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 2htl_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 0.000 176.251 176.300 -0.081 0.000 2.045 1 D CA 0.000 53.940 54.000 -0.100 0.000 0.868 1 D CB 0.000 40.716 40.800 -0.139 0.000 0.688 2 I N 0.653 121.171 120.570 -0.086 0.000 2.556 2 I HA 0.268 4.437 4.170 -0.001 0.000 0.284 2 I C 0.040 176.114 176.117 -0.072 0.000 1.114 2 I CA -0.698 60.562 61.300 -0.067 0.000 1.418 2 I CB 0.817 38.777 38.000 -0.066 0.000 1.394 2 I HN 0.222 nan 8.210 nan 0.000 0.552 3 V N 7.904 127.789 119.914 -0.047 0.000 2.350 3 V HA 0.299 4.418 4.120 -0.001 0.000 0.276 3 V C 0.171 176.249 176.094 -0.028 0.000 1.028 3 V CA -0.476 61.800 62.300 -0.040 0.000 0.860 3 V CB 1.082 32.888 31.823 -0.028 0.000 0.990 3 V HN 0.447 nan 8.190 nan 0.000 0.453 4 L N 5.578 126.780 121.223 -0.034 0.000 2.264 4 L HA 0.586 4.925 4.340 -0.001 0.000 0.289 4 L C 0.163 177.038 176.870 0.008 0.000 1.044 4 L CA -0.097 54.730 54.840 -0.020 0.000 0.807 4 L CB 1.470 43.497 42.059 -0.053 0.000 1.192 4 L HN 0.603 nan 8.230 nan 0.000 0.425 5 T N 1.529 116.102 114.554 0.030 0.000 2.824 5 T HA 0.428 4.777 4.350 -0.001 0.000 0.282 5 T C -0.492 174.256 174.700 0.081 0.000 0.993 5 T CA -0.862 61.268 62.100 0.050 0.000 0.967 5 T CB 1.881 70.774 68.868 0.042 0.000 0.960 5 T HN 0.439 nan 8.240 nan 0.000 0.441 6 Q N 1.460 121.324 119.800 0.107 0.000 2.271 6 Q HA 0.432 4.771 4.340 -0.001 0.000 0.258 6 Q C 1.035 177.123 176.000 0.147 0.000 0.936 6 Q CA -0.574 55.323 55.803 0.156 0.000 0.909 6 Q CB 1.910 30.775 28.738 0.212 0.000 1.253 6 Q HN 0.766 nan 8.270 nan 0.000 0.440 7 S N 3.316 119.109 115.700 0.156 0.000 2.555 7 S HA -0.105 4.364 4.470 -0.001 0.000 0.267 7 S C -1.592 173.072 174.600 0.108 0.000 1.109 7 S CA 0.817 59.090 58.200 0.122 0.000 1.578 7 S CB -0.665 62.609 63.200 0.123 0.000 1.234 7 S HN 0.527 nan 8.310 nan 0.000 0.413 8 P HA 0.372 nan 4.420 nan 0.000 0.282 8 P C -0.255 177.110 177.300 0.108 0.000 1.262 8 P CA 0.143 63.299 63.100 0.092 0.000 0.773 8 P CB 1.035 32.783 31.700 0.081 0.000 0.879 9 A N 4.129 127.004 122.820 0.092 0.000 1.972 9 A HA 0.005 4.324 4.320 -0.001 0.000 0.219 9 A C 0.829 178.470 177.584 0.096 0.000 1.169 9 A CA 1.343 53.437 52.037 0.095 0.000 0.635 9 A CB -0.554 18.488 19.000 0.071 0.000 0.810 9 A HN 0.571 nan 8.150 nan 0.000 0.446 10 I N -0.501 120.119 120.570 0.083 0.000 2.649 10 I HA 0.358 4.527 4.170 -0.001 0.000 0.289 10 I C -0.708 175.454 176.117 0.074 0.000 1.222 10 I CA -0.392 60.955 61.300 0.078 0.000 1.046 10 I CB 2.102 40.140 38.000 0.063 0.000 1.272 10 I HN 0.464 nan 8.210 nan 0.000 0.425 11 M N 3.327 122.974 119.600 0.079 0.000 2.572 11 M HA 0.730 5.209 4.480 -0.001 0.000 0.299 11 M C -1.586 174.756 176.300 0.070 0.000 1.205 11 M CA -0.435 54.905 55.300 0.068 0.000 0.876 11 M CB 2.464 35.100 32.600 0.060 0.000 1.728 11 M HN 0.331 nan 8.290 nan 0.000 0.458 12 S N 1.377 117.116 115.700 0.064 0.000 2.519 12 S HA 0.950 5.419 4.470 -0.001 0.000 0.309 12 S C -1.178 173.453 174.600 0.052 0.000 1.100 12 S CA -0.625 57.619 58.200 0.073 0.000 1.059 12 S CB 1.770 65.026 63.200 0.093 0.000 1.008 12 S HN 0.911 nan 8.310 nan 0.000 0.478 13 A N 1.961 124.805 122.820 0.040 0.000 2.574 13 A HA 0.847 5.166 4.320 -0.001 0.000 0.297 13 A C -0.672 176.916 177.584 0.005 0.000 1.062 13 A CA -0.686 51.363 52.037 0.020 0.000 0.686 13 A CB 1.000 20.001 19.000 0.001 0.000 1.285 13 A HN 1.018 nan 8.150 nan 0.000 0.403 14 A N 2.484 125.305 122.820 0.001 0.000 2.388 14 A HA 0.702 5.022 4.320 -0.001 0.000 0.257 14 A C -2.517 175.051 177.584 -0.028 0.000 1.095 14 A CA -1.324 50.704 52.037 -0.015 0.000 0.791 14 A CB -0.485 18.512 19.000 -0.005 0.000 1.029 14 A HN 0.501 nan 8.150 nan 0.000 0.489 15 P HA 0.279 nan 4.420 nan 0.000 0.267 15 P C 1.102 178.381 177.300 -0.036 0.000 1.200 15 P CA 1.718 64.793 63.100 -0.041 0.000 0.772 15 P CB 0.725 32.400 31.700 -0.042 0.000 0.855 16 G N 1.242 110.017 108.800 -0.042 0.000 2.258 16 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.233 16 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.233 16 G C 0.071 174.947 174.900 -0.040 0.000 1.006 16 G CA -0.250 44.828 45.100 -0.037 0.000 0.620 16 G HN 0.517 nan 8.290 nan 0.000 0.511 17 D N 1.094 121.470 120.400 -0.040 0.000 2.399 17 D HA 0.352 4.991 4.640 -0.001 0.000 0.241 17 D C 0.543 176.807 176.300 -0.060 0.000 1.133 17 D CA 0.295 54.270 54.000 -0.041 0.000 0.890 17 D CB 0.942 41.722 40.800 -0.033 0.000 1.201 17 D HN 0.396 nan 8.370 nan 0.000 0.432 18 K N 1.370 121.736 120.400 -0.057 0.000 2.258 18 K HA 0.363 4.682 4.320 -0.001 0.000 0.284 18 K C -1.260 175.295 176.600 -0.075 0.000 1.051 18 K CA -0.513 55.729 56.287 -0.074 0.000 0.923 18 K CB 0.718 33.181 32.500 -0.061 0.000 1.046 18 K HN 0.095 nan 8.250 nan 0.000 0.474 19 V N 3.623 123.473 119.914 -0.105 0.000 2.531 19 V HA 0.312 4.432 4.120 -0.001 0.000 0.301 19 V C -0.748 175.274 176.094 -0.119 0.000 1.034 19 V CA -0.675 61.566 62.300 -0.099 0.000 0.865 19 V CB 2.155 33.913 31.823 -0.108 0.000 0.995 19 V HN 0.848 nan 8.190 nan 0.000 0.424 20 T N 6.655 121.161 114.554 -0.080 0.000 2.841 20 T HA 0.608 4.957 4.350 -0.001 0.000 0.285 20 T C -0.292 174.387 174.700 -0.036 0.000 0.991 20 T CA -0.477 61.578 62.100 -0.076 0.000 0.966 20 T CB 1.254 70.097 68.868 -0.042 0.000 0.962 20 T HN 0.705 nan 8.240 nan 0.000 0.438 21 M N 1.174 120.748 119.600 -0.044 0.000 2.598 21 M HA 0.782 5.262 4.480 -0.001 0.000 0.317 21 M C -0.971 175.427 176.300 0.163 0.000 1.201 21 M CA -0.653 54.684 55.300 0.062 0.000 0.971 21 M CB 1.698 34.351 32.600 0.089 0.000 1.657 21 M HN 0.333 nan 8.290 nan 0.000 0.470 22 T N 0.889 115.587 114.554 0.240 0.000 2.863 22 T HA 0.483 4.832 4.350 -0.001 0.000 0.285 22 T C -1.306 173.602 174.700 0.346 0.000 1.009 22 T CA -0.629 61.645 62.100 0.290 0.000 0.989 22 T CB 1.593 70.566 68.868 0.174 0.000 1.004 22 T HN 0.835 nan 8.240 nan 0.000 0.455 23 c N 2.959 121.779 118.600 0.367 0.000 2.321 23 c HA 0.715 5.284 4.570 -0.001 0.000 0.323 23 c C 0.001 174.205 174.090 0.191 0.000 1.191 23 c CA -0.299 56.157 56.329 0.212 0.000 1.455 23 c CB -0.904 41.611 42.510 0.009 0.000 2.083 23 c HN 0.884 nan 8.230 nan 0.000 0.442 24 S N 3.519 119.297 115.700 0.130 0.000 2.475 24 S HA 0.849 5.318 4.470 -0.001 0.000 0.298 24 S C -0.104 174.540 174.600 0.072 0.000 1.119 24 S CA -0.339 57.925 58.200 0.108 0.000 1.085 24 S CB 1.483 64.733 63.200 0.082 0.000 1.028 24 S HN 1.090 nan 8.310 nan 0.000 0.489 25 A N 1.671 124.535 122.820 0.074 0.000 2.355 25 A HA 0.643 4.962 4.320 -0.001 0.000 0.324 25 A C 1.142 178.743 177.584 0.029 0.000 1.117 25 A CA -0.416 51.644 52.037 0.040 0.000 0.785 25 A CB 0.895 19.920 19.000 0.041 0.000 1.254 25 A HN 0.869 nan 8.150 nan 0.000 0.453 26 S N 1.275 116.981 115.700 0.010 0.000 2.370 26 S HA -0.090 4.379 4.470 -0.001 0.000 0.226 26 S C 1.140 175.746 174.600 0.010 0.000 1.033 26 S CA 1.899 60.103 58.200 0.006 0.000 1.011 26 S CB -0.409 62.788 63.200 -0.005 0.000 0.852 26 S HN 0.767 nan 8.310 nan 0.000 0.457 27 S N 0.330 116.037 115.700 0.011 0.000 3.831 27 S HA 0.575 5.044 4.470 -0.001 0.000 0.222 27 S C -0.147 174.470 174.600 0.027 0.000 1.036 27 S CA -0.549 57.660 58.200 0.014 0.000 1.519 27 S CB 0.401 63.606 63.200 0.009 0.000 1.039 27 S HN 0.357 nan 8.310 nan 0.000 0.690 28 S N 1.528 117.245 115.700 0.028 0.000 2.438 28 S HA 0.631 5.100 4.470 -0.001 0.000 0.316 28 S C -0.698 173.929 174.600 0.045 0.000 1.084 28 S CA -0.695 57.531 58.200 0.042 0.000 1.107 28 S CB -0.140 63.078 63.200 0.030 0.000 0.981 28 S HN 0.572 nan 8.310 nan 0.000 0.466 29 V N 2.984 122.943 119.914 0.075 0.000 2.715 29 V HA 0.990 5.109 4.120 -0.001 0.000 0.310 29 V C -0.329 175.797 176.094 0.053 0.000 1.054 29 V CA -0.858 61.457 62.300 0.026 0.000 0.928 29 V CB 1.555 33.338 31.823 -0.066 0.000 1.007 29 V HN 0.865 nan 8.190 nan 0.000 0.437 30 S N 1.557 117.239 115.700 -0.028 0.000 2.541 30 S HA 0.740 5.209 4.470 -0.001 0.000 0.280 30 S C -0.897 173.635 174.600 -0.114 0.000 1.112 30 S CA -0.738 57.408 58.200 -0.091 0.000 0.925 30 S CB 0.923 64.047 63.200 -0.126 0.000 1.067 30 S HN 1.398 nan 8.310 nan 0.000 0.479 31 Y N 0.559 120.833 120.300 -0.043 0.000 3.001 31 Y HA -0.213 4.336 4.550 -0.001 0.000 0.187 31 Y C 0.404 176.063 175.900 -0.403 0.000 1.462 31 Y CA 0.248 58.276 58.100 -0.118 0.000 0.936 31 Y CB -2.056 36.379 38.460 -0.041 0.000 1.337 31 Y HN 0.871 nan 8.280 nan 0.000 0.428 32 I N -1.900 118.392 120.570 -0.463 0.000 3.432 32 I HA 0.611 4.780 4.170 -0.001 0.000 0.291 32 I C 0.725 176.489 176.117 -0.587 0.000 1.127 32 I CA -0.660 60.236 61.300 -0.672 0.000 0.962 32 I CB 0.536 38.072 38.000 -0.773 0.000 1.550 32 I HN 0.196 nan 8.210 nan 0.000 0.736 33 H N -1.305 117.721 119.070 -0.073 0.000 2.908 33 H HA 0.558 5.113 4.556 -0.001 0.000 0.350 33 H C -1.722 173.591 175.328 -0.026 0.000 1.217 33 H CA -0.871 55.243 56.048 0.109 0.000 1.168 33 H CB 1.213 31.131 29.762 0.260 0.000 1.891 33 H HN 0.692 nan 8.280 nan 0.000 0.566 34 W N 0.107 121.620 121.300 0.355 0.000 3.256 34 W HA 0.440 5.099 4.660 -0.002 0.000 0.324 34 W C -1.389 175.256 176.519 0.211 0.000 1.196 34 W CA -0.493 57.089 57.345 0.395 0.000 1.206 34 W CB 1.202 30.868 29.460 0.343 0.000 1.385 34 W HN 0.299 nan 8.180 nan 0.000 0.522 35 Y N 1.279 121.936 120.300 0.594 0.000 2.485 35 Y HA 0.415 4.964 4.550 -0.001 0.000 0.345 35 Y C -0.008 176.008 175.900 0.193 0.000 0.998 35 Y CA -1.366 56.970 58.100 0.393 0.000 1.059 35 Y CB 2.206 40.872 38.460 0.343 0.000 1.234 35 Y HN 0.297 nan 8.280 nan 0.000 0.461 36 Q N 2.765 122.596 119.800 0.051 0.000 2.307 36 Q HA 0.331 4.670 4.340 -0.001 0.000 0.262 36 Q C -1.336 174.424 176.000 -0.400 0.000 0.961 36 Q CA -0.807 54.687 55.803 -0.515 0.000 0.882 36 Q CB 1.353 29.398 28.738 -1.155 0.000 1.264 36 Q HN 0.805 nan 8.270 nan 0.000 0.446 37 Q N 4.165 123.649 119.800 -0.527 0.000 2.523 37 Q HA 0.287 4.627 4.340 -0.001 0.000 0.251 37 Q C -1.205 174.571 176.000 -0.373 0.000 1.033 37 Q CA -0.396 55.200 55.803 -0.345 0.000 0.746 37 Q CB 0.929 29.508 28.738 -0.264 0.000 1.189 37 Q HN 0.478 nan 8.270 nan 0.000 0.508 38 K N 0.925 121.134 120.400 -0.319 0.000 2.219 38 K HA 0.230 4.550 4.320 -0.001 0.000 0.258 38 K C -0.146 176.358 176.600 -0.160 0.000 1.008 38 K CA -0.182 55.956 56.287 -0.249 0.000 0.928 38 K CB 0.736 33.112 32.500 -0.207 0.000 0.983 38 K HN 0.520 nan 8.250 nan 0.000 0.484 39 S N 0.983 116.607 115.700 -0.127 0.000 2.593 39 S HA 0.049 4.518 4.470 -0.001 0.000 0.300 39 S C 0.937 175.500 174.600 -0.062 0.000 1.267 39 S CA 0.585 58.736 58.200 -0.081 0.000 1.065 39 S CB 0.159 63.319 63.200 -0.066 0.000 0.807 39 S HN 0.895 nan 8.310 nan 0.000 0.499 40 G N 2.313 111.088 108.800 -0.043 0.000 2.356 40 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.296 40 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.296 40 G C 0.038 174.917 174.900 -0.035 0.000 1.022 40 G CA 0.540 45.621 45.100 -0.031 0.000 0.961 40 G HN 0.913 nan 8.290 nan 0.000 0.510 41 T N -0.984 113.545 114.554 -0.042 0.000 2.894 41 T HA 0.615 4.964 4.350 -0.001 0.000 0.309 41 T C 0.389 175.071 174.700 -0.029 0.000 1.208 41 T CA 0.320 62.398 62.100 -0.037 0.000 1.016 41 T CB 1.420 70.258 68.868 -0.050 0.000 1.192 41 T HN 0.354 nan 8.240 nan 0.000 0.491 42 S N 3.878 119.572 115.700 -0.010 0.000 2.585 42 S HA 0.452 4.921 4.470 -0.001 0.000 0.273 42 S C -2.221 172.393 174.600 0.024 0.000 1.339 42 S CA -0.747 57.458 58.200 0.008 0.000 1.028 42 S CB 0.539 63.750 63.200 0.019 0.000 0.906 42 S HN 0.568 nan 8.310 nan 0.000 0.528 43 P HA 0.273 nan 4.420 nan 0.000 0.272 43 P C -0.903 176.508 177.300 0.183 0.000 1.240 43 P CA -0.329 62.842 63.100 0.118 0.000 0.791 43 P CB 0.407 32.229 31.700 0.204 0.000 0.978 44 K N 0.781 121.310 120.400 0.215 0.000 2.507 44 K HA 0.285 4.604 4.320 -0.001 0.000 0.252 44 K C -0.196 176.554 176.600 0.251 0.000 0.943 44 K CA -0.802 55.628 56.287 0.239 0.000 0.808 44 K CB 1.664 34.319 32.500 0.259 0.000 1.142 44 K HN 0.278 nan 8.250 nan 0.000 0.426 45 R N 3.253 123.808 120.500 0.092 0.000 2.770 45 R HA -0.154 4.185 4.340 -0.001 0.000 0.361 45 R C 0.241 176.527 176.300 -0.023 0.000 0.860 45 R CA 0.613 56.565 56.100 -0.247 0.000 1.071 45 R CB 0.126 30.290 30.300 -0.227 0.000 0.907 45 R HN 0.749 nan 8.270 nan 0.000 0.403 46 W N 4.402 125.575 121.300 -0.213 0.000 2.726 46 W HA 0.115 4.774 4.660 -0.001 0.000 0.285 46 W C -0.199 176.304 176.519 -0.028 0.000 1.110 46 W CA 0.258 57.537 57.345 -0.110 0.000 1.579 46 W CB 0.407 29.839 29.460 -0.047 0.000 1.118 46 W HN 0.353 nan 8.180 nan 0.000 0.556 47 I N 0.225 120.970 120.570 0.291 0.000 2.569 47 I HA 0.259 4.428 4.170 -0.001 0.000 0.296 47 I C -0.675 175.732 176.117 0.484 0.000 1.028 47 I CA -0.949 60.549 61.300 0.329 0.000 1.082 47 I CB 1.744 39.953 38.000 0.348 0.000 1.264 47 I HN -0.012 nan 8.210 nan 0.000 0.429 48 Y N 1.927 122.357 120.300 0.217 0.000 2.553 48 Y HA 0.576 5.126 4.550 -0.001 0.000 0.347 48 Y C -0.606 175.502 175.900 0.347 0.000 1.019 48 Y CA -1.386 56.902 58.100 0.313 0.000 1.032 48 Y CB 1.589 40.058 38.460 0.015 0.000 1.284 48 Y HN 0.562 nan 8.280 nan 0.000 0.466 49 D N 2.885 123.513 120.400 0.381 0.000 2.697 49 D HA -0.209 4.431 4.640 -0.001 0.000 0.238 49 D C 0.740 177.196 176.300 0.260 0.000 1.152 49 D CA 1.767 55.894 54.000 0.211 0.000 0.666 49 D CB -1.408 39.332 40.800 -0.101 0.000 1.037 49 D HN 0.989 nan 8.370 nan 0.000 0.423 50 T N -3.096 111.616 114.554 0.264 0.000 11.562 50 T HA -0.354 3.995 4.350 -0.001 0.000 0.412 50 T C 1.323 176.199 174.700 0.293 0.000 1.498 50 T CA 2.823 65.112 62.100 0.314 0.000 2.462 50 T CB -1.279 67.780 68.868 0.319 0.000 2.836 50 T HN 0.575 nan 8.240 nan 0.000 0.936 51 S N -0.339 115.469 115.700 0.179 0.000 2.653 51 S HA 0.312 4.781 4.470 -0.001 0.000 0.259 51 S C 0.232 174.860 174.600 0.047 0.000 1.076 51 S CA -0.604 57.665 58.200 0.115 0.000 1.051 51 S CB 0.615 63.870 63.200 0.092 0.000 0.994 51 S HN 0.586 nan 8.310 nan 0.000 0.552 52 K N 2.063 122.431 120.400 -0.054 0.000 2.237 52 K HA 0.421 4.740 4.320 -0.001 0.000 0.270 52 K C -0.629 176.033 176.600 0.104 0.000 1.015 52 K CA -0.139 56.091 56.287 -0.095 0.000 0.949 52 K CB 0.647 32.828 32.500 -0.531 0.000 0.976 52 K HN 0.214 nan 8.250 nan 0.000 0.472 53 L N 2.442 123.732 121.223 0.113 0.000 2.307 53 L HA 0.230 4.569 4.340 -0.001 0.000 0.282 53 L C 0.471 177.379 176.870 0.063 0.000 1.051 53 L CA -0.731 54.132 54.840 0.038 0.000 0.804 53 L CB 1.361 43.370 42.059 -0.084 0.000 1.197 53 L HN 0.711 nan 8.230 nan 0.000 0.431 54 T N 0.675 115.164 114.554 -0.108 0.000 2.795 54 T HA -0.049 4.300 4.350 -0.001 0.000 0.314 54 T C 0.644 175.199 174.700 -0.242 0.000 1.069 54 T CA -0.213 61.739 62.100 -0.247 0.000 1.071 54 T CB 0.740 69.415 68.868 -0.321 0.000 0.988 54 T HN 0.608 nan 8.240 nan 0.000 0.543 55 S N 0.810 116.387 115.700 -0.205 0.000 2.429 55 S HA 0.431 4.900 4.470 -0.001 0.000 0.292 55 S C 1.139 175.636 174.600 -0.171 0.000 1.183 55 S CA 0.290 58.398 58.200 -0.152 0.000 1.088 55 S CB -1.168 61.965 63.200 -0.113 0.000 1.018 55 S HN 1.231 nan 8.310 nan 0.000 0.511 56 G N 3.187 111.877 108.800 -0.183 0.000 2.145 56 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.145 56 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.145 56 G C -0.300 174.431 174.900 -0.282 0.000 1.017 56 G CA -0.198 44.800 45.100 -0.169 0.000 0.682 56 G HN 0.860 nan 8.290 nan 0.000 0.504 57 V N 2.535 122.198 119.914 -0.418 0.000 2.370 57 V HA 0.494 4.614 4.120 -0.001 0.000 0.279 57 V C -1.237 174.712 176.094 -0.241 0.000 1.029 57 V CA -1.678 60.226 62.300 -0.661 0.000 0.870 57 V CB 1.450 32.593 31.823 -1.134 0.000 0.984 57 V HN 0.227 nan 8.190 nan 0.000 0.451 58 P HA -0.068 nan 4.420 nan 0.000 0.266 58 P C 0.879 178.258 177.300 0.132 0.000 1.180 58 P CA 0.271 63.444 63.100 0.121 0.000 0.765 58 P CB 0.522 32.393 31.700 0.285 0.000 0.806 59 V N 0.887 120.844 119.914 0.073 0.000 3.592 59 V HA -0.087 4.032 4.120 -0.001 0.000 0.272 59 V C 1.937 178.064 176.094 0.054 0.000 1.228 59 V CA 1.028 63.360 62.300 0.053 0.000 1.173 59 V CB -1.413 30.422 31.823 0.019 0.000 0.873 59 V HN 0.580 nan 8.190 nan 0.000 0.476 60 R N -0.628 119.914 120.500 0.070 0.000 2.236 60 R HA 0.125 4.464 4.340 -0.001 0.000 0.208 60 R C 0.199 176.406 176.300 -0.155 0.000 1.036 60 R CA 0.311 56.379 56.100 -0.053 0.000 1.001 60 R CB -0.336 29.902 30.300 -0.104 0.000 0.896 60 R HN 0.468 nan 8.270 nan 0.000 0.464 61 F N 2.090 122.032 119.950 -0.013 0.000 2.404 61 F HA 0.277 4.804 4.527 -0.001 0.000 0.345 61 F C 0.540 176.303 175.800 -0.061 0.000 1.110 61 F CA -0.204 57.778 58.000 -0.029 0.000 1.130 61 F CB 1.625 40.633 39.000 0.013 0.000 1.129 61 F HN 0.106 nan 8.300 nan 0.000 0.500 62 S N 1.418 117.158 115.700 0.067 0.000 2.661 62 S HA 0.990 5.460 4.470 -0.001 0.000 0.285 62 S C -0.614 173.979 174.600 -0.012 0.000 1.138 62 S CA -0.814 57.402 58.200 0.026 0.000 0.855 62 S CB 1.985 65.181 63.200 -0.006 0.000 1.136 62 S HN 0.976 nan 8.310 nan 0.000 0.484 63 G N -0.060 108.754 108.800 0.023 0.000 2.766 63 G HA2 0.655 4.614 3.960 -0.001 0.000 0.297 63 G HA3 0.655 4.614 3.960 -0.001 0.000 0.297 63 G C -0.929 174.055 174.900 0.140 0.000 1.431 63 G CA -0.133 45.003 45.100 0.059 0.000 1.042 63 G HN 1.570 nan 8.290 nan 0.000 0.542 64 S N -0.302 115.510 115.700 0.186 0.000 2.727 64 S HA 0.991 5.460 4.470 -0.001 0.000 0.278 64 S C 0.076 174.755 174.600 0.131 0.000 1.186 64 S CA 0.069 58.357 58.200 0.148 0.000 0.836 64 S CB 1.497 64.730 63.200 0.054 0.000 1.186 64 S HN 2.750 nan 8.310 nan 0.000 0.499 65 G N -0.190 108.566 108.800 -0.074 0.000 2.497 65 G HA2 0.461 4.420 3.960 -0.001 0.000 0.686 65 G HA3 0.461 4.420 3.960 -0.001 0.000 0.686 65 G C -0.609 173.844 174.900 -0.746 0.000 1.288 65 G CA 0.029 44.874 45.100 -0.425 0.000 0.899 65 G HN 2.300 nan 8.290 nan 0.000 0.608 66 S N -0.992 114.191 115.700 -0.861 0.000 2.588 66 S HA 0.985 5.455 4.470 -0.001 0.000 0.269 66 S C 1.049 175.422 174.600 -0.379 0.000 1.157 66 S CA 0.680 58.517 58.200 -0.605 0.000 0.824 66 S CB 1.410 64.469 63.200 -0.235 0.000 1.126 66 S HN 3.069 nan 8.310 nan 0.000 0.464 67 G N 1.742 110.500 108.800 -0.069 0.000 2.889 67 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.308 67 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.308 67 G C 1.004 175.956 174.900 0.087 0.000 1.248 67 G CA 1.649 46.757 45.100 0.012 0.000 0.982 67 G HN 1.976 nan 8.290 nan 0.000 0.571 68 T N -0.853 113.714 114.554 0.021 0.000 3.031 68 T HA 0.451 4.800 4.350 -0.001 0.000 0.254 68 T C 1.342 176.096 174.700 0.090 0.000 1.060 68 T CA 1.603 63.739 62.100 0.060 0.000 1.135 68 T CB 0.022 68.905 68.868 0.026 0.000 0.896 68 T HN 1.845 nan 8.240 nan 0.000 0.472 69 S N 0.443 116.130 115.700 -0.021 0.000 2.473 69 S HA 0.713 5.182 4.470 -0.001 0.000 0.307 69 S C -1.542 172.950 174.600 -0.181 0.000 1.094 69 S CA -0.839 57.357 58.200 -0.008 0.000 1.070 69 S CB 1.076 64.259 63.200 -0.028 0.000 1.019 69 S HN 0.313 nan 8.310 nan 0.000 0.480 70 Y N 0.986 121.351 120.300 0.107 0.000 2.553 70 Y HA 0.693 5.243 4.550 -0.001 0.000 0.347 70 Y C 0.372 176.457 175.900 0.309 0.000 1.019 70 Y CA -0.491 57.723 58.100 0.189 0.000 1.032 70 Y CB 2.653 41.224 38.460 0.185 0.000 1.284 70 Y HN 1.018 nan 8.280 nan 0.000 0.466 71 S N 1.654 117.652 115.700 0.497 0.000 2.661 71 S HA 0.856 5.326 4.470 -0.001 0.000 0.285 71 S C -1.753 172.946 174.600 0.166 0.000 1.138 71 S CA -0.918 57.487 58.200 0.342 0.000 0.855 71 S CB 2.246 65.525 63.200 0.131 0.000 1.136 71 S HN 0.767 nan 8.310 nan 0.000 0.484 72 L N 0.770 121.822 121.223 -0.285 0.000 2.438 72 L HA 0.752 5.091 4.340 -0.001 0.000 0.270 72 L C -1.511 175.146 176.870 -0.355 0.000 0.972 72 L CA -0.058 54.410 54.840 -0.620 0.000 0.831 72 L CB 2.100 43.203 42.059 -1.593 0.000 1.273 72 L HN 0.872 nan 8.230 nan 0.000 0.405 73 T N 5.840 120.253 114.554 -0.235 0.000 2.807 73 T HA 0.566 4.915 4.350 -0.001 0.000 0.279 73 T C -0.241 174.302 174.700 -0.262 0.000 0.993 73 T CA -0.194 61.787 62.100 -0.199 0.000 0.970 73 T CB 1.407 70.202 68.868 -0.123 0.000 0.950 73 T HN 0.442 nan 8.240 nan 0.000 0.441 74 I N 3.368 123.738 120.570 -0.334 0.000 2.347 74 I HA 0.286 4.455 4.170 -0.001 0.000 0.283 74 I C 0.230 176.174 176.117 -0.288 0.000 1.058 74 I CA -0.743 60.269 61.300 -0.481 0.000 1.202 74 I CB 0.411 38.043 38.000 -0.614 0.000 1.386 74 I HN 0.475 nan 8.210 nan 0.000 0.475 75 N N 4.809 123.375 118.700 -0.223 0.000 2.399 75 N HA 0.119 4.858 4.740 -0.001 0.000 0.259 75 N C -0.516 174.918 175.510 -0.126 0.000 1.160 75 N CA 0.450 53.416 53.050 -0.139 0.000 0.946 75 N CB 0.313 38.743 38.487 -0.096 0.000 1.156 75 N HN 0.560 nan 8.380 nan 0.000 0.489 76 T N 2.793 117.283 114.554 -0.107 0.000 2.183 76 T HA -0.234 4.115 4.350 -0.001 0.000 0.552 76 T C 0.079 174.705 174.700 -0.123 0.000 0.866 76 T CA 0.295 62.340 62.100 -0.092 0.000 2.936 76 T CB -0.919 67.910 68.868 -0.065 0.000 1.770 76 T HN 0.573 nan 8.240 nan 0.000 0.456 77 M N 2.690 122.214 119.600 -0.126 0.000 2.248 77 M HA 0.157 4.636 4.480 -0.001 0.000 0.337 77 M C 0.454 176.704 176.300 -0.084 0.000 1.121 77 M CA 0.467 55.683 55.300 -0.140 0.000 1.155 77 M CB 0.493 33.026 32.600 -0.112 0.000 1.514 77 M HN 0.449 nan 8.290 nan 0.000 0.452 78 E N 2.015 122.178 120.200 -0.062 0.000 2.221 78 E HA 0.397 4.746 4.350 -0.001 0.000 0.268 78 E C 0.216 176.812 176.600 -0.006 0.000 0.933 78 E CA -0.207 56.183 56.400 -0.018 0.000 0.809 78 E CB 1.736 31.447 29.700 0.018 0.000 1.190 78 E HN 0.777 nan 8.360 nan 0.000 0.406 79 A N 1.857 124.666 122.820 -0.017 0.000 2.015 79 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 79 A C 1.448 179.021 177.584 -0.018 0.000 1.163 79 A CA 1.670 53.688 52.037 -0.032 0.000 0.646 79 A CB -0.523 18.443 19.000 -0.057 0.000 0.806 79 A HN 0.653 nan 8.150 nan 0.000 0.448 80 E N -0.348 119.858 120.200 0.010 0.000 2.516 80 E HA -0.080 4.269 4.350 -0.001 0.000 0.199 80 E C 0.005 176.641 176.600 0.061 0.000 1.069 80 E CA 0.722 57.137 56.400 0.025 0.000 0.876 80 E CB -0.122 29.605 29.700 0.045 0.000 0.843 80 E HN 0.390 nan 8.360 nan 0.000 0.530 81 D N 1.268 121.720 120.400 0.086 0.000 2.339 81 D HA 0.094 4.734 4.640 -0.001 0.000 0.217 81 D C 0.046 176.422 176.300 0.126 0.000 1.050 81 D CA 0.188 54.294 54.000 0.176 0.000 0.856 81 D CB 0.388 41.306 40.800 0.196 0.000 0.922 81 D HN 0.299 nan 8.370 nan 0.000 0.518 82 A N 0.951 123.783 122.820 0.020 0.000 2.489 82 A HA 0.492 4.811 4.320 -0.001 0.000 0.289 82 A C 0.419 177.931 177.584 -0.121 0.000 1.216 82 A CA 0.183 52.205 52.037 -0.025 0.000 0.883 82 A CB -0.187 18.776 19.000 -0.060 0.000 1.110 82 A HN 0.178 nan 8.150 nan 0.000 0.523 83 A N 2.327 125.033 122.820 -0.191 0.000 2.533 83 A HA 0.877 5.196 4.320 -0.001 0.000 0.293 83 A C -0.147 177.189 177.584 -0.412 0.000 1.228 83 A CA -0.476 51.309 52.037 -0.421 0.000 0.689 83 A CB 0.618 19.156 19.000 -0.770 0.000 1.303 83 A HN 0.720 nan 8.150 nan 0.000 0.444 84 T N 0.890 115.141 114.554 -0.504 0.000 2.771 84 T HA 0.591 4.940 4.350 -0.001 0.000 0.281 84 T C -1.325 172.922 174.700 -0.756 0.000 0.982 84 T CA 0.232 62.068 62.100 -0.439 0.000 0.978 84 T CB 0.283 68.949 68.868 -0.336 0.000 0.930 84 T HN 0.331 nan 8.240 nan 0.000 0.447 85 Y N 1.665 121.806 120.300 -0.265 0.000 2.341 85 Y HA 0.463 5.012 4.550 -0.002 0.000 0.337 85 Y C -0.175 175.743 175.900 0.029 0.000 1.014 85 Y CA -1.061 56.973 58.100 -0.111 0.000 1.111 85 Y CB 0.990 39.535 38.460 0.141 0.000 1.194 85 Y HN 0.617 nan 8.280 nan 0.000 0.462 86 Y N 2.229 122.808 120.300 0.466 0.000 2.352 86 Y HA 0.484 5.033 4.550 -0.001 0.000 0.339 86 Y C 0.255 176.370 175.900 0.359 0.000 0.992 86 Y CA -1.350 56.958 58.100 0.347 0.000 1.100 86 Y CB 1.183 39.753 38.460 0.182 0.000 1.192 86 Y HN 0.680 nan 8.280 nan 0.000 0.458 87 c N 2.452 121.145 118.600 0.154 0.000 2.370 87 c HA 0.710 5.279 4.570 -0.001 0.000 0.354 87 c C -0.497 173.569 174.090 -0.041 0.000 1.218 87 c CA -0.520 55.588 56.329 -0.368 0.000 2.154 87 c CB 1.188 43.090 42.510 -1.012 0.000 2.391 87 c HN 0.875 nan 8.230 nan 0.000 0.540 88 Q N 1.992 121.744 119.800 -0.079 0.000 2.320 88 Q HA 0.478 4.817 4.340 -0.001 0.000 0.272 88 Q C -1.528 174.372 176.000 -0.168 0.000 1.023 88 Q CA -0.012 55.723 55.803 -0.114 0.000 0.855 88 Q CB 2.406 31.091 28.738 -0.089 0.000 1.367 88 Q HN 1.027 nan 8.270 nan 0.000 0.406 89 Q N 1.978 121.647 119.800 -0.219 0.000 2.297 89 Q HA 0.602 4.942 4.340 -0.001 0.000 0.269 89 Q C -0.859 175.140 176.000 -0.001 0.000 1.051 89 Q CA -0.482 55.222 55.803 -0.164 0.000 0.869 89 Q CB 1.614 30.241 28.738 -0.185 0.000 1.346 89 Q HN 0.703 nan 8.270 nan 0.000 0.457 90 W N 1.571 122.811 121.300 -0.101 0.000 0.653 90 W HA 0.207 4.867 4.660 -0.001 0.000 0.224 90 W C 0.092 176.620 176.519 0.015 0.000 0.719 90 W CA 0.095 57.429 57.345 -0.019 0.000 1.224 90 W CB 0.301 29.787 29.460 0.043 0.000 0.832 90 W HN 0.926 nan 8.180 nan 0.000 0.397 91 S N 0.099 115.931 115.700 0.220 0.000 2.428 91 S HA 0.067 4.537 4.470 -0.001 0.000 0.230 91 S C 0.616 175.318 174.600 0.170 0.000 1.014 91 S CA 1.075 59.371 58.200 0.161 0.000 0.957 91 S CB -0.008 63.239 63.200 0.079 0.000 0.784 91 S HN 0.007 nan 8.310 nan 0.000 0.499 92 S N 1.174 116.967 115.700 0.155 0.000 2.605 92 S HA 0.436 4.905 4.470 -0.001 0.000 0.308 92 S C -0.923 173.757 174.600 0.132 0.000 1.113 92 S CA -0.735 57.545 58.200 0.134 0.000 1.049 92 S CB 1.135 64.369 63.200 0.056 0.000 1.001 92 S HN 0.509 nan 8.310 nan 0.000 0.480 93 H N 4.150 123.263 119.070 0.072 0.000 2.871 93 H HA 0.321 4.877 4.556 -0.001 0.000 0.355 93 H C -2.068 173.202 175.328 -0.097 0.000 1.092 93 H CA -0.384 55.648 56.048 -0.027 0.000 1.420 93 H CB 0.443 30.252 29.762 0.078 0.000 1.400 93 H HN 0.334 nan 8.280 nan 0.000 0.604 94 P HA 0.091 nan 4.420 nan 0.000 0.279 94 P C -0.850 176.013 177.300 -0.728 0.000 1.252 94 P CA -0.849 61.596 63.100 -1.092 0.000 0.811 94 P CB 0.784 31.896 31.700 -0.979 0.000 1.035 95 Q N 0.970 120.120 119.800 -1.082 0.000 2.386 95 Q HA 0.177 4.517 4.340 -0.001 0.000 0.282 95 Q C -0.564 175.059 176.000 -0.628 0.000 1.050 95 Q CA 0.478 55.754 55.803 -0.879 0.000 0.918 95 Q CB -0.924 27.099 28.738 -1.191 0.000 1.266 95 Q HN 0.563 nan 8.270 nan 0.000 0.423 96 T N -0.385 113.865 114.554 -0.507 0.000 2.971 96 T HA 0.646 4.995 4.350 -0.001 0.000 0.304 96 T C -0.497 173.960 174.700 -0.404 0.000 1.038 96 T CA -0.746 61.120 62.100 -0.389 0.000 1.007 96 T CB 0.497 69.225 68.868 -0.234 0.000 1.055 96 T HN 0.357 nan 8.240 nan 0.000 0.451 97 F N 1.178 121.021 119.950 -0.179 0.000 2.368 97 F HA 0.686 5.212 4.527 -0.002 0.000 0.315 97 F C 1.538 177.250 175.800 -0.147 0.000 1.145 97 F CA -0.006 57.891 58.000 -0.172 0.000 1.095 97 F CB 0.648 39.497 39.000 -0.250 0.000 1.286 97 F HN 0.962 nan 8.300 nan 0.000 0.530 98 G N -0.471 108.404 108.800 0.123 0.000 2.557 98 G HA2 0.413 4.372 3.960 -0.001 0.000 0.292 98 G HA3 0.413 4.372 3.960 -0.001 0.000 0.292 98 G C 0.865 175.796 174.900 0.052 0.000 1.237 98 G CA -0.311 44.831 45.100 0.071 0.000 0.978 98 G HN 0.863 nan 8.290 nan 0.000 0.498 99 G N -1.607 107.246 108.800 0.088 0.000 2.551 99 G HA2 0.448 4.407 3.960 -0.001 0.000 0.216 99 G HA3 0.448 4.407 3.960 -0.001 0.000 0.216 99 G C 0.934 175.948 174.900 0.189 0.000 1.137 99 G CA 0.926 46.071 45.100 0.075 0.000 0.798 99 G HN 2.013 nan 8.290 nan 0.000 0.536 100 G N -0.881 108.138 108.800 0.365 0.000 3.421 100 G HA2 0.080 4.039 3.960 -0.001 0.000 0.686 100 G HA3 0.080 4.039 3.960 -0.001 0.000 0.686 100 G C -0.409 174.677 174.900 0.310 0.000 1.056 100 G CA -0.375 45.051 45.100 0.544 0.000 0.891 100 G HN 0.467 nan 8.290 nan 0.000 0.514 101 T N 2.721 117.458 114.554 0.304 0.000 2.771 101 T HA 0.513 4.862 4.350 -0.001 0.000 0.291 101 T C 0.529 175.349 174.700 0.200 0.000 0.954 101 T CA -0.146 62.100 62.100 0.244 0.000 1.045 101 T CB 1.535 70.569 68.868 0.276 0.000 0.917 101 T HN 0.664 nan 8.240 nan 0.000 0.484 102 K N 3.842 124.327 120.400 0.141 0.000 2.389 102 K HA 0.399 4.718 4.320 -0.001 0.000 0.261 102 K C -0.923 175.741 176.600 0.106 0.000 1.014 102 K CA -0.821 55.520 56.287 0.090 0.000 0.920 102 K CB 0.500 33.038 32.500 0.064 0.000 1.149 102 K HN 0.330 nan 8.250 nan 0.000 0.444 103 L N 4.642 125.943 121.223 0.131 0.000 2.313 103 L HA 0.223 4.562 4.340 -0.001 0.000 0.282 103 L C -0.580 176.337 176.870 0.078 0.000 1.092 103 L CA 0.544 55.459 54.840 0.125 0.000 0.831 103 L CB 0.728 42.905 42.059 0.197 0.000 1.159 103 L HN 0.623 nan 8.230 nan 0.000 0.442 104 E N 5.530 125.778 120.200 0.079 0.000 2.207 104 E HA 0.455 4.804 4.350 -0.001 0.000 0.270 104 E C -1.017 175.622 176.600 0.065 0.000 0.927 104 E CA -0.799 55.652 56.400 0.086 0.000 0.799 104 E CB 2.214 31.998 29.700 0.140 0.000 1.172 104 E HN 0.472 nan 8.360 nan 0.000 0.404 105 I N 1.915 122.505 120.570 0.034 0.000 2.359 105 I HA 0.221 4.390 4.170 -0.001 0.000 0.294 105 I C -0.218 175.884 176.117 -0.025 0.000 0.987 105 I CA -0.673 60.615 61.300 -0.019 0.000 1.225 105 I CB 0.727 38.675 38.000 -0.087 0.000 1.366 105 I HN 0.230 nan 8.210 nan 0.000 0.466 106 L N 7.093 128.309 121.223 -0.012 0.000 2.261 106 L HA 0.480 4.819 4.340 -0.001 0.000 0.289 106 L C 0.348 177.118 176.870 -0.166 0.000 1.059 106 L CA -0.387 54.455 54.840 0.003 0.000 0.816 106 L CB 0.158 42.272 42.059 0.091 0.000 1.191 106 L HN 0.733 nan 8.230 nan 0.000 0.431 107 R N 3.044 123.240 120.500 -0.507 0.000 2.943 107 R HA 0.910 5.249 4.340 -0.001 0.000 0.246 107 R C -0.226 175.949 176.300 -0.207 0.000 1.201 107 R CA -0.780 55.081 56.100 -0.397 0.000 1.056 107 R CB 0.875 30.892 30.300 -0.472 0.000 1.243 107 R HN 0.405 nan 8.270 nan 0.000 0.498 108 A N 0.311 123.097 122.820 -0.057 0.000 2.292 108 A HA 0.150 4.469 4.320 -0.001 0.000 0.265 108 A C -0.371 177.351 177.584 0.231 0.000 1.133 108 A CA -0.384 51.707 52.037 0.090 0.000 0.807 108 A CB -0.156 18.878 19.000 0.058 0.000 1.102 108 A HN 0.791 nan 8.150 nan 0.000 0.502 109 D N -0.332 120.210 120.400 0.237 0.000 2.400 109 D HA 0.384 5.023 4.640 -0.001 0.000 0.238 109 D C -0.092 176.365 176.300 0.262 0.000 1.157 109 D CA 1.596 55.765 54.000 0.282 0.000 0.889 109 D CB 0.808 41.721 40.800 0.188 0.000 1.199 109 D HN 0.706 nan 8.370 nan 0.000 0.436 110 A N 1.194 124.209 122.820 0.325 0.000 2.741 110 A HA 0.521 4.840 4.320 -0.001 0.000 0.298 110 A C -0.267 177.462 177.584 0.240 0.000 1.153 110 A CA -0.631 51.560 52.037 0.256 0.000 0.816 110 A CB 0.661 19.815 19.000 0.257 0.000 1.396 110 A HN 0.536 nan 8.150 nan 0.000 0.407 111 A N 3.933 126.856 122.820 0.171 0.000 2.477 111 A HA 0.659 4.979 4.320 -0.001 0.000 0.246 111 A C -2.081 175.533 177.584 0.051 0.000 1.078 111 A CA -0.926 51.170 52.037 0.099 0.000 0.770 111 A CB -0.325 18.737 19.000 0.104 0.000 1.011 111 A HN 0.544 nan 8.150 nan 0.000 0.494 112 P HA 0.190 nan 4.420 nan 0.000 0.280 112 P C -0.515 176.817 177.300 0.052 0.000 1.244 112 P CA 0.026 63.150 63.100 0.039 0.000 0.784 112 P CB 0.750 32.371 31.700 -0.132 0.000 0.913 113 T N 3.004 117.616 114.554 0.095 0.000 2.747 113 T HA 0.230 4.579 4.350 -0.001 0.000 0.301 113 T C 0.401 175.162 174.700 0.102 0.000 0.952 113 T CA -0.220 61.929 62.100 0.082 0.000 0.983 113 T CB -0.032 68.884 68.868 0.080 0.000 0.930 113 T HN 0.097 nan 8.240 nan 0.000 0.494 114 V N 3.792 123.745 119.914 0.065 0.000 2.546 114 V HA 0.498 4.617 4.120 -0.001 0.000 0.284 114 V C 0.330 176.473 176.094 0.081 0.000 1.050 114 V CA -0.419 61.919 62.300 0.064 0.000 0.981 114 V CB 1.539 33.357 31.823 -0.008 0.000 0.990 114 V HN 0.883 nan 8.190 nan 0.000 0.474 115 S N 5.016 120.804 115.700 0.147 0.000 2.619 115 S HA 0.544 5.014 4.470 -0.001 0.000 0.280 115 S C -0.838 173.788 174.600 0.044 0.000 1.150 115 S CA -0.377 57.888 58.200 0.108 0.000 0.978 115 S CB 1.657 65.073 63.200 0.360 0.000 1.041 115 S HN 0.602 nan 8.310 nan 0.000 0.485 116 I N 3.206 123.619 120.570 -0.262 0.000 2.460 116 I HA 0.640 4.809 4.170 -0.001 0.000 0.298 116 I C -1.843 173.932 176.117 -0.570 0.000 0.989 116 I CA -1.015 60.165 61.300 -0.200 0.000 1.173 116 I CB 0.933 38.892 38.000 -0.070 0.000 1.338 116 I HN 0.575 nan 8.210 nan 0.000 0.456 117 F N 7.155 126.992 119.950 -0.188 0.000 2.536 117 F HA 0.495 5.021 4.527 -0.001 0.000 0.322 117 F C -2.284 173.224 175.800 -0.488 0.000 1.144 117 F CA -2.133 55.691 58.000 -0.292 0.000 0.924 117 F CB 1.630 40.480 39.000 -0.249 0.000 1.181 117 F HN 0.280 nan 8.300 nan 0.000 0.438 118 P HA 0.227 nan 4.420 nan 0.000 0.275 118 P C -2.579 174.465 177.300 -0.428 0.000 1.228 118 P CA -1.391 61.162 63.100 -0.911 0.000 0.786 118 P CB 0.098 31.253 31.700 -0.908 0.000 0.927 119 P HA -0.031 nan 4.420 nan 0.000 0.261 119 P C 0.285 177.458 177.300 -0.211 0.000 1.183 119 P CA 0.413 63.292 63.100 -0.369 0.000 0.761 119 P CB -0.019 31.314 31.700 -0.611 0.000 0.785 120 S N 1.906 117.523 115.700 -0.140 0.000 2.580 120 S HA 0.019 4.488 4.470 -0.001 0.000 0.266 120 S C 1.441 176.013 174.600 -0.046 0.000 1.354 120 S CA 0.309 58.465 58.200 -0.073 0.000 1.008 120 S CB 0.235 63.401 63.200 -0.057 0.000 0.898 120 S HN 0.451 nan 8.310 nan 0.000 0.555 121 S N 1.333 117.024 115.700 -0.015 0.000 2.383 121 S HA -0.123 4.346 4.470 -0.001 0.000 0.227 121 S C 1.355 175.955 174.600 0.001 0.000 1.026 121 S CA 1.097 59.301 58.200 0.007 0.000 0.981 121 S CB -0.771 62.440 63.200 0.018 0.000 0.818 121 S HN 0.849 nan 8.310 nan 0.000 0.472 122 E N 1.505 121.699 120.200 -0.010 0.000 2.208 122 E HA -0.032 4.317 4.350 -0.001 0.000 0.193 122 E C 2.104 178.693 176.600 -0.019 0.000 0.988 122 E CA 0.682 57.076 56.400 -0.011 0.000 0.828 122 E CB -0.291 29.401 29.700 -0.012 0.000 0.763 122 E HN 0.596 nan 8.360 nan 0.000 0.478 123 Q N 0.343 120.122 119.800 -0.035 0.000 2.224 123 Q HA -0.093 4.246 4.340 -0.001 0.000 0.203 123 Q C 1.829 177.806 176.000 -0.038 0.000 0.970 123 Q CA 0.768 56.541 55.803 -0.049 0.000 0.865 123 Q CB 0.086 28.774 28.738 -0.083 0.000 0.922 123 Q HN 0.365 nan 8.270 nan 0.000 0.445 124 L N -0.305 120.906 121.223 -0.020 0.000 2.240 124 L HA -0.074 4.266 4.340 -0.001 0.000 0.211 124 L C 1.876 178.757 176.870 0.019 0.000 1.106 124 L CA 1.047 55.895 54.840 0.014 0.000 0.793 124 L CB -0.223 41.867 42.059 0.051 0.000 0.927 124 L HN 0.108 nan 8.230 nan 0.000 0.446 125 T N -1.675 112.885 114.554 0.010 0.000 3.228 125 T HA -0.030 4.319 4.350 -0.001 0.000 0.261 125 T C 1.235 175.937 174.700 0.004 0.000 1.171 125 T CA 0.724 62.830 62.100 0.009 0.000 1.056 125 T CB -0.110 68.761 68.868 0.005 0.000 0.938 125 T HN 0.211 nan 8.240 nan 0.000 0.539 126 S N -0.422 115.278 115.700 -0.000 0.000 2.960 126 S HA 0.463 4.932 4.470 -0.001 0.000 0.256 126 S C 1.602 176.200 174.600 -0.004 0.000 1.017 126 S CA -0.182 58.015 58.200 -0.005 0.000 1.144 126 S CB 0.813 64.005 63.200 -0.015 0.000 1.109 126 S HN 0.598 nan 8.310 nan 0.000 0.638 127 G N 1.663 110.467 108.800 0.006 0.000 2.175 127 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.265 127 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.265 127 G C 0.422 175.324 174.900 0.004 0.000 0.979 127 G CA 0.104 45.213 45.100 0.015 0.000 0.663 127 G HN 0.866 nan 8.290 nan 0.000 0.533 128 G N -1.094 107.693 108.800 -0.021 0.000 2.537 128 G HA2 0.721 4.680 3.960 -0.001 0.000 0.273 128 G HA3 0.721 4.680 3.960 -0.001 0.000 0.273 128 G C 0.146 174.994 174.900 -0.087 0.000 1.189 128 G CA 0.092 45.161 45.100 -0.051 0.000 0.881 128 G HN 1.653 nan 8.290 nan 0.000 0.535 129 A N 0.625 123.363 122.820 -0.138 0.000 3.422 129 A HA 0.572 4.891 4.320 -0.001 0.000 0.271 129 A C 0.027 177.422 177.584 -0.315 0.000 1.104 129 A CA -0.425 51.446 52.037 -0.276 0.000 0.899 129 A CB 0.330 19.226 19.000 -0.173 0.000 1.309 129 A HN 0.574 nan 8.150 nan 0.000 0.580 130 S N 0.955 116.481 115.700 -0.290 0.000 2.399 130 S HA 0.405 4.874 4.470 -0.001 0.000 0.301 130 S C 0.224 174.639 174.600 -0.309 0.000 1.093 130 S CA -0.330 57.706 58.200 -0.272 0.000 1.077 130 S CB 0.892 63.971 63.200 -0.202 0.000 0.980 130 S HN 0.475 nan 8.310 nan 0.000 0.494 131 V N 4.629 124.342 119.914 -0.335 0.000 2.432 131 V HA 0.337 4.456 4.120 -0.001 0.000 0.275 131 V C 0.263 176.307 176.094 -0.083 0.000 1.043 131 V CA -0.578 61.592 62.300 -0.218 0.000 0.925 131 V CB 1.107 32.854 31.823 -0.128 0.000 0.985 131 V HN 0.585 nan 8.190 nan 0.000 0.466 132 V N 4.037 123.951 119.914 0.001 0.000 2.547 132 V HA 0.507 4.626 4.120 -0.001 0.000 0.299 132 V C -0.265 175.874 176.094 0.075 0.000 1.040 132 V CA -0.385 61.880 62.300 -0.059 0.000 0.913 132 V CB 1.903 33.519 31.823 -0.346 0.000 0.992 132 V HN 1.012 nan 8.190 nan 0.000 0.449 133 c N 5.727 124.321 118.600 -0.010 0.000 2.599 133 c HA 0.613 5.182 4.570 -0.001 0.000 0.354 133 c C -0.905 173.130 174.090 -0.093 0.000 1.092 133 c CA -0.869 55.447 56.329 -0.022 0.000 1.280 133 c CB -0.111 42.370 42.510 -0.049 0.000 1.829 133 c HN 0.662 nan 8.230 nan 0.000 0.454 134 F N 5.966 126.028 119.950 0.187 0.000 2.404 134 F HA 0.575 5.101 4.527 -0.001 0.000 0.345 134 F C 0.396 176.256 175.800 0.099 0.000 1.110 134 F CA -0.749 57.319 58.000 0.115 0.000 1.130 134 F CB 0.825 39.892 39.000 0.113 0.000 1.129 134 F HN 0.308 nan 8.300 nan 0.000 0.500 135 L N 4.196 125.591 121.223 0.287 0.000 2.301 135 L HA 0.464 4.803 4.340 -0.001 0.000 0.278 135 L C -0.793 176.309 176.870 0.388 0.000 1.022 135 L CA -0.475 54.507 54.840 0.237 0.000 0.854 135 L CB 0.682 42.787 42.059 0.078 0.000 1.226 135 L HN 0.585 nan 8.230 nan 0.000 0.429 136 N N 3.033 121.909 118.700 0.294 0.000 2.405 136 N HA 0.373 5.112 4.740 -0.001 0.000 0.299 136 N C -0.659 174.962 175.510 0.185 0.000 1.075 136 N CA -0.832 52.337 53.050 0.197 0.000 0.884 136 N CB 0.966 39.505 38.487 0.088 0.000 1.194 136 N HN 0.479 nan 8.380 nan 0.000 0.491 137 N N 1.331 120.053 118.700 0.036 0.000 2.610 137 N HA -0.191 4.548 4.740 -0.001 0.000 0.271 137 N C -1.561 174.015 175.510 0.110 0.000 1.146 137 N CA 0.862 53.914 53.050 0.003 0.000 0.711 137 N CB -1.255 37.245 38.487 0.023 0.000 0.883 137 N HN 0.436 nan 8.380 nan 0.000 0.548 138 F N -0.960 119.049 119.950 0.099 0.000 2.551 138 F HA 0.768 5.294 4.527 -0.001 0.000 0.316 138 F C -0.684 175.299 175.800 0.304 0.000 1.089 138 F CA -1.372 56.661 58.000 0.054 0.000 0.915 138 F CB 1.358 40.200 39.000 -0.263 0.000 1.186 138 F HN 0.081 nan 8.300 nan 0.000 0.456 139 Y N 3.467 124.012 120.300 0.408 0.000 2.421 139 Y HA 0.640 5.189 4.550 -0.001 0.000 0.339 139 Y C -2.898 173.280 175.900 0.464 0.000 0.996 139 Y CA -2.426 55.929 58.100 0.426 0.000 1.046 139 Y CB 2.733 41.345 38.460 0.254 0.000 1.226 139 Y HN 0.458 nan 8.280 nan 0.000 0.445 140 P HA 0.168 nan 4.420 nan 0.000 0.286 140 P C -0.444 176.857 177.300 0.001 0.000 1.293 140 P CA -0.197 62.424 63.100 -0.798 0.000 0.770 140 P CB 0.707 32.007 31.700 -0.665 0.000 1.206 141 K N -0.882 119.385 120.400 -0.221 0.000 2.486 141 K HA 0.041 4.361 4.320 -0.001 0.000 0.194 141 K C -0.412 176.250 176.600 0.104 0.000 1.033 141 K CA 0.719 56.869 56.287 -0.227 0.000 1.004 141 K CB -0.404 31.398 32.500 -1.162 0.000 0.798 141 K HN 0.234 nan 8.250 nan 0.000 0.495 142 D N 2.161 122.573 120.400 0.019 0.000 2.338 142 D HA 0.115 4.754 4.640 -0.001 0.000 0.255 142 D C -0.311 176.037 176.300 0.080 0.000 1.237 142 D CA 0.137 54.141 54.000 0.008 0.000 0.883 142 D CB 1.028 41.776 40.800 -0.087 0.000 1.087 142 D HN 0.133 nan 8.370 nan 0.000 0.485 143 I N 1.885 122.518 120.570 0.105 0.000 2.969 143 I HA 0.289 4.458 4.170 -0.001 0.000 0.307 143 I C -1.302 174.850 176.117 0.059 0.000 1.149 143 I CA -0.751 60.549 61.300 -0.001 0.000 1.008 143 I CB 2.465 40.214 38.000 -0.419 0.000 1.232 143 I HN 0.176 nan 8.210 nan 0.000 0.435 144 N N 4.398 123.103 118.700 0.008 0.000 2.504 144 N HA 0.254 4.993 4.740 -0.001 0.000 0.280 144 N C -0.955 174.555 175.510 0.001 0.000 1.052 144 N CA -0.211 52.861 53.050 0.037 0.000 0.887 144 N CB 2.816 41.319 38.487 0.027 0.000 1.323 144 N HN 0.300 nan 8.380 nan 0.000 0.509 145 V N 2.180 122.110 119.914 0.027 0.000 2.686 145 V HA 0.389 4.508 4.120 -0.001 0.000 0.295 145 V C -0.144 175.962 176.094 0.019 0.000 1.057 145 V CA 0.098 62.390 62.300 -0.013 0.000 1.012 145 V CB 1.124 32.970 31.823 0.038 0.000 1.006 145 V HN 0.537 nan 8.190 nan 0.000 0.477 146 K N 4.997 125.350 120.400 -0.078 0.000 2.588 146 K HA 0.306 4.625 4.320 -0.001 0.000 0.250 146 K C -2.170 174.364 176.600 -0.110 0.000 0.972 146 K CA -0.541 55.739 56.287 -0.011 0.000 0.821 146 K CB 1.320 33.804 32.500 -0.027 0.000 1.249 146 K HN 0.699 nan 8.250 nan 0.000 0.442 147 W N 3.557 124.864 121.300 0.012 0.000 2.478 147 W HA 0.422 5.081 4.660 -0.002 0.000 0.318 147 W C -0.066 176.456 176.519 0.005 0.000 1.062 147 W CA -0.553 56.806 57.345 0.024 0.000 1.210 147 W CB 1.505 30.989 29.460 0.039 0.000 1.325 147 W HN 0.207 nan 8.180 nan 0.000 0.496 148 K N 5.105 125.620 120.400 0.190 0.000 2.592 148 K HA 0.344 4.664 4.320 -0.001 0.000 0.212 148 K C -0.707 175.894 176.600 0.002 0.000 1.013 148 K CA -0.535 55.793 56.287 0.068 0.000 1.034 148 K CB 0.769 33.271 32.500 0.004 0.000 1.292 148 K HN 0.398 nan 8.250 nan 0.000 0.521 149 I N 3.164 123.696 120.570 -0.063 0.000 2.494 149 I HA -0.047 4.122 4.170 -0.001 0.000 0.289 149 I C -0.105 175.836 176.117 -0.295 0.000 1.106 149 I CA 0.144 61.222 61.300 -0.369 0.000 1.369 149 I CB 0.108 37.793 38.000 -0.525 0.000 1.410 149 I HN 0.557 nan 8.210 nan 0.000 0.523 150 D N 5.881 126.110 120.400 -0.286 0.000 2.689 150 D HA -0.197 4.442 4.640 -0.001 0.000 0.237 150 D C 1.205 177.459 176.300 -0.076 0.000 1.148 150 D CA 1.393 55.317 54.000 -0.127 0.000 0.656 150 D CB -1.004 39.801 40.800 0.008 0.000 1.050 150 D HN 1.099 nan 8.370 nan 0.000 0.426 151 G N -0.716 108.036 108.800 -0.079 0.000 2.480 151 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.246 151 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.246 151 G C 0.514 175.395 174.900 -0.031 0.000 1.073 151 G CA 0.842 45.914 45.100 -0.047 0.000 0.643 151 G HN 0.958 nan 8.290 nan 0.000 0.525 152 S N 1.111 116.792 115.700 -0.033 0.000 2.531 152 S HA 0.412 4.881 4.470 -0.001 0.000 0.279 152 S C 0.415 175.010 174.600 -0.009 0.000 1.305 152 S CA 0.326 58.516 58.200 -0.017 0.000 1.058 152 S CB 0.843 64.039 63.200 -0.008 0.000 0.899 152 S HN 0.512 nan 8.310 nan 0.000 0.493 153 E N 2.473 122.680 120.200 0.011 0.000 2.384 153 E HA 0.162 4.511 4.350 -0.001 0.000 0.266 153 E C -0.097 176.530 176.600 0.044 0.000 1.012 153 E CA -0.283 56.140 56.400 0.038 0.000 0.901 153 E CB 0.498 30.221 29.700 0.038 0.000 0.967 153 E HN 0.442 nan 8.360 nan 0.000 0.435 154 R N 2.455 123.006 120.500 0.086 0.000 2.711 154 R HA 0.234 4.574 4.340 -0.001 0.000 0.284 154 R C -0.694 175.656 176.300 0.085 0.000 0.968 154 R CA -0.152 55.988 56.100 0.066 0.000 0.924 154 R CB 1.201 31.533 30.300 0.054 0.000 1.162 154 R HN 0.625 nan 8.270 nan 0.000 0.465 155 Q N 1.476 121.299 119.800 0.038 0.000 1.936 155 Q HA 0.270 4.610 4.340 -0.001 0.000 0.196 155 Q C -1.120 174.880 176.000 0.001 0.000 0.792 155 Q CA -0.200 55.624 55.803 0.035 0.000 0.972 155 Q CB 0.752 29.520 28.738 0.049 0.000 1.235 155 Q HN 0.576 nan 8.270 nan 0.000 0.419 156 N N -0.033 118.653 118.700 -0.024 0.000 2.476 156 N HA 0.471 5.210 4.740 -0.001 0.000 0.257 156 N C 0.306 175.776 175.510 -0.068 0.000 0.970 156 N CA 0.198 53.229 53.050 -0.032 0.000 0.938 156 N CB 1.706 40.182 38.487 -0.019 0.000 1.144 156 N HN 0.223 nan 8.380 nan 0.000 0.500 157 G N 0.392 109.152 108.800 -0.067 0.000 2.136 157 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.242 157 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.242 157 G C -0.294 174.513 174.900 -0.154 0.000 0.989 157 G CA -0.243 44.802 45.100 -0.093 0.000 0.682 157 G HN 0.466 nan 8.290 nan 0.000 0.522 158 V N 1.384 121.203 119.914 -0.158 0.000 2.408 158 V HA 0.596 4.716 4.120 -0.001 0.000 0.267 158 V C 0.690 176.731 176.094 -0.089 0.000 1.047 158 V CA -0.167 62.006 62.300 -0.211 0.000 0.937 158 V CB 1.245 32.943 31.823 -0.208 0.000 0.999 158 V HN 0.337 nan 8.190 nan 0.000 0.472 159 L N 5.698 126.865 121.223 -0.093 0.000 2.346 159 L HA 0.643 4.982 4.340 -0.001 0.000 0.274 159 L C -0.149 176.683 176.870 -0.064 0.000 1.007 159 L CA -0.561 54.252 54.840 -0.044 0.000 0.818 159 L CB 1.853 43.887 42.059 -0.042 0.000 1.284 159 L HN 0.505 nan 8.230 nan 0.000 0.424 160 N N 0.657 119.304 118.700 -0.087 0.000 2.404 160 N HA 0.611 5.350 4.740 -0.001 0.000 0.297 160 N C -1.186 174.096 175.510 -0.380 0.000 1.163 160 N CA -0.575 52.270 53.050 -0.342 0.000 0.864 160 N CB 2.161 40.309 38.487 -0.566 0.000 1.247 160 N HN 0.420 nan 8.380 nan 0.000 0.510 161 S N 0.191 115.530 115.700 -0.603 0.000 2.626 161 S HA 0.430 4.899 4.470 -0.001 0.000 0.275 161 S C -1.783 172.699 174.600 -0.196 0.000 1.175 161 S CA -0.700 57.384 58.200 -0.193 0.000 0.982 161 S CB 0.450 63.633 63.200 -0.027 0.000 1.093 161 S HN 0.366 nan 8.310 nan 0.000 0.472 162 W N 3.304 124.679 121.300 0.125 0.000 2.606 162 W HA 0.367 5.026 4.660 -0.002 0.000 0.332 162 W C 0.642 177.233 176.519 0.119 0.000 1.052 162 W CA -0.897 56.538 57.345 0.149 0.000 1.223 162 W CB 1.583 31.136 29.460 0.155 0.000 1.383 162 W HN 0.661 nan 8.180 nan 0.000 0.524 163 T N -1.170 113.565 114.554 0.302 0.000 2.849 163 T HA 0.110 4.459 4.350 -0.001 0.000 0.284 163 T C 0.286 175.124 174.700 0.231 0.000 1.004 163 T CA -0.691 61.522 62.100 0.188 0.000 1.021 163 T CB 1.400 70.311 68.868 0.072 0.000 1.013 163 T HN 0.200 nan 8.240 nan 0.000 0.527 164 D N 0.482 120.956 120.400 0.123 0.000 2.335 164 D HA 0.010 4.649 4.640 -0.001 0.000 0.236 164 D C 0.470 176.706 176.300 -0.108 0.000 1.297 164 D CA 0.100 54.146 54.000 0.076 0.000 0.906 164 D CB 0.382 41.185 40.800 0.005 0.000 1.164 164 D HN 0.599 nan 8.370 nan 0.000 0.469 165 Q N 0.835 120.458 119.800 -0.294 0.000 2.311 165 Q HA -0.027 4.312 4.340 -0.001 0.000 0.272 165 Q C -0.132 175.673 176.000 -0.325 0.000 1.012 165 Q CA -0.035 55.389 55.803 -0.631 0.000 0.891 165 Q CB 0.662 29.064 28.738 -0.560 0.000 1.201 165 Q HN 0.334 nan 8.270 nan 0.000 0.391 166 D N 1.785 121.998 120.400 -0.312 0.000 2.414 166 D HA -0.013 4.626 4.640 -0.001 0.000 0.242 166 D C -0.019 176.186 176.300 -0.158 0.000 1.129 166 D CA 0.172 54.058 54.000 -0.190 0.000 0.885 166 D CB 1.289 41.990 40.800 -0.164 0.000 1.198 166 D HN 0.523 nan 8.370 nan 0.000 0.437 167 S N 2.624 118.255 115.700 -0.115 0.000 2.447 167 S HA -0.098 4.371 4.470 -0.001 0.000 0.233 167 S C 1.303 175.861 174.600 -0.070 0.000 1.006 167 S CA 0.947 59.093 58.200 -0.089 0.000 0.957 167 S CB 0.239 63.396 63.200 -0.072 0.000 0.773 167 S HN 0.471 nan 8.310 nan 0.000 0.507 168 K N 0.418 120.775 120.400 -0.072 0.000 2.403 168 K HA 0.109 4.429 4.320 -0.001 0.000 0.199 168 K C 1.079 177.640 176.600 -0.064 0.000 1.199 168 K CA 0.858 57.112 56.287 -0.054 0.000 0.924 168 K CB 0.258 32.734 32.500 -0.039 0.000 1.137 168 K HN 0.304 nan 8.250 nan 0.000 0.510 169 D N -1.163 119.189 120.400 -0.080 0.000 2.367 169 D HA 0.069 4.708 4.640 -0.001 0.000 0.207 169 D C -0.090 176.138 176.300 -0.121 0.000 1.034 169 D CA 0.263 54.213 54.000 -0.082 0.000 0.861 169 D CB 0.386 41.148 40.800 -0.064 0.000 0.943 169 D HN -0.089 nan 8.370 nan 0.000 0.515 170 S N -1.156 114.449 115.700 -0.158 0.000 3.380 170 S HA -0.203 4.266 4.470 -0.001 0.000 0.300 170 S C 0.479 174.928 174.600 -0.252 0.000 1.255 170 S CA 1.065 59.130 58.200 -0.226 0.000 0.963 170 S CB -2.934 60.121 63.200 -0.242 0.000 1.106 170 S HN 0.855 nan 8.310 nan 0.000 0.629 171 T N -0.904 113.532 114.554 -0.197 0.000 2.902 171 T HA 0.721 5.070 4.350 -0.001 0.000 0.283 171 T C -0.125 174.405 174.700 -0.283 0.000 1.009 171 T CA -0.686 61.343 62.100 -0.119 0.000 1.051 171 T CB 1.022 69.865 68.868 -0.041 0.000 0.999 171 T HN 0.163 nan 8.240 nan 0.000 0.474 172 Y N 0.673 120.815 120.300 -0.262 0.000 2.392 172 Y HA 0.626 5.176 4.550 -0.001 0.000 0.323 172 Y C 1.052 176.508 175.900 -0.740 0.000 1.291 172 Y CA -0.516 57.325 58.100 -0.432 0.000 1.345 172 Y CB 1.585 39.784 38.460 -0.435 0.000 1.320 172 Y HN 0.779 nan 8.280 nan 0.000 0.518 173 S N 1.464 117.005 115.700 -0.264 0.000 2.556 173 S HA 0.633 5.102 4.470 -0.001 0.000 0.271 173 S C -1.428 173.274 174.600 0.170 0.000 1.135 173 S CA -0.915 57.219 58.200 -0.109 0.000 0.858 173 S CB 1.925 65.105 63.200 -0.033 0.000 1.114 173 S HN 0.584 nan 8.310 nan 0.000 0.468 174 M N 2.741 122.530 119.600 0.314 0.000 2.433 174 M HA 0.496 4.975 4.480 -0.001 0.000 0.290 174 M C -1.353 175.015 176.300 0.114 0.000 1.173 174 M CA -0.396 54.976 55.300 0.120 0.000 0.905 174 M CB 2.038 34.676 32.600 0.063 0.000 1.692 174 M HN 0.812 nan 8.290 nan 0.000 0.462 175 S N 2.307 118.019 115.700 0.019 0.000 2.568 175 S HA 0.778 5.247 4.470 -0.001 0.000 0.302 175 S C -0.943 173.632 174.600 -0.043 0.000 1.082 175 S CA -0.568 57.698 58.200 0.109 0.000 1.009 175 S CB 2.097 65.441 63.200 0.239 0.000 1.069 175 S HN 0.662 nan 8.310 nan 0.000 0.500 176 S N 0.783 116.499 115.700 0.027 0.000 2.557 176 S HA 0.707 5.176 4.470 -0.001 0.000 0.291 176 S C -1.262 173.408 174.600 0.118 0.000 1.116 176 S CA -0.527 57.740 58.200 0.110 0.000 0.992 176 S CB 1.401 64.797 63.200 0.327 0.000 1.028 176 S HN 0.834 nan 8.310 nan 0.000 0.484 177 T N 4.614 119.143 114.554 -0.042 0.000 2.934 177 T HA 0.306 4.656 4.350 -0.001 0.000 0.328 177 T C -0.789 173.679 174.700 -0.388 0.000 1.068 177 T CA -0.405 61.583 62.100 -0.186 0.000 1.018 177 T CB 0.656 69.438 68.868 -0.145 0.000 1.009 177 T HN 0.454 nan 8.240 nan 0.000 0.471 178 L N 4.527 125.302 121.223 -0.747 0.000 2.325 178 L HA 0.466 4.805 4.340 -0.001 0.000 0.284 178 L C -0.175 176.421 176.870 -0.457 0.000 1.089 178 L CA 0.480 54.832 54.840 -0.813 0.000 0.836 178 L CB -0.039 41.178 42.059 -1.404 0.000 1.184 178 L HN 0.536 nan 8.230 nan 0.000 0.444 179 T N 6.534 120.907 114.554 -0.302 0.000 2.797 179 T HA 0.731 5.080 4.350 -0.001 0.000 0.279 179 T C -0.183 174.434 174.700 -0.139 0.000 0.991 179 T CA -0.465 61.512 62.100 -0.204 0.000 0.979 179 T CB 1.186 69.961 68.868 -0.155 0.000 0.943 179 T HN 0.486 nan 8.240 nan 0.000 0.444 180 L N 1.227 122.388 121.223 -0.104 0.000 2.301 180 L HA 0.658 4.997 4.340 -0.001 0.000 0.249 180 L C 0.593 177.459 176.870 -0.007 0.000 1.069 180 L CA -1.451 53.370 54.840 -0.032 0.000 0.865 180 L CB 1.880 43.956 42.059 0.027 0.000 1.467 180 L HN 0.645 nan 8.230 nan 0.000 0.419 181 T N -3.280 111.295 114.554 0.034 0.000 2.788 181 T HA 0.180 4.529 4.350 -0.001 0.000 0.280 181 T C 0.759 175.513 174.700 0.090 0.000 0.984 181 T CA -0.629 61.498 62.100 0.045 0.000 0.972 181 T CB 1.492 70.387 68.868 0.044 0.000 1.039 181 T HN 0.626 nan 8.240 nan 0.000 0.530 182 K N 0.256 120.707 120.400 0.084 0.000 2.026 182 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 182 K C 1.511 178.212 176.600 0.169 0.000 1.048 182 K CA 1.886 58.249 56.287 0.127 0.000 0.929 182 K CB -0.267 32.285 32.500 0.086 0.000 0.713 182 K HN 0.611 nan 8.250 nan 0.000 0.439 183 D N 0.072 120.541 120.400 0.115 0.000 2.194 183 D HA -0.134 4.506 4.640 -0.001 0.000 0.204 183 D C 1.801 178.177 176.300 0.127 0.000 0.964 183 D CA 0.685 54.742 54.000 0.095 0.000 0.846 183 D CB -0.001 40.834 40.800 0.059 0.000 0.962 183 D HN 0.256 nan 8.370 nan 0.000 0.490 184 E N 0.793 121.085 120.200 0.152 0.000 2.118 184 E HA -0.232 4.117 4.350 -0.001 0.000 0.195 184 E C 1.907 178.700 176.600 0.320 0.000 0.992 184 E CA 1.015 57.533 56.400 0.197 0.000 0.804 184 E CB -0.399 29.389 29.700 0.146 0.000 0.741 184 E HN 0.456 nan 8.360 nan 0.000 0.458 185 Y N 0.614 121.026 120.300 0.187 0.000 2.269 185 Y HA 0.146 4.695 4.550 -0.001 0.000 0.294 185 Y C 1.690 177.771 175.900 0.302 0.000 1.120 185 Y CA 1.592 59.854 58.100 0.270 0.000 1.159 185 Y CB -0.126 38.396 38.460 0.104 0.000 1.024 185 Y HN 0.026 nan 8.280 nan 0.000 0.532 186 E N 0.614 120.783 120.200 -0.052 0.000 2.347 186 E HA -0.138 4.211 4.350 -0.001 0.000 0.196 186 E C 1.441 177.991 176.600 -0.083 0.000 1.008 186 E CA 0.772 57.071 56.400 -0.170 0.000 0.852 186 E CB -0.116 29.558 29.700 -0.043 0.000 0.783 186 E HN 0.575 nan 8.360 nan 0.000 0.505 187 R N 0.360 120.857 120.500 -0.005 0.000 2.423 187 R HA 0.116 4.456 4.340 -0.001 0.000 0.248 187 R C 0.292 176.405 176.300 -0.313 0.000 1.019 187 R CA 0.194 56.231 56.100 -0.105 0.000 1.119 187 R CB 0.003 30.253 30.300 -0.083 0.000 1.176 187 R HN 0.127 nan 8.270 nan 0.000 0.526 188 H N -1.056 117.961 119.070 -0.090 0.000 3.199 188 H HA 0.301 4.856 4.556 -0.001 0.000 0.292 188 H C -0.397 174.828 175.328 -0.172 0.000 1.600 188 H CA -0.859 55.096 56.048 -0.154 0.000 1.235 188 H CB 1.783 31.396 29.762 -0.248 0.000 1.839 188 H HN 0.071 nan 8.280 nan 0.000 0.623 189 N N -1.193 117.450 118.700 -0.095 0.000 2.340 189 N HA -0.049 4.690 4.740 -0.001 0.000 0.287 189 N C -0.633 174.760 175.510 -0.196 0.000 0.834 189 N CA 0.136 53.118 53.050 -0.114 0.000 0.906 189 N CB 0.798 39.226 38.487 -0.098 0.000 1.857 189 N HN 0.204 nan 8.380 nan 0.000 1.030 190 S N 0.313 115.851 115.700 -0.270 0.000 2.410 190 S HA 0.388 4.857 4.470 -0.001 0.000 0.304 190 S C -1.621 172.739 174.600 -0.400 0.000 1.095 190 S CA -0.377 57.656 58.200 -0.278 0.000 1.089 190 S CB -0.142 62.956 63.200 -0.170 0.000 0.968 190 S HN 0.239 nan 8.310 nan 0.000 0.480 191 Y N 2.877 122.983 120.300 -0.323 0.000 2.335 191 Y HA 0.444 4.993 4.550 -0.001 0.000 0.338 191 Y C 1.006 176.889 175.900 -0.028 0.000 0.977 191 Y CA -0.543 57.493 58.100 -0.106 0.000 1.114 191 Y CB 1.835 40.284 38.460 -0.018 0.000 1.182 191 Y HN 0.639 nan 8.280 nan 0.000 0.463 192 T N -0.146 114.485 114.554 0.128 0.000 2.942 192 T HA 0.613 4.962 4.350 -0.001 0.000 0.289 192 T C -1.106 173.483 174.700 -0.184 0.000 1.044 192 T CA -0.818 61.281 62.100 -0.003 0.000 1.023 192 T CB 1.669 70.508 68.868 -0.048 0.000 1.123 192 T HN 0.738 nan 8.240 nan 0.000 0.512 193 c N 2.406 120.813 118.600 -0.323 0.000 2.381 193 c HA 0.623 5.192 4.570 -0.001 0.000 0.328 193 c C -0.795 173.072 174.090 -0.372 0.000 1.190 193 c CA -0.353 55.599 56.329 -0.629 0.000 1.369 193 c CB -0.120 41.996 42.510 -0.657 0.000 2.029 193 c HN 0.967 nan 8.230 nan 0.000 0.448 194 E N 3.750 123.737 120.200 -0.355 0.000 2.158 194 E HA 0.616 4.965 4.350 -0.001 0.000 0.271 194 E C -0.657 175.839 176.600 -0.174 0.000 0.911 194 E CA -0.262 56.019 56.400 -0.199 0.000 0.767 194 E CB 2.033 31.654 29.700 -0.132 0.000 1.120 194 E HN 0.801 nan 8.360 nan 0.000 0.405 195 A N 2.742 125.484 122.820 -0.130 0.000 2.340 195 A HA 0.484 4.803 4.320 -0.001 0.000 0.297 195 A C -0.475 177.068 177.584 -0.067 0.000 1.195 195 A CA -0.660 51.309 52.037 -0.113 0.000 0.769 195 A CB 1.040 19.957 19.000 -0.138 0.000 1.163 195 A HN 0.434 nan 8.150 nan 0.000 0.472 196 T N 2.987 117.514 114.554 -0.044 0.000 2.771 196 T HA 0.552 4.901 4.350 -0.001 0.000 0.281 196 T C -0.561 174.154 174.700 0.024 0.000 0.982 196 T CA -0.143 61.950 62.100 -0.012 0.000 0.978 196 T CB 0.563 69.420 68.868 -0.019 0.000 0.930 196 T HN 0.702 nan 8.240 nan 0.000 0.447 197 H N 1.648 120.668 119.070 -0.083 0.000 2.851 197 H HA 0.304 4.859 4.556 -0.001 0.000 0.372 197 H C 0.863 176.165 175.328 -0.044 0.000 1.158 197 H CA -0.727 55.268 56.048 -0.088 0.000 1.159 197 H CB 1.965 31.658 29.762 -0.115 0.000 1.757 197 H HN 0.641 nan 8.280 nan 0.000 0.546 198 K N 1.096 121.142 120.400 -0.590 0.000 2.189 198 K HA -0.181 4.138 4.320 -0.001 0.000 0.207 198 K C 1.209 177.733 176.600 -0.126 0.000 1.046 198 K CA 2.445 58.518 56.287 -0.357 0.000 0.928 198 K CB -0.027 32.207 32.500 -0.444 0.000 0.720 198 K HN 0.651 nan 8.250 nan 0.000 0.458 199 T N -2.565 112.010 114.554 0.034 0.000 3.085 199 T HA 0.032 4.381 4.350 -0.001 0.000 0.263 199 T C 0.752 175.510 174.700 0.098 0.000 1.127 199 T CA 0.265 62.458 62.100 0.156 0.000 1.103 199 T CB 0.228 69.287 68.868 0.317 0.000 0.921 199 T HN 0.089 nan 8.240 nan 0.000 0.510 200 S N 0.351 116.094 115.700 0.071 0.000 2.566 200 S HA 0.441 4.910 4.470 -0.001 0.000 0.273 200 S C 1.015 175.625 174.600 0.017 0.000 1.157 200 S CA -0.118 58.107 58.200 0.042 0.000 0.938 200 S CB 1.636 64.863 63.200 0.046 0.000 1.087 200 S HN 0.365 nan 8.310 nan 0.000 0.474 201 T N 1.351 115.909 114.554 0.007 0.000 2.701 201 T HA 0.016 4.365 4.350 -0.001 0.000 0.263 201 T C 1.039 175.737 174.700 -0.004 0.000 1.040 201 T CA 1.242 63.340 62.100 -0.003 0.000 1.147 201 T CB -0.840 68.026 68.868 -0.003 0.000 0.865 201 T HN 0.940 nan 8.240 nan 0.000 0.426 202 S N 3.584 119.284 115.700 -0.001 0.000 2.465 202 S HA 0.463 4.932 4.470 -0.001 0.000 0.279 202 S C -2.584 172.012 174.600 -0.007 0.000 1.201 202 S CA -1.646 56.551 58.200 -0.005 0.000 1.053 202 S CB 0.485 63.681 63.200 -0.005 0.000 0.953 202 S HN 0.306 nan 8.310 nan 0.000 0.488 203 P HA 0.061 nan 4.420 nan 0.000 0.266 203 P C -0.374 176.910 177.300 -0.027 0.000 1.186 203 P CA -0.265 62.822 63.100 -0.022 0.000 0.767 203 P CB 0.291 31.971 31.700 -0.034 0.000 0.820 204 I N 2.974 123.524 120.570 -0.033 0.000 2.416 204 I HA 0.124 4.293 4.170 -0.001 0.000 0.288 204 I C 0.654 176.733 176.117 -0.063 0.000 1.051 204 I CA -0.416 60.861 61.300 -0.039 0.000 1.375 204 I CB 0.687 38.667 38.000 -0.033 0.000 1.407 204 I HN 0.129 nan 8.210 nan 0.000 0.516 205 V N 4.551 124.430 119.914 -0.058 0.000 2.588 205 V HA 0.692 4.811 4.120 -0.001 0.000 0.304 205 V C -0.418 175.636 176.094 -0.066 0.000 1.042 205 V CA -0.808 61.446 62.300 -0.076 0.000 0.877 205 V CB 2.530 34.315 31.823 -0.064 0.000 0.996 205 V HN 0.592 nan 8.190 nan 0.000 0.425 206 K N 2.590 122.938 120.400 -0.086 0.000 2.468 206 K HA 0.798 5.117 4.320 -0.001 0.000 0.252 206 K C -1.011 175.565 176.600 -0.039 0.000 0.932 206 K CA -0.218 56.033 56.287 -0.060 0.000 0.794 206 K CB 2.512 34.970 32.500 -0.069 0.000 1.241 206 K HN 1.131 nan 8.250 nan 0.000 0.428 207 S N 1.546 117.254 115.700 0.015 0.000 2.556 207 S HA 0.730 5.199 4.470 -0.001 0.000 0.271 207 S C -0.814 173.884 174.600 0.163 0.000 1.135 207 S CA -1.036 57.212 58.200 0.080 0.000 0.858 207 S CB 1.263 64.472 63.200 0.014 0.000 1.114 207 S HN 0.501 nan 8.310 nan 0.000 0.468 208 F N -0.239 119.749 119.950 0.064 0.000 2.577 208 F HA 0.810 5.337 4.527 -0.001 0.000 0.318 208 F C -1.050 174.831 175.800 0.136 0.000 1.065 208 F CA -0.871 57.173 58.000 0.073 0.000 0.929 208 F CB 1.466 40.501 39.000 0.059 0.000 1.237 208 F HN 0.464 nan 8.300 nan 0.000 0.468 209 N N 2.609 121.297 118.700 -0.019 0.000 2.372 209 N HA 0.351 5.090 4.740 -0.001 0.000 0.285 209 N C 0.464 176.017 175.510 0.072 0.000 1.008 209 N CA -0.596 52.392 53.050 -0.104 0.000 0.880 209 N CB 2.297 40.764 38.487 -0.033 0.000 1.239 209 N HN 0.764 nan 8.380 nan 0.000 0.484 210 R N 1.012 121.528 120.500 0.027 0.000 2.094 210 R HA -0.098 4.241 4.340 -0.001 0.000 0.239 210 R C 0.971 177.323 176.300 0.087 0.000 1.137 210 R CA 1.656 57.836 56.100 0.134 0.000 0.943 210 R CB -0.110 30.198 30.300 0.013 0.000 0.850 210 R HN 0.599 nan 8.270 nan 0.000 0.433 211 A N 0.000 122.837 122.820 0.029 0.000 2.254 211 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 211 A CA 0.000 52.051 52.037 0.023 0.000 0.836 211 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486