 120.570 0.171 0.000 2.827 143 I HA 0.142 4.312 4.170 -0.001 0.000 0.298 143 I C -0.736 175.446 176.117 0.109 0.000 1.235 143 I CA -0.770 60.562 61.300 0.053 0.000 1.021 143 I CB 2.443 40.332 38.000 -0.185 0.000 1.259 143 I HN 0.068 nan 8.210 nan 0.000 0.427 144 N N 4.775 123.493 118.700 0.029 0.000 2.443 144 N HA 0.324 5.064 4.740 -0.001 0.000 0.269 144 N C -0.992 174.517 175.510 -0.002 0.000 0.985 144 N CA -0.209 52.868 53.050 0.044 0.000 0.921 144 N CB 2.933 41.433 38.487 0.022 0.000 1.195 144 N HN 0.242 nan 8.380 nan 0.000 0.492 145 V N 2.130 122.058 119.914 0.024 0.000 2.617 145 V HA 0.458 4.577 4.120 -0.001 0.000 0.298 145 V C -0.391 175.684 176.094 -0.033 0.000 1.048 145 V CA -0.315 61.956 62.300 -0.048 0.000 0.964 145 V CB 1.372 33.197 31.823 0.003 0.000 1.004 145 V HN 0.552 nan 8.190 nan 0.000 0.466 146 K N 5.305 125.600 120.400 -0.175 0.000 2.507 146 K HA 0.431 4.751 4.320 -0.001 0.000 0.252 146 K C -2.018 174.438 176.600 -0.241 0.000 0.943 146 K CA -0.565 55.666 56.287 -0.093 0.000 0.808 146 K CB 1.403 33.866 32.500 -0.063 0.000 1.142 146 K HN 0.759 nan 8.250 nan 0.000 0.426 147 W N 3.377 124.704 121.300 0.044 0.000 2.478 147 W HA 0.433 5.092 4.660 -0.001 0.000 0.318 147 W C -0.288 176.265 176.519 0.058 0.000 1.062 147 W CA -0.539 56.845 57.345 0.064 0.000 1.210 147 W CB 1.495 31.001 29.460 0.077 0.000 1.325 147 W HN 0.207 nan 8.180 nan 0.000 0.496 148 K N 4.222 124.772 120.400 0.251 0.000 2.545 148 K HA 0.483 4.803 4.320 -0.001 0.000 0.252 148 K C -0.950 175.732 176.600 0.137 0.000 0.948 148 K CA -0.671 55.705 56.287 0.147 0.000 0.827 148 K CB 1.743 34.275 32.500 0.055 0.000 1.128 148 K HN 0.369 nan 8.250 nan 0.000 0.429 149 I N 3.532 124.149 120.570 0.078 0.000 2.328 149 I HA 0.101 4.271 4.170 -0.001 0.000 0.287 149 I C -0.537 175.518 176.117 -0.103 0.000 1.012 149 I CA -0.355 60.878 61.300 -0.111 0.000 1.195 149 I CB 1.068 39.015 38.000 -0.088 0.000 1.350 149 I HN 0.682 nan 8.210 nan 0.000 0.464 150 D N 5.875 126.158 120.400 -0.196 0.000 2.828 150 D HA -0.168 4.472 4.640 -0.001 0.000 0.241 150 D C 1.181 177.440 176.300 -0.068 0.000 1.142 150 D CA 1.284 55.201 54.000 -0.138 0.000 0.755 150 D CB -0.717 40.005 40.800 -0.130 0.000 1.014 150 D HN 1.113 nan 8.370 nan 0.000 0.420 151 G N 0.007 108.775 108.800 -0.054 0.000 2.343 151 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.264 151 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.264 151 G C 0.444 175.341 174.900 -0.004 0.000 0.989 151 G CA 1.204 46.287 45.100 -0.028 0.000 0.627 151 G HN 1.333 nan 8.290 nan 0.000 0.549 152 S N 0.262 115.967 115.700 0.008 0.000 2.475 152 S HA 0.561 5.031 4.470 -0.001 0.000 0.281 152 S C 0.084 174.719 174.600 0.059 0.000 1.198 152 S CA -0.217 58.002 58.200 0.032 0.000 1.063 152 S CB 2.164 65.389 63.200 0.043 0.000 0.972 152 S HN 0.435 nan 8.310 nan 0.000 0.486 153 E N 2.883 123.119 120.200 0.060 0.000 2.220 153 E HA 0.069 4.418 4.350 -0.001 0.000 0.272 153 E C -0.065 176.598 176.600 0.104 0.000 1.099 153 E CA -0.078 56.374 56.400 0.087 0.000 0.907 153 E CB 0.416 30.156 29.700 0.066 0.000 1.022 153 E HN 0.684 nan 8.360 nan 0.000 0.428 154 R N 3.414 124.005 120.500 0.151 0.000 2.532 154 R HA 0.138 4.477 4.340 -0.001 0.000 0.272 154 R C 0.931 177.315 176.300 0.141 0.000 1.032 154 R CA 0.025 56.204 56.100 0.132 0.000 1.089 154 R CB 0.880 31.262 30.300 0.137 0.000 1.098 154 R HN 0.620 nan 8.270 nan 0.000 0.526 155 Q N 0.441 120.295 119.800 0.089 0.000 2.519 155 Q HA 0.157 4.496 4.340 -0.001 0.000 0.248 155 Q C -0.485 175.541 176.000 0.045 0.000 0.804 155 Q CA -0.086 55.768 55.803 0.084 0.000 0.979 155 Q CB 0.798 29.578 28.738 0.070 0.000 1.282 155 Q HN 0.565 nan 8.270 nan 0.000 0.558 156 N N -0.254 118.458 118.700 0.020 0.000 2.515 156 N HA 0.417 5.156 4.740 -0.001 0.000 0.279 156 N C 0.156 175.643 175.510 -0.039 0.000 1.164 156 N CA 0.928 53.977 53.050 -0.002 0.000 0.982 156 N CB 1.234 39.723 38.487 0.003 0.000 1.170 156 N HN 0.309 nan 8.380 nan 0.000 0.474 157 G N -1.091 107.680 108.800 -0.049 0.000 2.149 157 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.235 157 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.235 157 G C -0.652 174.162 174.900 -0.143 0.000 1.018 157 G CA 0.045 45.094 45.100 -0.084 0.000 0.728 157 G HN 0.420 nan 8.290 nan 0.000 0.508 158 V N 0.431 120.277 119.914 -0.113 0.000 2.628 158 V HA 0.864 4.984 4.120 -0.001 0.000 0.306 158 V C 0.343 176.414 176.094 -0.039 0.000 1.045 158 V CA -0.823 61.392 62.300 -0.142 0.000 0.905 158 V CB 2.113 33.876 31.823 -0.100 0.000 0.997 158 V HN 0.331 nan 8.190 nan 0.000 0.436 159 L N 4.010 125.217 121.223 -0.027 0.000 2.455 159 L HA 0.631 4.970 4.340 -0.001 0.000 0.264 159 L C -1.238 175.679 176.870 0.079 0.000 0.968 159 L CA -0.655 54.210 54.840 0.042 0.000 0.827 159 L CB 2.700 44.770 42.059 0.019 0.000 1.317 159 L HN 0.619 nan 8.230 nan 0.000 0.407 160 N N 1.401 120.189 118.700 0.147 0.000 2.461 160 N HA 0.368 5.107 4.740 -0.001 0.000 0.284 160 N C -0.967 174.660 175.510 0.194 0.000 1.049 160 N CA -0.498 52.618 53.050 0.109 0.000 0.889 160 N CB 2.175 40.712 38.487 0.083 0.000 1.365 160 N HN 0.380 nan 8.380 nan 0.000 0.499 161 S N 0.753 116.507 115.700 0.091 0.000 2.681 161 S HA 0.523 4.993 4.470 -0.001 0.000 0.270 161 S C -0.836 173.864 174.600 0.167 0.000 1.209 161 S CA -0.407 57.914 58.200 0.201 0.000 0.988 161 S CB 1.017 64.293 63.200 0.127 0.000 1.006 161 S HN 0.440 nan 8.310 nan 0.000 0.558 162 W N 1.793 123.155 121.300 0.104 0.000 2.968 162 W HA 0.237 4.897 4.660 -0.001 0.000 0.337 162 W C -0.035 176.545 176.519 0.102 0.000 1.060 162 W CA -0.672 56.745 57.345 0.120 0.000 1.240 162 W CB 1.518 31.044 29.460 0.110 0.000 1.370 162 W HN 0.778 nan 8.180 nan 0.000 0.459 163 T N -0.627 114.079 114.554 0.254 0.000 2.816 163 T HA 0.230 4.580 4.350 -0.001 0.000 0.282 163 T C -0.063 174.783 174.700 0.244 0.000 0.993 163 T CA -0.279 61.922 62.100 0.169 0.000 0.994 163 T CB 2.158 71.061 68.868 0.057 0.000 1.025 163 T HN 0.246 nan 8.240 nan 0.000 0.529 164 D N -0.220 120.265 120.400 0.141 0.000 2.388 164 D HA 0.175 4.814 4.640 -0.001 0.000 0.254 164 D C 0.256 176.526 176.300 -0.050 0.000 1.111 164 D CA -0.429 53.651 54.000 0.134 0.000 0.993 164 D CB 1.292 42.135 40.800 0.070 0.000 1.118 164 D HN 0.685 nan 8.370 nan 0.000 0.502 165 Q N 0.616 120.265 119.800 -0.253 0.000 2.379 165 Q HA -0.108 4.232 4.340 -0.001 0.000 0.320 165 Q C -0.725 175.091 176.000 -0.306 0.000 1.153 165 Q CA 0.688 56.116 55.803 -0.624 0.000 0.993 165 Q CB 0.457 28.900 28.738 -0.492 0.000 1.265 165 Q HN 0.348 nan 8.270 nan 0.000 0.423 166 D N -0.310 119.910 120.400 -0.299 0.000 2.253 166 D HA 0.139 4.779 4.640 -0.001 0.000 0.249 166 D C 0.289 176.504 176.300 -0.141 0.000 1.049 166 D CA -0.069 53.826 54.000 -0.175 0.000 0.929 166 D CB 1.202 41.909 40.800 -0.154 0.000 1.176 166 D HN 0.448 nan 8.370 nan 0.000 0.437 167 S N 1.308 116.951 115.700 -0.095 0.000 2.383 167 S HA -0.102 4.368 4.470 -0.001 0.000 0.227 167 S C 1.399 175.963 174.600 -0.060 0.000 1.026 167 S CA 1.097 59.255 58.200 -0.068 0.000 0.981 167 S CB -0.002 63.169 63.200 -0.048 0.000 0.818 167 S HN 0.439 nan 8.310 nan 0.000 0.472 168 K N 0.452 120.815 120.400 -0.061 0.000 2.190 168 K HA 0.035 4.354 4.320 -0.001 0.000 0.202 168 K C 1.752 178.312 176.600 -0.066 0.000 1.045 168 K CA 1.144 57.401 56.287 -0.050 0.000 0.976 168 K CB -0.045 32.434 32.500 -0.035 0.000 0.849 168 K HN 0.334 nan 8.250 nan 0.000 0.468 169 D N -0.629 119.722 120.400 -0.081 0.000 2.183 169 D HA 0.012 4.652 4.640 -0.001 0.000 0.205 169 D C 0.197 176.414 176.300 -0.138 0.000 0.962 169 D CA 0.488 54.434 54.000 -0.090 0.000 0.849 169 D CB 0.189 40.945 40.800 -0.073 0.000 0.978 169 D HN -0.074 nan 8.370 nan 0.000 0.488 170 S N -1.475 114.116 115.700 -0.180 0.000 3.305 170 S HA -0.129 4.341 4.470 -0.001 0.000 0.279 170 S C 0.308 174.711 174.600 -0.328 0.000 1.292 170 S CA 0.613 58.651 58.200 -0.270 0.000 0.914 170 S CB -2.502 60.531 63.200 -0.280 0.000 1.125 170 S HN 0.855 nan 8.310 nan 0.000 0.668 171 T N -1.023 113.387 114.554 -0.240 0.000 2.897 171 T HA 0.802 5.152 4.350 -0.001 0.000 0.278 171 T C -0.128 174.390 174.700 -0.303 0.000 0.981 171 T CA -0.505 61.510 62.100 -0.142 0.000 0.973 171 T CB 1.097 69.929 68.868 -0.060 0.000 1.092 171 T HN 0.172 nan 8.240 nan 0.000 0.543 172 Y N -0.832 119.298 120.300 -0.284 0.000 2.654 172 Y HA 0.723 5.272 4.550 -0.000 0.000 0.327 172 Y C 0.697 176.203 175.900 -0.658 0.000 1.122 172 Y CA -0.958 56.905 58.100 -0.395 0.000 1.227 172 Y CB 2.187 40.434 38.460 -0.356 0.000 1.370 172 Y HN 0.768 nan 8.280 nan 0.000 0.528 173 S N 0.895 116.445 115.700 -0.251 0.000 2.556 173 S HA 0.653 5.122 4.470 -0.001 0.000 0.271 173 S C -1.468 173.094 174.600 -0.064 0.000 1.135 173 S CA -0.767 57.330 58.200 -0.172 0.000 0.858 173 S CB 1.586 64.741 63.200 -0.075 0.000 1.114 173 S HN 0.487 nan 8.310 nan 0.000 0.468 174 M N 2.287 121.932 119.600 0.076 0.000 2.550 174 M HA 0.552 5.031 4.480 -0.001 0.000 0.292 174 M C -1.474 174.824 176.300 -0.003 0.000 1.221 174 M CA -0.449 54.768 55.300 -0.139 0.000 0.873 174 M CB 2.171 34.690 32.600 -0.134 0.000 1.727 174 M HN 0.680 nan 8.290 nan 0.000 0.459 175 S N 1.980 117.638 115.700 -0.069 0.000 2.673 175 S HA 0.522 4.992 4.470 -0.001 0.000 0.256 175 S C -1.437 173.192 174.600 0.048 0.000 1.141 175 S CA -0.382 57.892 58.200 0.122 0.000 1.109 175 S CB 1.038 64.386 63.200 0.248 0.000 1.101 175 S HN 0.604 nan 8.310 nan 0.000 0.471 176 S N 3.548 119.306 115.700 0.097 0.000 2.457 176 S HA 0.629 5.098 4.470 -0.001 0.000 0.289 176 S C -0.420 174.273 174.600 0.156 0.000 1.163 176 S CA -0.401 57.906 58.200 0.179 0.000 1.078 176 S CB 1.375 64.814 63.200 0.399 0.000 0.987 176 S HN 0.756 nan 8.310 nan 0.000 0.482 177 T N 3.896 118.444 114.554 -0.009 0.000 2.809 177 T HA 0.400 4.749 4.350 -0.001 0.000 0.284 177 T C -0.986 173.511 174.700 -0.339 0.000 0.992 177 T CA -0.476 61.524 62.100 -0.167 0.000 0.957 177 T CB 0.974 69.774 68.868 -0.114 0.000 0.942 177 T HN 0.323 nan 8.240 nan 0.000 0.439 178 L N 4.451 125.302 121.223 -0.621 0.000 2.272 178 L HA 0.610 4.950 4.340 -0.001 0.000 0.289 178 L C -0.136 176.485 176.870 -0.415 0.000 1.032 178 L CA 0.064 54.492 54.840 -0.687 0.000 0.810 178 L CB 0.820 42.108 42.059 -1.285 0.000 1.205 178 L HN 0.654 nan 8.230 nan 0.000 0.422 179 T N 5.810 120.199 114.554 -0.275 0.000 2.855 179 T HA 0.760 5.110 4.350 -0.001 0.000 0.281 179 T C -0.192 174.425 174.700 -0.138 0.000 1.007 179 T CA -0.580 61.404 62.100 -0.193 0.000 1.009 179 T CB 1.502 70.286 68.868 -0.140 0.000 0.983 179 T HN 0.481 nan 8.240 nan 0.000 0.455 180 L N 0.776 121.931 121.223 -0.113 0.000 2.397 180 L HA 0.572 4.912 4.340 -0.001 0.000 0.251 180 L C -0.024 176.828 176.870 -0.029 0.000 1.064 180 L CA -1.259 53.550 54.840 -0.051 0.000 0.859 180 L CB 2.445 44.506 42.059 0.004 0.000 1.468 180 L HN 0.593 nan 8.230 nan 0.000 0.411 181 T N -0.533 114.026 114.554 0.008 0.000 2.913 181 T HA 0.132 4.482 4.350 -0.001 0.000 0.287 181 T C 0.800 175.535 174.700 0.059 0.000 1.008 181 T CA -0.537 61.575 62.100 0.019 0.000 1.067 181 T CB 1.919 70.802 68.868 0.024 0.000 0.996 181 T HN 0.564 nan 8.240 nan 0.000 0.513 182 K N 1.321 121.754 120.400 0.056 0.000 1.986 182 K HA -0.277 4.043 4.320 -0.001 0.000 0.230 182 K C 1.505 178.209 176.600 0.173 0.000 1.048 182 K CA 2.390 58.739 56.287 0.104 0.000 1.008 182 K CB -0.282 32.264 32.500 0.076 0.000 0.737 182 K HN 0.600 nan 8.250 nan 0.000 0.447 183 D N 0.040 120.510 120.400 0.117 0.000 2.092 183 D HA -0.214 4.426 4.640 -0.001 0.000 0.193 183 D C 1.878 178.250 176.300 0.119 0.000 0.994 183 D CA 1.646 55.709 54.000 0.106 0.000 0.828 183 D CB -0.453 40.389 40.800 0.071 0.000 0.963 183 D HN 0.430 nan 8.370 nan 0.000 0.450 184 E N 0.398 120.660 120.200 0.104 0.000 2.233 184 E HA -0.297 4.052 4.350 -0.001 0.000 0.210 184 E C 2.029 178.692 176.600 0.105 0.000 1.046 184 E CA 1.524 57.974 56.400 0.083 0.000 0.844 184 E CB -0.617 29.112 29.700 0.048 0.000 0.741 184 E HN 0.568 nan 8.360 nan 0.000 0.465 185 Y N 0.314 120.650 120.300 0.060 0.000 2.269 185 Y HA 0.130 4.680 4.550 -0.001 0.000 0.294 185 Y C 1.877 177.912 175.900 0.224 0.000 1.120 185 Y CA 1.647 59.839 58.100 0.153 0.000 1.159 185 Y CB -0.249 38.238 38.460 0.045 0.000 1.024 185 Y HN 0.059 nan 8.280 nan 0.000 0.532 186 E N 0.418 120.542 120.200 -0.126 0.000 2.110 186 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 186 E C 2.213 178.765 176.600 -0.080 0.000 0.988 186 E CA 1.109 57.391 56.400 -0.197 0.000 0.804 186 E CB -0.086 29.609 29.700 -0.008 0.000 0.745 186 E HN 0.460 nan 8.360 nan 0.000 0.458 187 R N 0.514 121.045 120.500 0.051 0.000 2.113 187 R HA -0.110 4.230 4.340 -0.001 0.000 0.231 187 R C 0.986 177.338 176.300 0.087 0.000 1.129 187 R CA 1.352 57.522 56.100 0.115 0.000 0.915 187 R CB -0.958 29.506 30.300 0.273 0.000 0.837 187 R HN 0.298 nan 8.270 nan 0.000 0.430 188 H N -0.818 118.189 119.070 -0.106 0.000 2.598 188 H HA 0.076 4.631 4.556 -0.001 0.000 0.371 188 H C 1.153 176.322 175.328 -0.266 0.000 1.468 188 H CA 0.076 56.012 56.048 -0.186 0.000 1.454 188 H CB 0.430 30.062 29.762 -0.215 0.000 1.579 188 H HN 0.206 nan 8.280 nan 0.000 0.611 189 N N -1.009 117.551 118.700 -0.233 0.000 2.354 189 N HA -0.060 4.680 4.740 -0.001 0.000 0.253 189 N C -0.188 175.083 175.510 -0.399 0.000 1.096 189 N CA 0.325 53.215 53.050 -0.267 0.000 0.820 189 N CB 0.501 38.882 38.487 -0.177 0.000 1.610 189 N HN 0.393 nan 8.380 nan 0.000 0.501 190 S N 0.538 115.984 115.700 -0.423 0.000 2.452 190 S HA 0.453 4.922 4.470 -0.001 0.000 0.284 190 S C -1.338 172.969 174.600 -0.489 0.000 1.171 190 S CA -0.443 57.529 58.200 -0.380 0.000 1.064 190 S CB -0.080 62.993 63.200 -0.212 0.000 0.967 190 S HN 0.180 nan 8.310 nan 0.000 0.484 191 Y N 2.478 122.621 120.300 -0.262 0.000 2.393 191 Y HA 0.543 5.092 4.550 -0.001 0.000 0.341 191 Y C 0.820 176.821 175.900 0.169 0.000 0.988 191 Y CA -0.588 57.543 58.100 0.052 0.000 1.078 191 Y CB 2.249 40.885 38.460 0.293 0.000 1.203 191 Y HN 0.752 nan 8.280 nan 0.000 0.453 192 T N -0.245 114.483 114.554 0.291 0.000 2.900 192 T HA 0.554 4.904 4.350 -0.001 0.000 0.295 192 T C -1.290 173.323 174.700 -0.145 0.000 1.044 192 T CA -0.767 61.391 62.100 0.097 0.000 0.995 192 T CB 1.325 70.201 68.868 0.014 0.000 1.072 192 T HN 0.802 nan 8.240 nan 0.000 0.473 193 c N 3.206 121.596 118.600 -0.349 0.000 2.379 193 c HA 0.716 5.285 4.570 -0.001 0.000 0.323 193 c C -0.557 173.263 174.090 -0.450 0.000 1.262 193 c CA -0.298 55.557 56.329 -0.791 0.000 1.581 193 c CB 0.127 42.165 42.510 -0.787 0.000 2.221 193 c HN 0.988 nan 8.230 nan 0.000 0.497 194 E N 3.634 123.559 120.200 -0.458 0.000 2.176 194 E HA 0.595 4.944 4.350 -0.001 0.000 0.267 194 E C -0.856 175.616 176.600 -0.212 0.000 0.893 194 E CA -0.369 55.880 56.400 -0.252 0.000 0.761 194 E CB 1.982 31.578 29.700 -0.173 0.000 1.133 194 E HN 0.786 nan 8.360 nan 0.000 0.409 195 A N 2.766 125.493 122.820 -0.155 0.000 2.323 195 A HA 0.453 4.772 4.320 -0.001 0.000 0.305 195 A C -0.354 177.180 177.584 -0.085 0.000 1.275 195 A CA -0.605 51.352 52.037 -0.134 0.000 0.804 195 A CB 0.888 19.794 19.000 -0.156 0.000 1.152 195 A HN 0.447 nan 8.150 nan 0.000 0.487 196 T N 3.116 117.634 114.554 -0.060 0.000 2.837 196 T HA 0.597 4.947 4.350 -0.001 0.000 0.285 196 T C -0.632 174.076 174.700 0.013 0.000 0.984 196 T CA 0.042 62.127 62.100 -0.026 0.000 1.049 196 T CB 0.446 69.297 68.868 -0.028 0.000 0.947 196 T HN 0.699 nan 8.240 nan 0.000 0.472 197 H N 2.059 121.071 119.070 -0.096 0.000 3.129 197 H HA 0.189 4.745 4.556 -0.001 0.000 0.342 197 H C 0.690 175.983 175.328 -0.058 0.000 1.092 197 H CA -0.626 55.359 56.048 -0.104 0.000 1.310 197 H CB 1.318 30.973 29.762 -0.179 0.000 1.932 197 H HN 0.661 nan 8.280 nan 0.000 0.507 198 K N 1.844 122.001 120.400 -0.405 0.000 2.270 198 K HA -0.257 4.063 4.320 -0.001 0.000 0.208 198 K C 0.961 177.599 176.600 0.062 0.000 1.041 198 K CA 2.696 58.867 56.287 -0.194 0.000 0.935 198 K CB -0.143 32.163 32.500 -0.323 0.000 0.731 198 K HN 0.669 nan 8.250 nan 0.000 0.482 199 T N -2.359 112.404 114.554 0.348 0.000 3.163 199 T HA 0.066 4.415 4.350 -0.001 0.000 0.260 199 T C 0.587 175.358 174.700 0.118 0.000 1.156 199 T CA 0.310 62.548 62.100 0.229 0.000 1.072 199 T CB 0.155 69.153 68.868 0.217 0.000 0.937 199 T HN 0.125 nan 8.240 nan 0.000 0.528 200 S N -0.141 115.616 115.700 0.095 0.000 2.579 200 S HA 0.374 4.844 4.470 -0.001 0.000 0.290 200 S C 0.854 175.469 174.600 0.026 0.000 1.123 200 S CA -0.143 58.085 58.200 0.046 0.000 0.894 200 S CB 1.163 64.382 63.200 0.033 0.000 1.095 200 S HN 0.362 nan 8.310 nan 0.000 0.450 201 T N 0.574 115.135 114.554 0.013 0.000 2.904 201 T HA 0.039 4.389 4.350 -0.001 0.000 0.267 201 T C 0.967 175.665 174.700 -0.003 0.000 1.059 201 T CA 0.992 63.094 62.100 0.002 0.000 1.137 201 T CB -0.502 68.367 68.868 0.001 0.000 0.879 201 T HN 0.843 nan 8.240 nan 0.000 0.467 202 S N 2.355 118.053 115.700 -0.002 0.000 2.642 202 S HA 0.436 4.906 4.470 -0.001 0.000 0.309 202 S C -2.792 171.800 174.600 -0.014 0.000 1.125 202 S CA -1.529 56.666 58.200 -0.008 0.000 1.055 202 S CB 0.062 63.258 63.200 -0.006 0.000 1.157 202 S HN 0.117 nan 8.310 nan 0.000 0.513 203 P HA -0.047 nan 4.420 nan 0.000 0.252 203 P C -0.134 177.140 177.300 -0.043 0.000 1.147 203 P CA 0.417 63.497 63.100 -0.033 0.000 0.779 203 P CB -0.043 31.634 31.700 -0.038 0.000 0.733 204 I N 3.766 124.307 120.570 -0.049 0.000 2.683 204 I HA 0.082 4.252 4.170 -0.001 0.000 0.286 204 I C 0.733 176.805 176.117 -0.075 0.000 1.175 204 I CA 0.213 61.480 61.300 -0.055 0.000 1.429 204 I CB 0.130 38.094 38.000 -0.060 0.000 1.371 204 I HN 0.124 nan 8.210 nan 0.000 0.569 205 V N 3.429 123.303 119.914 -0.067 0.000 2.752 205 V HA 0.537 4.657 4.120 -0.001 0.000 0.302 205 V C -0.803 175.254 176.094 -0.062 0.000 1.133 205 V CA -0.975 61.273 62.300 -0.085 0.000 0.919 205 V CB 1.757 33.531 31.823 -0.083 0.000 1.026 205 V HN 0.674 nan 8.190 nan 0.000 0.429 206 K N 2.417 122.775 120.400 -0.071 0.000 2.221 206 K HA 0.945 5.265 4.320 -0.001 0.000 0.243 206 K C -0.370 176.233 176.600 0.004 0.000 0.968 206 K CA -0.223 56.044 56.287 -0.033 0.000 0.846 206 K CB 2.102 34.576 32.500 -0.044 0.000 1.141 206 K HN 1.264 nan 8.250 nan 0.000 0.434 207 S N 0.694 116.439 115.700 0.076 0.000 2.627 207 S HA 0.594 5.063 4.470 -0.001 0.000 0.268 207 S C -1.334 173.447 174.600 0.302 0.000 1.130 207 S CA -1.067 57.259 58.200 0.209 0.000 0.819 207 S CB 0.656 63.933 63.200 0.127 0.000 1.100 207 S HN 0.624 nan 8.310 nan 0.000 0.465 208 F N 0.033 120.040 119.950 0.095 0.000 2.726 208 F HA 0.821 5.348 4.527 -0.000 0.000 0.324 208 F C -1.200 174.687 175.800 0.145 0.000 1.140 208 F CA -1.149 56.908 58.000 0.095 0.000 0.964 208 F CB 1.172 40.226 39.000 0.089 0.000 1.399 208 F HN 0.548 nan 8.300 nan 0.000 0.491 209 N N 1.388 119.992 118.700 -0.160 0.000 2.372 209 N HA 0.261 5.001 4.740 -0.001 0.000 0.285 209 N C 0.436 175.825 175.510 -0.202 0.000 1.008 209 N CA -0.651 52.241 53.050 -0.264 0.000 0.880 209 N CB 2.169 40.599 38.487 -0.094 0.000 1.239 209 N HN 0.834 nan 8.380 nan 0.000 0.484 210 R N 1.242 121.581 120.500 -0.268 0.000 2.343 210 R HA -0.213 4.127 4.340 -0.001 0.000 0.264 210 R C 0.277 176.599 176.300 0.037 0.000 1.212 210 R CA 1.568 57.620 56.100 -0.080 0.000 1.037 210 R CB 0.133 30.333 30.300 -0.166 0.000 0.874 210 R HN 0.625 nan 8.270 nan 0.000 0.489 211 A N 0.000 122.835 122.820 0.024 0.000 2.254 211 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 211 A CA 0.000 52.068 52.037 0.051 0.000 0.836 211 A CB 0.000 19.006 19.000 0.011 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486