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 1otu_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 0.000 176.269 176.300 -0.052 0.000 2.045 1 D CA 0.000 53.974 54.000 -0.044 0.000 0.868 1 D CB 0.000 40.757 40.800 -0.073 0.000 0.688 2 I N 0.939 121.473 120.570 -0.059 0.000 2.996 2 I HA -0.071 4.099 4.170 0.000 0.000 0.311 2 I C 0.056 176.133 176.117 -0.066 0.000 1.219 2 I CA 0.550 61.815 61.300 -0.059 0.000 1.452 2 I CB 0.338 38.295 38.000 -0.072 0.000 1.319 2 I HN 0.351 nan 8.210 nan 0.000 0.564 3 V N 8.650 128.537 119.914 -0.045 0.000 2.257 3 V HA 0.247 4.367 4.120 0.000 0.000 0.269 3 V C 0.371 176.446 176.094 -0.031 0.000 1.040 3 V CA -0.569 61.708 62.300 -0.038 0.000 0.813 3 V CB 0.824 32.634 31.823 -0.022 0.000 1.065 3 V HN 0.384 nan 8.190 nan 0.000 0.457 4 L N 4.124 125.318 121.223 -0.047 0.000 2.319 4 L HA 0.426 4.766 4.340 0.000 0.000 0.280 4 L C 0.431 177.298 176.870 -0.005 0.000 1.099 4 L CA 0.397 55.214 54.840 -0.038 0.000 0.828 4 L CB 0.980 42.994 42.059 -0.076 0.000 1.150 4 L HN 0.486 nan 8.230 nan 0.000 0.442 5 T N 3.253 117.820 114.554 0.021 0.000 2.892 5 T HA 0.232 4.582 4.350 0.000 0.000 0.311 5 T C -0.444 174.305 174.700 0.082 0.000 1.033 5 T CA -0.665 61.462 62.100 0.045 0.000 0.991 5 T CB 1.014 69.905 68.868 0.038 0.000 0.981 5 T HN 0.459 nan 8.240 nan 0.000 0.457 6 Q N 2.129 121.998 119.800 0.114 0.000 2.293 6 Q HA 0.266 4.606 4.340 0.000 0.000 0.263 6 Q C 1.147 177.240 176.000 0.155 0.000 1.002 6 Q CA -0.293 55.617 55.803 0.178 0.000 0.910 6 Q CB 1.221 30.111 28.738 0.254 0.000 1.185 6 Q HN 0.618 nan 8.270 nan 0.000 0.401 7 S N 3.845 119.637 115.700 0.154 0.000 2.563 7 S HA -0.080 4.391 4.470 0.000 0.000 0.225 7 S C -1.467 173.200 174.600 0.110 0.000 1.146 7 S CA 0.386 58.658 58.200 0.119 0.000 1.500 7 S CB -0.775 62.492 63.200 0.113 0.000 1.099 7 S HN 0.549 nan 8.310 nan 0.000 0.393 8 P HA 0.158 nan 4.420 nan 0.000 0.260 8 P C -0.338 177.025 177.300 0.106 0.000 1.185 8 P CA 0.519 63.675 63.100 0.094 0.000 0.763 8 P CB 0.529 32.283 31.700 0.090 0.000 0.776 9 A N 4.594 127.464 122.820 0.083 0.000 1.930 9 A HA 0.077 4.397 4.320 0.000 0.000 0.215 9 A C 0.836 178.466 177.584 0.077 0.000 1.176 9 A CA 1.230 53.317 52.037 0.083 0.000 0.632 9 A CB -0.258 18.777 19.000 0.059 0.000 0.819 9 A HN 0.544 nan 8.150 nan 0.000 0.445 10 I N -0.345 120.262 120.570 0.063 0.000 2.722 10 I HA 0.427 4.598 4.170 0.000 0.000 0.292 10 I C -0.852 175.297 176.117 0.053 0.000 1.267 10 I CA -0.462 60.869 61.300 0.052 0.000 1.036 10 I CB 2.184 40.203 38.000 0.032 0.000 1.281 10 I HN 0.477 nan 8.210 nan 0.000 0.423 11 M N 2.945 122.580 119.600 0.059 0.000 2.520 11 M HA 0.708 5.188 4.480 0.000 0.000 0.280 11 M C -1.850 174.486 176.300 0.061 0.000 1.232 11 M CA -0.449 54.885 55.300 0.057 0.000 0.892 11 M CB 2.535 35.172 32.600 0.061 0.000 1.728 11 M HN 0.333 nan 8.290 nan 0.000 0.475 12 S N 1.086 116.821 115.700 0.059 0.000 2.536 12 S HA 1.004 5.474 4.470 0.000 0.000 0.287 12 S C -1.219 173.414 174.600 0.055 0.000 1.101 12 S CA -0.588 57.653 58.200 0.068 0.000 0.950 12 S CB 2.011 65.265 63.200 0.089 0.000 1.056 12 S HN 1.024 nan 8.310 nan 0.000 0.481 13 A N 1.404 124.253 122.820 0.049 0.000 2.589 13 A HA 0.848 5.168 4.320 0.000 0.000 0.296 13 A C -0.889 176.707 177.584 0.020 0.000 1.062 13 A CA -0.681 51.374 52.037 0.030 0.000 0.686 13 A CB 0.956 19.965 19.000 0.015 0.000 1.282 13 A HN 1.144 nan 8.150 nan 0.000 0.404 14 A N 2.631 125.457 122.820 0.011 0.000 2.362 14 A HA 0.676 4.996 4.320 0.000 0.000 0.276 14 A C -2.346 175.227 177.584 -0.018 0.000 1.153 14 A CA -1.266 50.767 52.037 -0.007 0.000 0.813 14 A CB -0.664 18.332 19.000 -0.006 0.000 1.081 14 A HN 0.542 nan 8.150 nan 0.000 0.507 15 P HA 0.027 nan 4.420 nan 0.000 0.270 15 P C 1.190 178.473 177.300 -0.029 0.000 1.181 15 P CA 2.296 65.379 63.100 -0.028 0.000 0.767 15 P CB 0.364 32.045 31.700 -0.032 0.000 0.799 16 G N -0.022 108.759 108.800 -0.032 0.000 2.184 16 G HA2 -0.229 3.732 3.960 0.000 0.000 0.264 16 G HA3 -0.229 3.732 3.960 0.000 0.000 0.264 16 G C 0.185 175.064 174.900 -0.036 0.000 0.975 16 G CA 0.258 45.339 45.100 -0.032 0.000 0.642 16 G HN 0.648 nan 8.290 nan 0.000 0.536 17 D N 0.033 120.411 120.400 -0.038 0.000 2.332 17 D HA 0.520 5.160 4.640 0.000 0.000 0.252 17 D C 0.202 176.469 176.300 -0.055 0.000 1.050 17 D CA -0.501 53.477 54.000 -0.037 0.000 0.970 17 D CB 0.880 41.665 40.800 -0.025 0.000 1.141 17 D HN 0.154 nan 8.370 nan 0.000 0.485 18 K N 1.540 121.909 120.400 -0.053 0.000 2.281 18 K HA 0.421 4.741 4.320 0.000 0.000 0.272 18 K C -1.193 175.367 176.600 -0.068 0.000 1.048 18 K CA -0.635 55.609 56.287 -0.071 0.000 0.898 18 K CB 0.997 33.462 32.500 -0.060 0.000 1.128 18 K HN 0.152 nan 8.250 nan 0.000 0.460 19 V N 3.739 123.597 119.914 -0.094 0.000 2.581 19 V HA 0.575 4.695 4.120 0.000 0.000 0.303 19 V C -1.184 174.851 176.094 -0.098 0.000 1.041 19 V CA -0.128 62.126 62.300 -0.076 0.000 0.907 19 V CB 2.211 33.995 31.823 -0.065 0.000 0.994 19 V HN 0.875 nan 8.190 nan 0.000 0.442 20 T N 7.800 122.319 114.554 -0.058 0.000 2.928 20 T HA 0.540 4.890 4.350 0.000 0.000 0.296 20 T C -0.570 174.126 174.700 -0.006 0.000 1.000 20 T CA -0.471 61.596 62.100 -0.055 0.000 0.989 20 T CB 1.286 70.135 68.868 -0.032 0.000 1.005 20 T HN 0.812 nan 8.240 nan 0.000 0.442 21 M N 0.995 120.592 119.600 -0.005 0.000 2.383 21 M HA 0.699 5.179 4.480 0.000 0.000 0.325 21 M C -0.642 175.771 176.300 0.189 0.000 1.092 21 M CA -0.717 54.638 55.300 0.091 0.000 0.961 21 M CB 1.552 34.225 32.600 0.122 0.000 1.672 21 M HN 0.282 nan 8.290 nan 0.000 0.438 22 T N 1.283 115.968 114.554 0.218 0.000 2.902 22 T HA 0.518 4.869 4.350 0.000 0.000 0.280 22 T C -0.826 174.072 174.700 0.331 0.000 0.992 22 T CA -0.533 61.724 62.100 0.262 0.000 1.015 22 T CB 1.453 70.422 68.868 0.169 0.000 1.044 22 T HN 0.865 nan 8.240 nan 0.000 0.520 23 c N 2.404 121.187 118.600 0.304 0.000 3.027 23 c HA 0.565 5.135 4.570 0.000 0.000 0.350 23 c C -0.323 173.862 174.090 0.158 0.000 1.042 23 c CA -0.593 55.858 56.329 0.204 0.000 1.350 23 c CB -0.895 41.672 42.510 0.096 0.000 1.809 23 c HN 0.827 nan 8.230 nan 0.000 0.513 24 S N 3.172 118.944 115.700 0.119 0.000 2.554 24 S HA 0.818 5.288 4.470 0.000 0.000 0.278 24 S C 0.192 174.829 174.600 0.061 0.000 1.242 24 S CA -0.196 58.065 58.200 0.102 0.000 1.051 24 S CB 1.553 64.801 63.200 0.081 0.000 0.986 24 S HN 1.212 nan 8.310 nan 0.000 0.502 25 A N 1.597 124.456 122.820 0.065 0.000 2.317 25 A HA 0.583 4.903 4.320 0.000 0.000 0.327 25 A C 1.202 178.803 177.584 0.028 0.000 1.178 25 A CA -0.512 51.541 52.037 0.027 0.000 0.817 25 A CB 0.655 19.668 19.000 0.022 0.000 1.189 25 A HN 0.875 nan 8.150 nan 0.000 0.489 26 S N 1.929 117.635 115.700 0.010 0.000 2.370 26 S HA -0.107 4.363 4.470 0.000 0.000 0.226 26 S C 1.271 175.880 174.600 0.015 0.000 1.033 26 S CA 1.974 60.180 58.200 0.010 0.000 1.011 26 S CB -0.359 62.841 63.200 -0.001 0.000 0.852 26 S HN 0.656 nan 8.310 nan 0.000 0.457 27 S N 0.075 115.783 115.700 0.013 0.000 4.213 27 S HA 0.599 5.069 4.470 0.000 0.000 0.205 27 S C -0.061 174.559 174.600 0.033 0.000 1.008 27 S CA -0.600 57.611 58.200 0.019 0.000 1.742 27 S CB 0.477 63.685 63.200 0.013 0.000 0.754 27 S HN 0.364 nan 8.310 nan 0.000 0.715 28 S N 1.028 116.750 115.700 0.036 0.000 2.519 28 S HA 0.708 5.178 4.470 0.000 0.000 0.309 28 S C -0.744 173.890 174.600 0.057 0.000 1.100 28 S CA -0.632 57.602 58.200 0.057 0.000 1.059 28 S CB 0.761 63.993 63.200 0.053 0.000 1.008 28 S HN 0.522 nan 8.310 nan 0.000 0.478 29 V N 1.751 121.715 119.914 0.083 0.000 3.155 29 V HA 1.048 5.168 4.120 0.000 0.000 0.313 29 V C -0.709 175.445 176.094 0.100 0.000 1.162 29 V CA -0.970 61.347 62.300 0.028 0.000 1.048 29 V CB 1.722 33.475 31.823 -0.117 0.000 1.092 29 V HN 0.911 nan 8.190 nan 0.000 0.447 30 S N -0.927 114.788 115.700 0.025 0.000 2.548 30 S HA 0.683 5.153 4.470 0.000 0.000 0.278 30 S C -1.177 173.452 174.600 0.047 0.000 1.150 30 S CA -0.583 57.663 58.200 0.076 0.000 0.907 30 S CB 0.674 63.985 63.200 0.184 0.000 1.108 30 S HN 1.712 nan 8.310 nan 0.000 0.459 31 Y N 0.525 120.845 120.300 0.034 0.000 3.128 31 Y HA -0.165 4.386 4.550 0.000 0.000 0.187 31 Y C 0.368 176.143 175.900 -0.209 0.000 1.597 31 Y CA -0.280 57.828 58.100 0.012 0.000 1.183 31 Y CB -1.880 36.615 38.460 0.059 0.000 1.454 31 Y HN 0.697 nan 8.280 nan 0.000 0.460 32 I N 0.775 121.146 120.570 -0.332 0.000 3.194 32 I HA 0.061 4.231 4.170 0.000 0.000 0.283 32 I C 1.103 177.153 176.117 -0.112 0.000 1.199 32 I CA 0.036 61.041 61.300 -0.492 0.000 1.328 32 I CB 0.240 37.777 38.000 -0.772 0.000 1.404 32 I HN 0.314 nan 8.210 nan 0.000 0.618 33 H N 1.058 120.025 119.070 -0.172 0.000 2.855 33 H HA 0.531 5.088 4.556 0.001 0.000 0.363 33 H C -1.425 173.828 175.328 -0.126 0.000 1.185 33 H CA -0.945 55.104 56.048 0.001 0.000 1.174 33 H CB 1.393 31.230 29.762 0.125 0.000 1.857 33 H HN 0.495 nan 8.280 nan 0.000 0.565 34 W N 0.515 121.953 121.300 0.229 0.000 3.259 34 W HA 0.443 5.103 4.660 -0.000 0.000 0.331 34 W C -1.413 175.225 176.519 0.197 0.000 1.144 34 W CA -0.544 56.997 57.345 0.326 0.000 1.227 34 W CB 1.204 30.847 29.460 0.305 0.000 1.371 34 W HN 0.313 nan 8.180 nan 0.000 0.491 35 Y N 1.383 122.062 120.300 0.631 0.000 2.446 35 Y HA 0.424 4.974 4.550 0.000 0.000 0.345 35 Y C 0.019 176.079 175.900 0.267 0.000 0.984 35 Y CA -1.434 56.922 58.100 0.426 0.000 1.058 35 Y CB 2.102 40.778 38.460 0.361 0.000 1.220 35 Y HN 0.322 nan 8.280 nan 0.000 0.455 36 Q N 2.865 122.764 119.800 0.165 0.000 2.293 36 Q HA 0.375 4.715 4.340 0.000 0.000 0.261 36 Q C -1.382 174.432 176.000 -0.309 0.000 0.960 36 Q CA -0.789 54.872 55.803 -0.238 0.000 0.882 36 Q CB 1.479 29.721 28.738 -0.826 0.000 1.275 36 Q HN 0.810 nan 8.270 nan 0.000 0.445 37 Q N 3.947 123.470 119.800 -0.461 0.000 2.337 37 Q HA 0.329 4.669 4.340 0.000 0.000 0.264 37 Q C -1.444 174.337 176.000 -0.365 0.000 1.007 37 Q CA -0.484 55.105 55.803 -0.356 0.000 0.727 37 Q CB 1.287 29.811 28.738 -0.356 0.000 1.256 37 Q HN 0.520 nan 8.270 nan 0.000 0.467 38 K N 1.380 121.615 120.400 -0.275 0.000 2.098 38 K HA 0.381 4.701 4.320 0.000 0.000 0.261 38 K C -0.228 176.281 176.600 -0.151 0.000 0.987 38 K CA -0.569 55.585 56.287 -0.221 0.000 0.916 38 K CB 1.330 33.720 32.500 -0.182 0.000 1.039 38 K HN 0.530 nan 8.250 nan 0.000 0.455 39 S N 0.737 116.364 115.700 -0.121 0.000 2.573 39 S HA 0.066 4.536 4.470 0.000 0.000 0.297 39 S C 1.276 175.837 174.600 -0.065 0.000 1.280 39 S CA 0.914 59.065 58.200 -0.081 0.000 1.061 39 S CB 0.230 63.395 63.200 -0.058 0.000 0.812 39 S HN 0.953 nan 8.310 nan 0.000 0.500 40 G N 2.272 111.042 108.800 -0.051 0.000 2.179 40 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 40 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 40 G C 0.162 175.039 174.900 -0.038 0.000 0.977 40 G CA 0.343 45.420 45.100 -0.039 0.000 0.641 40 G HN 1.138 nan 8.290 nan 0.000 0.533 41 T N -0.930 113.593 114.554 -0.050 0.000 2.908 41 T HA 0.746 5.096 4.350 0.000 0.000 0.290 41 T C 0.375 175.052 174.700 -0.039 0.000 1.034 41 T CA 0.322 62.397 62.100 -0.041 0.000 1.010 41 T CB 1.941 70.781 68.868 -0.047 0.000 1.068 41 T HN 1.365 nan 8.240 nan 0.000 0.481 42 S N 1.609 117.298 115.700 -0.018 0.000 2.584 42 S HA 0.390 4.860 4.470 0.000 0.000 0.270 42 S C -2.504 172.098 174.600 0.002 0.000 1.346 42 S CA -0.926 57.270 58.200 -0.008 0.000 1.018 42 S CB -0.731 62.474 63.200 0.009 0.000 0.899 42 S HN 0.594 nan 8.310 nan 0.000 0.542 43 P HA 0.330 nan 4.420 nan 0.000 0.269 43 P C -0.796 176.596 177.300 0.153 0.000 1.217 43 P CA -0.198 62.946 63.100 0.072 0.000 0.783 43 P CB 0.312 32.066 31.700 0.090 0.000 0.898 44 K N 1.093 121.613 120.400 0.199 0.000 2.471 44 K HA 0.316 4.636 4.320 0.000 0.000 0.252 44 K C -0.560 176.250 176.600 0.350 0.000 0.938 44 K CA -0.781 55.646 56.287 0.233 0.000 0.796 44 K CB 1.142 33.726 32.500 0.140 0.000 1.161 44 K HN 0.156 nan 8.250 nan 0.000 0.425 45 R N 4.079 124.751 120.500 0.286 0.000 2.457 45 R HA -0.024 4.316 4.340 0.000 0.000 0.335 45 R C 0.146 176.598 176.300 0.253 0.000 1.003 45 R CA 0.392 56.545 56.100 0.087 0.000 1.003 45 R CB 0.150 30.431 30.300 -0.032 0.000 0.950 45 R HN 0.757 nan 8.270 nan 0.000 0.428 46 W N 4.369 125.632 121.300 -0.061 0.000 2.702 46 W HA 0.131 4.791 4.660 -0.000 0.000 0.310 46 W C 0.321 176.850 176.519 0.017 0.000 1.084 46 W CA -0.024 57.295 57.345 -0.043 0.000 1.511 46 W CB 0.245 29.683 29.460 -0.037 0.000 1.223 46 W HN 0.385 nan 8.180 nan 0.000 0.482 47 I N 0.277 121.021 120.570 0.291 0.000 2.607 47 I HA 0.250 4.420 4.170 0.000 0.000 0.305 47 I C -0.723 175.625 176.117 0.386 0.000 0.995 47 I CA -0.956 60.489 61.300 0.242 0.000 1.148 47 I CB 1.626 39.776 38.000 0.249 0.000 1.323 47 I HN 0.064 nan 8.210 nan 0.000 0.461 48 Y N 0.724 121.108 120.300 0.141 0.000 2.655 48 Y HA 0.393 4.943 4.550 0.000 0.000 0.336 48 Y C -0.450 175.608 175.900 0.264 0.000 1.154 48 Y CA -1.416 56.752 58.100 0.114 0.000 1.055 48 Y CB 0.820 39.125 38.460 -0.258 0.000 1.295 48 Y HN 0.560 nan 8.280 nan 0.000 0.465 49 D N 1.640 122.397 120.400 0.596 0.000 2.701 49 D HA -0.213 4.427 4.640 0.000 0.000 0.235 49 D C 0.651 177.127 176.300 0.294 0.000 1.155 49 D CA 1.983 56.292 54.000 0.516 0.000 0.649 49 D CB -1.288 39.756 40.800 0.407 0.000 1.050 49 D HN 0.969 nan 8.370 nan 0.000 0.425 50 T N -3.111 111.612 114.554 0.282 0.000 11.087 50 T HA -0.294 4.057 4.350 0.000 0.000 0.385 50 T C 0.792 175.637 174.700 0.242 0.000 1.679 50 T CA 2.345 64.603 62.100 0.264 0.000 2.690 50 T CB -1.232 67.735 68.868 0.165 0.000 2.619 50 T HN 0.790 nan 8.240 nan 0.000 0.900 51 S N -0.786 114.972 115.700 0.096 0.000 2.885 51 S HA 0.361 4.831 4.470 0.000 0.000 0.238 51 S C -0.756 173.775 174.600 -0.114 0.000 0.766 51 S CA -0.814 57.400 58.200 0.024 0.000 1.089 51 S CB 0.344 63.561 63.200 0.029 0.000 1.396 51 S HN 0.455 nan 8.310 nan 0.000 0.509 52 K N 2.547 122.764 120.400 -0.305 0.000 2.354 52 K HA 0.442 4.762 4.320 0.000 0.000 0.257 52 K C -0.214 176.169 176.600 -0.361 0.000 1.062 52 K CA -0.494 55.491 56.287 -0.504 0.000 0.971 52 K CB 1.009 32.808 32.500 -1.170 0.000 1.305 52 K HN 0.412 nan 8.250 nan 0.000 0.449 53 L N 2.089 123.201 121.223 -0.185 0.000 2.529 53 L HA 0.010 4.350 4.340 0.000 0.000 0.287 53 L C 0.752 177.576 176.870 -0.077 0.000 1.241 53 L CA 0.493 55.229 54.840 -0.174 0.000 0.857 53 L CB -0.139 41.799 42.059 -0.201 0.000 1.113 53 L HN 0.545 nan 8.230 nan 0.000 0.504 54 T N 0.905 115.394 114.554 -0.109 0.000 2.882 54 T HA 0.019 4.369 4.350 0.000 0.000 0.287 54 T C 0.492 175.120 174.700 -0.120 0.000 1.014 54 T CA -0.484 61.603 62.100 -0.021 0.000 1.049 54 T CB 1.300 70.128 68.868 -0.067 0.000 1.001 54 T HN 0.661 nan 8.240 nan 0.000 0.525 55 S N 1.024 116.689 115.700 -0.059 0.000 2.752 55 S HA 0.319 4.789 4.470 0.000 0.000 0.329 55 S C 1.376 175.912 174.600 -0.106 0.000 1.204 55 S CA 0.739 58.898 58.200 -0.068 0.000 1.252 55 S CB -1.336 61.843 63.200 -0.036 0.000 1.053 55 S HN 1.125 nan 8.310 nan 0.000 0.533 56 G N 3.262 111.976 108.800 -0.143 0.000 2.545 56 G HA2 -0.204 3.756 3.960 0.000 0.000 0.195 56 G HA3 -0.204 3.756 3.960 0.000 0.000 0.195 56 G C 0.013 174.746 174.900 -0.277 0.000 1.009 56 G CA -0.228 44.781 45.100 -0.152 0.000 0.703 56 G HN 0.900 nan 8.290 nan 0.000 0.479 57 V N 3.638 123.255 119.914 -0.496 0.000 2.540 57 V HA 0.309 4.429 4.120 0.000 0.000 0.297 57 V C -1.289 174.580 176.094 -0.376 0.000 1.024 57 V CA -0.535 61.277 62.300 -0.813 0.000 1.105 57 V CB 0.789 31.890 31.823 -1.204 0.000 0.938 57 V HN 0.202 nan 8.190 nan 0.000 0.482 58 P HA -0.012 nan 4.420 nan 0.000 0.265 58 P C 0.726 178.057 177.300 0.052 0.000 1.187 58 P CA 0.069 63.184 63.100 0.026 0.000 0.766 58 P CB 0.426 32.249 31.700 0.206 0.000 0.820 59 V N 3.410 123.336 119.914 0.021 0.000 3.590 59 V HA -0.107 4.013 4.120 0.000 0.000 0.272 59 V C 2.212 178.324 176.094 0.029 0.000 1.233 59 V CA 1.108 63.413 62.300 0.007 0.000 1.182 59 V CB -1.423 30.393 31.823 -0.013 0.000 0.901 59 V HN 0.589 nan 8.190 nan 0.000 0.485 60 R N -0.057 120.495 120.500 0.087 0.000 2.090 60 R HA -0.032 4.309 4.340 0.000 0.000 0.228 60 R C 0.576 176.813 176.300 -0.104 0.000 1.110 60 R CA 0.788 56.889 56.100 0.002 0.000 0.973 60 R CB 0.047 30.372 30.300 0.042 0.000 0.869 60 R HN 0.413 nan 8.270 nan 0.000 0.440 61 F N 0.647 120.546 119.950 -0.084 0.000 2.429 61 F HA 0.155 4.682 4.527 0.000 0.000 0.348 61 F C 0.395 176.110 175.800 -0.142 0.000 1.109 61 F CA -0.056 57.872 58.000 -0.120 0.000 1.232 61 F CB 1.524 40.438 39.000 -0.143 0.000 1.157 61 F HN -0.030 nan 8.300 nan 0.000 0.564 62 S N 0.849 116.538 115.700 -0.020 0.000 2.572 62 S HA 0.792 5.262 4.470 0.000 0.000 0.274 62 S C -0.614 173.950 174.600 -0.060 0.000 1.150 62 S CA -0.845 57.330 58.200 -0.043 0.000 0.944 62 S CB 1.323 64.488 63.200 -0.058 0.000 1.071 62 S HN 0.935 nan 8.310 nan 0.000 0.479 63 G N 0.516 109.311 108.800 -0.010 0.000 2.437 63 G HA2 0.751 4.711 3.960 0.000 0.000 0.319 63 G HA3 0.751 4.711 3.960 0.000 0.000 0.319 63 G C -0.476 174.490 174.900 0.110 0.000 1.158 63 G CA -0.457 44.688 45.100 0.075 0.000 0.899 63 G HN 1.266 nan 8.290 nan 0.000 0.502 64 S N -1.316 114.511 115.700 0.212 0.000 2.671 64 S HA 0.810 5.281 4.470 0.000 0.000 0.270 64 S C -0.119 174.592 174.600 0.185 0.000 1.166 64 S CA 0.987 59.269 58.200 0.137 0.000 0.868 64 S CB 0.894 64.125 63.200 0.052 0.000 1.190 64 S HN 2.660 nan 8.310 nan 0.000 0.494 65 G N 0.497 109.260 108.800 -0.062 0.000 2.373 65 G HA2 0.452 4.412 3.960 0.000 0.000 0.634 65 G HA3 0.452 4.412 3.960 0.000 0.000 0.634 65 G C -0.669 173.722 174.900 -0.849 0.000 1.267 65 G CA 0.405 45.233 45.100 -0.452 0.000 1.008 65 G HN 2.341 nan 8.290 nan 0.000 0.497 66 S N -1.979 112.786 115.700 -1.558 0.000 2.639 66 S HA 0.619 5.089 4.470 0.000 0.000 0.319 66 S C 1.356 175.643 174.600 -0.522 0.000 0.991 66 S CA 0.685 58.356 58.200 -0.881 0.000 0.858 66 S CB 1.017 63.993 63.200 -0.374 0.000 1.068 66 S HN 3.038 nan 8.310 nan 0.000 0.458 67 G N 3.148 111.907 108.800 -0.069 0.000 4.297 67 G HA2 -0.485 3.475 3.960 0.000 0.000 0.359 67 G HA3 -0.485 3.475 3.960 0.000 0.000 0.359 67 G C 1.276 176.304 174.900 0.214 0.000 1.454 67 G CA 2.061 47.239 45.100 0.130 0.000 1.272 67 G HN 1.982 nan 8.290 nan 0.000 0.797 68 T N -0.759 113.843 114.554 0.081 0.000 3.031 68 T HA 0.422 4.772 4.350 0.000 0.000 0.254 68 T C 0.973 175.750 174.700 0.128 0.000 1.060 68 T CA 1.922 64.078 62.100 0.094 0.000 1.135 68 T CB -0.183 68.708 68.868 0.039 0.000 0.896 68 T HN 1.096 nan 8.240 nan 0.000 0.472 69 S N -0.090 115.641 115.700 0.051 0.000 2.571 69 S HA 0.690 5.160 4.470 0.000 0.000 0.284 69 S C -1.946 172.638 174.600 -0.028 0.000 1.128 69 S CA -0.745 57.509 58.200 0.090 0.000 0.970 69 S CB 0.713 63.933 63.200 0.034 0.000 1.039 69 S HN 0.314 nan 8.310 nan 0.000 0.485 70 Y N 1.333 121.677 120.300 0.074 0.000 2.662 70 Y HA 0.790 5.340 4.550 0.000 0.000 0.335 70 Y C 0.541 176.594 175.900 0.254 0.000 1.066 70 Y CA -0.548 57.634 58.100 0.135 0.000 1.116 70 Y CB 2.017 40.544 38.460 0.113 0.000 1.308 70 Y HN 0.794 nan 8.280 nan 0.000 0.502 71 S N 0.671 116.684 115.700 0.522 0.000 2.625 71 S HA 0.794 5.264 4.470 0.000 0.000 0.271 71 S C -2.081 172.728 174.600 0.349 0.000 1.161 71 S CA -0.872 57.596 58.200 0.446 0.000 0.820 71 S CB 1.807 65.120 63.200 0.188 0.000 1.137 71 S HN 0.871 nan 8.310 nan 0.000 0.470 72 L N 0.871 122.025 121.223 -0.115 0.000 2.431 72 L HA 0.868 5.208 4.340 0.000 0.000 0.266 72 L C -1.412 175.252 176.870 -0.343 0.000 0.978 72 L CA -0.040 54.469 54.840 -0.552 0.000 0.822 72 L CB 2.108 43.168 42.059 -1.664 0.000 1.310 72 L HN 0.948 nan 8.230 nan 0.000 0.409 73 T N 4.893 119.282 114.554 -0.273 0.000 2.906 73 T HA 0.622 4.972 4.350 0.000 0.000 0.295 73 T C -0.736 173.758 174.700 -0.344 0.000 1.075 73 T CA -0.399 61.555 62.100 -0.244 0.000 1.005 73 T CB 1.868 70.645 68.868 -0.151 0.000 1.136 73 T HN 0.454 nan 8.240 nan 0.000 0.498 74 I N 2.595 122.943 120.570 -0.370 0.000 2.448 74 I HA 0.307 4.477 4.170 0.000 0.000 0.281 74 I C -0.295 175.647 176.117 -0.292 0.000 1.027 74 I CA -0.837 60.159 61.300 -0.507 0.000 1.111 74 I CB 1.367 38.971 38.000 -0.658 0.000 1.236 74 I HN 0.426 nan 8.210 nan 0.000 0.452 75 N N 4.766 123.328 118.700 -0.229 0.000 2.405 75 N HA 0.112 4.852 4.740 0.000 0.000 0.260 75 N C -0.444 174.989 175.510 -0.129 0.000 1.152 75 N CA 0.687 53.652 53.050 -0.141 0.000 0.948 75 N CB 0.713 39.138 38.487 -0.103 0.000 1.111 75 N HN 0.634 nan 8.380 nan 0.000 0.485 76 T N 1.452 115.943 114.554 -0.105 0.000 2.260 76 T HA -0.221 4.129 4.350 0.000 0.000 0.543 76 T C 0.233 174.872 174.700 -0.103 0.000 0.855 76 T CA 0.485 62.536 62.100 -0.081 0.000 2.888 76 T CB -1.097 67.737 68.868 -0.058 0.000 1.762 76 T HN 0.657 nan 8.240 nan 0.000 0.477 77 M N 2.559 122.096 119.600 -0.105 0.000 2.255 77 M HA 0.687 5.167 4.480 0.000 0.000 0.336 77 M C 0.081 176.356 176.300 -0.040 0.000 1.135 77 M CA -0.114 55.121 55.300 -0.108 0.000 1.145 77 M CB 0.941 33.483 32.600 -0.097 0.000 1.473 77 M HN 0.211 nan 8.290 nan 0.000 0.462 78 E N 1.872 122.074 120.200 0.002 0.000 2.264 78 E HA 0.479 4.829 4.350 0.000 0.000 0.260 78 E C 0.524 177.143 176.600 0.032 0.000 0.961 78 E CA -0.109 56.305 56.400 0.022 0.000 0.834 78 E CB 1.642 31.374 29.700 0.053 0.000 1.230 78 E HN 0.875 nan 8.360 nan 0.000 0.412 79 A N 1.059 123.885 122.820 0.011 0.000 1.933 79 A HA -0.208 4.112 4.320 0.000 0.000 0.218 79 A C 1.436 179.030 177.584 0.017 0.000 1.175 79 A CA 1.905 53.940 52.037 -0.005 0.000 0.628 79 A CB -0.695 18.284 19.000 -0.036 0.000 0.814 79 A HN 0.668 nan 8.150 nan 0.000 0.444 80 E N -0.217 120.008 120.200 0.041 0.000 2.520 80 E HA -0.091 4.259 4.350 0.000 0.000 0.201 80 E C -0.181 176.481 176.600 0.104 0.000 1.122 80 E CA 0.773 57.206 56.400 0.054 0.000 0.896 80 E CB -0.174 29.567 29.700 0.068 0.000 0.891 80 E HN 0.432 nan 8.360 nan 0.000 0.533 81 D N 0.978 121.459 120.400 0.136 0.000 2.369 81 D HA 0.125 4.765 4.640 0.000 0.000 0.211 81 D C 0.130 176.519 176.300 0.148 0.000 1.077 81 D CA 0.088 54.239 54.000 0.252 0.000 0.842 81 D CB 0.469 41.447 40.800 0.297 0.000 0.947 81 D HN 0.314 nan 8.370 nan 0.000 0.509 82 A N 0.864 123.704 122.820 0.033 0.000 2.491 82 A HA 0.538 4.859 4.320 0.000 0.000 0.261 82 A C 0.468 177.967 177.584 -0.142 0.000 1.101 82 A CA 0.446 52.463 52.037 -0.034 0.000 0.772 82 A CB 0.069 19.042 19.000 -0.044 0.000 1.043 82 A HN 0.210 nan 8.150 nan 0.000 0.501 83 A N 2.114 124.777 122.820 -0.262 0.000 2.375 83 A HA 0.710 5.030 4.320 0.000 0.000 0.299 83 A C -0.406 176.818 177.584 -0.601 0.000 1.044 83 A CA -0.286 51.477 52.037 -0.455 0.000 0.585 83 A CB 0.118 18.748 19.000 -0.617 0.000 1.438 83 A HN 0.953 nan 8.150 nan 0.000 0.574 84 T N 1.284 115.422 114.554 -0.693 0.000 2.791 84 T HA 0.589 4.939 4.350 0.000 0.000 0.288 84 T C -1.329 172.886 174.700 -0.807 0.000 0.999 84 T CA 0.230 61.953 62.100 -0.629 0.000 0.952 84 T CB 0.059 68.630 68.868 -0.494 0.000 0.938 84 T HN 0.356 nan 8.240 nan 0.000 0.444 85 Y N 2.072 122.273 120.300 -0.165 0.000 2.313 85 Y HA 0.399 4.949 4.550 -0.000 0.000 0.332 85 Y C 0.043 176.082 175.900 0.231 0.000 1.071 85 Y CA -0.890 57.216 58.100 0.009 0.000 1.169 85 Y CB 0.935 39.475 38.460 0.133 0.000 1.192 85 Y HN 0.603 nan 8.280 nan 0.000 0.487 86 Y N 2.961 123.574 120.300 0.521 0.000 2.328 86 Y HA 0.362 4.912 4.550 0.000 0.000 0.333 86 Y C 0.072 176.276 175.900 0.508 0.000 0.958 86 Y CA -1.377 56.972 58.100 0.414 0.000 1.167 86 Y CB 1.077 39.665 38.460 0.213 0.000 1.151 86 Y HN 0.693 nan 8.280 nan 0.000 0.470 87 c N 3.100 121.919 118.600 0.365 0.000 2.463 87 c HA 0.615 5.185 4.570 0.000 0.000 0.380 87 c C -0.318 173.772 174.090 0.000 0.000 1.264 87 c CA -0.388 55.773 56.329 -0.280 0.000 2.161 87 c CB 1.016 42.906 42.510 -1.034 0.000 2.515 87 c HN 0.841 nan 8.230 nan 0.000 0.565 88 Q N 2.176 121.966 119.800 -0.016 0.000 2.379 88 Q HA 0.572 4.912 4.340 0.000 0.000 0.278 88 Q C -1.521 174.344 176.000 -0.224 0.000 1.068 88 Q CA -0.069 55.696 55.803 -0.065 0.000 0.816 88 Q CB 2.491 31.262 28.738 0.057 0.000 1.387 88 Q HN 1.017 nan 8.270 nan 0.000 0.413 89 Q N 1.595 121.212 119.800 -0.305 0.000 2.433 89 Q HA 0.573 4.913 4.340 0.000 0.000 0.279 89 Q C -1.243 174.665 176.000 -0.153 0.000 1.105 89 Q CA -0.546 55.090 55.803 -0.277 0.000 0.815 89 Q CB 1.556 30.135 28.738 -0.265 0.000 1.403 89 Q HN 0.706 nan 8.270 nan 0.000 0.435 90 W N 1.970 123.110 121.300 -0.266 0.000 0.964 90 W HA 0.268 4.928 4.660 0.000 0.000 0.236 90 W C -0.146 176.313 176.519 -0.101 0.000 0.808 90 W CA 0.008 57.244 57.345 -0.180 0.000 1.603 90 W CB 0.527 29.903 29.460 -0.139 0.000 0.931 90 W HN 0.891 nan 8.180 nan 0.000 0.416 91 S N -0.028 115.755 115.700 0.138 0.000 2.593 91 S HA 0.285 4.755 4.470 0.000 0.000 0.217 91 S C 0.312 174.984 174.600 0.119 0.000 0.966 91 S CA 0.335 58.596 58.200 0.102 0.000 0.914 91 S CB 0.146 63.384 63.200 0.064 0.000 0.776 91 S HN -0.037 nan 8.310 nan 0.000 0.523 92 S N 0.544 116.333 115.700 0.147 0.000 2.649 92 S HA 0.328 4.798 4.470 0.000 0.000 0.274 92 S C -1.132 173.562 174.600 0.157 0.000 1.176 92 S CA -0.813 57.464 58.200 0.130 0.000 0.988 92 S CB 0.998 64.231 63.200 0.054 0.000 1.071 92 S HN 0.595 nan 8.310 nan 0.000 0.478 93 H N 3.969 123.109 119.070 0.116 0.000 2.629 93 H HA 0.484 5.040 4.556 0.000 0.000 0.357 93 H C -2.034 173.275 175.328 -0.031 0.000 1.121 93 H CA -0.670 55.421 56.048 0.072 0.000 1.406 93 H CB 0.684 30.539 29.762 0.155 0.000 1.456 93 H HN 0.331 nan 8.280 nan 0.000 0.579 94 P HA 0.084 nan 4.420 nan 0.000 0.282 94 P C -0.974 175.896 177.300 -0.715 0.000 1.259 94 P CA -0.899 61.710 63.100 -0.818 0.000 0.826 94 P CB 1.256 32.640 31.700 -0.525 0.000 1.064 95 Q N 1.079 120.156 119.800 -1.204 0.000 2.469 95 Q HA 0.204 4.544 4.340 0.000 0.000 0.279 95 Q C -0.433 175.142 176.000 -0.709 0.000 1.097 95 Q CA 0.450 55.619 55.803 -1.057 0.000 0.951 95 Q CB -0.808 26.975 28.738 -1.592 0.000 1.297 95 Q HN 0.609 nan 8.270 nan 0.000 0.465 96 T N -1.471 112.714 114.554 -0.615 0.000 2.982 96 T HA 0.658 5.008 4.350 0.000 0.000 0.321 96 T C -0.823 173.593 174.700 -0.473 0.000 1.229 96 T CA -0.779 61.047 62.100 -0.456 0.000 1.044 96 T CB 0.547 69.257 68.868 -0.264 0.000 1.184 96 T HN 0.376 nan 8.240 nan 0.000 0.477 97 F N 0.858 120.678 119.950 -0.217 0.000 2.450 97 F HA 0.760 5.287 4.527 -0.000 0.000 0.328 97 F C 1.393 177.082 175.800 -0.186 0.000 1.068 97 F CA -0.267 57.607 58.000 -0.210 0.000 1.007 97 F CB 1.177 39.999 39.000 -0.296 0.000 1.251 97 F HN 1.007 nan 8.300 nan 0.000 0.492 98 G N -0.347 108.502 108.800 0.082 0.000 2.557 98 G HA2 0.404 4.364 3.960 0.000 0.000 0.292 98 G HA3 0.404 4.364 3.960 0.000 0.000 0.292 98 G C 0.896 175.784 174.900 -0.020 0.000 1.237 98 G CA -0.314 44.806 45.100 0.034 0.000 0.978 98 G HN 0.887 nan 8.290 nan 0.000 0.498 99 G N -1.586 107.236 108.800 0.036 0.000 2.650 99 G HA2 0.461 4.421 3.960 0.000 0.000 0.214 99 G HA3 0.461 4.421 3.960 0.000 0.000 0.214 99 G C 0.999 175.974 174.900 0.125 0.000 1.136 99 G CA 0.992 46.108 45.100 0.025 0.000 0.789 99 G HN 1.981 nan 8.290 nan 0.000 0.536 100 G N -1.804 107.169 108.800 0.288 0.000 2.712 100 G HA2 0.161 4.121 3.960 0.000 0.000 0.686 100 G HA3 0.161 4.121 3.960 0.000 0.000 0.686 100 G C -0.586 174.513 174.900 0.330 0.000 1.321 100 G CA -0.344 45.095 45.100 0.565 0.000 0.813 100 G HN 0.672 nan 8.290 nan 0.000 0.599 101 T N 1.706 116.431 114.554 0.284 0.000 2.881 101 T HA 0.581 4.931 4.350 0.000 0.000 0.290 101 T C -0.128 174.631 174.700 0.098 0.000 1.000 101 T CA -0.695 61.527 62.100 0.204 0.000 0.978 101 T CB 1.820 70.847 68.868 0.265 0.000 0.997 101 T HN 0.610 nan 8.240 nan 0.000 0.443 102 K N 2.639 123.074 120.400 0.059 0.000 2.316 102 K HA 0.463 4.783 4.320 0.000 0.000 0.267 102 K C -0.908 175.705 176.600 0.022 0.000 1.025 102 K CA -0.823 55.458 56.287 -0.010 0.000 0.896 102 K CB 1.030 33.527 32.500 -0.006 0.000 1.124 102 K HN 0.286 nan 8.250 nan 0.000 0.451 103 L N 3.452 124.676 121.223 0.002 0.000 2.326 103 L HA 0.260 4.600 4.340 0.000 0.000 0.278 103 L C -0.624 176.266 176.870 0.034 0.000 1.092 103 L CA 0.435 55.311 54.840 0.059 0.000 0.810 103 L CB 0.866 43.007 42.059 0.137 0.000 1.153 103 L HN 0.578 nan 8.230 nan 0.000 0.439 104 E N 5.061 125.297 120.200 0.060 0.000 2.272 104 E HA 0.457 4.808 4.350 0.000 0.000 0.269 104 E C -1.209 175.441 176.600 0.084 0.000 0.877 104 E CA -0.659 55.789 56.400 0.080 0.000 0.755 104 E CB 2.209 31.978 29.700 0.114 0.000 1.192 104 E HN 0.496 nan 8.360 nan 0.000 0.422 105 I N 2.561 123.176 120.570 0.075 0.000 2.385 105 I HA 0.283 4.453 4.170 0.000 0.000 0.294 105 I C -0.213 175.945 176.117 0.068 0.000 0.988 105 I CA -0.713 60.612 61.300 0.041 0.000 1.265 105 I CB 0.592 38.579 38.000 -0.022 0.000 1.388 105 I HN 0.266 nan 8.210 nan 0.000 0.480 106 L N 6.911 128.156 121.223 0.038 0.000 2.264 106 L HA 0.554 4.894 4.340 0.000 0.000 0.289 106 L C 0.094 176.875 176.870 -0.147 0.000 1.044 106 L CA -0.506 54.362 54.840 0.048 0.000 0.807 106 L CB 0.845 42.956 42.059 0.087 0.000 1.192 106 L HN 0.769 nan 8.230 nan 0.000 0.425 107 R N 2.696 122.912 120.500 -0.474 0.000 2.922 107 R HA 0.901 5.241 4.340 0.000 0.000 0.256 107 R C -0.712 175.350 176.300 -0.397 0.000 1.138 107 R CA -0.910 54.914 56.100 -0.460 0.000 0.995 107 R CB 1.111 31.087 30.300 -0.540 0.000 1.226 107 R HN 0.448 nan 8.270 nan 0.000 0.481 108 A N 0.498 123.197 122.820 -0.201 0.000 2.296 108 A HA 0.230 4.550 4.320 0.000 0.000 0.264 108 A C -0.459 177.153 177.584 0.045 0.000 1.097 108 A CA -0.547 51.469 52.037 -0.034 0.000 0.811 108 A CB -0.047 18.946 19.000 -0.012 0.000 1.072 108 A HN 0.745 nan 8.150 nan 0.000 0.495 109 D N -0.145 120.352 120.400 0.162 0.000 2.474 109 D HA 0.313 4.953 4.640 0.000 0.000 0.232 109 D C 0.119 176.515 176.300 0.160 0.000 1.177 109 D CA 1.885 56.026 54.000 0.235 0.000 0.876 109 D CB 0.496 41.398 40.800 0.170 0.000 1.208 109 D HN 0.816 nan 8.370 nan 0.000 0.464 110 A N 1.004 123.930 122.820 0.176 0.000 2.913 110 A HA 0.506 4.826 4.320 0.000 0.000 0.284 110 A C 0.031 177.642 177.584 0.045 0.000 1.273 110 A CA -0.320 51.777 52.037 0.101 0.000 0.899 110 A CB 0.067 19.137 19.000 0.116 0.000 1.444 110 A HN 0.610 nan 8.150 nan 0.000 0.586 111 A N 3.608 126.379 122.820 -0.082 0.000 2.608 111 A HA 0.433 4.753 4.320 0.000 0.000 0.239 111 A C -0.752 176.809 177.584 -0.038 0.000 1.018 111 A CA 0.402 52.328 52.037 -0.185 0.000 0.766 111 A CB -0.542 18.395 19.000 -0.105 0.000 0.928 111 A HN 0.637 nan 8.150 nan 0.000 0.512 112 P HA -0.041 nan 4.420 nan 0.000 0.279 112 P C 0.127 177.490 177.300 0.105 0.000 1.452 112 P CA 0.525 63.700 63.100 0.124 0.000 1.090 112 P CB 0.170 31.864 31.700 -0.009 0.000 1.134 113 T N -1.406 113.218 114.554 0.118 0.000 3.865 113 T HA 0.204 4.555 4.350 0.000 0.000 0.234 113 T C -0.400 174.372 174.700 0.120 0.000 0.584 113 T CA -0.504 61.654 62.100 0.098 0.000 1.058 113 T CB -0.396 68.532 68.868 0.100 0.000 1.174 113 T HN 0.112 nan 8.240 nan 0.000 0.514 114 V N 1.761 121.723 119.914 0.080 0.000 3.051 114 V HA 0.672 4.792 4.120 0.000 0.000 0.306 114 V C 0.570 176.734 176.094 0.117 0.000 1.083 114 V CA -0.258 62.095 62.300 0.087 0.000 1.104 114 V CB 1.483 33.309 31.823 0.006 0.000 1.027 114 V HN 0.811 nan 8.190 nan 0.000 0.483 115 S N 2.529 118.332 115.700 0.172 0.000 2.653 115 S HA 0.422 4.892 4.470 0.000 0.000 0.268 115 S C -0.822 173.876 174.600 0.164 0.000 1.153 115 S CA -0.351 57.956 58.200 0.179 0.000 1.036 115 S CB 1.230 64.740 63.200 0.518 0.000 1.103 115 S HN 0.581 nan 8.310 nan 0.000 0.466 116 I N 3.365 123.860 120.570 -0.125 0.000 2.396 116 I HA 0.629 4.799 4.170 0.000 0.000 0.292 116 I C -1.568 174.311 176.117 -0.396 0.000 0.999 116 I CA -0.393 60.868 61.300 -0.065 0.000 1.310 116 I CB 0.235 38.244 38.000 0.014 0.000 1.404 116 I HN 0.482 nan 8.210 nan 0.000 0.496 117 F N 7.587 127.385 119.950 -0.254 0.000 2.539 117 F HA 0.482 5.009 4.527 0.000 0.000 0.328 117 F C -2.280 173.205 175.800 -0.525 0.000 1.148 117 F CA -2.464 55.306 58.000 -0.382 0.000 0.940 117 F CB 1.178 39.978 39.000 -0.333 0.000 1.194 117 F HN 0.315 nan 8.300 nan 0.000 0.438 118 P HA 0.163 nan 4.420 nan 0.000 0.271 118 P C -2.446 174.686 177.300 -0.280 0.000 1.233 118 P CA -0.952 61.707 63.100 -0.736 0.000 0.764 118 P CB 0.107 31.347 31.700 -0.765 0.000 0.825 119 P HA -0.129 nan 4.420 nan 0.000 0.257 119 P C 0.157 177.379 177.300 -0.131 0.000 1.144 119 P CA 0.749 63.694 63.100 -0.260 0.000 0.761 119 P CB -0.074 31.332 31.700 -0.489 0.000 0.734 120 S N 1.968 117.608 115.700 -0.100 0.000 2.550 120 S HA -0.049 4.421 4.470 0.000 0.000 0.285 120 S C 1.568 176.153 174.600 -0.025 0.000 1.326 120 S CA 0.226 58.395 58.200 -0.051 0.000 1.037 120 S CB 0.239 63.411 63.200 -0.046 0.000 0.838 120 S HN 0.551 nan 8.310 nan 0.000 0.519 121 S N 1.302 117.001 115.700 -0.001 0.000 2.383 121 S HA -0.158 4.312 4.470 0.000 0.000 0.227 121 S C 1.352 175.959 174.600 0.012 0.000 1.026 121 S CA 1.041 59.253 58.200 0.019 0.000 0.981 121 S CB -0.706 62.508 63.200 0.024 0.000 0.818 121 S HN 0.814 nan 8.310 nan 0.000 0.472 122 E N 1.386 121.585 120.200 -0.000 0.000 2.150 122 E HA -0.108 4.242 4.350 0.000 0.000 0.193 122 E C 2.246 178.840 176.600 -0.010 0.000 0.985 122 E CA 1.109 57.507 56.400 -0.003 0.000 0.814 122 E CB -0.259 29.438 29.700 -0.007 0.000 0.752 122 E HN 0.748 nan 8.360 nan 0.000 0.466 123 Q N 0.577 120.362 119.800 -0.024 0.000 2.079 123 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 123 Q C 2.093 178.080 176.000 -0.022 0.000 0.974 123 Q CA 0.907 56.689 55.803 -0.035 0.000 0.840 123 Q CB -0.037 28.661 28.738 -0.066 0.000 0.898 123 Q HN 0.317 nan 8.270 nan 0.000 0.430 124 L N 0.501 121.718 121.223 -0.010 0.000 2.187 124 L HA -0.138 4.202 4.340 0.000 0.000 0.213 124 L C 1.193 178.082 176.870 0.031 0.000 1.100 124 L CA 1.019 55.876 54.840 0.028 0.000 0.765 124 L CB -0.236 41.868 42.059 0.075 0.000 0.904 124 L HN 0.156 nan 8.230 nan 0.000 0.437 125 T N -0.090 114.476 114.554 0.019 0.000 3.820 125 T HA 0.125 4.475 4.350 0.000 0.000 0.224 125 T C 0.578 175.284 174.700 0.009 0.000 0.869 125 T CA 0.669 62.779 62.100 0.017 0.000 0.932 125 T CB -0.448 68.428 68.868 0.014 0.000 1.259 125 T HN 0.490 nan 8.240 nan 0.000 0.676 126 S N -1.426 114.280 115.700 0.010 0.000 4.264 126 S HA 0.306 4.776 4.470 0.000 0.000 0.079 126 S C 1.285 175.887 174.600 0.005 0.000 0.855 126 S CA -0.097 58.106 58.200 0.004 0.000 0.881 126 S CB -0.968 62.230 63.200 -0.003 0.000 0.809 126 S HN 0.747 nan 8.310 nan 0.000 0.753 127 G N 0.632 109.441 108.800 0.016 0.000 2.322 127 G HA2 -0.173 3.787 3.960 0.000 0.000 0.264 127 G HA3 -0.173 3.787 3.960 0.000 0.000 0.264 127 G C 0.860 175.767 174.900 0.011 0.000 0.992 127 G CA 0.438 45.550 45.100 0.020 0.000 0.624 127 G HN 1.768 nan 8.290 nan 0.000 0.543 128 G N -0.635 108.159 108.800 -0.010 0.000 2.507 128 G HA2 0.703 4.663 3.960 0.000 0.000 0.271 128 G HA3 0.703 4.663 3.960 0.000 0.000 0.271 128 G C -0.025 174.835 174.900 -0.068 0.000 1.189 128 G CA 0.323 45.400 45.100 -0.039 0.000 0.859 128 G HN 1.711 nan 8.290 nan 0.000 0.542 129 A N 0.804 123.547 122.820 -0.128 0.000 2.839 129 A HA 0.591 4.911 4.320 0.000 0.000 0.303 129 A C -0.215 177.170 177.584 -0.331 0.000 1.181 129 A CA -0.456 51.417 52.037 -0.274 0.000 0.808 129 A CB 0.635 19.459 19.000 -0.294 0.000 1.391 129 A HN 0.656 nan 8.150 nan 0.000 0.433 130 S N 0.948 116.473 115.700 -0.291 0.000 2.422 130 S HA 0.447 4.917 4.470 0.000 0.000 0.308 130 S C 0.040 174.465 174.600 -0.291 0.000 1.097 130 S CA -0.404 57.634 58.200 -0.269 0.000 1.099 130 S CB 1.281 64.367 63.200 -0.190 0.000 0.976 130 S HN 0.598 nan 8.310 nan 0.000 0.471 131 V N 5.174 124.900 119.914 -0.313 0.000 2.304 131 V HA 0.206 4.326 4.120 0.000 0.000 0.262 131 V C 0.197 176.286 176.094 -0.008 0.000 1.061 131 V CA -0.562 61.634 62.300 -0.173 0.000 0.872 131 V CB 0.443 32.185 31.823 -0.135 0.000 1.077 131 V HN 0.669 nan 8.190 nan 0.000 0.480 132 V N 3.543 123.444 119.914 -0.022 0.000 2.775 132 V HA 0.310 4.430 4.120 0.000 0.000 0.299 132 V C 0.295 176.457 176.094 0.114 0.000 1.062 132 V CA -0.255 62.009 62.300 -0.061 0.000 1.063 132 V CB 1.470 33.046 31.823 -0.412 0.000 0.994 132 V HN 0.954 nan 8.190 nan 0.000 0.483 133 c N 6.132 124.782 118.600 0.084 0.000 2.789 133 c HA 0.581 5.151 4.570 0.000 0.000 0.367 133 c C -0.610 173.524 174.090 0.073 0.000 1.062 133 c CA -0.840 55.544 56.329 0.092 0.000 1.297 133 c CB -0.550 41.955 42.510 -0.009 0.000 1.794 133 c HN 0.630 nan 8.230 nan 0.000 0.474 134 F N 4.462 124.497 119.950 0.141 0.000 2.375 134 F HA 0.688 5.215 4.527 0.000 0.000 0.313 134 F C 0.601 176.443 175.800 0.070 0.000 1.176 134 F CA -1.001 57.043 58.000 0.074 0.000 1.142 134 F CB 0.679 39.724 39.000 0.076 0.000 1.275 134 F HN 0.386 nan 8.300 nan 0.000 0.544 135 L N 2.287 123.694 121.223 0.308 0.000 2.549 135 L HA 0.292 4.633 4.340 0.000 0.000 0.260 135 L C -1.054 176.034 176.870 0.363 0.000 1.109 135 L CA -0.289 54.693 54.840 0.237 0.000 0.900 135 L CB 0.882 43.000 42.059 0.099 0.000 1.119 135 L HN 0.574 nan 8.230 nan 0.000 0.471 136 N N 3.324 122.182 118.700 0.264 0.000 2.455 136 N HA 0.313 5.053 4.740 0.000 0.000 0.280 136 N C -0.540 175.084 175.510 0.190 0.000 1.055 136 N CA -0.735 52.417 53.050 0.171 0.000 0.961 136 N CB 0.715 39.236 38.487 0.056 0.000 1.121 136 N HN 0.462 nan 8.380 nan 0.000 0.476 137 N N 1.867 120.603 118.700 0.060 0.000 2.525 137 N HA -0.191 4.549 4.740 0.000 0.000 0.283 137 N C -1.446 174.145 175.510 0.136 0.000 1.259 137 N CA 0.975 54.028 53.050 0.005 0.000 0.689 137 N CB -1.087 37.407 38.487 0.011 0.000 0.899 137 N HN 0.433 nan 8.380 nan 0.000 0.541 138 F N -0.546 119.499 119.950 0.159 0.000 2.650 138 F HA 0.857 5.385 4.527 0.000 0.000 0.320 138 F C -0.791 175.241 175.800 0.388 0.000 1.091 138 F CA -1.314 56.790 58.000 0.174 0.000 0.962 138 F CB 1.409 40.505 39.000 0.161 0.000 1.363 138 F HN 0.104 nan 8.300 nan 0.000 0.482 139 Y N 1.631 122.259 120.300 0.546 0.000 2.465 139 Y HA 0.449 4.999 4.550 0.000 0.000 0.323 139 Y C -2.982 173.264 175.900 0.577 0.000 1.191 139 Y CA -2.059 56.363 58.100 0.536 0.000 1.082 139 Y CB 2.098 40.706 38.460 0.246 0.000 1.334 139 Y HN 0.553 nan 8.280 nan 0.000 0.449 140 P HA 0.065 nan 4.420 nan 0.000 0.280 140 P C -0.341 176.947 177.300 -0.020 0.000 1.278 140 P CA 0.133 62.855 63.100 -0.630 0.000 0.787 140 P CB 0.954 32.390 31.700 -0.441 0.000 1.163 141 K N -0.981 119.251 120.400 -0.280 0.000 2.288 141 K HA 0.019 4.339 4.320 0.000 0.000 0.201 141 K C 0.079 176.700 176.600 0.035 0.000 1.048 141 K CA 0.612 56.769 56.287 -0.217 0.000 0.956 141 K CB -0.522 31.333 32.500 -1.075 0.000 0.746 141 K HN 0.275 nan 8.250 nan 0.000 0.461 142 D N 2.091 122.392 120.400 -0.166 0.000 2.389 142 D HA 0.110 4.750 4.640 0.000 0.000 0.263 142 D C -0.354 175.797 176.300 -0.249 0.000 1.255 142 D CA 0.722 54.619 54.000 -0.172 0.000 0.914 142 D CB 0.731 41.406 40.800 -0.209 0.000 1.116 142 D HN 0.238 nan 8.370 nan 0.000 0.502 143 I N 2.062 122.583 120.570 -0.081 0.000 2.775 143 I HA 0.166 4.336 4.170 0.000 0.000 0.295 143 I C -1.542 174.563 176.117 -0.020 0.000 1.287 143 I CA -0.727 60.469 61.300 -0.174 0.000 1.029 143 I CB 2.154 39.893 38.000 -0.435 0.000 1.282 143 I HN 0.057 nan 8.210 nan 0.000 0.426 144 N N 5.517 124.185 118.700 -0.054 0.000 2.399 144 N HA 0.400 5.140 4.740 0.000 0.000 0.280 144 N C -1.287 174.198 175.510 -0.042 0.000 1.008 144 N CA -0.201 52.846 53.050 -0.004 0.000 0.894 144 N CB 2.843 41.330 38.487 0.000 0.000 1.273 144 N HN 0.324 nan 8.380 nan 0.000 0.486 145 V N 2.496 122.393 119.914 -0.030 0.000 2.713 145 V HA 0.592 4.712 4.120 0.000 0.000 0.307 145 V C -0.519 175.567 176.094 -0.013 0.000 1.052 145 V CA -0.370 61.885 62.300 -0.075 0.000 0.967 145 V CB 1.527 33.300 31.823 -0.082 0.000 1.019 145 V HN 0.683 nan 8.190 nan 0.000 0.459 146 K N 5.301 125.654 120.400 -0.079 0.000 2.565 146 K HA 0.297 4.617 4.320 0.000 0.000 0.251 146 K C -2.165 174.407 176.600 -0.046 0.000 0.956 146 K CA -0.608 55.693 56.287 0.024 0.000 0.809 146 K CB 1.290 33.797 32.500 0.011 0.000 1.267 146 K HN 0.638 nan 8.250 nan 0.000 0.438 147 W N 2.768 124.076 121.300 0.013 0.000 2.448 147 W HA 0.463 5.123 4.660 -0.000 0.000 0.339 147 W C -0.153 176.373 176.519 0.012 0.000 1.124 147 W CA -0.484 56.877 57.345 0.027 0.000 1.262 147 W CB 1.331 30.818 29.460 0.044 0.000 1.251 147 W HN 0.338 nan 8.180 nan 0.000 0.597 148 K N 3.311 123.856 120.400 0.241 0.000 2.664 148 K HA 0.364 4.684 4.320 0.000 0.000 0.234 148 K C -0.923 175.707 176.600 0.050 0.000 0.980 148 K CA -0.530 55.819 56.287 0.102 0.000 0.996 148 K CB 1.138 33.653 32.500 0.025 0.000 1.190 148 K HN 0.346 nan 8.250 nan 0.000 0.479 149 I N 3.079 123.639 120.570 -0.017 0.000 2.416 149 I HA -0.026 4.144 4.170 0.000 0.000 0.288 149 I C 0.197 176.157 176.117 -0.262 0.000 1.051 149 I CA 0.118 61.272 61.300 -0.243 0.000 1.375 149 I CB 0.659 38.454 38.000 -0.342 0.000 1.407 149 I HN 0.663 nan 8.210 nan 0.000 0.516 150 D N 5.891 126.096 120.400 -0.325 0.000 2.706 150 D HA -0.198 4.442 4.640 0.000 0.000 0.230 150 D C 0.933 177.167 176.300 -0.110 0.000 1.184 150 D CA 1.384 55.271 54.000 -0.189 0.000 0.628 150 D CB -0.872 39.872 40.800 -0.092 0.000 1.019 150 D HN 1.124 nan 8.370 nan 0.000 0.415 151 G N -0.513 108.228 108.800 -0.099 0.000 2.298 151 G HA2 -0.187 3.773 3.960 0.000 0.000 0.287 151 G HA3 -0.187 3.773 3.960 0.000 0.000 0.287 151 G C 0.060 174.935 174.900 -0.041 0.000 1.075 151 G CA 0.754 45.820 45.100 -0.057 0.000 0.960 151 G HN 0.805 nan 8.290 nan 0.000 0.502 152 S N -1.427 114.249 115.700 -0.040 0.000 2.550 152 S HA 0.581 5.051 4.470 0.000 0.000 0.270 152 S C 0.070 174.670 174.600 0.001 0.000 1.145 152 S CA -0.001 58.186 58.200 -0.023 0.000 0.852 152 S CB 1.656 64.835 63.200 -0.034 0.000 1.119 152 S HN 0.735 nan 8.310 nan 0.000 0.465 153 E N 1.405 121.613 120.200 0.013 0.000 2.504 153 E HA 0.400 4.750 4.350 0.000 0.000 0.266 153 E C -0.320 176.307 176.600 0.044 0.000 1.239 153 E CA 0.731 57.153 56.400 0.037 0.000 1.064 153 E CB 0.353 30.070 29.700 0.028 0.000 0.996 153 E HN 0.504 nan 8.360 nan 0.000 0.479 154 R N 0.099 120.641 120.500 0.070 0.000 4.599 154 R HA 0.116 4.456 4.340 0.000 0.000 0.243 154 R C -1.425 174.919 176.300 0.073 0.000 1.010 154 R CA 0.084 56.220 56.100 0.059 0.000 1.340 154 R CB -0.284 30.056 30.300 0.067 0.000 1.223 154 R HN 0.642 nan 8.270 nan 0.000 0.609 155 Q N 1.254 121.073 119.800 0.032 0.000 2.043 155 Q HA 0.339 4.679 4.340 0.000 0.000 0.219 155 Q C -0.711 175.285 176.000 -0.007 0.000 0.762 155 Q CA -0.297 55.525 55.803 0.031 0.000 0.943 155 Q CB 0.910 29.674 28.738 0.043 0.000 1.194 155 Q HN 0.530 nan 8.270 nan 0.000 0.447 156 N N 0.419 119.105 118.700 -0.022 0.000 2.422 156 N HA 0.419 5.159 4.740 0.000 0.000 0.264 156 N C 0.611 176.080 175.510 -0.069 0.000 1.063 156 N CA 0.853 53.883 53.050 -0.032 0.000 0.959 156 N CB 1.314 39.790 38.487 -0.018 0.000 1.087 156 N HN 0.267 nan 8.380 nan 0.000 0.483 157 G N 0.187 108.945 108.800 -0.071 0.000 2.217 157 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 157 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 157 G C -0.009 174.799 174.900 -0.152 0.000 0.990 157 G CA -0.143 44.895 45.100 -0.102 0.000 0.627 157 G HN 0.497 nan 8.290 nan 0.000 0.522 158 V N 2.040 121.857 119.914 -0.162 0.000 2.572 158 V HA 0.544 4.664 4.120 0.000 0.000 0.291 158 V C 0.660 176.706 176.094 -0.080 0.000 1.039 158 V CA 0.274 62.456 62.300 -0.196 0.000 1.055 158 V CB 1.364 33.096 31.823 -0.151 0.000 0.969 158 V HN 0.334 nan 8.190 nan 0.000 0.482 159 L N 5.867 127.047 121.223 -0.070 0.000 2.409 159 L HA 0.588 4.928 4.340 0.000 0.000 0.272 159 L C -0.629 176.244 176.870 0.005 0.000 0.980 159 L CA -0.616 54.217 54.840 -0.011 0.000 0.826 159 L CB 2.088 44.134 42.059 -0.021 0.000 1.268 159 L HN 0.577 nan 8.230 nan 0.000 0.407 160 N N 1.434 120.147 118.700 0.022 0.000 2.384 160 N HA 0.560 5.300 4.740 0.000 0.000 0.301 160 N C -0.980 174.520 175.510 -0.016 0.000 1.133 160 N CA -0.517 52.477 53.050 -0.094 0.000 0.853 160 N CB 2.368 40.682 38.487 -0.288 0.000 1.241 160 N HN 0.421 nan 8.380 nan 0.000 0.502 161 S N 0.564 116.191 115.700 -0.121 0.000 2.689 161 S HA 0.387 4.857 4.470 0.000 0.000 0.274 161 S C -1.490 173.175 174.600 0.109 0.000 1.176 161 S CA -0.785 57.494 58.200 0.133 0.000 1.014 161 S CB 0.394 63.658 63.200 0.105 0.000 1.071 161 S HN 0.430 nan 8.310 nan 0.000 0.478 162 W N 3.012 124.365 121.300 0.088 0.000 2.359 162 W HA 0.402 5.061 4.660 -0.000 0.000 0.344 162 W C 0.896 177.460 176.519 0.074 0.000 1.170 162 W CA -0.747 56.661 57.345 0.106 0.000 1.296 162 W CB 1.552 31.065 29.460 0.088 0.000 1.197 162 W HN 0.725 nan 8.180 nan 0.000 0.618 163 T N -1.596 113.142 114.554 0.306 0.000 2.923 163 T HA 0.196 4.546 4.350 0.000 0.000 0.281 163 T C -0.616 174.218 174.700 0.223 0.000 0.995 163 T CA -0.707 61.500 62.100 0.178 0.000 0.985 163 T CB 1.973 70.888 68.868 0.078 0.000 1.114 163 T HN 0.159 nan 8.240 nan 0.000 0.548 164 D N 0.078 120.560 120.400 0.137 0.000 2.225 164 D HA 0.144 4.784 4.640 0.000 0.000 0.249 164 D C 0.003 176.352 176.300 0.082 0.000 1.052 164 D CA -0.403 53.686 54.000 0.148 0.000 0.909 164 D CB 1.188 42.027 40.800 0.065 0.000 1.186 164 D HN 0.650 nan 8.370 nan 0.000 0.431 165 Q N 1.976 121.829 119.800 0.087 0.000 2.757 165 Q HA -0.154 4.186 4.340 0.000 0.000 0.366 165 Q C -0.241 175.636 176.000 -0.204 0.000 1.083 165 Q CA 0.572 56.187 55.803 -0.313 0.000 1.146 165 Q CB 0.409 29.009 28.738 -0.230 0.000 1.060 165 Q HN 0.433 nan 8.270 nan 0.000 0.416 166 D N 1.843 122.091 120.400 -0.252 0.000 2.424 166 D HA -0.035 4.606 4.640 0.000 0.000 0.244 166 D C 0.710 176.930 176.300 -0.133 0.000 1.134 166 D CA 0.562 54.467 54.000 -0.159 0.000 0.881 166 D CB 1.031 41.738 40.800 -0.156 0.000 1.191 166 D HN 0.682 nan 8.370 nan 0.000 0.445 167 S N 3.637 119.279 115.700 -0.096 0.000 2.419 167 S HA -0.167 4.303 4.470 0.000 0.000 0.233 167 S C 1.392 175.955 174.600 -0.062 0.000 1.016 167 S CA 0.875 59.030 58.200 -0.075 0.000 0.974 167 S CB 0.137 63.299 63.200 -0.063 0.000 0.786 167 S HN 0.531 nan 8.310 nan 0.000 0.492 168 K N 1.529 121.889 120.400 -0.067 0.000 2.159 168 K HA 0.080 4.400 4.320 0.000 0.000 0.210 168 K C 1.628 178.186 176.600 -0.071 0.000 1.026 168 K CA 1.090 57.343 56.287 -0.056 0.000 0.959 168 K CB -0.313 32.160 32.500 -0.046 0.000 0.890 168 K HN 0.519 nan 8.250 nan 0.000 0.459 169 D N 0.024 120.371 120.400 -0.087 0.000 2.355 169 D HA 0.016 4.656 4.640 0.000 0.000 0.218 169 D C -0.216 176.000 176.300 -0.140 0.000 1.004 169 D CA 0.081 54.022 54.000 -0.098 0.000 0.880 169 D CB 0.267 41.017 40.800 -0.084 0.000 0.911 169 D HN -0.081 nan 8.370 nan 0.000 0.528 170 S N -0.676 114.924 115.700 -0.167 0.000 3.581 170 S HA -0.192 4.278 4.470 0.000 0.000 0.354 170 S C 0.360 174.792 174.600 -0.281 0.000 1.059 170 S CA 0.978 59.042 58.200 -0.227 0.000 1.060 170 S CB -2.506 60.568 63.200 -0.209 0.000 0.908 170 S HN 0.841 nan 8.310 nan 0.000 0.475 171 T N -1.726 112.653 114.554 -0.292 0.000 2.940 171 T HA 0.790 5.140 4.350 0.000 0.000 0.288 171 T C -0.407 173.979 174.700 -0.524 0.000 1.045 171 T CA -0.765 61.175 62.100 -0.267 0.000 1.018 171 T CB 1.322 70.109 68.868 -0.134 0.000 1.151 171 T HN 0.155 nan 8.240 nan 0.000 0.529 172 Y N -0.343 119.743 120.300 -0.356 0.000 2.567 172 Y HA 0.685 5.236 4.550 0.000 0.000 0.333 172 Y C 0.483 175.853 175.900 -0.884 0.000 1.106 172 Y CA -0.808 56.962 58.100 -0.550 0.000 1.157 172 Y CB 2.468 40.593 38.460 -0.560 0.000 1.277 172 Y HN 0.779 nan 8.280 nan 0.000 0.490 173 S N 2.849 118.380 115.700 -0.282 0.000 2.546 173 S HA 0.581 5.051 4.470 0.000 0.000 0.272 173 S C -1.449 173.240 174.600 0.148 0.000 1.140 173 S CA -0.839 57.325 58.200 -0.061 0.000 0.920 173 S CB 1.747 64.910 63.200 -0.062 0.000 1.083 173 S HN 0.590 nan 8.310 nan 0.000 0.476 174 M N 3.236 123.003 119.600 0.278 0.000 2.446 174 M HA 0.573 5.053 4.480 0.000 0.000 0.294 174 M C -1.297 174.993 176.300 -0.016 0.000 1.158 174 M CA -0.398 54.887 55.300 -0.025 0.000 0.899 174 M CB 2.070 34.364 32.600 -0.509 0.000 1.687 174 M HN 0.747 nan 8.290 nan 0.000 0.455 175 S N 2.756 118.434 115.700 -0.037 0.000 2.501 175 S HA 0.716 5.186 4.470 0.000 0.000 0.301 175 S C -0.802 173.800 174.600 0.004 0.000 1.096 175 S CA -0.539 57.736 58.200 0.124 0.000 1.063 175 S CB 1.785 65.145 63.200 0.266 0.000 1.042 175 S HN 0.732 nan 8.310 nan 0.000 0.494 176 S N 1.789 117.549 115.700 0.100 0.000 2.519 176 S HA 0.697 5.167 4.470 0.000 0.000 0.309 176 S C -1.086 173.675 174.600 0.268 0.000 1.100 176 S CA -0.462 57.844 58.200 0.178 0.000 1.059 176 S CB 0.986 64.378 63.200 0.319 0.000 1.008 176 S HN 0.840 nan 8.310 nan 0.000 0.478 177 T N 5.433 120.036 114.554 0.082 0.000 2.906 177 T HA 0.351 4.701 4.350 0.000 0.000 0.302 177 T C -0.941 173.569 174.700 -0.316 0.000 1.002 177 T CA -0.465 61.590 62.100 -0.076 0.000 0.988 177 T CB 0.934 69.755 68.868 -0.079 0.000 0.972 177 T HN 0.543 nan 8.240 nan 0.000 0.447 178 L N 3.982 124.791 121.223 -0.691 0.000 2.290 178 L HA 0.625 4.965 4.340 0.000 0.000 0.284 178 L C -0.182 176.415 176.870 -0.456 0.000 1.078 178 L CA 0.446 54.824 54.840 -0.769 0.000 0.815 178 L CB 0.599 41.856 42.059 -1.336 0.000 1.162 178 L HN 0.575 nan 8.230 nan 0.000 0.435 179 T N 6.438 120.810 114.554 -0.304 0.000 2.855 179 T HA 0.772 5.122 4.350 0.000 0.000 0.281 179 T C -0.404 174.204 174.700 -0.153 0.000 1.007 179 T CA -0.438 61.534 62.100 -0.213 0.000 1.009 179 T CB 1.238 70.016 68.868 -0.151 0.000 0.983 179 T HN 0.539 nan 8.240 nan 0.000 0.455 180 L N 1.215 122.364 121.223 -0.123 0.000 2.491 180 L HA 0.575 4.915 4.340 0.000 0.000 0.254 180 L C 0.171 177.036 176.870 -0.007 0.000 1.048 180 L CA -1.419 53.399 54.840 -0.037 0.000 0.855 180 L CB 2.300 44.375 42.059 0.027 0.000 1.466 180 L HN 0.663 nan 8.230 nan 0.000 0.409 181 T N -2.883 111.697 114.554 0.044 0.000 2.897 181 T HA 0.143 4.494 4.350 0.000 0.000 0.294 181 T C 0.801 175.566 174.700 0.107 0.000 1.004 181 T CA -0.650 61.481 62.100 0.052 0.000 1.106 181 T CB 1.754 70.652 68.868 0.051 0.000 0.949 181 T HN 0.715 nan 8.240 nan 0.000 0.520 182 K N 1.194 121.651 120.400 0.095 0.000 2.107 182 K HA -0.259 4.061 4.320 0.000 0.000 0.211 182 K C 1.205 177.917 176.600 0.186 0.000 1.049 182 K CA 2.178 58.561 56.287 0.160 0.000 0.927 182 K CB -0.166 32.397 32.500 0.106 0.000 0.714 182 K HN 0.660 nan 8.250 nan 0.000 0.452 183 D N 0.103 120.573 120.400 0.116 0.000 2.091 183 D HA -0.164 4.476 4.640 0.000 0.000 0.199 183 D C 1.864 178.230 176.300 0.109 0.000 0.980 183 D CA 1.185 55.236 54.000 0.084 0.000 0.831 183 D CB -0.362 40.469 40.800 0.050 0.000 0.987 183 D HN 0.329 nan 8.370 nan 0.000 0.460 184 E N 0.454 120.736 120.200 0.136 0.000 2.114 184 E HA -0.262 4.088 4.350 0.000 0.000 0.199 184 E C 2.098 178.896 176.600 0.330 0.000 1.008 184 E CA 1.162 57.675 56.400 0.189 0.000 0.810 184 E CB -0.551 29.246 29.700 0.162 0.000 0.739 184 E HN 0.398 nan 8.360 nan 0.000 0.456 185 Y N 1.165 121.575 120.300 0.183 0.000 2.109 185 Y HA -0.050 4.500 4.550 0.000 0.000 0.285 185 Y C 1.964 178.032 175.900 0.279 0.000 1.131 185 Y CA 2.260 60.517 58.100 0.263 0.000 1.121 185 Y CB -0.697 37.824 38.460 0.102 0.000 0.987 185 Y HN 0.097 nan 8.280 nan 0.000 0.495 186 E N 0.309 120.446 120.200 -0.105 0.000 2.233 186 E HA -0.248 4.102 4.350 0.000 0.000 0.199 186 E C 1.344 177.843 176.600 -0.168 0.000 1.004 186 E CA 1.273 57.529 56.400 -0.240 0.000 0.819 186 E CB -0.274 29.378 29.700 -0.081 0.000 0.738 186 E HN 0.556 nan 8.360 nan 0.000 0.478 187 R N 0.487 120.912 120.500 -0.125 0.000 3.192 187 R HA 0.103 4.443 4.340 0.000 0.000 0.264 187 R C -0.258 175.676 176.300 -0.609 0.000 1.464 187 R CA 0.150 56.078 56.100 -0.287 0.000 1.309 187 R CB -0.039 30.093 30.300 -0.279 0.000 1.283 187 R HN 0.074 nan 8.270 nan 0.000 0.584 188 H N -0.986 118.017 119.070 -0.112 0.000 2.948 188 H HA 0.209 4.765 4.556 0.000 0.000 0.315 188 H C -0.722 174.464 175.328 -0.237 0.000 1.360 188 H CA -0.841 55.095 56.048 -0.186 0.000 1.125 188 H CB 1.734 31.352 29.762 -0.240 0.000 1.844 188 H HN 0.132 nan 8.280 nan 0.000 0.529 189 N N -0.748 117.841 118.700 -0.186 0.000 2.802 189 N HA -0.044 4.696 4.740 0.000 0.000 0.254 189 N C -0.084 175.226 175.510 -0.334 0.000 1.012 189 N CA 0.161 53.093 53.050 -0.196 0.000 0.986 189 N CB 0.812 39.222 38.487 -0.129 0.000 1.711 189 N HN 0.287 nan 8.380 nan 0.000 0.581 190 S N 0.089 115.573 115.700 -0.361 0.000 2.505 190 S HA 0.204 4.674 4.470 0.000 0.000 0.276 190 S C -1.366 172.911 174.600 -0.537 0.000 1.274 190 S CA -0.201 57.789 58.200 -0.350 0.000 1.053 190 S CB -0.108 62.968 63.200 -0.208 0.000 0.919 190 S HN 0.278 nan 8.310 nan 0.000 0.490 191 Y N 3.323 123.468 120.300 -0.259 0.000 2.526 191 Y HA 0.280 4.831 4.550 0.000 0.000 0.328 191 Y C 0.796 176.698 175.900 0.003 0.000 0.995 191 Y CA -0.782 57.268 58.100 -0.083 0.000 1.304 191 Y CB 1.442 39.832 38.460 -0.116 0.000 1.096 191 Y HN 0.770 nan 8.280 nan 0.000 0.499 192 T N -0.949 113.683 114.554 0.130 0.000 2.943 192 T HA 0.513 4.863 4.350 0.000 0.000 0.284 192 T C -0.616 174.014 174.700 -0.115 0.000 1.015 192 T CA -0.693 61.421 62.100 0.023 0.000 1.042 192 T CB 1.681 70.533 68.868 -0.027 0.000 1.055 192 T HN 0.621 nan 8.240 nan 0.000 0.500 193 c N 3.057 121.489 118.600 -0.281 0.000 2.383 193 c HA 0.545 5.115 4.570 0.000 0.000 0.330 193 c C -0.401 173.472 174.090 -0.362 0.000 1.168 193 c CA -0.442 55.513 56.329 -0.623 0.000 1.374 193 c CB -0.459 41.598 42.510 -0.756 0.000 2.014 193 c HN 1.020 nan 8.230 nan 0.000 0.439 194 E N 3.473 123.478 120.200 -0.325 0.000 2.151 194 E HA 0.609 4.959 4.350 0.000 0.000 0.275 194 E C -0.489 176.007 176.600 -0.174 0.000 0.936 194 E CA -0.181 56.107 56.400 -0.188 0.000 0.777 194 E CB 1.850 31.480 29.700 -0.117 0.000 1.108 194 E HN 0.818 nan 8.360 nan 0.000 0.401 195 A N 2.908 125.649 122.820 -0.133 0.000 2.318 195 A HA 0.504 4.824 4.320 0.000 0.000 0.317 195 A C -0.455 177.085 177.584 -0.073 0.000 1.159 195 A CA -0.597 51.369 52.037 -0.119 0.000 0.799 195 A CB 1.220 20.142 19.000 -0.129 0.000 1.194 195 A HN 0.472 nan 8.150 nan 0.000 0.479 196 T N 3.322 117.839 114.554 -0.061 0.000 2.791 196 T HA 0.523 4.873 4.350 0.000 0.000 0.288 196 T C -0.706 173.989 174.700 -0.008 0.000 0.999 196 T CA -0.134 61.951 62.100 -0.025 0.000 0.952 196 T CB 0.314 69.167 68.868 -0.025 0.000 0.938 196 T HN 0.714 nan 8.240 nan 0.000 0.444 197 H N 1.937 120.958 119.070 -0.081 0.000 2.928 197 H HA 0.391 4.948 4.556 0.000 0.000 0.371 197 H C 0.865 176.181 175.328 -0.020 0.000 1.186 197 H CA -0.948 55.056 56.048 -0.074 0.000 1.134 197 H CB 2.029 31.722 29.762 -0.115 0.000 1.824 197 H HN 0.556 nan 8.280 nan 0.000 0.554 198 K N 0.956 121.534 120.400 0.297 0.000 2.127 198 K HA -0.172 4.148 4.320 0.000 0.000 0.208 198 K C 1.166 177.927 176.600 0.269 0.000 1.047 198 K CA 2.337 58.776 56.287 0.254 0.000 0.927 198 K CB -0.271 32.339 32.500 0.183 0.000 0.716 198 K HN 0.705 nan 8.250 nan 0.000 0.450 199 T N -1.698 113.062 114.554 0.344 0.000 3.052 199 T HA -0.064 4.286 4.350 0.000 0.000 0.270 199 T C 0.812 175.549 174.700 0.061 0.000 1.147 199 T CA 0.758 62.916 62.100 0.096 0.000 1.089 199 T CB -0.148 68.668 68.868 -0.088 0.000 0.875 199 T HN 0.168 nan 8.240 nan 0.000 0.541 200 S N -1.827 113.921 115.700 0.079 0.000 2.547 200 S HA 0.462 4.932 4.470 0.000 0.000 0.270 200 S C 0.574 175.199 174.600 0.041 0.000 1.150 200 S CA -0.428 57.798 58.200 0.044 0.000 0.850 200 S CB 1.516 64.730 63.200 0.024 0.000 1.118 200 S HN 0.119 nan 8.310 nan 0.000 0.461 201 T N 1.861 116.431 114.554 0.026 0.000 2.939 201 T HA 0.133 4.483 4.350 0.000 0.000 0.254 201 T C 0.742 175.448 174.700 0.011 0.000 1.041 201 T CA 0.997 63.108 62.100 0.019 0.000 1.142 201 T CB -0.246 68.631 68.868 0.015 0.000 0.874 201 T HN 0.817 nan 8.240 nan 0.000 0.452 202 S N 3.400 119.104 115.700 0.007 0.000 2.430 202 S HA 0.421 4.891 4.470 0.000 0.000 0.289 202 S C -2.562 172.035 174.600 -0.004 0.000 1.143 202 S CA -1.546 56.654 58.200 0.000 0.000 1.067 202 S CB 0.648 63.847 63.200 -0.002 0.000 0.964 202 S HN 0.134 nan 8.310 nan 0.000 0.485 203 P HA 0.075 nan 4.420 nan 0.000 0.270 203 P C -0.572 176.712 177.300 -0.027 0.000 1.216 203 P CA -0.165 62.923 63.100 -0.020 0.000 0.788 203 P CB 0.441 32.123 31.700 -0.029 0.000 0.883 204 I N 1.117 121.664 120.570 -0.038 0.000 2.307 204 I HA 0.161 4.331 4.170 0.000 0.000 0.289 204 I C 0.681 176.761 176.117 -0.062 0.000 1.021 204 I CA -0.970 60.305 61.300 -0.041 0.000 1.224 204 I CB 1.344 39.321 38.000 -0.038 0.000 1.376 204 I HN 0.118 nan 8.210 nan 0.000 0.470 205 V N 3.982 123.864 119.914 -0.054 0.000 2.713 205 V HA 0.642 4.762 4.120 0.000 0.000 0.307 205 V C -0.254 175.806 176.094 -0.057 0.000 1.052 205 V CA -0.548 61.712 62.300 -0.067 0.000 0.967 205 V CB 1.738 33.530 31.823 -0.052 0.000 1.019 205 V HN 0.684 nan 8.190 nan 0.000 0.459 206 K N 3.014 123.373 120.400 -0.068 0.000 2.707 206 K HA 0.398 4.719 4.320 0.000 0.000 0.283 206 K C -0.944 175.653 176.600 -0.003 0.000 1.105 206 K CA -0.032 56.232 56.287 -0.038 0.000 1.018 206 K CB 1.919 34.390 32.500 -0.049 0.000 1.315 206 K HN 1.132 nan 8.250 nan 0.000 0.495 207 S N 1.470 117.197 115.700 0.044 0.000 2.715 207 S HA 0.880 5.350 4.470 0.000 0.000 0.307 207 S C -0.508 174.224 174.600 0.220 0.000 1.119 207 S CA -0.827 57.449 58.200 0.127 0.000 0.937 207 S CB 1.544 64.764 63.200 0.034 0.000 1.150 207 S HN 0.436 nan 8.310 nan 0.000 0.521 208 F N -1.175 118.822 119.950 0.077 0.000 2.631 208 F HA 0.721 5.248 4.527 0.000 0.000 0.308 208 F C -1.522 174.361 175.800 0.139 0.000 1.097 208 F CA -1.006 57.039 58.000 0.076 0.000 0.952 208 F CB 1.339 40.375 39.000 0.060 0.000 1.307 208 F HN 0.485 nan 8.300 nan 0.000 0.450 209 N N 2.397 121.064 118.700 -0.055 0.000 2.314 209 N HA 0.353 5.093 4.740 0.000 0.000 0.294 209 N C 0.254 175.793 175.510 0.048 0.000 1.029 209 N CA -0.746 52.227 53.050 -0.130 0.000 0.845 209 N CB 2.495 40.944 38.487 -0.065 0.000 1.321 209 N HN 0.744 nan 8.380 nan 0.000 0.481 210 R N 0.844 121.367 120.500 0.037 0.000 2.117 210 R HA -0.075 4.265 4.340 0.000 0.000 0.243 210 R C 1.116 177.464 176.300 0.080 0.000 1.143 210 R CA 1.370 57.551 56.100 0.135 0.000 0.968 210 R CB -0.110 30.215 30.300 0.042 0.000 0.863 210 R HN 0.634 nan 8.270 nan 0.000 0.444 211 A N 0.000 122.835 122.820 0.026 0.000 2.254 211 A HA 0.000 4.320 4.320 0.000 0.000 0.244 211 A CA 0.000 52.046 52.037 0.015 0.000 0.836 211 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486