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 3ofq_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.318 55.300 0.031 0.000 0.988 1 M CB 0.000 32.618 32.600 0.029 0.000 1.302 2 L N 2.347 123.549 121.223 -0.035 0.000 3.133 2 L HA -0.219 4.121 4.340 -0.000 0.000 0.532 2 L C -0.781 175.902 176.870 -0.311 0.000 1.002 2 L CA 1.256 56.022 54.840 -0.123 0.000 1.276 2 L CB -1.028 40.904 42.059 -0.213 0.000 1.195 2 L HN 0.636 nan 8.230 nan 0.000 0.594 3 Q N 3.049 122.727 119.800 -0.202 0.000 2.776 3 Q HA 0.444 4.784 4.340 -0.000 0.000 0.248 3 Q C -2.877 173.064 176.000 -0.098 0.000 0.990 3 Q CA -1.682 53.873 55.803 -0.413 0.000 0.953 3 Q CB 1.406 29.683 28.738 -0.769 0.000 1.801 3 Q HN 0.242 nan 8.270 nan 0.000 0.448 4 P HA -0.097 nan 4.420 nan 0.000 0.256 4 P C 0.196 177.387 177.300 -0.181 0.000 1.173 4 P CA 0.215 63.242 63.100 -0.122 0.000 0.768 4 P CB 1.001 32.592 31.700 -0.181 0.000 0.758 5 K N 5.343 125.685 120.400 -0.097 0.000 2.049 5 K HA -0.216 4.104 4.320 -0.000 0.000 0.219 5 K C 0.960 177.521 176.600 -0.064 0.000 1.056 5 K CA 1.842 58.087 56.287 -0.069 0.000 0.946 5 K CB -0.077 32.394 32.500 -0.048 0.000 0.723 5 K HN 0.709 nan 8.250 nan 0.000 0.453 6 R N -2.267 118.196 120.500 -0.060 0.000 2.837 6 R HA 0.607 4.947 4.340 -0.000 0.000 0.271 6 R C -1.171 175.110 176.300 -0.031 0.000 0.993 6 R CA -0.833 55.247 56.100 -0.033 0.000 0.931 6 R CB 1.831 32.119 30.300 -0.020 0.000 1.206 6 R HN -0.084 nan 8.270 nan 0.000 0.474 7 T N 1.146 115.707 114.554 0.011 0.000 2.971 7 T HA 0.213 4.563 4.350 -0.000 0.000 0.304 7 T C -0.137 174.575 174.700 0.020 0.000 1.038 7 T CA -0.765 61.364 62.100 0.047 0.000 1.007 7 T CB 1.715 70.662 68.868 0.130 0.000 1.055 7 T HN 0.505 nan 8.240 nan 0.000 0.451 8 K N 1.343 121.737 120.400 -0.011 0.000 2.574 8 K HA 0.262 4.582 4.320 -0.000 0.000 0.193 8 K C -0.661 175.584 176.600 -0.592 0.000 1.035 8 K CA 0.482 56.625 56.287 -0.241 0.000 0.982 8 K CB -0.273 32.110 32.500 -0.195 0.000 0.795 8 K HN 0.455 nan 8.250 nan 0.000 0.491 9 F N -0.748 119.232 119.950 0.049 0.000 2.722 9 F HA 0.291 4.818 4.527 -0.000 0.000 0.336 9 F C 0.845 176.690 175.800 0.076 0.000 1.216 9 F CA -0.948 57.077 58.000 0.041 0.000 1.065 9 F CB 1.460 40.471 39.000 0.017 0.000 1.325 9 F HN -0.348 nan 8.300 nan 0.000 0.524 10 R N 1.528 122.145 120.500 0.196 0.000 2.081 10 R HA 0.004 4.344 4.340 -0.000 0.000 0.235 10 R C -0.236 176.117 176.300 0.090 0.000 1.131 10 R CA 1.048 57.235 56.100 0.144 0.000 0.960 10 R CB 0.024 30.369 30.300 0.075 0.000 0.856 10 R HN 0.501 nan 8.270 nan 0.000 0.436 11 K N 0.506 120.950 120.400 0.073 0.000 2.613 11 K HA 0.319 4.639 4.320 -0.000 0.000 0.248 11 K C -0.432 176.150 176.600 -0.031 0.000 0.959 11 K CA -0.233 56.048 56.287 -0.010 0.000 0.855 11 K CB 2.414 34.892 32.500 -0.036 0.000 1.143 11 K HN -0.097 nan 8.250 nan 0.000 0.437 12 M N 1.469 121.050 119.600 -0.032 0.000 2.157 12 M HA 0.084 4.564 4.480 -0.000 0.000 0.304 12 M C 1.393 177.656 176.300 -0.061 0.000 1.171 12 M CA 0.392 55.653 55.300 -0.065 0.000 1.157 12 M CB 0.340 32.933 32.600 -0.011 0.000 1.403 12 M HN 0.679 nan 8.290 nan 0.000 0.473 13 H N 0.285 119.331 119.070 -0.041 0.000 2.312 13 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 13 H C 1.484 176.791 175.328 -0.034 0.000 1.051 13 H CA 2.028 58.054 56.048 -0.037 0.000 1.227 13 H CB 0.334 30.072 29.762 -0.041 0.000 1.389 13 H HN 0.551 nan 8.280 nan 0.000 0.524 14 K N -2.307 118.166 120.400 0.122 0.000 1.424 14 K HA 0.009 4.329 4.320 -0.000 0.000 0.093 14 K C 0.905 177.519 176.600 0.024 0.000 2.275 14 K CA 0.624 56.937 56.287 0.043 0.000 1.003 14 K CB -0.098 32.418 32.500 0.027 0.000 2.490 14 K HN 0.528 nan 8.250 nan 0.000 0.346 15 G N 2.502 111.320 108.800 0.031 0.000 2.582 15 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.369 15 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.369 15 G C -0.519 174.382 174.900 0.002 0.000 1.370 15 G CA 1.351 46.459 45.100 0.013 0.000 0.955 15 G HN 0.686 nan 8.290 nan 0.000 0.525 16 R N -2.271 118.230 120.500 0.002 0.000 4.161 16 R HA 0.118 4.458 4.340 -0.000 0.000 0.263 16 R C -1.319 174.981 176.300 0.001 0.000 0.956 16 R CA -0.684 55.416 56.100 -0.000 0.000 1.014 16 R CB -0.410 29.888 30.300 -0.003 0.000 1.296 16 R HN 0.568 nan 8.270 nan 0.000 0.586 17 N N 1.116 119.817 118.700 0.002 0.000 2.482 17 N HA 0.294 5.034 4.740 -0.000 0.000 0.260 17 N C -0.352 175.158 175.510 0.001 0.000 1.236 17 N CA -0.200 52.852 53.050 0.002 0.000 0.938 17 N CB 0.481 38.970 38.487 0.004 0.000 1.128 17 N HN 0.433 nan 8.380 nan 0.000 0.448 18 R N 0.504 121.005 120.500 0.001 0.000 2.470 18 R HA 0.268 4.608 4.340 -0.000 0.000 0.296 18 R C -0.086 176.215 176.300 0.001 0.000 1.187 18 R CA -0.406 55.694 56.100 0.001 0.000 1.310 18 R CB -0.029 30.271 30.300 -0.001 0.000 1.369 18 R HN 0.914 nan 8.270 nan 0.000 0.733 19 G N 1.210 110.012 108.800 0.003 0.000 2.755 19 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 19 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 19 G C -0.400 174.501 174.900 0.002 0.000 1.427 19 G CA -0.652 44.450 45.100 0.003 0.000 0.873 19 G HN 0.279 nan 8.290 nan 0.000 0.580 20 L N -1.556 119.669 121.223 0.003 0.000 2.443 20 L HA 0.035 4.375 4.340 -0.000 0.000 0.645 20 L C 1.279 178.150 176.870 0.002 0.000 1.007 20 L CA 1.028 55.869 54.840 0.002 0.000 1.350 20 L CB -2.039 40.020 42.059 0.001 0.000 2.011 20 L HN 2.516 nan 8.230 nan 0.000 0.954 21 A N 4.011 126.832 122.820 0.002 0.000 2.281 21 A HA 0.537 4.857 4.320 -0.000 0.000 0.271 21 A C 1.069 178.653 177.584 -0.000 0.000 1.196 21 A CA 0.545 52.582 52.037 0.000 0.000 0.807 21 A CB 0.313 19.312 19.000 -0.001 0.000 1.138 21 A HN 0.752 nan 8.150 nan 0.000 0.506 22 Q N -1.415 118.385 119.800 -0.001 0.000 2.459 22 Q HA 0.147 4.487 4.340 -0.000 0.000 0.260 22 Q C 0.880 176.880 176.000 -0.001 0.000 0.828 22 Q CA 0.925 56.728 55.803 -0.001 0.000 0.987 22 Q CB -0.081 28.657 28.738 -0.001 0.000 1.216 22 Q HN 0.808 nan 8.270 nan 0.000 0.558 23 G N 1.254 110.054 108.800 -0.001 0.000 2.807 23 G HA2 0.360 4.320 3.960 -0.000 0.000 0.316 23 G HA3 0.360 4.320 3.960 -0.000 0.000 0.316 23 G C 0.297 175.197 174.900 0.001 0.000 0.900 23 G CA -0.001 45.101 45.100 0.003 0.000 1.499 23 G HN -0.000 nan 8.290 nan 0.000 0.484 24 T N 1.154 115.708 114.554 0.000 0.000 2.837 24 T HA 0.015 4.365 4.350 -0.000 0.000 0.248 24 T C 1.058 175.758 174.700 0.001 0.000 1.033 24 T CA 0.543 62.643 62.100 0.001 0.000 1.150 24 T CB 0.027 68.895 68.868 0.000 0.000 0.865 24 T HN 0.392 nan 8.240 nan 0.000 0.425 25 D N 1.178 121.576 120.400 -0.002 0.000 2.414 25 D HA 0.263 4.903 4.640 -0.000 0.000 0.259 25 D C -0.169 176.132 176.300 0.003 0.000 1.269 25 D CA -0.300 53.696 54.000 -0.006 0.000 1.028 25 D CB 0.564 41.352 40.800 -0.020 0.000 1.093 25 D HN -0.022 nan 8.370 nan 0.000 0.545 26 V N 0.990 120.901 119.914 -0.005 0.000 2.218 26 V HA 0.089 4.209 4.120 -0.000 0.000 0.261 26 V C 0.951 177.041 176.094 -0.008 0.000 1.142 26 V CA -0.250 62.060 62.300 0.017 0.000 0.965 26 V CB 0.419 32.246 31.823 0.007 0.000 1.190 26 V HN 0.362 nan 8.190 nan 0.000 0.478 27 S N 2.135 117.846 115.700 0.019 0.000 2.701 27 S HA 0.303 4.773 4.470 -0.000 0.000 0.220 27 S C 0.685 175.009 174.600 -0.460 0.000 0.954 27 S CA 0.711 58.819 58.200 -0.153 0.000 0.936 27 S CB -0.187 62.931 63.200 -0.137 0.000 0.777 27 S HN 0.725 nan 8.310 nan 0.000 0.518 28 F N -0.503 119.251 119.950 -0.326 0.000 1.855 28 F HA 0.361 4.888 4.527 -0.000 0.000 0.228 28 F C 1.653 177.222 175.800 -0.386 0.000 1.236 28 F CA -0.345 57.297 58.000 -0.596 0.000 1.308 28 F CB -0.596 37.626 39.000 -1.298 0.000 1.877 28 F HN 0.122 nan 8.300 nan 0.000 0.272 29 G N 0.038 108.877 108.800 0.065 0.000 2.588 29 G HA2 0.337 4.297 3.960 -0.000 0.000 0.278 29 G HA3 0.337 4.297 3.960 -0.000 0.000 0.278 29 G C 0.500 175.509 174.900 0.181 0.000 1.307 29 G CA 0.262 45.649 45.100 0.479 0.000 1.016 29 G HN 0.337 nan 8.290 nan 0.000 0.503 30 S N -1.708 114.060 115.700 0.114 0.000 2.568 30 S HA 0.466 4.936 4.470 -0.000 0.000 0.232 30 S C -0.169 174.103 174.600 -0.546 0.000 0.975 30 S CA -0.467 57.605 58.200 -0.214 0.000 0.949 30 S CB -0.237 62.787 63.200 -0.293 0.000 0.829 30 S HN 0.310 nan 8.310 nan 0.000 0.479 31 F N -0.029 120.013 119.950 0.153 0.000 2.615 31 F HA 0.679 5.206 4.527 -0.000 0.000 0.312 31 F C 0.381 176.288 175.800 0.178 0.000 1.119 31 F CA -0.703 57.356 58.000 0.098 0.000 0.979 31 F CB 1.986 41.043 39.000 0.095 0.000 1.266 31 F HN 0.214 nan 8.300 nan 0.000 0.444 32 G N 1.675 110.628 108.800 0.255 0.000 2.687 32 G HA2 0.664 4.624 3.960 -0.000 0.000 0.291 32 G HA3 0.664 4.624 3.960 -0.000 0.000 0.291 32 G C -2.510 172.304 174.900 -0.143 0.000 1.420 32 G CA -0.825 44.367 45.100 0.153 0.000 0.796 32 G HN 0.654 nan 8.290 nan 0.000 0.485 33 L N 0.630 121.658 121.223 -0.325 0.000 2.343 33 L HA 0.585 4.925 4.340 -0.000 0.000 0.278 33 L C -0.046 176.746 176.870 -0.131 0.000 0.996 33 L CA -0.900 53.728 54.840 -0.354 0.000 0.831 33 L CB 1.686 43.310 42.059 -0.726 0.000 1.232 33 L HN 0.486 nan 8.230 nan 0.000 0.413 34 K N 2.457 122.825 120.400 -0.054 0.000 2.120 34 K HA 0.503 4.823 4.320 -0.000 0.000 0.245 34 K C 0.562 177.161 176.600 -0.002 0.000 1.024 34 K CA 0.767 57.045 56.287 -0.014 0.000 0.906 34 K CB 1.497 34.006 32.500 0.016 0.000 1.051 34 K HN 0.637 nan 8.250 nan 0.000 0.491 35 A N 0.981 123.802 122.820 0.001 0.000 1.935 35 A HA 0.114 4.434 4.320 -0.000 0.000 0.211 35 A C -0.289 177.306 177.584 0.018 0.000 1.388 35 A CA 1.119 53.160 52.037 0.007 0.000 0.600 35 A CB -0.626 18.376 19.000 0.002 0.000 1.011 35 A HN 0.822 nan 8.150 nan 0.000 0.481 36 V N -0.862 119.064 119.914 0.019 0.000 5.534 36 V HA 0.240 4.360 4.120 -0.000 0.000 0.325 36 V C 0.348 176.456 176.094 0.023 0.000 0.622 36 V CA 0.805 63.120 62.300 0.024 0.000 1.198 36 V CB -2.462 29.381 31.823 0.034 0.000 1.407 36 V HN 2.548 nan 8.190 nan 0.000 0.477 37 G N 3.089 111.901 108.800 0.019 0.000 2.392 37 G HA2 0.281 4.241 3.960 -0.000 0.000 0.677 37 G HA3 0.281 4.241 3.960 -0.000 0.000 0.677 37 G C -0.889 174.020 174.900 0.015 0.000 1.334 37 G CA -0.354 44.756 45.100 0.018 0.000 0.961 37 G HN 0.919 nan 8.290 nan 0.000 0.616 38 R N -0.291 120.217 120.500 0.014 0.000 3.055 38 R HA 0.919 5.259 4.340 -0.000 0.000 0.231 38 R C 0.566 176.874 176.300 0.014 0.000 1.443 38 R CA -0.292 55.815 56.100 0.012 0.000 1.063 38 R CB 1.236 31.542 30.300 0.010 0.000 1.514 38 R HN 2.516 nan 8.270 nan 0.000 0.510 39 G N 0.288 109.095 108.800 0.012 0.000 2.373 39 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.634 39 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.634 39 G C -1.546 173.362 174.900 0.013 0.000 1.267 39 G CA -0.911 44.198 45.100 0.015 0.000 1.008 39 G HN 0.720 nan 8.290 nan 0.000 0.497 40 R N -1.209 119.302 120.500 0.018 0.000 2.637 40 R HA 0.803 5.143 4.340 -0.000 0.000 0.291 40 R C -1.257 175.060 176.300 0.027 0.000 0.963 40 R CA -1.021 55.088 56.100 0.015 0.000 0.901 40 R CB 2.123 32.429 30.300 0.009 0.000 1.160 40 R HN 0.546 nan 8.270 nan 0.000 0.457 41 L N 2.157 123.390 121.223 0.018 0.000 2.301 41 L HA 0.280 4.620 4.340 -0.000 0.000 0.278 41 L C -0.399 176.492 176.870 0.036 0.000 1.022 41 L CA -0.001 54.855 54.840 0.027 0.000 0.854 41 L CB 1.791 43.853 42.059 0.004 0.000 1.226 41 L HN 0.767 nan 8.230 nan 0.000 0.429 42 T N 2.832 117.435 114.554 0.083 0.000 2.908 42 T HA 0.045 4.395 4.350 -0.000 0.000 0.325 42 T C 1.416 176.170 174.700 0.089 0.000 1.092 42 T CA 0.592 62.774 62.100 0.136 0.000 1.125 42 T CB 0.910 69.887 68.868 0.183 0.000 1.016 42 T HN 0.722 nan 8.240 nan 0.000 0.550 43 A N 2.927 125.813 122.820 0.110 0.000 2.248 43 A HA -0.027 4.293 4.320 -0.000 0.000 0.210 43 A C 2.185 179.807 177.584 0.063 0.000 1.174 43 A CA 0.915 52.980 52.037 0.048 0.000 0.750 43 A CB -0.205 18.841 19.000 0.076 0.000 0.780 43 A HN 0.798 nan 8.150 nan 0.000 0.478 44 R N -1.348 119.206 120.500 0.089 0.000 2.167 44 R HA 0.049 4.389 4.340 -0.000 0.000 0.201 44 R C 2.064 178.405 176.300 0.068 0.000 1.024 44 R CA 0.682 56.824 56.100 0.070 0.000 1.053 44 R CB -0.227 30.109 30.300 0.060 0.000 0.987 44 R HN 0.611 nan 8.270 nan 0.000 0.493 45 Q N 1.137 120.982 119.800 0.075 0.000 2.135 45 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 45 Q C 2.175 178.241 176.000 0.111 0.000 0.981 45 Q CA 1.584 57.434 55.803 0.078 0.000 0.856 45 Q CB -0.167 28.617 28.738 0.077 0.000 0.902 45 Q HN 0.458 nan 8.270 nan 0.000 0.425 46 I N -1.472 119.168 120.570 0.116 0.000 2.500 46 I HA -0.071 4.099 4.170 -0.000 0.000 0.252 46 I C 2.025 178.268 176.117 0.210 0.000 1.142 46 I CA 0.921 62.337 61.300 0.193 0.000 1.451 46 I CB -0.393 37.640 38.000 0.055 0.000 1.093 46 I HN 0.052 nan 8.210 nan 0.000 0.430 47 E N 1.756 122.026 120.200 0.116 0.000 2.170 47 E HA 0.048 4.398 4.350 -0.000 0.000 0.191 47 E C 2.265 178.910 176.600 0.075 0.000 0.981 47 E CA 1.119 57.576 56.400 0.095 0.000 0.830 47 E CB 0.287 30.023 29.700 0.061 0.000 0.775 47 E HN 0.521 nan 8.360 nan 0.000 0.470 48 A N 0.523 123.382 122.820 0.064 0.000 2.016 48 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 48 A C 2.181 179.781 177.584 0.026 0.000 1.162 48 A CA 1.276 53.337 52.037 0.040 0.000 0.662 48 A CB -0.091 18.930 19.000 0.034 0.000 0.812 48 A HN 0.213 nan 8.150 nan 0.000 0.450 49 A N -0.571 122.273 122.820 0.040 0.000 2.081 49 A HA 0.061 4.381 4.320 -0.000 0.000 0.214 49 A C 2.158 179.647 177.584 -0.159 0.000 1.158 49 A CA 1.010 53.025 52.037 -0.036 0.000 0.724 49 A CB -0.346 18.660 19.000 0.009 0.000 0.826 49 A HN 0.464 nan 8.150 nan 0.000 0.463 50 R N -0.043 120.444 120.500 -0.021 0.000 2.062 50 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 50 R C 2.383 178.680 176.300 -0.006 0.000 1.128 50 R CA 1.417 57.519 56.100 0.003 0.000 0.960 50 R CB -0.291 30.128 30.300 0.198 0.000 0.855 50 R HN 0.535 nan 8.270 nan 0.000 0.432 51 R N 0.230 120.738 120.500 0.014 0.000 2.070 51 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 51 R C 2.033 178.328 176.300 -0.007 0.000 1.138 51 R CA 1.792 57.897 56.100 0.008 0.000 0.936 51 R CB -0.483 29.826 30.300 0.015 0.000 0.839 51 R HN 0.265 nan 8.270 nan 0.000 0.429 52 A N 0.971 123.784 122.820 -0.012 0.000 2.178 52 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 52 A C 2.067 179.639 177.584 -0.020 0.000 1.157 52 A CA 1.515 53.543 52.037 -0.014 0.000 0.689 52 A CB -0.573 18.420 19.000 -0.011 0.000 0.787 52 A HN 0.640 nan 8.150 nan 0.000 0.465 53 M N -1.631 117.950 119.600 -0.032 0.000 2.357 53 M HA -0.015 4.465 4.480 -0.000 0.000 0.266 53 M C 1.366 177.653 176.300 -0.022 0.000 1.095 53 M CA 1.847 57.135 55.300 -0.019 0.000 1.156 53 M CB 0.049 32.627 32.600 -0.037 0.000 1.365 53 M HN 0.218 nan 8.290 nan 0.000 0.447 54 T N 0.353 114.895 114.554 -0.019 0.000 3.088 54 T HA 0.032 4.382 4.350 -0.000 0.000 0.259 54 T C 1.577 176.261 174.700 -0.027 0.000 1.122 54 T CA 0.535 62.621 62.100 -0.023 0.000 1.095 54 T CB -0.177 68.683 68.868 -0.014 0.000 0.930 54 T HN 0.300 nan 8.240 nan 0.000 0.508 55 R N 1.745 122.231 120.500 -0.023 0.000 2.115 55 R HA 0.188 4.528 4.340 -0.000 0.000 0.230 55 R C 2.254 178.537 176.300 -0.029 0.000 1.111 55 R CA 1.295 57.382 56.100 -0.022 0.000 0.976 55 R CB -0.676 29.614 30.300 -0.017 0.000 0.870 55 R HN 0.360 nan 8.270 nan 0.000 0.445 56 A N -0.202 122.596 122.820 -0.037 0.000 1.835 56 A HA -0.064 4.256 4.320 -0.000 0.000 0.213 56 A C 2.163 179.714 177.584 -0.054 0.000 1.210 56 A CA 1.462 53.471 52.037 -0.047 0.000 0.605 56 A CB -1.116 17.850 19.000 -0.057 0.000 0.860 56 A HN 0.212 nan 8.150 nan 0.000 0.447 57 V N -2.646 117.228 119.914 -0.067 0.000 2.469 57 V HA -0.090 4.030 4.120 -0.000 0.000 0.251 57 V C 0.905 176.968 176.094 -0.051 0.000 1.064 57 V CA 1.858 64.116 62.300 -0.070 0.000 1.066 57 V CB -1.396 30.377 31.823 -0.084 0.000 0.667 57 V HN 0.676 nan 8.190 nan 0.000 0.461 58 K N -1.140 119.234 120.400 -0.043 0.000 1.399 58 K HA -0.237 4.083 4.320 -0.000 0.000 0.733 58 K C 0.547 177.127 176.600 -0.033 0.000 1.997 58 K CA 0.924 57.191 56.287 -0.033 0.000 1.105 58 K CB -0.986 31.496 32.500 -0.030 0.000 2.031 58 K HN 0.391 nan 8.250 nan 0.000 0.456 59 R N 2.315 122.799 120.500 -0.028 0.000 4.886 59 R HA -0.025 4.315 4.340 -0.000 0.000 0.181 59 R C -0.640 175.642 176.300 -0.030 0.000 1.989 59 R CA 0.699 56.783 56.100 -0.027 0.000 1.623 59 R CB -0.405 29.883 30.300 -0.021 0.000 1.383 59 R HN 0.206 nan 8.270 nan 0.000 0.847 60 Q N -0.370 119.407 119.800 -0.038 0.000 2.359 60 Q HA 0.452 4.792 4.340 -0.000 0.000 0.274 60 Q C -0.311 175.659 176.000 -0.051 0.000 1.074 60 Q CA -0.429 55.351 55.803 -0.039 0.000 0.810 60 Q CB 2.453 31.168 28.738 -0.038 0.000 1.342 60 Q HN 0.520 nan 8.270 nan 0.000 0.427 61 G N 1.749 110.521 108.800 -0.047 0.000 2.760 61 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.246 61 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.246 61 G C -1.188 173.642 174.900 -0.116 0.000 1.359 61 G CA -0.454 44.611 45.100 -0.059 0.000 0.861 61 G HN 0.504 nan 8.290 nan 0.000 0.541 62 K N -1.009 119.281 120.400 -0.185 0.000 2.316 62 K HA 0.817 5.137 4.320 -0.000 0.000 0.251 62 K C -1.013 175.308 176.600 -0.464 0.000 0.934 62 K CA -0.839 55.206 56.287 -0.403 0.000 0.802 62 K CB 1.385 33.509 32.500 -0.626 0.000 1.171 62 K HN 0.598 nan 8.250 nan 0.000 0.426 63 I N 3.546 123.809 120.570 -0.511 0.000 2.466 63 I HA 0.465 4.635 4.170 -0.000 0.000 0.289 63 I C -1.150 174.752 176.117 -0.360 0.000 1.026 63 I CA -0.329 60.807 61.300 -0.275 0.000 1.078 63 I CB 1.175 39.142 38.000 -0.055 0.000 1.249 63 I HN 0.486 nan 8.210 nan 0.000 0.429 64 W N 6.673 128.026 121.300 0.090 0.000 2.781 64 W HA 0.652 5.312 4.660 0.000 0.000 0.345 64 W C -0.720 175.791 176.519 -0.013 0.000 1.085 64 W CA -0.703 56.629 57.345 -0.022 0.000 1.198 64 W CB 1.726 31.093 29.460 -0.156 0.000 1.423 64 W HN 0.138 nan 8.180 nan 0.000 0.532 65 I N 2.251 122.904 120.570 0.139 0.000 2.447 65 I HA 0.333 4.503 4.170 -0.000 0.000 0.287 65 I C 1.040 177.101 176.117 -0.094 0.000 1.023 65 I CA -0.710 60.553 61.300 -0.062 0.000 1.083 65 I CB 2.418 40.377 38.000 -0.069 0.000 1.245 65 I HN 0.384 nan 8.210 nan 0.000 0.434 66 R N 3.095 123.504 120.500 -0.152 0.000 2.087 66 R HA 0.123 4.463 4.340 -0.000 0.000 0.216 66 R C 0.465 176.723 176.300 -0.070 0.000 1.114 66 R CA 0.624 56.654 56.100 -0.117 0.000 1.002 66 R CB 0.332 30.572 30.300 -0.099 0.000 0.903 66 R HN 0.594 nan 8.270 nan 0.000 0.445 67 V N 0.074 119.923 119.914 -0.108 0.000 2.572 67 V HA 0.230 4.350 4.120 -0.000 0.000 0.291 67 V C -0.447 175.649 176.094 0.003 0.000 1.039 67 V CA -0.305 61.962 62.300 -0.056 0.000 1.055 67 V CB 0.370 32.132 31.823 -0.101 0.000 0.969 67 V HN 0.025 nan 8.190 nan 0.000 0.482 68 F N 7.449 127.346 119.950 -0.087 0.000 2.477 68 F HA 0.651 5.178 4.527 -0.000 0.000 0.335 68 F C -1.472 174.297 175.800 -0.051 0.000 1.130 68 F CA -2.151 55.803 58.000 -0.076 0.000 0.948 68 F CB 2.092 41.046 39.000 -0.076 0.000 1.154 68 F HN 0.453 nan 8.300 nan 0.000 0.439 69 P HA -0.323 nan 4.420 nan 0.000 0.220 69 P C 0.514 177.696 177.300 -0.198 0.000 0.849 69 P CA 2.804 65.610 63.100 -0.489 0.000 1.048 69 P CB 0.079 31.328 31.700 -0.752 0.000 0.727 70 D N -3.895 116.400 120.400 -0.175 0.000 4.086 70 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 70 D C 0.216 176.662 176.300 0.244 0.000 1.042 70 D CA 1.939 56.033 54.000 0.157 0.000 2.327 70 D CB -1.601 39.323 40.800 0.206 0.000 1.166 70 D HN 0.282 nan 8.370 nan 0.000 0.431 71 K N 0.968 121.498 120.400 0.217 0.000 2.350 71 K HA 0.259 4.579 4.320 -0.000 0.000 0.279 71 K C -2.016 174.746 176.600 0.270 0.000 1.027 71 K CA -0.860 55.559 56.287 0.220 0.000 0.969 71 K CB 1.366 33.910 32.500 0.073 0.000 0.954 71 K HN -0.045 nan 8.250 nan 0.000 0.474 72 P HA -0.132 nan 4.420 nan 0.000 0.205 72 P C -0.513 176.448 177.300 -0.564 0.000 1.193 72 P CA 0.453 63.300 63.100 -0.422 0.000 0.929 72 P CB 0.037 31.594 31.700 -0.238 0.000 0.772 73 I N -1.179 119.178 120.570 -0.355 0.000 8.102 73 I HA -0.131 4.039 4.170 -0.000 0.000 0.126 73 I C -0.111 175.834 176.117 -0.287 0.000 1.850 73 I CA 0.458 61.548 61.300 -0.351 0.000 2.038 73 I CB -2.243 35.393 38.000 -0.607 0.000 3.769 73 I HN 0.176 nan 8.210 nan 0.000 0.169 74 T N 4.009 118.477 114.554 -0.144 0.000 2.950 74 T HA 0.889 5.239 4.350 -0.000 0.000 0.288 74 T C -0.316 174.379 174.700 -0.008 0.000 1.035 74 T CA -0.927 61.125 62.100 -0.080 0.000 1.028 74 T CB 3.227 72.053 68.868 -0.070 0.000 1.109 74 T HN 0.496 nan 8.240 nan 0.000 0.514 75 E N 0.147 120.350 120.200 0.005 0.000 2.291 75 E HA 0.272 4.622 4.350 -0.000 0.000 0.276 75 E C -1.322 175.280 176.600 0.003 0.000 0.896 75 E CA -0.704 55.707 56.400 0.018 0.000 0.774 75 E CB 2.492 32.216 29.700 0.039 0.000 1.227 75 E HN 0.555 nan 8.360 nan 0.000 0.413 76 K N 4.155 124.557 120.400 0.002 0.000 2.292 76 K HA 0.199 4.519 4.320 -0.000 0.000 0.290 76 K C -1.907 174.692 176.600 -0.002 0.000 1.083 76 K CA -1.587 54.700 56.287 -0.001 0.000 0.918 76 K CB 0.453 32.953 32.500 -0.000 0.000 1.089 76 K HN 0.202 nan 8.250 nan 0.000 0.473 77 P HA -0.305 nan 4.420 nan 0.000 0.225 77 P C 0.511 177.807 177.300 -0.006 0.000 1.037 77 P CA 0.354 63.451 63.100 -0.006 0.000 0.997 77 P CB 0.249 31.946 31.700 -0.006 0.000 0.612 78 L N -2.163 119.056 121.223 -0.006 0.000 3.277 78 L HA 0.344 4.684 4.340 -0.000 0.000 0.178 78 L C 1.237 178.105 176.870 -0.004 0.000 1.384 78 L CA 0.967 55.803 54.840 -0.006 0.000 1.254 78 L CB -1.210 40.845 42.059 -0.007 0.000 1.593 78 L HN 0.110 nan 8.230 nan 0.000 0.748 79 A N 0.844 123.662 122.820 -0.004 0.000 2.728 79 A HA 0.265 4.585 4.320 -0.000 0.000 0.258 79 A C -0.018 177.565 177.584 -0.002 0.000 1.454 79 A CA 0.041 52.076 52.037 -0.003 0.000 1.146 79 A CB -1.045 17.954 19.000 -0.003 0.000 0.985 79 A HN 0.173 nan 8.150 nan 0.000 0.603 80 V N 0.334 120.247 119.914 -0.002 0.000 2.394 80 V HA 0.397 4.517 4.120 -0.000 0.000 0.282 80 V C 0.424 176.518 176.094 -0.001 0.000 1.031 80 V CA -0.906 61.394 62.300 -0.001 0.000 0.881 80 V CB 0.882 32.704 31.823 -0.001 0.000 0.982 80 V HN 0.732 nan 8.190 nan 0.000 0.451 81 R N 5.785 126.285 120.500 -0.000 0.000 2.734 81 R HA 0.266 4.606 4.340 -0.000 0.000 0.266 81 R C 0.369 176.669 176.300 0.001 0.000 1.044 81 R CA -0.165 55.935 56.100 0.000 0.000 1.128 81 R CB 0.288 30.588 30.300 0.001 0.000 1.010 81 R HN 0.659 nan 8.270 nan 0.000 0.461 82 M N 0.887 120.488 119.600 0.001 0.000 2.232 82 M HA 0.079 4.559 4.480 -0.000 0.000 0.321 82 M C 1.165 177.466 176.300 0.003 0.000 1.101 82 M CA 0.564 55.865 55.300 0.002 0.000 1.181 82 M CB 0.309 32.910 32.600 0.001 0.000 1.432 82 M HN 0.926 nan 8.290 nan 0.000 0.457 83 G N 2.298 111.100 108.800 0.004 0.000 2.366 83 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.299 83 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.299 83 G C 0.478 175.382 174.900 0.005 0.000 1.020 83 G CA 0.166 45.269 45.100 0.005 0.000 1.026 83 G HN 0.635 nan 8.290 nan 0.000 0.512 84 K N 0.289 120.692 120.400 0.005 0.000 2.576 84 K HA 0.467 4.787 4.320 -0.000 0.000 0.209 84 K C 1.037 177.641 176.600 0.005 0.000 1.049 84 K CA 0.556 56.845 56.287 0.005 0.000 1.140 84 K CB 0.213 32.715 32.500 0.003 0.000 0.871 84 K HN 1.672 nan 8.250 nan 0.000 0.479 85 G N 1.244 110.048 108.800 0.007 0.000 2.525 85 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.685 85 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.685 85 G C -1.220 173.684 174.900 0.007 0.000 1.285 85 G CA -1.052 44.053 45.100 0.008 0.000 0.849 85 G HN 0.134 nan 8.290 nan 0.000 0.653 86 K N 1.084 121.489 120.400 0.008 0.000 2.336 86 K HA 0.482 4.802 4.320 -0.000 0.000 0.290 86 K C 1.382 177.980 176.600 -0.004 0.000 1.067 86 K CA 0.369 56.658 56.287 0.005 0.000 0.962 86 K CB -0.090 32.414 32.500 0.007 0.000 1.008 86 K HN 1.151 nan 8.250 nan 0.000 0.467 87 G N 3.539 112.335 108.800 -0.006 0.000 2.855 87 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.248 87 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.248 87 G C -0.123 174.764 174.900 -0.021 0.000 1.243 87 G CA -0.523 44.571 45.100 -0.010 0.000 0.881 87 G HN 0.881 nan 8.290 nan 0.000 0.598 88 N N -1.871 116.815 118.700 -0.024 0.000 2.476 88 N HA 0.422 5.162 4.740 -0.000 0.000 0.287 88 N C -0.031 175.440 175.510 -0.065 0.000 1.262 88 N CA -0.537 52.489 53.050 -0.040 0.000 0.980 88 N CB 0.374 38.845 38.487 -0.027 0.000 1.163 88 N HN 0.526 nan 8.380 nan 0.000 0.592 89 V N -3.464 116.387 119.914 -0.106 0.000 2.644 89 V HA 0.457 4.577 4.120 -0.000 0.000 0.295 89 V C 0.376 176.389 176.094 -0.135 0.000 1.053 89 V CA -0.485 61.699 62.300 -0.193 0.000 0.987 89 V CB 1.066 32.666 31.823 -0.371 0.000 1.006 89 V HN 0.835 nan 8.190 nan 0.000 0.472 90 E N 1.410 121.554 120.200 -0.093 0.000 2.665 90 E HA 0.249 4.599 4.350 -0.000 0.000 0.225 90 E C -1.106 175.616 176.600 0.202 0.000 0.922 90 E CA 0.129 56.563 56.400 0.056 0.000 1.242 90 E CB 1.490 31.244 29.700 0.090 0.000 1.197 90 E HN 0.903 nan 8.360 nan 0.000 0.581 91 Y N -2.568 117.555 120.300 -0.295 0.000 2.755 91 Y HA 0.356 4.906 4.550 -0.000 0.000 0.368 91 Y C -2.130 173.581 175.900 -0.314 0.000 1.177 91 Y CA -2.272 55.709 58.100 -0.199 0.000 1.290 91 Y CB -0.516 37.915 38.460 -0.048 0.000 1.415 91 Y HN -0.173 nan 8.280 nan 0.000 0.501 92 W N 1.880 123.074 121.300 -0.176 0.000 2.481 92 W HA 0.841 5.501 4.660 -0.000 0.000 0.369 92 W C -0.575 175.775 176.519 -0.283 0.000 1.235 92 W CA -0.934 56.256 57.345 -0.258 0.000 1.344 92 W CB 1.566 30.933 29.460 -0.154 0.000 1.360 92 W HN 0.648 nan 8.180 nan 0.000 0.658 93 V N 0.568 120.487 119.914 0.008 0.000 3.036 93 V HA 0.681 4.801 4.120 -0.000 0.000 0.280 93 V C -1.629 174.451 176.094 -0.022 0.000 1.497 93 V CA -1.056 61.219 62.300 -0.040 0.000 0.982 93 V CB 1.450 33.218 31.823 -0.093 0.000 1.171 93 V HN 0.872 nan 8.190 nan 0.000 0.444 94 A N 6.478 129.279 122.820 -0.031 0.000 2.253 94 A HA 0.731 5.051 4.320 -0.000 0.000 0.316 94 A C -0.613 176.966 177.584 -0.009 0.000 1.327 94 A CA -0.502 51.525 52.037 -0.017 0.000 0.917 94 A CB 0.461 19.440 19.000 -0.035 0.000 1.162 94 A HN 1.014 nan 8.150 nan 0.000 0.535 95 L N 4.184 125.407 121.223 0.001 0.000 2.699 95 L HA 0.055 4.395 4.340 -0.000 0.000 0.283 95 L C 0.587 177.457 176.870 0.001 0.000 1.166 95 L CA 0.673 55.514 54.840 0.002 0.000 1.043 95 L CB -1.454 40.607 42.059 0.005 0.000 1.369 95 L HN 0.654 nan 8.230 nan 0.000 0.462 96 I N 1.500 122.068 120.570 -0.003 0.000 2.532 96 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 96 I C 0.083 176.200 176.117 -0.000 0.000 1.014 96 I CA -0.431 60.866 61.300 -0.006 0.000 1.340 96 I CB 1.028 39.019 38.000 -0.014 0.000 1.422 96 I HN 0.610 nan 8.210 nan 0.000 0.528 97 Q N 4.430 124.230 119.800 -0.001 0.000 2.458 97 Q HA 0.630 4.970 4.340 -0.000 0.000 0.282 97 Q C -2.981 173.021 176.000 0.003 0.000 1.106 97 Q CA -2.476 53.329 55.803 0.003 0.000 0.814 97 Q CB 0.780 29.520 28.738 0.003 0.000 1.425 97 Q HN 0.402 nan 8.270 nan 0.000 0.437 98 P HA 0.018 nan 4.420 nan 0.000 0.260 98 P C 0.622 177.926 177.300 0.006 0.000 1.172 98 P CA 2.416 65.521 63.100 0.008 0.000 0.760 98 P CB -0.020 31.686 31.700 0.010 0.000 0.773 99 G N 2.734 111.538 108.800 0.006 0.000 2.349 99 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.213 99 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.213 99 G C 0.053 174.952 174.900 -0.002 0.000 1.044 99 G CA -0.507 44.596 45.100 0.004 0.000 0.633 99 G HN 0.483 nan 8.290 nan 0.000 0.506 100 K N 1.611 122.007 120.400 -0.006 0.000 2.404 100 K HA 0.174 4.494 4.320 -0.000 0.000 0.271 100 K C 0.583 177.167 176.600 -0.026 0.000 1.130 100 K CA 0.432 56.709 56.287 -0.017 0.000 1.181 100 K CB 0.599 33.087 32.500 -0.021 0.000 0.840 100 K HN 0.750 nan 8.250 nan 0.000 0.483 101 V N 6.786 126.684 119.914 -0.028 0.000 2.446 101 V HA -0.057 4.063 4.120 -0.000 0.000 0.276 101 V C 1.363 177.411 176.094 -0.078 0.000 1.030 101 V CA -0.290 61.988 62.300 -0.037 0.000 1.033 101 V CB 0.118 31.933 31.823 -0.013 0.000 0.993 101 V HN 0.522 nan 8.190 nan 0.000 0.477 102 L N 6.991 128.156 121.223 -0.097 0.000 1.982 102 L HA 0.132 4.472 4.340 -0.000 0.000 0.206 102 L C 0.702 177.339 176.870 -0.388 0.000 1.078 102 L CA 1.774 56.469 54.840 -0.241 0.000 0.749 102 L CB -1.386 40.616 42.059 -0.095 0.000 0.894 102 L HN 0.665 nan 8.230 nan 0.000 0.436 103 Y N -1.313 118.904 120.300 -0.138 0.000 2.805 103 Y HA 0.615 5.165 4.550 -0.000 0.000 0.321 103 Y C 0.236 176.152 175.900 0.027 0.000 1.203 103 Y CA -1.232 56.834 58.100 -0.057 0.000 1.165 103 Y CB 0.845 39.246 38.460 -0.099 0.000 1.371 103 Y HN 0.022 nan 8.280 nan 0.000 0.564 104 E N -0.015 120.449 120.200 0.440 0.000 2.445 104 E HA 0.538 4.888 4.350 -0.000 0.000 0.279 104 E C -1.707 175.252 176.600 0.598 0.000 1.018 104 E CA -1.061 55.657 56.400 0.530 0.000 0.816 104 E CB 3.303 33.335 29.700 0.552 0.000 1.356 104 E HN 0.489 nan 8.360 nan 0.000 0.462 105 M N 0.679 120.601 119.600 0.537 0.000 2.658 105 M HA 0.329 4.809 4.480 -0.000 0.000 0.295 105 M C -1.138 175.368 176.300 0.343 0.000 1.248 105 M CA 0.067 55.559 55.300 0.320 0.000 0.843 105 M CB 2.048 34.738 32.600 0.149 0.000 1.749 105 M HN 0.542 nan 8.290 nan 0.000 0.464 106 D N 0.054 120.576 120.400 0.202 0.000 2.712 106 D HA 0.240 4.880 4.640 -0.000 0.000 0.181 106 D C 0.614 177.013 176.300 0.165 0.000 1.434 106 D CA 0.680 54.815 54.000 0.226 0.000 1.446 106 D CB 0.154 41.057 40.800 0.173 0.000 1.609 106 D HN 0.727 nan 8.370 nan 0.000 0.340 107 G N 1.199 110.040 108.800 0.068 0.000 3.263 107 G HA2 0.429 4.389 3.960 -0.000 0.000 0.246 107 G HA3 0.429 4.389 3.960 -0.000 0.000 0.246 107 G C -0.275 174.648 174.900 0.038 0.000 0.982 107 G CA 0.477 45.606 45.100 0.048 0.000 1.897 107 G HN 0.362 nan 8.290 nan 0.000 0.624 108 V N 0.201 120.162 119.914 0.077 0.000 2.827 108 V HA 0.304 4.424 4.120 -0.000 0.000 0.250 108 V C -2.642 173.483 176.094 0.052 0.000 1.755 108 V CA -1.440 60.880 62.300 0.032 0.000 0.888 108 V CB 2.224 34.022 31.823 -0.042 0.000 1.303 108 V HN 0.243 nan 8.190 nan 0.000 0.470 109 P HA 0.245 nan 4.420 nan 0.000 0.271 109 P C -0.710 176.497 177.300 -0.154 0.000 1.233 109 P CA -0.109 63.045 63.100 0.090 0.000 0.789 109 P CB 0.266 32.011 31.700 0.075 0.000 0.951 110 E N 0.800 120.888 120.200 -0.187 0.000 2.059 110 E HA 0.025 4.375 4.350 -0.000 0.000 0.262 110 E C 0.187 176.650 176.600 -0.229 0.000 1.230 110 E CA -0.017 56.156 56.400 -0.379 0.000 0.951 110 E CB 0.066 29.689 29.700 -0.128 0.000 1.038 110 E HN 0.384 nan 8.360 nan 0.000 0.425 111 E N 3.050 123.091 120.200 -0.265 0.000 1.828 111 E HA -0.089 4.261 4.350 -0.000 0.000 0.253 111 E C 0.458 176.937 176.600 -0.201 0.000 1.065 111 E CA -0.217 56.060 56.400 -0.205 0.000 1.718 111 E CB -0.718 28.904 29.700 -0.130 0.000 3.776 111 E HN 0.400 nan 8.360 nan 0.000 0.951 112 L N 1.099 122.214 121.223 -0.180 0.000 2.599 112 L HA 0.430 4.770 4.340 -0.000 0.000 0.230 112 L C 1.476 178.205 176.870 -0.234 0.000 1.141 112 L CA 1.520 56.260 54.840 -0.168 0.000 0.877 112 L CB -0.681 41.304 42.059 -0.123 0.000 1.009 112 L HN 0.405 nan 8.230 nan 0.000 0.447 113 A N -0.190 122.445 122.820 -0.309 0.000 1.887 113 A HA -0.092 4.228 4.320 -0.000 0.000 0.210 113 A C 2.385 179.762 177.584 -0.345 0.000 1.221 113 A CA 0.534 52.320 52.037 -0.419 0.000 0.635 113 A CB -0.329 18.326 19.000 -0.575 0.000 0.881 113 A HN 0.316 nan 8.150 nan 0.000 0.456 114 R N -0.415 119.912 120.500 -0.288 0.000 2.075 114 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 114 R C 1.924 178.114 176.300 -0.183 0.000 1.126 114 R CA 1.426 57.290 56.100 -0.393 0.000 0.963 114 R CB -0.145 29.570 30.300 -0.976 0.000 0.858 114 R HN 0.454 nan 8.270 nan 0.000 0.435 115 E N -0.024 120.062 120.200 -0.191 0.000 2.338 115 E HA -0.114 4.236 4.350 -0.000 0.000 0.197 115 E C 1.497 178.049 176.600 -0.080 0.000 1.007 115 E CA 0.862 57.193 56.400 -0.116 0.000 0.849 115 E CB 0.209 29.841 29.700 -0.115 0.000 0.774 115 E HN 0.451 nan 8.360 nan 0.000 0.506 116 A N 0.650 123.389 122.820 -0.135 0.000 1.840 116 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 116 A C 1.180 178.792 177.584 0.046 0.000 1.198 116 A CA 0.595 52.557 52.037 -0.124 0.000 0.608 116 A CB -0.607 18.218 19.000 -0.291 0.000 0.839 116 A HN 0.151 nan 8.150 nan 0.000 0.443 117 F N 0.438 120.418 119.950 0.051 0.000 2.706 117 F HA 0.179 4.706 4.527 -0.000 0.000 0.315 117 F C 1.616 177.453 175.800 0.061 0.000 1.286 117 F CA 0.268 58.313 58.000 0.075 0.000 1.424 117 F CB -0.401 38.731 39.000 0.221 0.000 1.262 117 F HN 0.200 nan 8.300 nan 0.000 0.547 118 K N -0.430 120.068 120.400 0.162 0.000 2.556 118 K HA 0.217 4.537 4.320 -0.000 0.000 0.201 118 K C 1.442 178.072 176.600 0.050 0.000 1.423 118 K CA 0.165 56.501 56.287 0.082 0.000 1.010 118 K CB 0.041 32.554 32.500 0.022 0.000 1.409 118 K HN 0.409 nan 8.250 nan 0.000 0.538 119 L N 0.894 122.139 121.223 0.037 0.000 2.611 119 L HA 0.218 4.558 4.340 -0.000 0.000 0.229 119 L C 1.190 178.069 176.870 0.015 0.000 1.137 119 L CA 0.328 55.178 54.840 0.016 0.000 0.901 119 L CB 0.285 42.343 42.059 -0.002 0.000 1.098 119 L HN 0.123 nan 8.230 nan 0.000 0.456 120 A N -1.701 121.138 122.820 0.032 0.000 2.141 120 A HA 0.388 4.708 4.320 -0.000 0.000 0.201 120 A C 2.133 179.711 177.584 -0.009 0.000 1.344 120 A CA 0.609 52.640 52.037 -0.010 0.000 0.971 120 A CB -0.142 18.828 19.000 -0.050 0.000 1.035 120 A HN 0.301 nan 8.150 nan 0.000 0.480 121 A N 0.602 123.442 122.820 0.034 0.000 1.877 121 A HA 0.169 4.489 4.320 -0.000 0.000 0.216 121 A C 2.259 179.863 177.584 0.032 0.000 1.186 121 A CA 1.946 54.007 52.037 0.039 0.000 0.620 121 A CB -0.945 18.099 19.000 0.073 0.000 0.822 121 A HN 1.191 nan 8.150 nan 0.000 0.443 122 A N -1.025 121.812 122.820 0.029 0.000 2.248 122 A HA -0.015 4.305 4.320 -0.000 0.000 0.210 122 A C 1.647 179.243 177.584 0.021 0.000 1.174 122 A CA 1.210 53.261 52.037 0.023 0.000 0.750 122 A CB -0.206 18.805 19.000 0.018 0.000 0.780 122 A HN 0.371 nan 8.150 nan 0.000 0.478 123 K N -0.635 119.777 120.400 0.020 0.000 2.358 123 K HA 0.325 4.645 4.320 -0.000 0.000 0.197 123 K C 0.211 176.833 176.600 0.036 0.000 1.025 123 K CA 0.060 56.361 56.287 0.023 0.000 1.104 123 K CB 0.084 32.594 32.500 0.016 0.000 0.855 123 K HN 0.455 nan 8.250 nan 0.000 0.531 124 L N 1.614 122.862 121.223 0.041 0.000 2.416 124 L HA 0.273 4.613 4.340 -0.000 0.000 0.263 124 L C -1.396 175.500 176.870 0.043 0.000 1.065 124 L CA -1.511 53.361 54.840 0.053 0.000 0.798 124 L CB 0.507 42.604 42.059 0.064 0.000 1.267 124 L HN -0.137 nan 8.230 nan 0.000 0.467 125 P HA 0.287 nan 4.420 nan 0.000 0.278 125 P C -0.939 176.381 177.300 0.033 0.000 1.502 125 P CA 0.155 63.277 63.100 0.036 0.000 1.114 125 P CB 0.322 32.046 31.700 0.039 0.000 1.541 126 I N -3.100 117.491 120.570 0.035 0.000 2.685 126 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 126 I C -0.278 175.859 176.117 0.034 0.000 1.292 126 I CA -1.983 59.335 61.300 0.031 0.000 1.050 126 I CB 1.175 39.192 38.000 0.028 0.000 1.301 126 I HN -0.227 nan 8.210 nan 0.000 0.425 127 K N 3.109 123.528 120.400 0.032 0.000 2.323 127 K HA 0.099 4.419 4.320 -0.000 0.000 0.262 127 K C -0.243 176.382 176.600 0.040 0.000 1.238 127 K CA 0.516 56.825 56.287 0.036 0.000 1.249 127 K CB -1.085 31.435 32.500 0.033 0.000 0.805 127 K HN 0.814 nan 8.250 nan 0.000 0.489 128 T N 0.122 114.704 114.554 0.047 0.000 2.859 128 T HA 0.315 4.665 4.350 -0.000 0.000 0.281 128 T C -0.080 174.663 174.700 0.072 0.000 1.005 128 T CA -0.822 61.307 62.100 0.047 0.000 1.025 128 T CB 2.032 70.922 68.868 0.036 0.000 0.977 128 T HN 0.526 nan 8.240 nan 0.000 0.458 129 T N 1.064 115.666 114.554 0.080 0.000 2.949 129 T HA 0.617 4.967 4.350 -0.000 0.000 0.287 129 T C -1.023 173.791 174.700 0.189 0.000 1.034 129 T CA -0.849 61.332 62.100 0.136 0.000 1.018 129 T CB 0.789 69.728 68.868 0.119 0.000 1.135 129 T HN 0.514 nan 8.240 nan 0.000 0.532 130 F N 2.105 122.117 119.950 0.104 0.000 2.389 130 F HA 0.605 5.132 4.527 -0.000 0.000 0.337 130 F C -0.527 175.370 175.800 0.161 0.000 1.112 130 F CA -0.031 58.068 58.000 0.165 0.000 1.192 130 F CB 0.847 39.948 39.000 0.168 0.000 1.185 130 F HN 0.252 nan 8.300 nan 0.000 0.552 131 V N 4.045 123.822 119.914 -0.227 0.000 2.733 131 V HA 0.270 4.390 4.120 -0.000 0.000 0.306 131 V C 0.104 176.178 176.094 -0.033 0.000 1.084 131 V CA -0.504 61.770 62.300 -0.044 0.000 0.905 131 V CB 1.152 32.956 31.823 -0.032 0.000 1.010 131 V HN 0.960 nan 8.190 nan 0.000 0.424 132 T N 1.402 116.012 114.554 0.093 0.000 5.471 132 T HA 0.179 4.529 4.350 -0.000 0.000 0.311 132 T C 1.020 175.673 174.700 -0.078 0.000 0.900 132 T CA 1.179 63.330 62.100 0.085 0.000 1.367 132 T CB 0.583 69.522 68.868 0.118 0.000 1.584 132 T HN 0.660 nan 8.240 nan 0.000 0.338 133 K N -0.780 119.560 120.400 -0.100 0.000 2.485 133 K HA 0.233 4.553 4.320 -0.000 0.000 0.200 133 K C -0.827 175.732 176.600 -0.068 0.000 1.352 133 K CA 0.477 56.686 56.287 -0.130 0.000 0.953 133 K CB 0.541 32.918 32.500 -0.206 0.000 1.387 133 K HN 0.775 nan 8.250 nan 0.000 0.512 134 T N 0.431 114.959 114.554 -0.043 0.000 0.541 134 T HA -0.118 4.232 4.350 -0.000 0.000 0.774 134 T C 0.397 175.077 174.700 -0.033 0.000 0.992 134 T CA 0.224 62.309 62.100 -0.026 0.000 4.077 134 T CB -0.552 68.302 68.868 -0.023 0.000 2.303 134 T HN 0.013 nan 8.240 nan 0.000 0.398 135 V N 2.901 122.801 119.914 -0.022 0.000 2.337 135 V HA 0.291 4.411 4.120 -0.000 0.000 0.182 135 V C 1.582 177.659 176.094 -0.028 0.000 1.020 135 V CA 0.845 63.131 62.300 -0.024 0.000 1.223 135 V CB -0.040 31.774 31.823 -0.015 0.000 0.750 135 V HN 0.882 nan 8.190 nan 0.000 0.463 136 M N 0.000 119.587 119.600 -0.022 0.000 2.572 136 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 136 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 136 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411