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_D 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 0.000 176.278 176.300 -0.036 0.000 2.045 1 D CA 0.000 53.974 54.000 -0.044 0.000 0.868 1 D CB 0.000 40.763 40.800 -0.062 0.000 0.688 2 I N 0.447 120.996 120.570 -0.035 0.000 3.045 2 I HA 0.157 4.328 4.170 0.001 0.000 0.288 2 I C 0.122 176.217 176.117 -0.038 0.000 1.238 2 I CA -0.345 60.938 61.300 -0.028 0.000 1.396 2 I CB 0.703 38.687 38.000 -0.027 0.000 1.355 2 I HN 0.252 nan 8.210 nan 0.000 0.601 3 V N 6.512 126.412 119.914 -0.023 0.000 2.325 3 V HA 0.303 4.423 4.120 0.001 0.000 0.280 3 V C -0.025 176.062 176.094 -0.011 0.000 1.016 3 V CA -0.473 61.816 62.300 -0.018 0.000 0.818 3 V CB 1.069 32.888 31.823 -0.007 0.000 1.019 3 V HN 0.404 nan 8.190 nan 0.000 0.434 4 L N 3.994 125.203 121.223 -0.024 0.000 2.331 4 L HA 0.499 4.839 4.340 0.001 0.000 0.278 4 L C 0.463 177.341 176.870 0.013 0.000 1.106 4 L CA 0.266 55.094 54.840 -0.020 0.000 0.824 4 L CB 1.205 43.222 42.059 -0.069 0.000 1.142 4 L HN 0.518 nan 8.230 nan 0.000 0.443 5 T N 3.026 117.599 114.554 0.031 0.000 2.809 5 T HA 0.256 4.607 4.350 0.001 0.000 0.296 5 T C -0.146 174.599 174.700 0.074 0.000 1.015 5 T CA -0.703 61.429 62.100 0.052 0.000 0.954 5 T CB 1.111 70.009 68.868 0.050 0.000 0.950 5 T HN 0.409 nan 8.240 nan 0.000 0.450 6 Q N 1.488 121.344 119.800 0.093 0.000 2.454 6 Q HA 0.238 4.579 4.340 0.001 0.000 0.247 6 Q C 1.083 177.158 176.000 0.125 0.000 1.028 6 Q CA -0.077 55.803 55.803 0.129 0.000 0.910 6 Q CB 1.219 30.046 28.738 0.149 0.000 1.276 6 Q HN 0.656 nan 8.270 nan 0.000 0.489 7 S N 1.038 116.829 115.700 0.153 0.000 2.479 7 S HA 0.138 4.608 4.470 0.001 0.000 0.157 7 S C -1.924 172.736 174.600 0.101 0.000 1.101 7 S CA -0.387 57.886 58.200 0.122 0.000 1.696 7 S CB -0.664 62.615 63.200 0.132 0.000 0.580 7 S HN 0.428 nan 8.310 nan 0.000 0.407 8 P HA 0.195 nan 4.420 nan 0.000 0.257 8 P C -0.115 177.232 177.300 0.077 0.000 1.189 8 P CA 0.328 63.476 63.100 0.080 0.000 0.780 8 P CB 0.361 32.109 31.700 0.081 0.000 0.772 9 A N 4.876 127.731 122.820 0.059 0.000 1.903 9 A HA -0.135 4.185 4.320 0.001 0.000 0.219 9 A C 0.957 178.566 177.584 0.041 0.000 1.191 9 A CA 1.496 53.561 52.037 0.047 0.000 0.638 9 A CB -0.678 18.340 19.000 0.030 0.000 0.823 9 A HN 0.559 nan 8.150 nan 0.000 0.451 10 I N -2.478 118.117 120.570 0.041 0.000 3.174 10 I HA 0.615 4.786 4.170 0.001 0.000 0.313 10 I C -0.726 175.427 176.117 0.060 0.000 1.155 10 I CA -0.894 60.432 61.300 0.043 0.000 0.977 10 I CB 2.217 40.228 38.000 0.017 0.000 1.248 10 I HN 0.512 nan 8.210 nan 0.000 0.453 11 M N 0.734 120.380 119.600 0.077 0.000 2.602 11 M HA 0.372 4.853 4.480 0.001 0.000 0.267 11 M C -2.044 174.323 176.300 0.111 0.000 0.922 11 M CA -0.383 54.970 55.300 0.087 0.000 0.845 11 M CB 1.333 33.983 32.600 0.083 0.000 1.824 11 M HN 0.280 nan 8.290 nan 0.000 0.578 12 S N 1.477 117.250 115.700 0.121 0.000 2.537 12 S HA 1.015 5.486 4.470 0.001 0.000 0.301 12 S C -0.732 173.933 174.600 0.110 0.000 1.092 12 S CA -0.253 58.033 58.200 0.144 0.000 1.048 12 S CB 1.973 65.301 63.200 0.213 0.000 1.053 12 S HN 0.994 nan 8.310 nan 0.000 0.501 13 A N 1.373 124.253 122.820 0.099 0.000 2.469 13 A HA 0.913 5.233 4.320 0.001 0.000 0.299 13 A C -0.445 177.169 177.584 0.051 0.000 1.098 13 A CA -0.730 51.345 52.037 0.063 0.000 0.737 13 A CB 1.129 20.159 19.000 0.049 0.000 1.312 13 A HN 0.976 nan 8.150 nan 0.000 0.414 14 A N 0.918 123.753 122.820 0.025 0.000 2.286 14 A HA 0.749 5.070 4.320 0.001 0.000 0.286 14 A C -2.675 174.912 177.584 0.005 0.000 1.097 14 A CA -1.721 50.321 52.037 0.009 0.000 0.821 14 A CB -0.204 18.793 19.000 -0.004 0.000 1.076 14 A HN 0.477 nan 8.150 nan 0.000 0.490 15 P HA 0.361 nan 4.420 nan 0.000 0.269 15 P C 0.162 177.454 177.300 -0.013 0.000 1.263 15 P CA 1.665 64.764 63.100 -0.001 0.000 0.813 15 P CB 0.368 32.069 31.700 0.001 0.000 0.868 16 G N 2.473 111.259 108.800 -0.024 0.000 3.269 16 G HA2 0.187 4.148 3.960 0.001 0.000 0.668 16 G HA3 0.187 4.148 3.960 0.001 0.000 0.668 16 G C -1.198 173.683 174.900 -0.032 0.000 1.100 16 G CA -0.504 44.576 45.100 -0.033 0.000 0.940 16 G HN 0.715 nan 8.290 nan 0.000 0.438 17 D N 0.757 121.131 120.400 -0.044 0.000 2.720 17 D HA 0.127 4.768 4.640 0.001 0.000 0.230 17 D C -0.461 175.807 176.300 -0.054 0.000 1.057 17 D CA -0.567 53.410 54.000 -0.037 0.000 0.793 17 D CB 0.632 41.419 40.800 -0.020 0.000 2.805 17 D HN 0.568 nan 8.370 nan 0.000 0.464 18 K N 2.187 122.556 120.400 -0.053 0.000 2.276 18 K HA 0.579 4.900 4.320 0.001 0.000 0.283 18 K C -0.869 175.699 176.600 -0.054 0.000 1.044 18 K CA -0.486 55.761 56.287 -0.067 0.000 0.944 18 K CB 0.973 33.437 32.500 -0.062 0.000 1.012 18 K HN 0.234 nan 8.250 nan 0.000 0.472 19 V N 2.731 122.603 119.914 -0.071 0.000 2.735 19 V HA 0.400 4.521 4.120 0.001 0.000 0.310 19 V C -0.350 175.706 176.094 -0.064 0.000 1.061 19 V CA -0.807 61.464 62.300 -0.048 0.000 0.913 19 V CB 1.956 33.761 31.823 -0.031 0.000 1.005 19 V HN 0.900 nan 8.190 nan 0.000 0.428 20 T N 5.564 120.097 114.554 -0.035 0.000 2.900 20 T HA 0.826 5.177 4.350 0.001 0.000 0.295 20 T C -0.942 173.760 174.700 0.003 0.000 1.044 20 T CA -0.560 61.517 62.100 -0.039 0.000 0.995 20 T CB 1.318 70.172 68.868 -0.022 0.000 1.072 20 T HN 0.777 nan 8.240 nan 0.000 0.473 21 M N 1.730 121.336 119.600 0.010 0.000 2.470 21 M HA 0.665 5.145 4.480 0.001 0.000 0.285 21 M C -1.025 175.397 176.300 0.205 0.000 1.213 21 M CA -0.841 54.524 55.300 0.109 0.000 0.901 21 M CB 2.011 34.700 32.600 0.148 0.000 1.718 21 M HN 0.441 nan 8.290 nan 0.000 0.469 22 T N 0.213 114.917 114.554 0.250 0.000 2.948 22 T HA 0.579 4.930 4.350 0.001 0.000 0.285 22 T C -0.845 174.061 174.700 0.342 0.000 1.019 22 T CA -0.636 61.641 62.100 0.295 0.000 1.013 22 T CB 1.792 70.768 68.868 0.180 0.000 1.117 22 T HN 0.870 nan 8.240 nan 0.000 0.533 23 c N 3.180 121.959 118.600 0.299 0.000 3.421 23 c HA 0.453 5.024 4.570 0.001 0.000 0.194 23 c C 0.481 174.654 174.090 0.138 0.000 1.418 23 c CA -0.811 55.612 56.329 0.155 0.000 1.226 23 c CB -1.763 40.731 42.510 -0.027 0.000 1.875 23 c HN 0.965 nan 8.230 nan 0.000 0.561 24 S N 2.406 118.181 115.700 0.125 0.000 2.509 24 S HA 0.525 4.995 4.470 0.001 0.000 0.287 24 S C 0.652 175.297 174.600 0.074 0.000 1.248 24 S CA 0.401 58.664 58.200 0.105 0.000 1.089 24 S CB 0.848 64.097 63.200 0.082 0.000 0.900 24 S HN 1.265 nan 8.310 nan 0.000 0.496 25 A N 3.458 126.328 122.820 0.082 0.000 2.267 25 A HA 0.604 4.924 4.320 0.001 0.000 0.271 25 A C 1.157 178.765 177.584 0.039 0.000 1.131 25 A CA -0.196 51.870 52.037 0.048 0.000 0.818 25 A CB 0.080 19.114 19.000 0.057 0.000 1.118 25 A HN 1.606 nan 8.150 nan 0.000 0.501 26 S N -1.360 114.354 115.700 0.025 0.000 2.602 26 S HA 0.509 4.980 4.470 0.001 0.000 0.240 26 S C 0.047 174.660 174.600 0.022 0.000 0.992 26 S CA 0.472 58.685 58.200 0.021 0.000 0.971 26 S CB -0.553 62.654 63.200 0.012 0.000 0.855 26 S HN 1.940 nan 8.310 nan 0.000 0.481 27 S N 0.416 116.133 115.700 0.029 0.000 2.727 27 S HA 0.365 4.835 4.470 0.001 0.000 0.275 27 S C -0.561 174.065 174.600 0.043 0.000 0.995 27 S CA -0.042 58.176 58.200 0.031 0.000 0.893 27 S CB 0.445 63.660 63.200 0.024 0.000 1.135 27 S HN 0.927 nan 8.310 nan 0.000 0.460 28 S N 0.810 116.536 115.700 0.044 0.000 2.550 28 S HA 0.455 4.926 4.470 0.001 0.000 0.285 28 S C 0.131 174.767 174.600 0.060 0.000 1.326 28 S CA 0.684 58.918 58.200 0.057 0.000 1.037 28 S CB -0.659 62.565 63.200 0.041 0.000 0.838 28 S HN 1.925 nan 8.310 nan 0.000 0.519 29 V N 0.551 120.517 119.914 0.087 0.000 3.242 29 V HA 0.861 4.981 4.120 0.001 0.000 0.298 29 V C -0.748 175.374 176.094 0.047 0.000 1.352 29 V CA -0.906 61.415 62.300 0.036 0.000 1.052 29 V CB 1.679 33.478 31.823 -0.040 0.000 1.101 29 V HN 0.835 nan 8.190 nan 0.000 0.446 30 S N 0.652 116.334 115.700 -0.029 0.000 2.668 30 S HA 0.737 5.208 4.470 0.001 0.000 0.277 30 S C -1.072 173.496 174.600 -0.054 0.000 1.170 30 S CA -0.463 57.687 58.200 -0.084 0.000 0.994 30 S CB 0.714 63.863 63.200 -0.085 0.000 1.051 30 S HN 1.306 nan 8.310 nan 0.000 0.484 31 Y N 0.769 121.066 120.300 -0.005 0.000 3.380 31 Y HA -0.229 4.322 4.550 0.001 0.000 0.211 31 Y C 0.639 176.275 175.900 -0.439 0.000 1.394 31 Y CA 0.082 58.126 58.100 -0.093 0.000 1.479 31 Y CB -1.792 36.651 38.460 -0.028 0.000 1.483 31 Y HN 0.775 nan 8.280 nan 0.000 0.566 32 I N -1.110 119.151 120.570 -0.516 0.000 3.045 32 I HA 0.149 4.320 4.170 0.001 0.000 0.288 32 I C 0.821 176.636 176.117 -0.504 0.000 1.238 32 I CA 0.061 61.005 61.300 -0.594 0.000 1.396 32 I CB 0.568 38.112 38.000 -0.760 0.000 1.355 32 I HN 0.170 nan 8.210 nan 0.000 0.601 33 H N 2.213 121.219 119.070 -0.106 0.000 2.710 33 H HA 0.462 5.019 4.556 0.001 0.000 0.361 33 H C -1.545 173.655 175.328 -0.213 0.000 1.175 33 H CA -0.401 55.646 56.048 -0.002 0.000 1.206 33 H CB 1.356 31.122 29.762 0.006 0.000 1.750 33 H HN 0.652 nan 8.280 nan 0.000 0.553 34 W N 0.591 121.906 121.300 0.025 0.000 2.819 34 W HA 0.423 5.084 4.660 0.002 0.000 0.337 34 W C -1.194 175.264 176.519 -0.101 0.000 1.077 34 W CA -0.544 56.860 57.345 0.100 0.000 1.226 34 W CB 0.980 30.542 29.460 0.171 0.000 1.419 34 W HN 0.371 nan 8.180 nan 0.000 0.502 35 Y N 0.904 121.510 120.300 0.510 0.000 2.462 35 Y HA 0.391 4.941 4.550 0.001 0.000 0.346 35 Y C -0.013 175.972 175.900 0.142 0.000 0.976 35 Y CA -1.458 56.840 58.100 0.329 0.000 1.044 35 Y CB 2.141 40.785 38.460 0.307 0.000 1.230 35 Y HN 0.369 nan 8.280 nan 0.000 0.455 36 Q N 2.795 122.572 119.800 -0.037 0.000 2.282 36 Q HA 0.456 4.797 4.340 0.001 0.000 0.260 36 Q C -1.397 174.407 176.000 -0.328 0.000 0.964 36 Q CA -0.820 54.684 55.803 -0.497 0.000 0.880 36 Q CB 1.758 29.849 28.738 -1.078 0.000 1.286 36 Q HN 0.800 nan 8.270 nan 0.000 0.445 37 Q N 3.560 123.138 119.800 -0.369 0.000 2.350 37 Q HA 0.301 4.642 4.340 0.001 0.000 0.255 37 Q C -1.524 174.358 176.000 -0.197 0.000 0.951 37 Q CA -0.491 55.197 55.803 -0.191 0.000 0.751 37 Q CB 1.358 30.077 28.738 -0.032 0.000 1.296 37 Q HN 0.564 nan 8.270 nan 0.000 0.453 38 K N 1.730 122.037 120.400 -0.154 0.000 2.205 38 K HA 0.293 4.613 4.320 0.001 0.000 0.279 38 K C -0.226 176.337 176.600 -0.062 0.000 1.027 38 K CA -0.367 55.856 56.287 -0.107 0.000 0.932 38 K CB 1.225 33.675 32.500 -0.082 0.000 1.032 38 K HN 0.559 nan 8.250 nan 0.000 0.466 39 S N 1.292 116.966 115.700 -0.045 0.000 2.810 39 S HA -0.031 4.440 4.470 0.001 0.000 0.329 39 S C 1.350 175.938 174.600 -0.019 0.000 1.231 39 S CA 1.074 59.261 58.200 -0.022 0.000 1.042 39 S CB -0.040 63.156 63.200 -0.006 0.000 0.756 39 S HN 0.970 nan 8.310 nan 0.000 0.504 40 G N 2.338 111.128 108.800 -0.017 0.000 2.205 40 G HA2 -0.264 3.696 3.960 0.001 0.000 0.261 40 G HA3 -0.264 3.696 3.960 0.001 0.000 0.261 40 G C 0.245 175.133 174.900 -0.019 0.000 0.980 40 G CA 0.470 45.560 45.100 -0.015 0.000 0.632 40 G HN 0.964 nan 8.290 nan 0.000 0.533 41 T N 0.014 114.552 114.554 -0.026 0.000 2.907 41 T HA 0.612 4.963 4.350 0.001 0.000 0.292 41 T C 0.449 175.130 174.700 -0.031 0.000 1.043 41 T CA 0.586 62.671 62.100 -0.025 0.000 1.003 41 T CB 1.372 70.228 68.868 -0.022 0.000 1.084 41 T HN 0.451 nan 8.240 nan 0.000 0.483 42 S N 4.747 120.432 115.700 -0.024 0.000 2.552 42 S HA 0.234 4.704 4.470 0.001 0.000 0.289 42 S C -2.217 172.372 174.600 -0.017 0.000 1.304 42 S CA -0.570 57.614 58.200 -0.025 0.000 1.063 42 S CB 0.179 63.370 63.200 -0.015 0.000 0.848 42 S HN 0.596 nan 8.310 nan 0.000 0.499 43 P HA 0.032 nan 4.420 nan 0.000 0.266 43 P C -0.361 176.994 177.300 0.092 0.000 1.186 43 P CA 0.308 63.425 63.100 0.028 0.000 0.767 43 P CB 0.409 32.106 31.700 -0.006 0.000 0.820 44 K N 2.431 122.899 120.400 0.114 0.000 2.316 44 K HA 0.334 4.654 4.320 0.001 0.000 0.251 44 K C -0.147 176.650 176.600 0.328 0.000 0.934 44 K CA -0.872 55.512 56.287 0.162 0.000 0.802 44 K CB 2.310 34.791 32.500 -0.032 0.000 1.171 44 K HN 0.353 nan 8.250 nan 0.000 0.426 45 R N 2.770 123.494 120.500 0.373 0.000 2.272 45 R HA 0.081 4.422 4.340 0.001 0.000 0.334 45 R C 0.271 176.830 176.300 0.432 0.000 1.117 45 R CA 0.017 56.271 56.100 0.256 0.000 0.966 45 R CB 0.281 30.712 30.300 0.219 0.000 1.049 45 R HN 0.686 nan 8.270 nan 0.000 0.477 46 W N 3.553 124.849 121.300 -0.007 0.000 2.632 46 W HA 0.067 4.728 4.660 0.001 0.000 0.297 46 W C 0.324 176.842 176.519 -0.003 0.000 1.033 46 W CA -0.486 56.838 57.345 -0.035 0.000 1.460 46 W CB 0.065 29.462 29.460 -0.103 0.000 1.286 46 W HN 0.329 nan 8.180 nan 0.000 0.478 47 I N 1.091 121.832 120.570 0.284 0.000 2.634 47 I HA -0.013 4.158 4.170 0.001 0.000 0.284 47 I C -0.455 175.864 176.117 0.337 0.000 1.124 47 I CA 0.250 61.652 61.300 0.170 0.000 1.417 47 I CB 0.001 38.072 38.000 0.119 0.000 1.396 47 I HN 0.006 nan 8.210 nan 0.000 0.571 48 Y N 3.111 123.542 120.300 0.218 0.000 2.470 48 Y HA 0.511 5.062 4.550 0.002 0.000 0.341 48 Y C -0.600 175.450 175.900 0.249 0.000 1.021 48 Y CA -2.414 55.882 58.100 0.327 0.000 1.025 48 Y CB 1.210 39.824 38.460 0.256 0.000 1.266 48 Y HN 0.620 nan 8.280 nan 0.000 0.448 49 D N 3.334 124.027 120.400 0.488 0.000 2.739 49 D HA -0.177 4.464 4.640 0.001 0.000 0.240 49 D C 0.708 177.214 176.300 0.345 0.000 1.114 49 D CA 1.684 55.873 54.000 0.316 0.000 0.695 49 D CB -1.304 39.698 40.800 0.337 0.000 1.078 49 D HN 1.022 nan 8.370 nan 0.000 0.434 50 T N -3.010 111.713 114.554 0.281 0.000 12.209 50 T HA -0.365 3.986 4.350 0.001 0.000 0.417 50 T C 1.327 176.200 174.700 0.287 0.000 1.458 50 T CA 3.512 65.835 62.100 0.372 0.000 2.409 50 T CB -1.284 67.858 68.868 0.456 0.000 2.842 50 T HN 0.630 nan 8.240 nan 0.000 0.841 51 S N -0.087 115.719 115.700 0.178 0.000 2.882 51 S HA 0.291 4.761 4.470 0.001 0.000 0.258 51 S C 0.226 174.786 174.600 -0.067 0.000 1.081 51 S CA -0.389 57.846 58.200 0.058 0.000 0.886 51 S CB 0.253 63.487 63.200 0.058 0.000 0.855 51 S HN 0.522 nan 8.310 nan 0.000 0.467 52 K N 2.256 122.567 120.400 -0.148 0.000 2.405 52 K HA 0.136 4.457 4.320 0.001 0.000 0.273 52 K C -0.279 175.966 176.600 -0.591 0.000 1.116 52 K CA 0.098 56.141 56.287 -0.406 0.000 1.155 52 K CB -0.014 32.133 32.500 -0.588 0.000 0.858 52 K HN 0.396 nan 8.250 nan 0.000 0.477 53 L N 2.008 123.007 121.223 -0.372 0.000 2.474 53 L HA 0.048 4.388 4.340 0.001 0.000 0.259 53 L C 0.755 177.429 176.870 -0.326 0.000 1.232 53 L CA 0.258 54.917 54.840 -0.301 0.000 0.821 53 L CB 0.685 42.613 42.059 -0.219 0.000 1.108 53 L HN 0.588 nan 8.230 nan 0.000 0.495 54 T N 0.322 114.773 114.554 -0.171 0.000 2.875 54 T HA 0.064 4.415 4.350 0.001 0.000 0.284 54 T C 0.038 174.719 174.700 -0.031 0.000 0.995 54 T CA -0.435 61.680 62.100 0.025 0.000 1.060 54 T CB 1.424 70.387 68.868 0.159 0.000 0.967 54 T HN 0.595 nan 8.240 nan 0.000 0.476 55 S N 1.849 117.581 115.700 0.053 0.000 3.106 55 S HA 0.253 4.723 4.470 0.001 0.000 0.363 55 S C 1.526 176.120 174.600 -0.009 0.000 1.191 55 S CA 1.039 59.252 58.200 0.023 0.000 1.191 55 S CB -1.172 62.065 63.200 0.060 0.000 0.884 55 S HN 1.223 nan 8.310 nan 0.000 0.526 56 G N 3.107 111.876 108.800 -0.052 0.000 2.238 56 G HA2 -0.234 3.727 3.960 0.001 0.000 0.217 56 G HA3 -0.234 3.727 3.960 0.001 0.000 0.217 56 G C 0.112 174.915 174.900 -0.161 0.000 0.996 56 G CA -0.216 44.847 45.100 -0.061 0.000 0.632 56 G HN 1.086 nan 8.290 nan 0.000 0.503 57 V N 3.652 123.381 119.914 -0.309 0.000 2.763 57 V HA 0.373 4.493 4.120 0.001 0.000 0.306 57 V C -0.965 174.946 176.094 -0.305 0.000 1.059 57 V CA -0.509 61.429 62.300 -0.604 0.000 1.138 57 V CB 0.723 32.028 31.823 -0.865 0.000 0.940 57 V HN 0.370 nan 8.190 nan 0.000 0.489 58 P HA 0.104 nan 4.420 nan 0.000 0.271 58 P C 0.967 178.284 177.300 0.028 0.000 1.233 58 P CA -0.134 62.969 63.100 0.006 0.000 0.764 58 P CB 1.171 32.953 31.700 0.138 0.000 0.825 59 V N 3.062 122.952 119.914 -0.039 0.000 2.613 59 V HA -0.333 3.787 4.120 0.001 0.000 0.259 59 V C 2.288 178.322 176.094 -0.100 0.000 1.099 59 V CA 2.033 64.297 62.300 -0.060 0.000 1.115 59 V CB -1.773 30.013 31.823 -0.060 0.000 0.686 59 V HN 0.580 nan 8.190 nan 0.000 0.481 60 R N -0.189 120.208 120.500 -0.173 0.000 2.193 60 R HA 0.001 4.342 4.340 0.001 0.000 0.229 60 R C 0.694 176.745 176.300 -0.414 0.000 1.110 60 R CA 0.747 56.665 56.100 -0.304 0.000 0.988 60 R CB -0.690 29.376 30.300 -0.391 0.000 0.871 60 R HN 0.501 nan 8.270 nan 0.000 0.458 61 F N 1.936 121.803 119.950 -0.139 0.000 2.382 61 F HA 0.229 4.757 4.527 0.002 0.000 0.331 61 F C 0.629 176.323 175.800 -0.176 0.000 1.121 61 F CA 0.058 57.955 58.000 -0.173 0.000 1.183 61 F CB 1.350 40.214 39.000 -0.227 0.000 1.207 61 F HN 0.069 nan 8.300 nan 0.000 0.555 62 S N 0.309 116.014 115.700 0.008 0.000 2.556 62 S HA 0.769 5.240 4.470 0.001 0.000 0.280 62 S C -0.895 173.638 174.600 -0.112 0.000 1.141 62 S CA -0.889 57.276 58.200 -0.058 0.000 0.883 62 S CB 1.309 64.466 63.200 -0.073 0.000 1.103 62 S HN 1.055 nan 8.310 nan 0.000 0.453 63 G N 0.481 109.220 108.800 -0.101 0.000 2.719 63 G HA2 0.784 4.744 3.960 0.001 0.000 0.298 63 G HA3 0.784 4.744 3.960 0.001 0.000 0.298 63 G C -0.729 174.190 174.900 0.031 0.000 1.411 63 G CA -0.175 44.847 45.100 -0.129 0.000 0.991 63 G HN 1.604 nan 8.290 nan 0.000 0.509 64 S N -0.027 115.724 115.700 0.085 0.000 2.790 64 S HA 0.992 5.462 4.470 0.001 0.000 0.292 64 S C 0.121 174.784 174.600 0.104 0.000 1.197 64 S CA 0.128 58.392 58.200 0.108 0.000 0.851 64 S CB 1.607 64.818 63.200 0.017 0.000 1.217 64 S HN 2.630 nan 8.310 nan 0.000 0.526 65 G N -0.314 108.410 108.800 -0.127 0.000 2.347 65 G HA2 0.502 4.463 3.960 0.001 0.000 0.341 65 G HA3 0.502 4.463 3.960 0.001 0.000 0.341 65 G C -0.578 173.765 174.900 -0.928 0.000 1.287 65 G CA 0.409 45.209 45.100 -0.501 0.000 0.984 65 G HN 2.409 nan 8.290 nan 0.000 0.526 66 S N -2.561 112.410 115.700 -1.214 0.000 2.663 66 S HA 0.808 5.279 4.470 0.001 0.000 0.264 66 S C 1.427 175.779 174.600 -0.414 0.000 1.112 66 S CA 0.710 58.437 58.200 -0.789 0.000 0.823 66 S CB 0.892 63.889 63.200 -0.338 0.000 1.111 66 S HN 2.942 nan 8.310 nan 0.000 0.476 67 G N 1.321 110.048 108.800 -0.122 0.000 3.133 67 G HA2 -0.383 3.578 3.960 0.001 0.000 0.357 67 G HA3 -0.383 3.578 3.960 0.001 0.000 0.357 67 G C 0.883 175.830 174.900 0.079 0.000 1.229 67 G CA 1.819 46.911 45.100 -0.013 0.000 1.018 67 G HN 1.779 nan 8.290 nan 0.000 0.635 68 T N -0.632 113.947 114.554 0.043 0.000 2.975 68 T HA 0.510 4.861 4.350 0.001 0.000 0.261 68 T C 0.515 175.298 174.700 0.138 0.000 0.984 68 T CA 1.120 63.281 62.100 0.103 0.000 0.911 68 T CB 0.514 69.415 68.868 0.056 0.000 1.127 68 T HN 0.867 nan 8.240 nan 0.000 0.514 69 S N 1.047 116.782 115.700 0.058 0.000 2.552 69 S HA 0.713 5.184 4.470 0.001 0.000 0.314 69 S C -1.708 172.910 174.600 0.030 0.000 1.099 69 S CA -0.545 57.711 58.200 0.093 0.000 1.070 69 S CB 0.525 63.747 63.200 0.037 0.000 0.998 69 S HN 0.224 nan 8.310 nan 0.000 0.474 70 Y N 1.809 122.185 120.300 0.126 0.000 2.562 70 Y HA 0.719 5.270 4.550 0.001 0.000 0.343 70 Y C 0.441 176.538 175.900 0.329 0.000 1.025 70 Y CA -0.507 57.720 58.100 0.211 0.000 1.082 70 Y CB 2.399 41.007 38.460 0.247 0.000 1.264 70 Y HN 0.792 nan 8.280 nan 0.000 0.478 71 S N 1.228 117.217 115.700 0.482 0.000 2.550 71 S HA 0.713 5.184 4.470 0.001 0.000 0.270 71 S C -2.086 172.450 174.600 -0.107 0.000 1.145 71 S CA -0.821 57.549 58.200 0.283 0.000 0.852 71 S CB 1.952 65.227 63.200 0.124 0.000 1.119 71 S HN 0.573 nan 8.310 nan 0.000 0.465 72 L N 1.256 122.152 121.223 -0.543 0.000 2.334 72 L HA 0.881 5.221 4.340 0.001 0.000 0.276 72 L C -0.694 175.955 176.870 -0.369 0.000 1.014 72 L CA 0.367 54.708 54.840 -0.830 0.000 0.815 72 L CB 2.004 43.181 42.059 -1.470 0.000 1.268 72 L HN 0.987 nan 8.230 nan 0.000 0.428 73 T N 5.308 119.708 114.554 -0.257 0.000 2.912 73 T HA 0.587 4.938 4.350 0.001 0.000 0.299 73 T C -0.693 173.902 174.700 -0.173 0.000 1.052 73 T CA -0.202 61.798 62.100 -0.167 0.000 0.996 73 T CB 1.254 70.045 68.868 -0.128 0.000 1.070 73 T HN 0.423 nan 8.240 nan 0.000 0.465 74 I N 3.291 123.730 120.570 -0.218 0.000 2.390 74 I HA 0.298 4.468 4.170 0.001 0.000 0.283 74 I C 0.003 175.956 176.117 -0.273 0.000 1.016 74 I CA -0.797 60.268 61.300 -0.393 0.000 1.151 74 I CB 1.075 38.851 38.000 -0.374 0.000 1.293 74 I HN 0.438 nan 8.210 nan 0.000 0.458 75 N N 5.005 123.543 118.700 -0.270 0.000 2.466 75 N HA 0.022 4.762 4.740 0.001 0.000 0.263 75 N C -0.108 175.297 175.510 -0.176 0.000 1.178 75 N CA 0.792 53.736 53.050 -0.178 0.000 0.983 75 N CB 0.043 38.441 38.487 -0.148 0.000 1.331 75 N HN 0.643 nan 8.380 nan 0.000 0.500 76 T N 2.707 117.177 114.554 -0.141 0.000 2.340 76 T HA -0.213 4.137 4.350 0.001 0.000 0.534 76 T C -0.389 174.223 174.700 -0.148 0.000 0.845 76 T CA 0.036 62.068 62.100 -0.113 0.000 2.838 76 T CB -1.126 67.689 68.868 -0.089 0.000 1.755 76 T HN 0.566 nan 8.240 nan 0.000 0.500 77 M N 5.220 124.746 119.600 -0.122 0.000 2.144 77 M HA 0.481 4.962 4.480 0.001 0.000 0.356 77 M C 0.425 176.706 176.300 -0.032 0.000 1.217 77 M CA -0.373 54.860 55.300 -0.111 0.000 1.087 77 M CB 1.094 33.655 32.600 -0.065 0.000 1.609 77 M HN 0.561 nan 8.290 nan 0.000 0.467 78 E N 4.196 124.392 120.200 -0.006 0.000 4.138 78 E HA 0.455 4.806 4.350 0.001 0.000 0.369 78 E C 0.767 177.408 176.600 0.069 0.000 0.995 78 E CA 0.107 56.524 56.400 0.028 0.000 2.264 78 E CB -0.317 29.403 29.700 0.034 0.000 1.876 78 E HN 0.790 nan 8.360 nan 0.000 0.697 79 A N 0.372 123.237 122.820 0.076 0.000 1.887 79 A HA -0.080 4.241 4.320 0.001 0.000 0.210 79 A C 1.460 179.116 177.584 0.120 0.000 1.221 79 A CA 0.923 53.011 52.037 0.085 0.000 0.635 79 A CB -0.723 18.312 19.000 0.059 0.000 0.881 79 A HN 0.572 nan 8.150 nan 0.000 0.456 80 E N 0.175 120.455 120.200 0.132 0.000 2.401 80 E HA -0.072 4.278 4.350 0.001 0.000 0.203 80 E C -0.473 176.291 176.600 0.274 0.000 1.229 80 E CA 0.759 57.261 56.400 0.171 0.000 1.000 80 E CB -0.216 29.586 29.700 0.169 0.000 1.052 80 E HN 0.467 nan 8.360 nan 0.000 0.497 81 D N 0.394 120.965 120.400 0.284 0.000 2.502 81 D HA 0.100 4.741 4.640 0.001 0.000 0.232 81 D C 0.194 176.719 176.300 0.374 0.000 1.137 81 D CA 0.013 54.287 54.000 0.457 0.000 0.827 81 D CB 0.529 41.576 40.800 0.412 0.000 1.141 81 D HN 0.288 nan 8.370 nan 0.000 0.517 82 A N 1.068 124.017 122.820 0.215 0.000 2.473 82 A HA 0.561 4.881 4.320 0.001 0.000 0.282 82 A C 0.477 178.094 177.584 0.055 0.000 1.163 82 A CA 0.587 52.713 52.037 0.149 0.000 0.827 82 A CB -0.060 19.003 19.000 0.105 0.000 1.098 82 A HN 0.217 nan 8.150 nan 0.000 0.515 83 A N 2.213 125.020 122.820 -0.020 0.000 5.519 83 A HA 0.864 5.185 4.320 0.001 0.000 0.158 83 A C -0.197 177.189 177.584 -0.330 0.000 0.860 83 A CA -0.016 51.880 52.037 -0.235 0.000 1.134 83 A CB 0.374 19.106 19.000 -0.446 0.000 2.248 83 A HN 0.867 nan 8.150 nan 0.000 1.056 84 T N 0.611 114.799 114.554 -0.609 0.000 3.109 84 T HA 0.585 4.936 4.350 0.001 0.000 0.311 84 T C -2.051 172.161 174.700 -0.813 0.000 1.011 84 T CA 0.032 61.801 62.100 -0.552 0.000 1.026 84 T CB 0.511 69.136 68.868 -0.404 0.000 1.047 84 T HN 0.371 nan 8.240 nan 0.000 0.448 85 Y N 2.153 122.340 120.300 -0.189 0.000 2.328 85 Y HA 0.567 5.118 4.550 0.001 0.000 0.337 85 Y C -0.279 175.583 175.900 -0.064 0.000 1.008 85 Y CA -0.910 57.177 58.100 -0.021 0.000 1.129 85 Y CB 0.957 39.543 38.460 0.210 0.000 1.185 85 Y HN 0.589 nan 8.280 nan 0.000 0.476 86 Y N 2.183 122.711 120.300 0.379 0.000 2.352 86 Y HA 0.499 5.050 4.550 0.002 0.000 0.339 86 Y C 0.124 176.168 175.900 0.240 0.000 0.992 86 Y CA -1.202 57.068 58.100 0.285 0.000 1.100 86 Y CB 1.300 39.915 38.460 0.260 0.000 1.192 86 Y HN 0.715 nan 8.280 nan 0.000 0.458 87 c N 2.458 121.095 118.600 0.062 0.000 2.366 87 c HA 0.739 5.310 4.570 0.001 0.000 0.345 87 c C -0.499 173.502 174.090 -0.148 0.000 1.209 87 c CA -0.638 55.422 56.329 -0.449 0.000 2.050 87 c CB 1.149 43.018 42.510 -1.068 0.000 2.359 87 c HN 0.859 nan 8.230 nan 0.000 0.527 88 Q N 1.568 121.257 119.800 -0.184 0.000 2.456 88 Q HA 0.660 5.001 4.340 0.001 0.000 0.283 88 Q C -1.581 174.300 176.000 -0.199 0.000 1.084 88 Q CA -0.132 55.490 55.803 -0.301 0.000 0.801 88 Q CB 2.582 31.119 28.738 -0.335 0.000 1.434 88 Q HN 1.012 nan 8.270 nan 0.000 0.419 89 Q N 0.862 120.532 119.800 -0.218 0.000 2.416 89 Q HA 0.544 4.884 4.340 0.001 0.000 0.281 89 Q C -1.601 174.436 176.000 0.061 0.000 1.067 89 Q CA -0.626 55.129 55.803 -0.080 0.000 0.809 89 Q CB 1.482 30.128 28.738 -0.153 0.000 1.418 89 Q HN 0.674 nan 8.270 nan 0.000 0.411 90 W N 2.241 123.530 121.300 -0.019 0.000 0.665 90 W HA 0.295 4.955 4.660 -0.001 0.000 0.285 90 W C -0.248 176.305 176.519 0.056 0.000 0.823 90 W CA -0.139 57.218 57.345 0.019 0.000 1.519 90 W CB 0.642 30.133 29.460 0.051 0.000 1.134 90 W HN 0.921 nan 8.180 nan 0.000 0.476 91 S N -0.299 115.564 115.700 0.271 0.000 2.478 91 S HA 0.155 4.626 4.470 0.001 0.000 0.222 91 S C 0.641 175.349 174.600 0.180 0.000 1.008 91 S CA 0.829 59.133 58.200 0.174 0.000 0.928 91 S CB 0.081 63.343 63.200 0.104 0.000 0.781 91 S HN 0.200 nan 8.310 nan 0.000 0.518 92 S N 0.494 116.332 115.700 0.231 0.000 2.668 92 S HA 0.443 4.914 4.470 0.001 0.000 0.277 92 S C -0.989 173.774 174.600 0.271 0.000 1.170 92 S CA -0.793 57.536 58.200 0.214 0.000 0.994 92 S CB 0.617 63.890 63.200 0.122 0.000 1.051 92 S HN 0.325 nan 8.310 nan 0.000 0.484 93 H N 4.118 123.317 119.070 0.214 0.000 3.038 93 H HA 0.364 4.920 4.556 0.001 0.000 0.338 93 H C -1.832 173.531 175.328 0.058 0.000 1.041 93 H CA 0.319 56.479 56.048 0.186 0.000 1.394 93 H CB 0.607 30.487 29.762 0.196 0.000 1.357 93 H HN 0.556 nan 8.280 nan 0.000 0.600 94 P HA 0.135 nan 4.420 nan 0.000 0.283 94 P C -1.063 175.897 177.300 -0.567 0.000 1.271 94 P CA -0.938 61.669 63.100 -0.822 0.000 0.841 94 P CB 1.189 32.509 31.700 -0.635 0.000 1.122 95 Q N 0.364 119.622 119.800 -0.904 0.000 2.432 95 Q HA 0.364 4.705 4.340 0.001 0.000 0.264 95 Q C -0.066 175.611 176.000 -0.539 0.000 1.035 95 Q CA -0.063 55.194 55.803 -0.911 0.000 0.908 95 Q CB -0.226 27.593 28.738 -1.531 0.000 1.280 95 Q HN 0.584 nan 8.270 nan 0.000 0.455 96 T N -0.934 113.343 114.554 -0.462 0.000 2.883 96 T HA 0.701 5.051 4.350 0.001 0.000 0.301 96 T C -1.168 173.266 174.700 -0.442 0.000 1.158 96 T CA -0.744 61.171 62.100 -0.309 0.000 1.007 96 T CB 1.065 69.827 68.868 -0.176 0.000 1.186 96 T HN 0.467 nan 8.240 nan 0.000 0.499 97 F N 0.002 119.853 119.950 -0.166 0.000 2.579 97 F HA 0.758 5.285 4.527 0.000 0.000 0.324 97 F C 1.103 176.852 175.800 -0.085 0.000 1.058 97 F CA -0.539 57.377 58.000 -0.140 0.000 0.944 97 F CB 2.156 41.016 39.000 -0.233 0.000 1.245 97 F HN 1.020 nan 8.300 nan 0.000 0.477 98 G N -0.267 108.648 108.800 0.191 0.000 2.522 98 G HA2 0.414 4.374 3.960 0.001 0.000 0.304 98 G HA3 0.414 4.374 3.960 0.001 0.000 0.304 98 G C 0.878 175.922 174.900 0.239 0.000 1.210 98 G CA -0.329 44.864 45.100 0.156 0.000 0.960 98 G HN 0.918 nan 8.290 nan 0.000 0.497 99 G N -1.159 107.748 108.800 0.179 0.000 2.498 99 G HA2 0.414 4.375 3.960 0.001 0.000 0.219 99 G HA3 0.414 4.375 3.960 0.001 0.000 0.219 99 G C 1.082 176.153 174.900 0.286 0.000 1.119 99 G CA 1.060 46.272 45.100 0.187 0.000 0.766 99 G HN 2.022 nan 8.290 nan 0.000 0.552 100 G N -1.848 107.127 108.800 0.291 0.000 2.722 100 G HA2 0.075 4.035 3.960 0.001 0.000 0.686 100 G HA3 0.075 4.035 3.960 0.001 0.000 0.686 100 G C -0.458 174.429 174.900 -0.023 0.000 1.282 100 G CA -0.285 44.807 45.100 -0.014 0.000 0.817 100 G HN 0.613 nan 8.290 nan 0.000 0.605 101 T N 1.772 116.304 114.554 -0.037 0.000 2.792 101 T HA 0.515 4.866 4.350 0.001 0.000 0.280 101 T C 0.337 175.052 174.700 0.026 0.000 0.990 101 T CA -0.538 61.602 62.100 0.066 0.000 0.960 101 T CB 1.580 70.565 68.868 0.195 0.000 0.939 101 T HN 0.667 nan 8.240 nan 0.000 0.439 102 K N 3.501 123.918 120.400 0.027 0.000 2.150 102 K HA 0.294 4.615 4.320 0.001 0.000 0.261 102 K C -0.370 176.280 176.600 0.083 0.000 1.127 102 K CA -0.787 55.511 56.287 0.018 0.000 0.989 102 K CB -0.522 31.985 32.500 0.011 0.000 1.475 102 K HN 0.380 nan 8.250 nan 0.000 0.391 103 L N 4.120 125.420 121.223 0.129 0.000 2.448 103 L HA 0.181 4.521 4.340 0.001 0.000 0.278 103 L C -0.542 176.418 176.870 0.151 0.000 1.201 103 L CA 0.679 55.632 54.840 0.189 0.000 1.036 103 L CB -0.399 41.873 42.059 0.354 0.000 1.325 103 L HN 0.540 nan 8.230 nan 0.000 0.441 104 E N 3.840 124.125 120.200 0.143 0.000 2.277 104 E HA 0.328 4.679 4.350 0.001 0.000 0.274 104 E C -0.335 176.372 176.600 0.178 0.000 1.022 104 E CA -0.750 55.748 56.400 0.163 0.000 0.853 104 E CB 1.791 31.611 29.700 0.200 0.000 1.086 104 E HN 0.521 nan 8.360 nan 0.000 0.397 105 I N 2.856 123.532 120.570 0.176 0.000 2.519 105 I HA 0.100 4.271 4.170 0.001 0.000 0.287 105 I C -0.108 176.157 176.117 0.247 0.000 1.047 105 I CA -0.155 61.244 61.300 0.165 0.000 1.381 105 I CB 0.550 38.618 38.000 0.114 0.000 1.417 105 I HN 0.297 nan 8.210 nan 0.000 0.540 106 L N 7.559 128.876 121.223 0.157 0.000 2.296 106 L HA 0.553 4.894 4.340 0.001 0.000 0.286 106 L C -0.150 176.650 176.870 -0.116 0.000 1.023 106 L CA -0.239 54.662 54.840 0.101 0.000 0.812 106 L CB 1.083 43.197 42.059 0.091 0.000 1.223 106 L HN 0.702 nan 8.230 nan 0.000 0.421 107 R N 3.460 123.687 120.500 -0.456 0.000 3.006 107 R HA 0.663 5.004 4.340 0.001 0.000 0.261 107 R C -1.288 174.696 176.300 -0.526 0.000 1.113 107 R CA -0.337 55.535 56.100 -0.380 0.000 0.973 107 R CB 1.289 31.460 30.300 -0.215 0.000 1.341 107 R HN 0.613 nan 8.270 nan 0.000 0.437 108 A N 1.478 124.136 122.820 -0.271 0.000 2.498 108 A HA 0.170 4.490 4.320 0.001 0.000 0.239 108 A C -0.602 176.908 177.584 -0.123 0.000 1.068 108 A CA 0.094 52.033 52.037 -0.164 0.000 0.766 108 A CB -0.126 18.833 19.000 -0.068 0.000 1.003 108 A HN 0.633 nan 8.150 nan 0.000 0.497 109 D N 0.160 120.552 120.400 -0.014 0.000 2.443 109 D HA 0.420 5.061 4.640 0.001 0.000 0.234 109 D C 0.220 176.631 176.300 0.185 0.000 1.172 109 D CA 1.834 55.926 54.000 0.154 0.000 0.878 109 D CB 0.593 41.484 40.800 0.151 0.000 1.204 109 D HN 0.831 nan 8.370 nan 0.000 0.453 110 A N 0.653 123.652 122.820 0.299 0.000 2.488 110 A HA 0.701 5.022 4.320 0.001 0.000 0.298 110 A C -0.863 176.835 177.584 0.190 0.000 1.044 110 A CA -0.595 51.575 52.037 0.223 0.000 0.693 110 A CB 1.521 20.656 19.000 0.225 0.000 1.272 110 A HN 0.546 nan 8.150 nan 0.000 0.402 111 A N 3.708 126.599 122.820 0.119 0.000 2.366 111 A HA 0.719 5.040 4.320 0.001 0.000 0.272 111 A C -2.234 175.382 177.584 0.053 0.000 1.135 111 A CA -1.419 50.656 52.037 0.063 0.000 0.804 111 A CB -0.294 18.746 19.000 0.066 0.000 1.064 111 A HN 0.593 nan 8.150 nan 0.000 0.499 112 P HA 0.135 nan 4.420 nan 0.000 0.271 112 P C -0.448 176.902 177.300 0.083 0.000 1.216 112 P CA 0.199 63.368 63.100 0.116 0.000 0.776 112 P CB 0.598 32.315 31.700 0.028 0.000 0.881 113 T N 2.009 116.622 114.554 0.098 0.000 3.262 113 T HA 0.220 4.570 4.350 0.001 0.000 0.374 113 T C 0.397 175.148 174.700 0.085 0.000 1.504 113 T CA -0.441 61.699 62.100 0.066 0.000 1.158 113 T CB -0.314 68.582 68.868 0.046 0.000 1.157 113 T HN 0.108 nan 8.240 nan 0.000 0.644 114 V N 3.192 123.146 119.914 0.067 0.000 2.599 114 V HA 0.206 4.326 4.120 0.001 0.000 0.300 114 V C 0.471 176.612 176.094 0.078 0.000 1.034 114 V CA 0.207 62.549 62.300 0.070 0.000 1.115 114 V CB 0.585 32.414 31.823 0.009 0.000 0.934 114 V HN 0.829 nan 8.190 nan 0.000 0.485 115 S N 5.843 121.639 115.700 0.159 0.000 2.733 115 S HA 0.557 5.028 4.470 0.001 0.000 0.294 115 S C -0.550 174.188 174.600 0.229 0.000 1.149 115 S CA -0.393 57.882 58.200 0.124 0.000 1.034 115 S CB 1.504 64.846 63.200 0.237 0.000 1.015 115 S HN 0.682 nan 8.310 nan 0.000 0.486 116 I N 3.759 124.368 120.570 0.066 0.000 2.354 116 I HA 0.625 4.796 4.170 0.001 0.000 0.292 116 I C -1.824 174.456 176.117 0.272 0.000 0.989 116 I CA -0.924 60.538 61.300 0.269 0.000 1.188 116 I CB 0.456 38.565 38.000 0.182 0.000 1.342 116 I HN 0.438 nan 8.210 nan 0.000 0.457 117 F N 7.562 127.643 119.950 0.218 0.000 2.482 117 F HA 0.637 5.164 4.527 0.001 0.000 0.331 117 F C -2.239 173.681 175.800 0.200 0.000 1.115 117 F CA -2.983 55.122 58.000 0.175 0.000 0.955 117 F CB 0.770 39.826 39.000 0.093 0.000 1.136 117 F HN 0.304 nan 8.300 nan 0.000 0.452 118 P HA 0.182 nan 4.420 nan 0.000 0.275 118 P C -2.632 174.656 177.300 -0.020 0.000 1.270 118 P CA -1.055 62.051 63.100 0.010 0.000 0.791 118 P CB -0.017 31.366 31.700 -0.529 0.000 1.089 119 P HA 0.092 nan 4.420 nan 0.000 0.276 119 P C -0.394 176.853 177.300 -0.088 0.000 1.243 119 P CA 0.000 62.985 63.100 -0.191 0.000 0.768 119 P CB 0.056 31.524 31.700 -0.385 0.000 0.856 120 S N 1.535 117.198 115.700 -0.062 0.000 2.563 120 S HA -0.006 4.464 4.470 0.001 0.000 0.284 120 S C 1.515 176.100 174.600 -0.025 0.000 1.331 120 S CA 0.136 58.319 58.200 -0.029 0.000 1.047 120 S CB 0.212 63.396 63.200 -0.026 0.000 0.859 120 S HN 0.523 nan 8.310 nan 0.000 0.514 121 S N 1.205 116.900 115.700 -0.009 0.000 2.419 121 S HA -0.162 4.308 4.470 0.001 0.000 0.233 121 S C 1.331 175.929 174.600 -0.004 0.000 1.016 121 S CA 1.033 59.234 58.200 0.000 0.000 0.974 121 S CB -0.611 62.591 63.200 0.004 0.000 0.786 121 S HN 0.769 nan 8.310 nan 0.000 0.492 122 E N 1.549 121.743 120.200 -0.009 0.000 2.058 122 E HA -0.155 4.196 4.350 0.001 0.000 0.194 122 E C 2.243 178.833 176.600 -0.017 0.000 0.997 122 E CA 1.536 57.929 56.400 -0.011 0.000 0.801 122 E CB -0.373 29.319 29.700 -0.013 0.000 0.746 122 E HN 0.772 nan 8.360 nan 0.000 0.450 123 Q N 0.354 120.137 119.800 -0.028 0.000 1.967 123 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 123 Q C 2.177 178.162 176.000 -0.025 0.000 0.985 123 Q CA 1.439 57.219 55.803 -0.038 0.000 0.839 123 Q CB -0.277 28.422 28.738 -0.066 0.000 0.906 123 Q HN 0.291 nan 8.270 nan 0.000 0.423 124 L N 0.377 121.589 121.223 -0.017 0.000 2.270 124 L HA -0.177 4.164 4.340 0.001 0.000 0.217 124 L C 1.363 178.243 176.870 0.017 0.000 1.107 124 L CA 1.028 55.877 54.840 0.015 0.000 0.772 124 L CB -0.334 41.757 42.059 0.054 0.000 0.902 124 L HN 0.242 nan 8.230 nan 0.000 0.439 125 T N -0.719 113.839 114.554 0.007 0.000 3.467 125 T HA 0.151 4.501 4.350 0.001 0.000 0.232 125 T C 0.590 175.290 174.700 0.000 0.000 0.876 125 T CA 0.283 62.387 62.100 0.006 0.000 0.939 125 T CB -0.108 68.762 68.868 0.004 0.000 1.165 125 T HN 0.172 nan 8.240 nan 0.000 0.615 126 S N -0.089 115.611 115.700 -0.000 0.000 2.906 126 S HA 0.290 4.761 4.470 0.001 0.000 0.195 126 S C 1.221 175.818 174.600 -0.005 0.000 0.778 126 S CA -0.230 57.968 58.200 -0.005 0.000 0.980 126 S CB -0.106 63.087 63.200 -0.011 0.000 1.469 126 S HN 0.657 nan 8.310 nan 0.000 0.550 127 G N 1.192 109.993 108.800 0.003 0.000 2.187 127 G HA2 -0.210 3.751 3.960 0.001 0.000 0.261 127 G HA3 -0.210 3.751 3.960 0.001 0.000 0.261 127 G C 0.320 175.216 174.900 -0.006 0.000 1.000 127 G CA 0.202 45.305 45.100 0.006 0.000 0.718 127 G HN 1.034 nan 8.290 nan 0.000 0.519 128 G N -0.630 108.158 108.800 -0.020 0.000 2.332 128 G HA2 0.784 4.745 3.960 0.001 0.000 0.310 128 G HA3 0.784 4.745 3.960 0.001 0.000 0.310 128 G C -0.187 174.664 174.900 -0.082 0.000 1.123 128 G CA 0.387 45.457 45.100 -0.050 0.000 0.873 128 G HN 1.551 nan 8.290 nan 0.000 0.460 129 A N 1.989 124.733 122.820 -0.126 0.000 2.410 129 A HA 0.770 5.091 4.320 0.001 0.000 0.289 129 A C -0.261 177.145 177.584 -0.297 0.000 1.200 129 A CA -0.516 51.372 52.037 -0.249 0.000 0.751 129 A CB 1.393 20.270 19.000 -0.205 0.000 1.161 129 A HN 0.672 nan 8.150 nan 0.000 0.459 130 S N 0.909 116.411 115.700 -0.330 0.000 2.614 130 S HA 0.535 5.005 4.470 0.001 0.000 0.288 130 S C -0.781 173.621 174.600 -0.331 0.000 1.137 130 S CA -0.407 57.605 58.200 -0.314 0.000 0.992 130 S CB 1.705 64.770 63.200 -0.224 0.000 1.026 130 S HN 0.709 nan 8.310 nan 0.000 0.486 131 V N 4.057 123.743 119.914 -0.381 0.000 2.276 131 V HA 0.287 4.408 4.120 0.001 0.000 0.268 131 V C 0.016 176.040 176.094 -0.116 0.000 1.032 131 V CA -0.669 61.495 62.300 -0.227 0.000 0.810 131 V CB 0.887 32.537 31.823 -0.287 0.000 1.060 131 V HN 0.708 nan 8.190 nan 0.000 0.446 132 V N 2.414 122.278 119.914 -0.084 0.000 2.740 132 V HA 0.115 4.235 4.120 0.001 0.000 0.303 132 V C 0.438 176.592 176.094 0.100 0.000 1.054 132 V CA 0.008 62.222 62.300 -0.142 0.000 1.106 132 V CB 1.281 32.792 31.823 -0.519 0.000 0.957 132 V HN 0.917 nan 8.190 nan 0.000 0.486 133 c N 6.483 125.129 118.600 0.077 0.000 2.442 133 c HA 0.624 5.195 4.570 0.001 0.000 0.335 133 c C -0.504 173.575 174.090 -0.017 0.000 1.134 133 c CA -0.895 55.515 56.329 0.135 0.000 1.344 133 c CB -0.507 42.033 42.510 0.051 0.000 1.956 133 c HN 0.670 nan 8.230 nan 0.000 0.438 134 F N 5.592 125.671 119.950 0.214 0.000 2.375 134 F HA 0.595 5.122 4.527 0.001 0.000 0.333 134 F C 0.555 176.402 175.800 0.077 0.000 1.104 134 F CA -0.763 57.306 58.000 0.115 0.000 1.149 134 F CB 1.053 40.146 39.000 0.155 0.000 1.190 134 F HN 0.252 nan 8.300 nan 0.000 0.533 135 L N 3.967 125.355 121.223 0.275 0.000 2.529 135 L HA 0.271 4.612 4.340 0.001 0.000 0.246 135 L C -0.665 176.312 176.870 0.178 0.000 1.394 135 L CA -0.381 54.589 54.840 0.217 0.000 0.906 135 L CB -0.011 42.175 42.059 0.210 0.000 1.170 135 L HN 0.525 nan 8.230 nan 0.000 0.501 136 N N 2.557 121.308 118.700 0.083 0.000 2.530 136 N HA 0.174 4.915 4.740 0.001 0.000 0.273 136 N C 0.097 175.535 175.510 -0.120 0.000 1.173 136 N CA 0.009 53.015 53.050 -0.072 0.000 0.967 136 N CB 0.705 39.147 38.487 -0.075 0.000 1.109 136 N HN 0.326 nan 8.380 nan 0.000 0.453 137 N N 0.946 119.472 118.700 -0.290 0.000 2.472 137 N HA -0.229 4.512 4.740 0.001 0.000 0.294 137 N C -1.057 174.387 175.510 -0.110 0.000 1.496 137 N CA 0.981 53.883 53.050 -0.246 0.000 0.716 137 N CB -0.861 37.567 38.487 -0.099 0.000 0.993 137 N HN 0.482 nan 8.380 nan 0.000 0.470 138 F N -0.014 119.963 119.950 0.045 0.000 2.817 138 F HA 0.776 5.304 4.527 0.001 0.000 0.317 138 F C -1.694 174.253 175.800 0.246 0.000 1.168 138 F CA -1.377 56.655 58.000 0.053 0.000 0.911 138 F CB 0.926 39.828 39.000 -0.164 0.000 1.337 138 F HN 0.252 nan 8.300 nan 0.000 0.464 139 Y N 1.769 122.426 120.300 0.595 0.000 2.474 139 Y HA 0.537 5.088 4.550 0.001 0.000 0.326 139 Y C -2.812 173.414 175.900 0.544 0.000 1.160 139 Y CA -1.899 56.537 58.100 0.560 0.000 1.056 139 Y CB 2.432 41.079 38.460 0.312 0.000 1.330 139 Y HN 0.539 nan 8.280 nan 0.000 0.447 140 P HA 0.071 nan 4.420 nan 0.000 0.317 140 P C -0.420 177.054 177.300 0.291 0.000 1.316 140 P CA 0.353 63.610 63.100 0.261 0.000 0.744 140 P CB 0.905 32.708 31.700 0.170 0.000 1.521 141 K N -1.692 118.716 120.400 0.014 0.000 2.393 141 K HA 0.162 4.482 4.320 0.001 0.000 0.193 141 K C 0.006 176.647 176.600 0.069 0.000 1.026 141 K CA 0.141 56.442 56.287 0.023 0.000 1.064 141 K CB -0.224 31.668 32.500 -1.013 0.000 0.833 141 K HN 0.172 nan 8.250 nan 0.000 0.521 142 D N 2.110 122.507 120.400 -0.006 0.000 2.351 142 D HA 0.272 4.913 4.640 0.001 0.000 0.251 142 D C -0.345 175.969 176.300 0.023 0.000 1.137 142 D CA 0.267 54.260 54.000 -0.011 0.000 0.879 142 D CB 1.355 42.116 40.800 -0.065 0.000 1.181 142 D HN 0.218 nan 8.370 nan 0.000 0.448 143 I N 1.249 121.870 120.570 0.086 0.000 2.842 143 I HA 0.229 4.399 4.170 0.001 0.000 0.296 143 I C -1.948 174.229 176.117 0.101 0.000 1.538 143 I CA -0.709 60.614 61.300 0.038 0.000 0.994 143 I CB 2.120 40.001 38.000 -0.198 0.000 1.372 143 I HN 0.115 nan 8.210 nan 0.000 0.478 144 N N 4.253 122.974 118.700 0.035 0.000 2.225 144 N HA 0.622 5.362 4.740 0.001 0.000 0.298 144 N C -1.597 173.901 175.510 -0.021 0.000 1.076 144 N CA -0.330 52.743 53.050 0.039 0.000 0.792 144 N CB 2.954 41.459 38.487 0.030 0.000 1.498 144 N HN 0.384 nan 8.380 nan 0.000 0.474 145 V N 0.505 120.401 119.914 -0.031 0.000 2.864 145 V HA 0.645 4.765 4.120 0.001 0.000 0.314 145 V C -0.990 175.043 176.094 -0.102 0.000 1.073 145 V CA -0.560 61.672 62.300 -0.114 0.000 0.956 145 V CB 2.175 33.904 31.823 -0.156 0.000 1.023 145 V HN 0.632 nan 8.190 nan 0.000 0.435 146 K N 4.399 124.675 120.400 -0.206 0.000 2.501 146 K HA 0.405 4.725 4.320 0.001 0.000 0.252 146 K C -2.238 174.218 176.600 -0.240 0.000 0.934 146 K CA -0.596 55.618 56.287 -0.122 0.000 0.797 146 K CB 1.915 34.374 32.500 -0.069 0.000 1.270 146 K HN 0.752 nan 8.250 nan 0.000 0.431 147 W N 4.716 126.002 121.300 -0.024 0.000 2.322 147 W HA 0.370 5.030 4.660 0.001 0.000 0.321 147 W C -0.175 176.319 176.519 -0.042 0.000 0.991 147 W CA -0.635 56.695 57.345 -0.026 0.000 1.448 147 W CB 1.126 30.579 29.460 -0.012 0.000 1.239 147 W HN 0.195 nan 8.180 nan 0.000 0.399 148 K N 3.656 124.124 120.400 0.113 0.000 2.205 148 K HA 0.535 4.856 4.320 0.001 0.000 0.279 148 K C -0.310 176.282 176.600 -0.014 0.000 1.027 148 K CA -0.601 55.702 56.287 0.026 0.000 0.932 148 K CB 1.637 34.116 32.500 -0.035 0.000 1.032 148 K HN 0.329 nan 8.250 nan 0.000 0.466 149 I N 3.148 123.633 120.570 -0.141 0.000 2.420 149 I HA 0.046 4.216 4.170 0.001 0.000 0.282 149 I C -0.723 175.139 176.117 -0.426 0.000 1.019 149 I CA -0.451 60.606 61.300 -0.406 0.000 1.130 149 I CB 1.321 39.047 38.000 -0.456 0.000 1.262 149 I HN 0.660 nan 8.210 nan 0.000 0.454 150 D N 6.064 126.254 120.400 -0.350 0.000 2.803 150 D HA -0.177 4.464 4.640 0.001 0.000 0.233 150 D C 0.872 177.096 176.300 -0.127 0.000 1.182 150 D CA 1.622 55.513 54.000 -0.182 0.000 0.726 150 D CB -0.358 40.396 40.800 -0.076 0.000 0.987 150 D HN 1.101 nan 8.370 nan 0.000 0.412 151 G N 0.016 108.753 108.800 -0.106 0.000 2.866 151 G HA2 -0.318 3.643 3.960 0.001 0.000 0.274 151 G HA3 -0.318 3.643 3.960 0.001 0.000 0.274 151 G C 0.103 174.958 174.900 -0.076 0.000 1.413 151 G CA 0.357 45.415 45.100 -0.070 0.000 0.997 151 G HN 1.031 nan 8.290 nan 0.000 0.559 152 S N 1.343 117.002 115.700 -0.069 0.000 4.466 152 S HA -0.015 4.455 4.470 0.001 0.000 0.529 152 S C 0.565 175.137 174.600 -0.047 0.000 1.031 152 S CA 1.511 59.676 58.200 -0.059 0.000 0.906 152 S CB 0.173 63.326 63.200 -0.078 0.000 1.279 152 S HN 0.853 nan 8.310 nan 0.000 0.417 153 E N 2.129 122.318 120.200 -0.019 0.000 1.814 153 E HA 0.129 4.479 4.350 0.001 0.000 0.264 153 E C 0.387 177.004 176.600 0.030 0.000 1.179 153 E CA -0.676 55.728 56.400 0.006 0.000 0.972 153 E CB 0.327 30.030 29.700 0.004 0.000 1.077 153 E HN 0.400 nan 8.360 nan 0.000 0.417 154 R N 2.347 122.878 120.500 0.052 0.000 2.590 154 R HA -0.024 4.316 4.340 0.001 0.000 0.274 154 R C 0.500 176.861 176.300 0.102 0.000 1.061 154 R CA 0.703 56.842 56.100 0.066 0.000 1.081 154 R CB 0.733 31.071 30.300 0.063 0.000 0.984 154 R HN 0.623 nan 8.270 nan 0.000 0.448 155 Q N 2.092 121.931 119.800 0.064 0.000 2.215 155 Q HA 0.133 4.474 4.340 0.001 0.000 0.257 155 Q C -0.690 175.333 176.000 0.038 0.000 0.792 155 Q CA -0.097 55.747 55.803 0.068 0.000 0.958 155 Q CB 0.644 29.414 28.738 0.054 0.000 1.158 155 Q HN 0.712 nan 8.270 nan 0.000 0.490 156 N N 0.153 118.862 118.700 0.015 0.000 2.406 156 N HA 0.431 5.172 4.740 0.001 0.000 0.251 156 N C 0.202 175.691 175.510 -0.035 0.000 1.069 156 N CA 0.827 53.876 53.050 -0.003 0.000 0.947 156 N CB 1.364 39.851 38.487 0.001 0.000 1.111 156 N HN 0.319 nan 8.380 nan 0.000 0.497 157 G N -0.010 108.761 108.800 -0.048 0.000 2.367 157 G HA2 -0.215 3.746 3.960 0.001 0.000 0.181 157 G HA3 -0.215 3.746 3.960 0.001 0.000 0.181 157 G C -0.019 174.804 174.900 -0.128 0.000 1.000 157 G CA -0.411 44.631 45.100 -0.096 0.000 0.693 157 G HN 0.437 nan 8.290 nan 0.000 0.480 158 V N 1.534 121.397 119.914 -0.085 0.000 3.139 158 V HA 0.440 4.561 4.120 0.001 0.000 0.307 158 V C 1.082 177.166 176.094 -0.017 0.000 1.095 158 V CA 0.505 62.777 62.300 -0.046 0.000 1.160 158 V CB 1.469 33.339 31.823 0.078 0.000 1.003 158 V HN 0.310 nan 8.190 nan 0.000 0.489 159 L N 3.215 124.439 121.223 0.002 0.000 2.481 159 L HA 0.295 4.636 4.340 0.001 0.000 0.263 159 L C -0.525 176.362 176.870 0.029 0.000 1.537 159 L CA -0.460 54.387 54.840 0.012 0.000 0.741 159 L CB 0.773 42.815 42.059 -0.029 0.000 0.974 159 L HN 0.658 nan 8.230 nan 0.000 0.519 160 N N 1.295 120.033 118.700 0.063 0.000 2.492 160 N HA 0.148 4.889 4.740 0.001 0.000 0.262 160 N C -0.089 175.487 175.510 0.109 0.000 1.202 160 N CA 0.291 53.336 53.050 -0.009 0.000 0.926 160 N CB 1.744 40.213 38.487 -0.030 0.000 1.078 160 N HN 0.207 nan 8.380 nan 0.000 0.454 161 S N 1.991 117.673 115.700 -0.029 0.000 2.668 161 S HA 0.381 4.852 4.470 0.001 0.000 0.277 161 S C -1.236 173.458 174.600 0.157 0.000 1.170 161 S CA -0.822 57.503 58.200 0.209 0.000 0.994 161 S CB 0.473 63.750 63.200 0.129 0.000 1.051 161 S HN 0.441 nan 8.310 nan 0.000 0.484 162 W N 2.949 124.303 121.300 0.090 0.000 2.359 162 W HA 0.396 5.057 4.660 0.001 0.000 0.344 162 W C 0.610 177.178 176.519 0.082 0.000 1.170 162 W CA -0.842 56.568 57.345 0.108 0.000 1.296 162 W CB 1.629 31.153 29.460 0.107 0.000 1.197 162 W HN 0.650 nan 8.180 nan 0.000 0.618 163 T N -1.172 113.563 114.554 0.302 0.000 2.923 163 T HA 0.238 4.589 4.350 0.001 0.000 0.281 163 T C -1.073 173.776 174.700 0.249 0.000 0.995 163 T CA -0.677 61.534 62.100 0.185 0.000 0.985 163 T CB 1.875 70.786 68.868 0.072 0.000 1.114 163 T HN 0.237 nan 8.240 nan 0.000 0.548 164 D N 0.137 120.640 120.400 0.173 0.000 2.453 164 D HA 0.203 4.843 4.640 0.001 0.000 0.238 164 D C -0.474 175.893 176.300 0.113 0.000 1.088 164 D CA -0.321 53.808 54.000 0.215 0.000 0.854 164 D CB 0.688 41.573 40.800 0.141 0.000 1.076 164 D HN 0.660 nan 8.370 nan 0.000 0.533 165 Q N 2.592 122.417 119.800 0.042 0.000 3.095 165 Q HA -0.280 4.061 4.340 0.001 0.000 0.057 165 Q C -0.935 174.987 176.000 -0.131 0.000 1.633 165 Q CA 0.527 56.167 55.803 -0.273 0.000 0.309 165 Q CB -0.023 28.607 28.738 -0.180 0.000 0.603 165 Q HN 0.616 nan 8.270 nan 0.000 0.328 166 D N 1.778 122.083 120.400 -0.159 0.000 2.451 166 D HA 0.009 4.650 4.640 0.001 0.000 0.254 166 D C 0.715 176.981 176.300 -0.058 0.000 1.204 166 D CA 0.869 54.813 54.000 -0.093 0.000 0.896 166 D CB 0.622 41.361 40.800 -0.102 0.000 1.136 166 D HN 0.479 nan 8.370 nan 0.000 0.499 167 S N 3.498 119.178 115.700 -0.033 0.000 2.881 167 S HA 0.003 4.474 4.470 0.001 0.000 0.228 167 S C 0.615 175.210 174.600 -0.010 0.000 0.965 167 S CA 0.051 58.243 58.200 -0.013 0.000 0.998 167 S CB -0.023 63.175 63.200 -0.004 0.000 0.795 167 S HN 0.395 nan 8.310 nan 0.000 0.518 168 K N 0.715 121.102 120.400 -0.021 0.000 3.199 168 K HA 0.132 4.453 4.320 0.001 0.000 0.181 168 K C -0.278 176.307 176.600 -0.024 0.000 1.067 168 K CA 0.493 56.770 56.287 -0.016 0.000 1.021 168 K CB 0.361 32.851 32.500 -0.017 0.000 0.688 168 K HN 0.490 nan 8.250 nan 0.000 0.415 169 D N -1.154 119.228 120.400 -0.029 0.000 2.092 169 D HA -0.101 4.540 4.640 0.001 0.000 0.775 169 D C -0.567 175.712 176.300 -0.035 0.000 0.464 169 D CA 0.808 54.788 54.000 -0.033 0.000 1.291 169 D CB -0.022 40.752 40.800 -0.043 0.000 1.165 169 D HN -0.103 nan 8.370 nan 0.000 0.355 170 S N 0.181 115.846 115.700 -0.058 0.000 3.672 170 S HA -0.106 4.365 4.470 0.001 0.000 0.319 170 S C -0.010 174.526 174.600 -0.107 0.000 1.151 170 S CA 1.246 59.403 58.200 -0.071 0.000 0.911 170 S CB -2.332 60.870 63.200 0.003 0.000 0.939 170 S HN 0.883 nan 8.310 nan 0.000 0.524 171 T N -0.679 113.763 114.554 -0.187 0.000 2.841 171 T HA 0.708 5.058 4.350 0.001 0.000 0.283 171 T C -0.285 174.148 174.700 -0.445 0.000 1.000 171 T CA -0.739 61.224 62.100 -0.229 0.000 0.977 171 T CB 1.062 69.871 68.868 -0.098 0.000 0.979 171 T HN 0.170 nan 8.240 nan 0.000 0.446 172 Y N 1.120 121.265 120.300 -0.257 0.000 2.326 172 Y HA 0.521 5.072 4.550 0.001 0.000 0.333 172 Y C 1.128 176.340 175.900 -1.146 0.000 1.240 172 Y CA -0.209 57.657 58.100 -0.390 0.000 1.365 172 Y CB 1.067 39.551 38.460 0.040 0.000 1.289 172 Y HN 0.737 nan 8.280 nan 0.000 0.548 173 S N 2.909 118.313 115.700 -0.494 0.000 2.627 173 S HA 0.717 5.188 4.470 0.001 0.000 0.283 173 S C -1.142 173.381 174.600 -0.129 0.000 1.127 173 S CA -1.035 56.858 58.200 -0.512 0.000 0.863 173 S CB 2.215 65.254 63.200 -0.268 0.000 1.121 173 S HN 0.664 nan 8.310 nan 0.000 0.479 174 M N 2.007 121.568 119.600 -0.065 0.000 2.470 174 M HA 0.583 5.064 4.480 0.001 0.000 0.285 174 M C -1.849 174.418 176.300 -0.054 0.000 1.213 174 M CA -0.373 54.791 55.300 -0.227 0.000 0.901 174 M CB 2.076 34.287 32.600 -0.648 0.000 1.718 174 M HN 0.773 nan 8.290 nan 0.000 0.469 175 S N 1.774 117.418 115.700 -0.094 0.000 2.557 175 S HA 0.624 5.094 4.470 0.001 0.000 0.291 175 S C -1.072 173.459 174.600 -0.115 0.000 1.116 175 S CA -0.629 57.548 58.200 -0.038 0.000 0.992 175 S CB 1.836 65.053 63.200 0.030 0.000 1.028 175 S HN 0.703 nan 8.310 nan 0.000 0.484 176 S N 2.812 118.480 115.700 -0.052 0.000 2.520 176 S HA 0.542 5.013 4.470 0.001 0.000 0.324 176 S C -0.485 174.201 174.600 0.144 0.000 1.069 176 S CA -0.425 57.825 58.200 0.085 0.000 1.121 176 S CB 0.199 63.532 63.200 0.221 0.000 0.971 176 S HN 0.792 nan 8.310 nan 0.000 0.463 177 T N 5.853 120.395 114.554 -0.019 0.000 2.771 177 T HA 0.394 4.745 4.350 0.001 0.000 0.291 177 T C -0.461 174.056 174.700 -0.306 0.000 0.954 177 T CA -0.391 61.619 62.100 -0.150 0.000 1.045 177 T CB 0.810 69.579 68.868 -0.164 0.000 0.917 177 T HN 0.562 nan 8.240 nan 0.000 0.484 178 L N 4.312 125.175 121.223 -0.600 0.000 2.282 178 L HA 0.559 4.899 4.340 0.001 0.000 0.288 178 L C -0.200 176.375 176.870 -0.492 0.000 1.033 178 L CA 0.141 54.507 54.840 -0.791 0.000 0.807 178 L CB 1.014 42.162 42.059 -1.519 0.000 1.209 178 L HN 0.594 nan 8.230 nan 0.000 0.423 179 T N 6.306 120.659 114.554 -0.335 0.000 2.829 179 T HA 0.772 5.123 4.350 0.001 0.000 0.280 179 T C -0.213 174.386 174.700 -0.168 0.000 0.999 179 T CA -0.408 61.553 62.100 -0.231 0.000 0.983 179 T CB 1.284 70.055 68.868 -0.162 0.000 0.968 179 T HN 0.541 nan 8.240 nan 0.000 0.446 180 L N 0.922 122.064 121.223 -0.135 0.000 2.461 180 L HA 0.695 5.036 4.340 0.001 0.000 0.242 180 L C -0.104 176.748 176.870 -0.031 0.000 1.143 180 L CA -1.456 53.351 54.840 -0.054 0.000 0.984 180 L CB 1.632 43.689 42.059 -0.004 0.000 1.573 180 L HN 0.647 nan 8.230 nan 0.000 0.404 181 T N -3.196 111.371 114.554 0.022 0.000 2.859 181 T HA 0.252 4.603 4.350 0.001 0.000 0.281 181 T C 0.559 175.302 174.700 0.073 0.000 1.005 181 T CA -0.769 61.349 62.100 0.030 0.000 1.025 181 T CB 2.186 71.075 68.868 0.035 0.000 0.977 181 T HN 0.687 nan 8.240 nan 0.000 0.458 182 K N 1.228 121.666 120.400 0.064 0.000 2.097 182 K HA -0.336 3.985 4.320 0.001 0.000 0.214 182 K C 1.596 178.284 176.600 0.147 0.000 1.052 182 K CA 2.595 58.953 56.287 0.118 0.000 0.932 182 K CB -0.450 32.096 32.500 0.076 0.000 0.716 182 K HN 0.819 nan 8.250 nan 0.000 0.455 183 D N 0.311 120.765 120.400 0.089 0.000 2.095 183 D HA -0.244 4.397 4.640 0.001 0.000 0.192 183 D C 1.852 178.209 176.300 0.095 0.000 0.990 183 D CA 2.126 56.167 54.000 0.068 0.000 0.836 183 D CB -0.334 40.492 40.800 0.043 0.000 0.979 183 D HN 0.404 nan 8.370 nan 0.000 0.447 184 E N -1.634 118.637 120.200 0.118 0.000 2.108 184 E HA -0.309 4.041 4.350 0.001 0.000 0.203 184 E C 2.153 178.922 176.600 0.282 0.000 1.022 184 E CA 1.512 58.013 56.400 0.168 0.000 0.823 184 E CB -0.443 29.357 29.700 0.167 0.000 0.744 184 E HN 0.505 nan 8.360 nan 0.000 0.456 185 Y N 1.787 122.180 120.300 0.155 0.000 2.128 185 Y HA -0.187 4.364 4.550 0.001 0.000 0.284 185 Y C 1.831 177.855 175.900 0.208 0.000 1.154 185 Y CA 1.758 59.990 58.100 0.219 0.000 1.149 185 Y CB -0.236 38.250 38.460 0.043 0.000 0.976 185 Y HN 0.009 nan 8.280 nan 0.000 0.505 186 E N 0.661 120.847 120.200 -0.023 0.000 2.501 186 E HA -0.185 4.165 4.350 0.001 0.000 0.203 186 E C 1.279 177.800 176.600 -0.132 0.000 1.072 186 E CA 0.895 57.202 56.400 -0.154 0.000 0.885 186 E CB -0.278 29.390 29.700 -0.053 0.000 0.813 186 E HN 0.596 nan 8.360 nan 0.000 0.556 187 R N 0.006 120.432 120.500 -0.124 0.000 2.509 187 R HA 0.134 4.475 4.340 0.001 0.000 0.300 187 R C -0.107 175.851 176.300 -0.570 0.000 0.985 187 R CA -0.027 55.898 56.100 -0.293 0.000 1.092 187 R CB 0.638 30.752 30.300 -0.310 0.000 1.237 187 R HN 0.060 nan 8.270 nan 0.000 0.546 188 H N -0.697 118.391 119.070 0.031 0.000 2.877 188 H HA 0.100 4.656 4.556 0.001 0.000 0.347 188 H C -0.083 175.256 175.328 0.018 0.000 1.042 188 H CA -0.746 55.289 56.048 -0.023 0.000 1.276 188 H CB 1.972 31.648 29.762 -0.143 0.000 1.681 188 H HN -0.091 nan 8.280 nan 0.000 0.521 189 N N 1.683 120.435 118.700 0.087 0.000 2.083 189 N HA -0.129 4.612 4.740 0.001 0.000 0.190 189 N C 0.635 176.227 175.510 0.137 0.000 1.047 189 N CA 0.870 53.990 53.050 0.117 0.000 0.845 189 N CB 0.240 38.767 38.487 0.067 0.000 1.025 189 N HN 0.424 nan 8.380 nan 0.000 0.428 190 S N -1.077 114.596 115.700 -0.045 0.000 2.564 190 S HA 0.167 4.637 4.470 0.001 0.000 0.278 190 S C -1.237 173.078 174.600 -0.474 0.000 1.333 190 S CA -0.207 57.915 58.200 -0.130 0.000 1.048 190 S CB -0.091 63.037 63.200 -0.120 0.000 0.900 190 S HN 0.318 nan 8.310 nan 0.000 0.505 191 Y N 2.249 122.463 120.300 -0.144 0.000 2.489 191 Y HA 0.200 4.751 4.550 0.001 0.000 0.339 191 Y C 0.645 176.390 175.900 -0.258 0.000 1.135 191 Y CA -0.755 57.206 58.100 -0.232 0.000 1.321 191 Y CB 0.972 39.113 38.460 -0.532 0.000 1.098 191 Y HN 0.865 nan 8.280 nan 0.000 0.590 192 T N -1.632 112.900 114.554 -0.036 0.000 2.788 192 T HA 0.420 4.771 4.350 0.001 0.000 0.280 192 T C -0.158 174.402 174.700 -0.235 0.000 0.984 192 T CA -0.376 61.661 62.100 -0.105 0.000 0.972 192 T CB 1.756 70.565 68.868 -0.097 0.000 1.039 192 T HN 0.673 nan 8.240 nan 0.000 0.530 193 c N 2.521 120.912 118.600 -0.349 0.000 3.354 193 c HA 0.419 4.989 4.570 0.001 0.000 0.314 193 c C -0.220 173.630 174.090 -0.399 0.000 1.019 193 c CA -0.542 55.400 56.329 -0.646 0.000 1.293 193 c CB -1.214 40.818 42.510 -0.797 0.000 1.747 193 c HN 1.020 nan 8.230 nan 0.000 0.580 194 E N 2.084 122.095 120.200 -0.314 0.000 2.392 194 E HA 0.580 4.931 4.350 0.001 0.000 0.259 194 E C 0.076 176.565 176.600 -0.186 0.000 1.108 194 E CA 0.035 56.319 56.400 -0.194 0.000 0.916 194 E CB 1.205 30.823 29.700 -0.136 0.000 0.989 194 E HN 0.838 nan 8.360 nan 0.000 0.432 195 A N 1.521 124.272 122.820 -0.116 0.000 2.509 195 A HA 0.311 4.632 4.320 0.001 0.000 0.282 195 A C -0.684 176.874 177.584 -0.044 0.000 1.054 195 A CA -0.906 51.077 52.037 -0.090 0.000 0.820 195 A CB 0.894 19.839 19.000 -0.093 0.000 1.333 195 A HN 0.518 nan 8.150 nan 0.000 0.409 196 T N 0.674 115.213 114.554 -0.026 0.000 2.749 196 T HA 0.711 5.061 4.350 0.001 0.000 0.287 196 T C -0.486 174.241 174.700 0.045 0.000 0.970 196 T CA -0.402 61.700 62.100 0.003 0.000 0.980 196 T CB 0.925 69.787 68.868 -0.010 0.000 0.924 196 T HN 0.888 nan 8.240 nan 0.000 0.456 197 H N 2.132 121.159 119.070 -0.073 0.000 3.029 197 H HA 0.298 4.854 4.556 0.001 0.000 0.358 197 H C 0.793 176.095 175.328 -0.043 0.000 1.129 197 H CA -0.714 55.279 56.048 -0.091 0.000 1.230 197 H CB 2.083 31.740 29.762 -0.176 0.000 1.827 197 H HN 0.750 nan 8.280 nan 0.000 0.530 198 K N 1.608 121.653 120.400 -0.592 0.000 2.229 198 K HA -0.274 4.047 4.320 0.001 0.000 0.213 198 K C 0.987 177.537 176.600 -0.083 0.000 1.038 198 K CA 2.864 58.931 56.287 -0.367 0.000 0.936 198 K CB -0.361 31.849 32.500 -0.484 0.000 0.771 198 K HN 0.687 nan 8.250 nan 0.000 0.480 199 T N -1.247 113.384 114.554 0.129 0.000 3.496 199 T HA 0.071 4.421 4.350 0.001 0.000 0.253 199 T C 0.149 174.927 174.700 0.129 0.000 1.134 199 T CA 0.201 62.419 62.100 0.196 0.000 0.993 199 T CB -0.531 68.513 68.868 0.294 0.000 1.018 199 T HN 0.326 nan 8.240 nan 0.000 0.571 200 S N -2.112 113.638 115.700 0.084 0.000 2.565 200 S HA 0.428 4.899 4.470 0.001 0.000 0.274 200 S C 0.394 175.008 174.600 0.023 0.000 1.144 200 S CA -0.284 57.947 58.200 0.052 0.000 0.849 200 S CB 1.326 64.561 63.200 0.059 0.000 1.103 200 S HN 0.041 nan 8.310 nan 0.000 0.455 201 T N 1.248 115.811 114.554 0.015 0.000 2.735 201 T HA 0.248 4.598 4.350 0.001 0.000 0.256 201 T C 0.812 175.513 174.700 0.001 0.000 1.042 201 T CA 1.542 63.645 62.100 0.004 0.000 1.147 201 T CB -0.405 68.465 68.868 0.004 0.000 0.865 201 T HN 0.690 nan 8.240 nan 0.000 0.421 202 S N 1.774 117.476 115.700 0.003 0.000 2.745 202 S HA 0.586 5.057 4.470 0.001 0.000 0.292 202 S C -2.563 172.035 174.600 -0.003 0.000 1.133 202 S CA -1.172 57.026 58.200 -0.003 0.000 0.998 202 S CB 1.507 64.704 63.200 -0.005 0.000 1.087 202 S HN 0.434 nan 8.310 nan 0.000 0.551 203 P HA 0.225 nan 4.420 nan 0.000 0.271 203 P C -0.988 176.299 177.300 -0.022 0.000 1.218 203 P CA -0.026 63.061 63.100 -0.022 0.000 0.780 203 P CB 0.329 32.007 31.700 -0.037 0.000 0.901 204 I N 2.978 123.532 120.570 -0.027 0.000 2.318 204 I HA 0.072 4.243 4.170 0.001 0.000 0.285 204 I C 1.187 177.275 176.117 -0.049 0.000 1.127 204 I CA -0.935 60.349 61.300 -0.025 0.000 1.243 204 I CB 0.508 38.499 38.000 -0.015 0.000 1.498 204 I HN 0.171 nan 8.210 nan 0.000 0.535 205 V N 3.362 123.245 119.914 -0.052 0.000 3.432 205 V HA 0.371 4.492 4.120 0.001 0.000 0.304 205 V C 0.151 176.207 176.094 -0.063 0.000 1.107 205 V CA -0.014 62.243 62.300 -0.073 0.000 1.153 205 V CB 0.923 32.710 31.823 -0.060 0.000 1.072 205 V HN 0.618 nan 8.190 nan 0.000 0.485 206 K N 2.246 122.597 120.400 -0.081 0.000 2.530 206 K HA 0.287 4.608 4.320 0.001 0.000 0.338 206 K C -0.752 175.814 176.600 -0.057 0.000 1.340 206 K CA 0.391 56.647 56.287 -0.052 0.000 1.096 206 K CB 1.312 33.784 32.500 -0.047 0.000 1.398 206 K HN 1.244 nan 8.250 nan 0.000 0.503 207 S N 1.055 116.744 115.700 -0.020 0.000 2.855 207 S HA 0.923 5.394 4.470 0.001 0.000 0.308 207 S C -0.318 174.354 174.600 0.121 0.000 1.077 207 S CA -0.564 57.620 58.200 -0.027 0.000 0.896 207 S CB 1.655 64.821 63.200 -0.057 0.000 1.339 207 S HN 0.425 nan 8.310 nan 0.000 0.602 208 F N -1.622 118.416 119.950 0.146 0.000 2.926 208 F HA 0.723 5.250 4.527 0.001 0.000 0.321 208 F C -2.172 173.743 175.800 0.192 0.000 1.168 208 F CA -1.214 56.872 58.000 0.144 0.000 0.890 208 F CB 0.494 39.580 39.000 0.143 0.000 1.357 208 F HN 0.577 nan 8.300 nan 0.000 0.468 209 N N 0.510 119.664 118.700 0.756 0.000 2.235 209 N HA 0.368 5.109 4.740 0.001 0.000 0.293 209 N C 0.036 175.817 175.510 0.451 0.000 1.083 209 N CA -0.761 52.612 53.050 0.539 0.000 0.801 209 N CB 2.762 41.400 38.487 0.252 0.000 1.559 209 N HN 0.717 nan 8.380 nan 0.000 0.472 210 R N 0.380 121.111 120.500 0.385 0.000 2.170 210 R HA -0.052 4.289 4.340 0.001 0.000 0.242 210 R C 1.087 177.432 176.300 0.074 0.000 1.145 210 R CA 1.311 57.514 56.100 0.172 0.000 0.984 210 R CB -0.148 30.177 30.300 0.043 0.000 0.869 210 R HN 0.561 nan 8.270 nan 0.000 0.455 211 A N 0.000 122.874 122.820 0.091 0.000 2.254 211 A HA 0.000 4.321 4.320 0.001 0.000 0.244 211 A CA 0.000 52.069 52.037 0.053 0.000 0.836 211 A CB 0.000 19.030 19.000 0.049 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486