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 2qoz_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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 L N 2.509 123.695 121.223 -0.062 0.000 2.505 2 L HA 0.699 5.039 4.340 0.000 0.000 0.266 2 L C -1.431 175.259 176.870 -0.301 0.000 0.954 2 L CA 0.351 55.101 54.840 -0.151 0.000 0.852 2 L CB 1.897 43.851 42.059 -0.175 0.000 1.282 2 L HN 0.432 nan 8.230 nan 0.000 0.403 3 Q N 3.328 122.937 119.800 -0.318 0.000 2.829 3 Q HA 0.665 5.005 4.340 0.000 0.000 0.296 3 Q C -2.893 172.996 176.000 -0.184 0.000 0.893 3 Q CA -1.581 53.948 55.803 -0.456 0.000 0.772 3 Q CB 0.310 28.686 28.738 -0.602 0.000 1.489 3 Q HN 0.362 nan 8.270 nan 0.000 0.420 4 P HA 0.066 nan 4.420 nan 0.000 0.270 4 P C -0.250 176.926 177.300 -0.207 0.000 1.227 4 P CA -0.286 62.736 63.100 -0.130 0.000 0.788 4 P CB 0.535 32.072 31.700 -0.272 0.000 0.926 5 K N 0.632 120.959 120.400 -0.121 0.000 2.391 5 K HA 0.182 4.502 4.320 0.000 0.000 0.197 5 K C 0.261 176.813 176.600 -0.080 0.000 1.087 5 K CA 0.448 56.681 56.287 -0.090 0.000 1.012 5 K CB 0.636 33.104 32.500 -0.054 0.000 0.925 5 K HN 0.304 nan 8.250 nan 0.000 0.547 6 R N 1.740 122.184 120.500 -0.093 0.000 3.033 6 R HA 0.084 4.424 4.340 0.000 0.000 0.236 6 R C -1.082 175.168 176.300 -0.084 0.000 1.774 6 R CA 0.061 56.117 56.100 -0.073 0.000 1.401 6 R CB 0.595 30.857 30.300 -0.064 0.000 1.539 6 R HN 0.030 nan 8.270 nan 0.000 0.618 7 T N -0.878 113.634 114.554 -0.070 0.000 2.919 7 T HA 0.104 4.454 4.350 0.000 0.000 0.302 7 T C 1.268 175.910 174.700 -0.097 0.000 1.031 7 T CA -0.593 61.479 62.100 -0.046 0.000 1.127 7 T CB 2.011 70.916 68.868 0.061 0.000 0.952 7 T HN 0.166 nan 8.240 nan 0.000 0.540 8 K N 0.878 121.156 120.400 -0.203 0.000 2.057 8 K HA 0.093 4.413 4.320 0.000 0.000 0.207 8 K C -0.303 175.861 176.600 -0.727 0.000 1.049 8 K CA 1.148 57.110 56.287 -0.541 0.000 0.931 8 K CB -0.250 31.790 32.500 -0.766 0.000 0.714 8 K HN 0.697 nan 8.250 nan 0.000 0.440 9 F N -0.551 119.433 119.950 0.056 0.000 2.563 9 F HA 0.432 4.959 4.527 -0.000 0.000 0.316 9 F C 1.077 176.936 175.800 0.099 0.000 1.076 9 F CA -1.133 56.901 58.000 0.057 0.000 0.921 9 F CB 1.493 40.511 39.000 0.030 0.000 1.209 9 F HN -0.365 nan 8.300 nan 0.000 0.462 10 R N 0.967 121.628 120.500 0.268 0.000 2.105 10 R HA -0.017 4.323 4.340 0.000 0.000 0.239 10 R C -0.013 176.381 176.300 0.157 0.000 1.135 10 R CA 1.247 57.467 56.100 0.200 0.000 0.967 10 R CB -0.199 30.179 30.300 0.130 0.000 0.861 10 R HN 0.665 nan 8.270 nan 0.000 0.442 11 K N -1.124 119.356 120.400 0.133 0.000 2.349 11 K HA 0.551 4.871 4.320 0.000 0.000 0.243 11 K C -0.363 176.276 176.600 0.065 0.000 1.058 11 K CA -0.644 55.677 56.287 0.057 0.000 0.871 11 K CB 2.155 34.664 32.500 0.015 0.000 1.337 11 K HN -0.185 nan 8.250 nan 0.000 0.469 12 M N 0.018 119.638 119.600 0.033 0.000 2.622 12 M HA 0.313 4.793 4.480 0.000 0.000 0.276 12 M C -0.995 175.357 176.300 0.086 0.000 1.265 12 M CA -0.691 54.618 55.300 0.016 0.000 0.850 12 M CB 2.506 35.142 32.600 0.060 0.000 1.720 12 M HN 0.606 nan 8.290 nan 0.000 0.465 13 H N 0.080 119.148 119.070 -0.003 0.000 2.597 13 H HA 0.105 4.661 4.556 0.000 0.000 0.370 13 H C 0.555 175.881 175.328 -0.004 0.000 1.281 13 H CA -0.257 55.783 56.048 -0.012 0.000 1.422 13 H CB 1.155 30.909 29.762 -0.013 0.000 1.524 13 H HN 0.582 nan 8.280 nan 0.000 0.607 14 K N 1.226 121.694 120.400 0.113 0.000 2.015 14 K HA -0.145 4.175 4.320 0.000 0.000 0.216 14 K C 0.765 177.405 176.600 0.067 0.000 1.052 14 K CA 1.447 57.767 56.287 0.055 0.000 0.937 14 K CB -0.484 32.025 32.500 0.016 0.000 0.719 14 K HN 0.899 nan 8.250 nan 0.000 0.446 15 G N 0.199 109.045 108.800 0.077 0.000 2.750 15 G HA2 -0.276 3.684 3.960 0.000 0.000 0.228 15 G HA3 -0.276 3.684 3.960 0.000 0.000 0.228 15 G C -1.231 173.699 174.900 0.049 0.000 1.367 15 G CA 0.152 45.293 45.100 0.069 0.000 0.871 15 G HN 0.637 nan 8.290 nan 0.000 0.560 16 R N -1.301 119.226 120.500 0.046 0.000 2.824 16 R HA 0.377 4.717 4.340 0.000 0.000 0.267 16 R C -0.961 175.360 176.300 0.036 0.000 1.035 16 R CA -0.864 55.259 56.100 0.037 0.000 0.887 16 R CB 0.359 30.676 30.300 0.029 0.000 1.262 16 R HN 0.659 nan 8.270 nan 0.000 0.487 17 N N 0.223 118.942 118.700 0.032 0.000 2.508 17 N HA 0.349 5.089 4.740 0.000 0.000 0.285 17 N C -0.148 175.376 175.510 0.023 0.000 1.144 17 N CA -0.867 52.200 53.050 0.029 0.000 0.978 17 N CB 0.992 39.497 38.487 0.029 0.000 1.180 17 N HN 0.307 nan 8.380 nan 0.000 0.484 18 R N 1.129 121.642 120.500 0.021 0.000 2.600 18 R HA 0.265 4.605 4.340 0.000 0.000 0.392 18 R C 0.284 176.592 176.300 0.014 0.000 1.032 18 R CA -0.407 55.703 56.100 0.017 0.000 1.139 18 R CB 0.115 30.425 30.300 0.016 0.000 1.400 18 R HN 0.931 nan 8.270 nan 0.000 0.566 19 G N 1.649 110.458 108.800 0.015 0.000 2.880 19 G HA2 -0.211 3.749 3.960 0.000 0.000 0.617 19 G HA3 -0.211 3.749 3.960 0.000 0.000 0.617 19 G C -0.548 174.357 174.900 0.009 0.000 1.493 19 G CA -0.632 44.475 45.100 0.012 0.000 0.916 19 G HN 0.166 nan 8.290 nan 0.000 0.553 20 L N -2.330 118.897 121.223 0.006 0.000 3.086 20 L HA 0.012 4.352 4.340 0.000 0.000 0.560 20 L C 1.301 178.173 176.870 0.003 0.000 1.001 20 L CA 1.276 56.117 54.840 0.002 0.000 1.293 20 L CB -2.403 39.657 42.059 0.001 0.000 1.368 20 L HN 2.421 nan 8.230 nan 0.000 0.663 21 A N 4.297 127.117 122.820 0.001 0.000 2.829 21 A HA 0.702 5.022 4.320 0.000 0.000 0.248 21 A C 1.049 178.631 177.584 -0.003 0.000 1.654 21 A CA 0.170 52.209 52.037 0.002 0.000 0.860 21 A CB 0.298 19.300 19.000 0.002 0.000 1.696 21 A HN 0.699 nan 8.150 nan 0.000 0.576 22 Q N -1.079 118.719 119.800 -0.004 0.000 2.316 22 Q HA 0.143 4.483 4.340 0.000 0.000 0.235 22 Q C 1.120 177.108 176.000 -0.020 0.000 0.863 22 Q CA 0.729 56.526 55.803 -0.010 0.000 0.939 22 Q CB 0.054 28.789 28.738 -0.005 0.000 1.108 22 Q HN 0.777 nan 8.270 nan 0.000 0.522 23 G N 1.307 110.097 108.800 -0.017 0.000 3.353 23 G HA2 0.097 4.057 3.960 0.000 0.000 0.247 23 G HA3 0.097 4.057 3.960 0.000 0.000 0.247 23 G C 0.719 175.594 174.900 -0.041 0.000 1.025 23 G CA 0.140 45.223 45.100 -0.028 0.000 1.863 23 G HN 0.097 nan 8.290 nan 0.000 0.635 24 T N 0.822 115.350 114.554 -0.043 0.000 2.680 24 T HA -0.168 4.182 4.350 0.000 0.000 0.268 24 T C 0.884 175.548 174.700 -0.060 0.000 1.033 24 T CA 2.017 64.089 62.100 -0.046 0.000 1.152 24 T CB -0.233 68.608 68.868 -0.046 0.000 0.859 24 T HN 0.755 nan 8.240 nan 0.000 0.452 25 D N -1.115 119.239 120.400 -0.077 0.000 2.665 25 D HA 0.435 5.075 4.640 0.000 0.000 0.287 25 D C -0.351 175.876 176.300 -0.121 0.000 1.266 25 D CA -0.795 53.147 54.000 -0.096 0.000 0.830 25 D CB 0.657 41.398 40.800 -0.097 0.000 1.356 25 D HN 0.139 nan 8.370 nan 0.000 0.437 26 V N -2.126 117.703 119.914 -0.141 0.000 3.484 26 V HA 0.539 4.659 4.120 0.000 0.000 0.304 26 V C 0.371 176.316 176.094 -0.248 0.000 1.116 26 V CA 0.117 62.315 62.300 -0.170 0.000 1.187 26 V CB 0.729 32.444 31.823 -0.180 0.000 1.062 26 V HN 0.740 nan 8.190 nan 0.000 0.489 27 S N 1.268 116.753 115.700 -0.359 0.000 2.814 27 S HA 0.413 4.883 4.470 0.000 0.000 0.193 27 S C -0.451 173.533 174.600 -1.026 0.000 0.786 27 S CA -0.118 57.726 58.200 -0.593 0.000 0.913 27 S CB -0.329 62.500 63.200 -0.619 0.000 1.543 27 S HN 0.787 nan 8.310 nan 0.000 0.552 28 F N -0.411 119.200 119.950 -0.566 0.000 3.043 28 F HA 0.401 4.928 4.527 0.000 0.000 0.400 28 F C 1.351 176.435 175.800 -1.193 0.000 1.022 28 F CA 0.330 57.709 58.000 -1.035 0.000 1.005 28 F CB 0.516 38.462 39.000 -1.756 0.000 1.338 28 F HN 0.334 nan 8.300 nan 0.000 0.543 29 G N -0.212 108.278 108.800 -0.517 0.000 3.226 29 G HA2 0.404 4.364 3.960 0.000 0.000 0.175 29 G HA3 0.404 4.364 3.960 0.000 0.000 0.175 29 G C 0.484 175.197 174.900 -0.311 0.000 1.509 29 G CA 0.579 45.491 45.100 -0.313 0.000 1.046 29 G HN 0.247 nan 8.290 nan 0.000 0.768 30 S N -1.519 113.947 115.700 -0.390 0.000 2.284 30 S HA 0.380 4.850 4.470 0.000 0.000 0.213 30 S C -0.081 174.111 174.600 -0.679 0.000 0.861 30 S CA -0.324 57.506 58.200 -0.617 0.000 1.663 30 S CB -0.313 62.355 63.200 -0.887 0.000 1.253 30 S HN 0.359 nan 8.310 nan 0.000 0.584 31 F N 1.277 121.244 119.950 0.028 0.000 3.117 31 F HA 0.841 5.368 4.527 0.000 0.000 0.345 31 F C 0.890 176.603 175.800 -0.145 0.000 1.278 31 F CA -0.180 57.785 58.000 -0.058 0.000 1.035 31 F CB 0.810 40.048 39.000 0.397 0.000 1.531 31 F HN 0.463 nan 8.300 nan 0.000 0.515 32 G N 0.244 108.970 108.800 -0.124 0.000 2.392 32 G HA2 0.109 4.069 3.960 0.000 0.000 0.677 32 G HA3 0.109 4.069 3.960 0.000 0.000 0.677 32 G C -1.883 172.561 174.900 -0.759 0.000 1.334 32 G CA -1.248 43.415 45.100 -0.728 0.000 0.961 32 G HN 0.587 nan 8.290 nan 0.000 0.616 33 L N -0.168 120.687 121.223 -0.613 0.000 2.454 33 L HA 0.813 5.153 4.340 0.000 0.000 0.256 33 L C 0.495 177.297 176.870 -0.113 0.000 1.136 33 L CA -0.723 53.984 54.840 -0.222 0.000 0.804 33 L CB 1.512 43.568 42.059 -0.005 0.000 1.181 33 L HN 0.701 nan 8.230 nan 0.000 0.469 34 K N -0.533 119.842 120.400 -0.040 0.000 2.443 34 K HA 0.610 4.930 4.320 0.000 0.000 0.251 34 K C 0.041 176.639 176.600 -0.002 0.000 0.972 34 K CA 0.067 56.334 56.287 -0.033 0.000 0.833 34 K CB 1.756 34.236 32.500 -0.034 0.000 1.317 34 K HN 0.469 nan 8.250 nan 0.000 0.441 35 A N 0.967 123.783 122.820 -0.007 0.000 1.824 35 A HA -0.027 4.293 4.320 0.000 0.000 0.215 35 A C 0.788 178.381 177.584 0.016 0.000 1.209 35 A CA 2.636 54.676 52.037 0.005 0.000 0.614 35 A CB -0.942 18.059 19.000 0.000 0.000 0.852 35 A HN 1.092 nan 8.150 nan 0.000 0.447 36 V N -2.981 116.940 119.914 0.012 0.000 1.829 36 V HA -0.251 3.869 4.120 0.000 0.000 0.077 36 V C 1.006 177.111 176.094 0.018 0.000 0.722 36 V CA 1.661 63.971 62.300 0.017 0.000 1.573 36 V CB -2.258 29.581 31.823 0.027 0.000 1.665 36 V HN 1.698 nan 8.190 nan 0.000 0.866 37 G N -1.376 107.435 108.800 0.018 0.000 2.846 37 G HA2 0.748 4.708 3.960 0.000 0.000 0.299 37 G HA3 0.748 4.708 3.960 0.000 0.000 0.299 37 G C -0.919 173.991 174.900 0.017 0.000 1.242 37 G CA -0.457 44.654 45.100 0.018 0.000 0.800 37 G HN 0.242 nan 8.290 nan 0.000 0.538 38 R N -1.482 119.029 120.500 0.019 0.000 3.112 38 R HA 0.801 5.141 4.340 0.000 0.000 0.227 38 R C 0.195 176.508 176.300 0.022 0.000 1.519 38 R CA 0.138 56.250 56.100 0.020 0.000 1.051 38 R CB 1.471 31.782 30.300 0.019 0.000 1.652 38 R HN 1.645 nan 8.270 nan 0.000 0.517 39 G N 0.219 109.033 108.800 0.024 0.000 2.422 39 G HA2 -0.072 3.888 3.960 0.000 0.000 0.607 39 G HA3 -0.072 3.888 3.960 0.000 0.000 0.607 39 G C -1.609 173.309 174.900 0.030 0.000 1.270 39 G CA -0.814 44.302 45.100 0.026 0.000 0.992 39 G HN 0.675 nan 8.290 nan 0.000 0.499 40 R N -1.234 119.284 120.500 0.030 0.000 2.725 40 R HA 0.772 5.112 4.340 0.000 0.000 0.277 40 R C -0.958 175.353 176.300 0.017 0.000 0.987 40 R CA -1.156 54.965 56.100 0.035 0.000 0.901 40 R CB 1.666 32.000 30.300 0.057 0.000 1.207 40 R HN 0.505 nan 8.270 nan 0.000 0.463 41 L N 1.924 123.155 121.223 0.015 0.000 2.280 41 L HA 0.353 4.693 4.340 0.000 0.000 0.287 41 L C 0.828 177.679 176.870 -0.033 0.000 1.023 41 L CA -0.861 53.975 54.840 -0.008 0.000 0.819 41 L CB 1.994 44.056 42.059 0.004 0.000 1.212 41 L HN 0.918 nan 8.230 nan 0.000 0.420 42 T N -0.080 114.409 114.554 -0.108 0.000 3.658 42 T HA 0.233 4.583 4.350 0.000 0.000 0.250 42 T C 1.360 175.992 174.700 -0.113 0.000 1.060 42 T CA 0.327 62.299 62.100 -0.213 0.000 0.962 42 T CB -0.047 68.504 68.868 -0.528 0.000 1.075 42 T HN 0.879 nan 8.240 nan 0.000 0.610 43 A N 2.170 124.958 122.820 -0.053 0.000 1.345 43 A HA -0.455 3.865 4.320 0.000 0.000 0.222 43 A C 1.833 179.399 177.584 -0.030 0.000 0.343 43 A CA 2.466 54.472 52.037 -0.051 0.000 1.095 43 A CB -2.136 16.835 19.000 -0.048 0.000 1.469 43 A HN 0.680 nan 8.150 nan 0.000 0.722 44 R N 0.236 120.714 120.500 -0.037 0.000 2.185 44 R HA -0.260 4.080 4.340 0.000 0.000 0.247 44 R C 2.256 178.547 176.300 -0.015 0.000 1.159 44 R CA 2.451 58.535 56.100 -0.026 0.000 0.988 44 R CB -0.343 29.931 30.300 -0.044 0.000 0.871 44 R HN 0.867 nan 8.270 nan 0.000 0.458 45 Q N 0.013 119.801 119.800 -0.020 0.000 2.062 45 Q HA -0.097 4.243 4.340 0.000 0.000 0.196 45 Q C 2.242 178.279 176.000 0.062 0.000 0.967 45 Q CA 1.503 57.312 55.803 0.009 0.000 0.832 45 Q CB -0.274 28.463 28.738 -0.001 0.000 0.899 45 Q HN 0.526 nan 8.270 nan 0.000 0.442 46 I N -0.735 119.885 120.570 0.083 0.000 2.454 46 I HA -0.168 4.002 4.170 0.000 0.000 0.254 46 I C 1.929 178.151 176.117 0.176 0.000 1.156 46 I CA 1.612 63.031 61.300 0.197 0.000 1.433 46 I CB -0.076 38.003 38.000 0.131 0.000 1.082 46 I HN -0.008 nan 8.210 nan 0.000 0.432 47 E N 1.234 121.481 120.200 0.077 0.000 2.140 47 E HA 0.098 4.448 4.350 0.000 0.000 0.191 47 E C 2.347 178.962 176.600 0.025 0.000 0.973 47 E CA 1.054 57.483 56.400 0.048 0.000 0.829 47 E CB 0.019 29.730 29.700 0.019 0.000 0.781 47 E HN 0.623 nan 8.360 nan 0.000 0.466 48 A N 1.018 123.850 122.820 0.021 0.000 2.019 48 A HA -0.045 4.275 4.320 0.000 0.000 0.219 48 A C 2.249 179.833 177.584 -0.000 0.000 1.164 48 A CA 1.728 53.769 52.037 0.007 0.000 0.644 48 A CB -0.259 18.745 19.000 0.006 0.000 0.805 48 A HN 0.251 nan 8.150 nan 0.000 0.449 49 A N -0.257 122.567 122.820 0.008 0.000 1.850 49 A HA -0.004 4.316 4.320 0.000 0.000 0.212 49 A C 2.209 179.730 177.584 -0.105 0.000 1.208 49 A CA 1.283 53.298 52.037 -0.037 0.000 0.609 49 A CB -0.563 18.426 19.000 -0.018 0.000 0.860 49 A HN 0.492 nan 8.150 nan 0.000 0.448 50 R N -0.175 120.257 120.500 -0.114 0.000 2.112 50 R HA -0.203 4.137 4.340 0.000 0.000 0.242 50 R C 2.317 178.576 176.300 -0.068 0.000 1.137 50 R CA 1.985 58.017 56.100 -0.114 0.000 0.944 50 R CB -0.391 29.906 30.300 -0.005 0.000 0.857 50 R HN 0.485 nan 8.270 nan 0.000 0.435 51 R N -0.499 119.979 120.500 -0.036 0.000 2.154 51 R HA -0.194 4.146 4.340 0.000 0.000 0.248 51 R C 2.160 178.435 176.300 -0.042 0.000 1.155 51 R CA 1.713 57.794 56.100 -0.031 0.000 0.979 51 R CB -0.244 30.045 30.300 -0.018 0.000 0.869 51 R HN 0.392 nan 8.270 nan 0.000 0.452 52 A N 0.304 123.093 122.820 -0.051 0.000 1.924 52 A HA -0.026 4.294 4.320 0.000 0.000 0.211 52 A C 2.034 179.571 177.584 -0.078 0.000 1.198 52 A CA 0.361 52.365 52.037 -0.055 0.000 0.657 52 A CB -0.301 18.672 19.000 -0.046 0.000 0.852 52 A HN 0.228 nan 8.150 nan 0.000 0.454 53 M N 0.169 119.707 119.600 -0.103 0.000 2.088 53 M HA -0.214 4.266 4.480 0.000 0.000 0.256 53 M C 2.086 178.311 176.300 -0.125 0.000 1.071 53 M CA 2.589 57.803 55.300 -0.142 0.000 1.097 53 M CB -0.473 32.020 32.600 -0.178 0.000 1.315 53 M HN 0.450 nan 8.290 nan 0.000 0.406 54 T N -0.030 114.469 114.554 -0.092 0.000 2.674 54 T HA -0.167 4.183 4.350 0.000 0.000 0.265 54 T C 1.447 176.108 174.700 -0.065 0.000 1.039 54 T CA 1.039 63.097 62.100 -0.070 0.000 1.150 54 T CB -0.447 68.389 68.868 -0.053 0.000 0.864 54 T HN 0.384 nan 8.240 nan 0.000 0.427 55 R N 1.496 121.961 120.500 -0.059 0.000 4.886 55 R HA 0.306 4.646 4.340 0.000 0.000 0.181 55 R C 0.378 176.643 176.300 -0.059 0.000 1.989 55 R CA 0.405 56.475 56.100 -0.050 0.000 1.623 55 R CB -0.736 29.539 30.300 -0.041 0.000 1.383 55 R HN 0.453 nan 8.270 nan 0.000 0.847 56 A N -0.076 122.702 122.820 -0.070 0.000 1.781 56 A HA 0.010 4.330 4.320 0.000 0.000 0.180 56 A C 0.790 178.324 177.584 -0.083 0.000 1.996 56 A CA -0.228 51.761 52.037 -0.080 0.000 1.576 56 A CB 0.373 19.311 19.000 -0.104 0.000 1.609 56 A HN 0.192 nan 8.150 nan 0.000 0.304 57 V N 1.283 121.145 119.914 -0.087 0.000 3.602 57 V HA 0.054 4.174 4.120 0.000 0.000 0.289 57 V C 1.241 177.308 176.094 -0.044 0.000 1.265 57 V CA 1.436 63.692 62.300 -0.072 0.000 1.202 57 V CB -1.091 30.689 31.823 -0.071 0.000 1.012 57 V HN 0.643 nan 8.190 nan 0.000 0.431 58 K N 0.345 120.719 120.400 -0.043 0.000 10.660 58 K HA -0.344 3.976 4.320 0.000 0.000 0.523 58 K C 1.772 178.356 176.600 -0.027 0.000 0.379 58 K CA 2.534 58.802 56.287 -0.031 0.000 1.947 58 K CB -0.947 31.539 32.500 -0.024 0.000 0.758 58 K HN 0.508 nan 8.250 nan 0.000 1.189 59 R N 0.428 120.915 120.500 -0.022 0.000 2.303 59 R HA -0.019 4.321 4.340 0.000 0.000 0.058 59 R C -0.562 175.732 176.300 -0.010 0.000 0.827 59 R CA 0.713 56.801 56.100 -0.019 0.000 2.966 59 R CB -0.425 29.866 30.300 -0.016 0.000 1.253 59 R HN 0.538 nan 8.270 nan 0.000 0.527 60 Q N 2.468 122.268 119.800 -0.000 0.000 2.539 60 Q HA 0.391 4.731 4.340 0.000 0.000 0.268 60 Q C 0.501 176.520 176.000 0.033 0.000 1.109 60 Q CA 0.743 56.557 55.803 0.018 0.000 0.968 60 Q CB 0.112 28.865 28.738 0.024 0.000 1.309 60 Q HN 0.508 nan 8.270 nan 0.000 0.497 61 G N 0.399 109.234 108.800 0.059 0.000 2.846 61 G HA2 -0.281 3.679 3.960 0.000 0.000 0.660 61 G HA3 -0.281 3.679 3.960 0.000 0.000 0.660 61 G C -1.202 173.737 174.900 0.064 0.000 1.464 61 G CA -0.031 45.128 45.100 0.098 0.000 0.891 61 G HN 0.803 nan 8.290 nan 0.000 0.552 62 K N -0.033 120.431 120.400 0.106 0.000 2.426 62 K HA 0.610 4.930 4.320 0.000 0.000 0.254 62 K C 0.446 177.026 176.600 -0.034 0.000 0.936 62 K CA -1.127 55.120 56.287 -0.068 0.000 0.801 62 K CB 0.798 33.193 32.500 -0.175 0.000 1.139 62 K HN 0.755 nan 8.250 nan 0.000 0.424 63 I N 0.313 120.800 120.570 -0.137 0.000 2.970 63 I HA 0.546 4.716 4.170 0.000 0.000 0.310 63 I C -0.491 175.550 176.117 -0.127 0.000 1.010 63 I CA -0.518 60.819 61.300 0.062 0.000 1.228 63 I CB 0.351 38.395 38.000 0.072 0.000 1.433 63 I HN 0.462 nan 8.210 nan 0.000 0.573 64 W N 2.718 124.144 121.300 0.209 0.000 3.127 64 W HA 0.604 5.264 4.660 0.000 0.000 0.330 64 W C -1.531 175.122 176.519 0.224 0.000 1.187 64 W CA -0.586 56.841 57.345 0.138 0.000 1.198 64 W CB 2.126 31.644 29.460 0.097 0.000 1.408 64 W HN 0.340 nan 8.180 nan 0.000 0.529 65 I N 3.635 124.390 120.570 0.309 0.000 2.495 65 I HA 0.267 4.437 4.170 0.000 0.000 0.277 65 I C 1.160 177.327 176.117 0.084 0.000 1.045 65 I CA -0.619 60.773 61.300 0.153 0.000 1.135 65 I CB 1.298 39.401 38.000 0.172 0.000 1.241 65 I HN 0.215 nan 8.210 nan 0.000 0.469 66 R N 2.926 123.440 120.500 0.023 0.000 2.276 66 R HA 0.093 4.433 4.340 0.000 0.000 0.203 66 R C 0.597 176.909 176.300 0.022 0.000 1.017 66 R CA 0.468 56.598 56.100 0.051 0.000 1.010 66 R CB -0.189 30.142 30.300 0.052 0.000 0.900 66 R HN 0.546 nan 8.270 nan 0.000 0.469 67 V N -2.016 117.871 119.914 -0.045 0.000 2.612 67 V HA 0.663 4.783 4.120 0.000 0.000 0.301 67 V C -0.648 175.523 176.094 0.128 0.000 1.046 67 V CA -0.975 61.325 62.300 -0.001 0.000 0.946 67 V CB 1.545 33.302 31.823 -0.109 0.000 1.003 67 V HN -0.042 nan 8.190 nan 0.000 0.459 68 F N 5.036 124.974 119.950 -0.020 0.000 2.608 68 F HA 0.721 5.248 4.527 0.000 0.000 0.309 68 F C -2.152 173.666 175.800 0.031 0.000 1.103 68 F CA -1.552 56.448 58.000 -0.001 0.000 0.954 68 F CB 2.706 41.700 39.000 -0.010 0.000 1.267 68 F HN 0.526 nan 8.300 nan 0.000 0.444 69 P HA -0.085 nan 4.420 nan 0.000 0.196 69 P C 0.215 177.625 177.300 0.184 0.000 1.105 69 P CA 2.312 65.382 63.100 -0.050 0.000 0.866 69 P CB 0.275 31.897 31.700 -0.129 0.000 0.706 70 D N -2.279 118.232 120.400 0.186 0.000 2.304 70 D HA -0.234 4.406 4.640 0.000 0.000 0.162 70 D C 0.204 176.819 176.300 0.527 0.000 1.458 70 D CA 2.094 56.256 54.000 0.269 0.000 1.334 70 D CB -2.081 38.909 40.800 0.317 0.000 1.250 70 D HN 0.304 nan 8.370 nan 0.000 0.458 71 K N 1.002 121.694 120.400 0.485 0.000 2.349 71 K HA 0.353 4.673 4.320 0.000 0.000 0.288 71 K C -1.899 174.934 176.600 0.389 0.000 1.058 71 K CA -1.347 55.179 56.287 0.397 0.000 0.953 71 K CB 1.211 33.856 32.500 0.242 0.000 0.997 71 K HN -0.015 nan 8.250 nan 0.000 0.477 72 P HA -0.133 nan 4.420 nan 0.000 0.205 72 P C -0.607 176.394 177.300 -0.498 0.000 1.193 72 P CA 0.612 63.362 63.100 -0.583 0.000 0.929 72 P CB 0.021 31.526 31.700 -0.325 0.000 0.772 73 I N -1.487 118.904 120.570 -0.298 0.000 7.450 73 I HA -0.136 4.034 4.170 0.000 0.000 0.126 73 I C 0.227 176.026 176.117 -0.531 0.000 1.839 73 I CA 0.473 61.582 61.300 -0.317 0.000 2.040 73 I CB -2.747 35.118 38.000 -0.224 0.000 3.653 73 I HN 0.206 nan 8.210 nan 0.000 0.170 74 T N 2.784 117.126 114.554 -0.353 0.000 2.902 74 T HA 0.757 5.107 4.350 0.000 0.000 0.280 74 T C 0.043 174.584 174.700 -0.264 0.000 0.992 74 T CA -0.469 61.433 62.100 -0.330 0.000 1.015 74 T CB 3.133 71.874 68.868 -0.212 0.000 1.044 74 T HN 0.528 nan 8.240 nan 0.000 0.520 75 E N -0.033 120.034 120.200 -0.222 0.000 2.404 75 E HA 0.522 4.872 4.350 0.000 0.000 0.264 75 E C -0.741 175.801 176.600 -0.097 0.000 0.946 75 E CA -1.064 55.249 56.400 -0.145 0.000 0.806 75 E CB 2.057 31.677 29.700 -0.132 0.000 1.334 75 E HN 0.545 nan 8.360 nan 0.000 0.429 76 K N 0.854 121.215 120.400 -0.065 0.000 2.350 76 K HA 0.466 4.786 4.320 0.000 0.000 0.241 76 K C -2.419 174.160 176.600 -0.034 0.000 0.994 76 K CA -1.850 54.408 56.287 -0.047 0.000 0.839 76 K CB 1.440 33.917 32.500 -0.038 0.000 1.244 76 K HN 0.263 nan 8.250 nan 0.000 0.443 77 P HA -0.075 nan 4.420 nan 0.000 0.271 77 P C 0.021 177.312 177.300 -0.014 0.000 1.228 77 P CA 0.039 63.127 63.100 -0.019 0.000 0.797 77 P CB 0.348 32.039 31.700 -0.016 0.000 0.914 78 L N -0.853 120.364 121.223 -0.010 0.000 2.627 78 L HA 0.365 4.705 4.340 0.000 0.000 0.233 78 L C 1.013 177.880 176.870 -0.006 0.000 1.144 78 L CA 0.859 55.695 54.840 -0.006 0.000 0.892 78 L CB -1.182 40.875 42.059 -0.003 0.000 1.039 78 L HN 0.358 nan 8.230 nan 0.000 0.442 79 A N -1.063 121.753 122.820 -0.007 0.000 2.904 79 A HA 0.404 4.724 4.320 0.000 0.000 0.213 79 A C -0.666 176.913 177.584 -0.008 0.000 1.506 79 A CA -0.330 51.703 52.037 -0.007 0.000 1.486 79 A CB -0.429 18.568 19.000 -0.005 0.000 1.093 79 A HN -0.069 nan 8.150 nan 0.000 0.805 80 V N 0.252 120.160 119.914 -0.010 0.000 2.617 80 V HA 0.578 4.698 4.120 0.000 0.000 0.298 80 V C 0.630 176.717 176.094 -0.011 0.000 1.048 80 V CA -0.760 61.533 62.300 -0.011 0.000 0.964 80 V CB 1.428 33.243 31.823 -0.014 0.000 1.004 80 V HN 0.667 nan 8.190 nan 0.000 0.466 81 R N 4.931 125.425 120.500 -0.010 0.000 2.401 81 R HA 0.241 4.581 4.340 0.000 0.000 0.299 81 R C 0.255 176.548 176.300 -0.012 0.000 1.064 81 R CA -0.210 55.883 56.100 -0.010 0.000 1.000 81 R CB 0.306 30.601 30.300 -0.009 0.000 0.973 81 R HN 0.676 nan 8.270 nan 0.000 0.438 82 M N 2.571 122.163 119.600 -0.013 0.000 2.199 82 M HA -0.054 4.426 4.480 0.000 0.000 0.346 82 M C 0.662 176.953 176.300 -0.016 0.000 1.120 82 M CA 1.491 56.783 55.300 -0.015 0.000 0.932 82 M CB -0.576 32.015 32.600 -0.014 0.000 1.724 82 M HN 0.887 nan 8.290 nan 0.000 0.465 83 G N 4.718 113.506 108.800 -0.018 0.000 2.880 83 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 83 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 83 G C 0.372 175.263 174.900 -0.016 0.000 0.486 83 G CA -0.113 44.976 45.100 -0.019 0.000 0.914 83 G HN 0.794 nan 8.290 nan 0.000 0.427 84 K N 0.424 120.814 120.400 -0.017 0.000 2.464 84 K HA 0.314 4.634 4.320 0.000 0.000 0.181 84 K C 0.564 177.156 176.600 -0.013 0.000 1.786 84 K CA 0.676 56.955 56.287 -0.014 0.000 1.021 84 K CB 0.641 33.133 32.500 -0.013 0.000 1.603 84 K HN 2.346 nan 8.250 nan 0.000 0.570 85 G N 2.113 110.903 108.800 -0.016 0.000 2.621 85 G HA2 -0.070 3.890 3.960 0.000 0.000 0.355 85 G HA3 -0.070 3.890 3.960 0.000 0.000 0.355 85 G C -1.044 173.844 174.900 -0.020 0.000 1.509 85 G CA -0.896 44.195 45.100 -0.015 0.000 1.000 85 G HN -0.005 nan 8.290 nan 0.000 0.646 86 K N 0.756 121.144 120.400 -0.020 0.000 2.548 86 K HA 0.206 4.526 4.320 0.000 0.000 0.277 86 K C 1.377 177.956 176.600 -0.035 0.000 1.001 86 K CA 1.002 57.273 56.287 -0.027 0.000 1.102 86 K CB 0.187 32.676 32.500 -0.018 0.000 0.848 86 K HN 0.956 nan 8.250 nan 0.000 0.487 87 G N 3.128 111.898 108.800 -0.050 0.000 2.606 87 G HA2 -0.004 3.956 3.960 0.000 0.000 0.252 87 G HA3 -0.004 3.956 3.960 0.000 0.000 0.252 87 G C -0.566 174.289 174.900 -0.076 0.000 1.206 87 G CA -0.764 44.300 45.100 -0.060 0.000 0.861 87 G HN 0.843 nan 8.290 nan 0.000 0.561 88 N N -1.034 117.620 118.700 -0.076 0.000 2.482 88 N HA 0.270 5.010 4.740 0.000 0.000 0.260 88 N C 0.276 175.693 175.510 -0.154 0.000 1.236 88 N CA -0.509 52.489 53.050 -0.088 0.000 0.938 88 N CB 1.079 39.531 38.487 -0.059 0.000 1.128 88 N HN 0.559 nan 8.380 nan 0.000 0.448 89 V N -1.825 117.972 119.914 -0.195 0.000 2.617 89 V HA 0.059 4.179 4.120 0.000 0.000 0.304 89 V C 0.850 176.742 176.094 -0.337 0.000 1.040 89 V CA -0.049 62.039 62.300 -0.354 0.000 1.149 89 V CB 0.540 32.076 31.823 -0.479 0.000 0.914 89 V HN 0.744 nan 8.190 nan 0.000 0.487 90 E N 3.578 123.506 120.200 -0.453 0.000 2.079 90 E HA 0.233 4.583 4.350 0.000 0.000 0.191 90 E C 0.427 176.870 176.600 -0.262 0.000 0.961 90 E CA 1.455 57.651 56.400 -0.340 0.000 0.823 90 E CB 0.186 29.650 29.700 -0.393 0.000 0.789 90 E HN 0.986 nan 8.360 nan 0.000 0.459 91 Y N -4.326 115.802 120.300 -0.287 0.000 3.168 91 Y HA 0.643 5.193 4.550 -0.000 0.000 0.291 91 Y C -1.327 174.257 175.900 -0.527 0.000 1.801 91 Y CA -1.730 56.225 58.100 -0.241 0.000 1.060 91 Y CB 0.742 39.163 38.460 -0.065 0.000 1.539 91 Y HN -0.217 nan 8.280 nan 0.000 0.500 92 W N 1.231 122.797 121.300 0.443 0.000 2.728 92 W HA 0.644 5.304 4.660 0.000 0.000 0.324 92 W C -1.171 175.464 176.519 0.193 0.000 1.012 92 W CA -0.709 56.781 57.345 0.242 0.000 1.279 92 W CB 1.870 31.376 29.460 0.076 0.000 1.289 92 W HN 0.462 nan 8.180 nan 0.000 0.418 93 V N 2.751 122.907 119.914 0.403 0.000 3.262 93 V HA 0.861 4.981 4.120 0.000 0.000 0.313 93 V C -0.279 175.917 176.094 0.169 0.000 1.070 93 V CA -0.825 61.604 62.300 0.214 0.000 1.049 93 V CB 1.795 33.754 31.823 0.227 0.000 1.157 93 V HN 0.517 nan 8.190 nan 0.000 0.454 94 A N 3.863 126.742 122.820 0.097 0.000 2.545 94 A HA 0.636 4.956 4.320 0.000 0.000 0.300 94 A C -1.082 176.545 177.584 0.073 0.000 1.252 94 A CA -0.554 51.535 52.037 0.086 0.000 0.753 94 A CB 0.459 19.483 19.000 0.041 0.000 1.144 94 A HN 0.646 nan 8.150 nan 0.000 0.457 95 L N 3.109 124.384 121.223 0.086 0.000 2.615 95 L HA 0.211 4.551 4.340 0.000 0.000 0.271 95 L C 0.130 177.030 176.870 0.051 0.000 1.183 95 L CA 0.945 55.825 54.840 0.068 0.000 0.933 95 L CB -0.447 41.656 42.059 0.072 0.000 1.199 95 L HN 0.642 nan 8.230 nan 0.000 0.487 96 I N 1.534 122.126 120.570 0.038 0.000 2.689 96 I HA 0.737 4.907 4.170 0.000 0.000 0.299 96 I C -0.609 175.521 176.117 0.022 0.000 1.059 96 I CA -0.543 60.772 61.300 0.025 0.000 1.055 96 I CB 1.974 39.983 38.000 0.014 0.000 1.243 96 I HN 0.606 nan 8.210 nan 0.000 0.425 97 Q N 3.026 122.836 119.800 0.017 0.000 2.528 97 Q HA 0.675 5.015 4.340 0.000 0.000 0.289 97 Q C -3.054 172.952 176.000 0.009 0.000 1.091 97 Q CA -2.206 53.606 55.803 0.015 0.000 0.797 97 Q CB 0.986 29.734 28.738 0.016 0.000 1.466 97 Q HN 0.397 nan 8.270 nan 0.000 0.436 98 P HA 0.005 nan 4.420 nan 0.000 0.264 98 P C 0.119 177.419 177.300 0.000 0.000 1.173 98 P CA 2.196 65.299 63.100 0.006 0.000 0.761 98 P CB 0.007 31.711 31.700 0.007 0.000 0.794 99 G N 1.114 109.912 108.800 -0.003 0.000 2.370 99 G HA2 -0.186 3.774 3.960 0.000 0.000 0.295 99 G HA3 -0.186 3.774 3.960 0.000 0.000 0.295 99 G C -0.297 174.593 174.900 -0.016 0.000 1.045 99 G CA -0.219 44.874 45.100 -0.012 0.000 1.199 99 G HN 0.556 nan 8.290 nan 0.000 0.513 100 K N 0.264 120.653 120.400 -0.019 0.000 2.443 100 K HA 0.565 4.885 4.320 0.000 0.000 0.252 100 K C -0.148 176.427 176.600 -0.042 0.000 0.933 100 K CA -0.950 55.323 56.287 -0.025 0.000 0.792 100 K CB 2.128 34.617 32.500 -0.017 0.000 1.185 100 K HN 0.562 nan 8.250 nan 0.000 0.425 101 V N 7.362 127.247 119.914 -0.048 0.000 2.370 101 V HA 0.059 4.179 4.120 0.000 0.000 0.257 101 V C 1.143 177.179 176.094 -0.098 0.000 1.064 101 V CA -0.147 62.114 62.300 -0.064 0.000 0.975 101 V CB -0.144 31.651 31.823 -0.047 0.000 1.067 101 V HN 0.665 nan 8.190 nan 0.000 0.485 102 L N 6.734 127.877 121.223 -0.134 0.000 1.988 102 L HA 0.122 4.462 4.340 0.000 0.000 0.207 102 L C 0.460 176.980 176.870 -0.582 0.000 1.071 102 L CA 1.856 56.498 54.840 -0.330 0.000 0.744 102 L CB -0.944 41.022 42.059 -0.155 0.000 0.893 102 L HN 0.641 nan 8.230 nan 0.000 0.433 103 Y N -1.660 118.640 120.300 0.000 0.000 2.669 103 Y HA 0.505 5.055 4.550 0.000 0.000 0.335 103 Y C -0.202 175.747 175.900 0.082 0.000 1.116 103 Y CA -1.240 56.924 58.100 0.107 0.000 1.081 103 Y CB 1.342 39.927 38.460 0.208 0.000 1.297 103 Y HN -0.049 nan 8.280 nan 0.000 0.484 104 E N 1.592 122.088 120.200 0.492 0.000 2.278 104 E HA 0.444 4.794 4.350 0.000 0.000 0.272 104 E C -1.379 175.636 176.600 0.691 0.000 0.890 104 E CA -0.665 55.989 56.400 0.424 0.000 0.770 104 E CB 3.155 32.992 29.700 0.230 0.000 1.212 104 E HN 0.546 nan 8.360 nan 0.000 0.415 105 M N 1.763 121.785 119.600 0.704 0.000 2.777 105 M HA 0.310 4.790 4.480 0.000 0.000 0.307 105 M C -0.688 175.893 176.300 0.468 0.000 1.228 105 M CA 0.049 55.767 55.300 0.696 0.000 0.871 105 M CB 1.758 34.831 32.600 0.788 0.000 1.721 105 M HN 0.652 nan 8.290 nan 0.000 0.487 106 D N -0.177 120.472 120.400 0.415 0.000 2.573 106 D HA 0.172 4.812 4.640 0.000 0.000 0.118 106 D C 0.428 176.875 176.300 0.245 0.000 1.480 106 D CA 0.297 54.421 54.000 0.207 0.000 1.470 106 D CB -0.064 40.869 40.800 0.222 0.000 2.083 106 D HN 0.721 nan 8.370 nan 0.000 0.220 107 G N 1.295 110.229 108.800 0.223 0.000 2.686 107 G HA2 0.418 4.378 3.960 0.000 0.000 0.280 107 G HA3 0.418 4.378 3.960 0.000 0.000 0.280 107 G C -0.282 174.722 174.900 0.174 0.000 0.666 107 G CA 0.836 46.039 45.100 0.171 0.000 2.114 107 G HN 0.695 nan 8.290 nan 0.000 0.553 108 V N 2.893 122.945 119.914 0.230 0.000 2.769 108 V HA 0.272 4.392 4.120 0.000 0.000 0.247 108 V C -2.663 173.583 176.094 0.252 0.000 1.794 108 V CA -1.466 60.946 62.300 0.186 0.000 0.860 108 V CB 2.146 34.045 31.823 0.127 0.000 1.327 108 V HN 0.365 nan 8.190 nan 0.000 0.476 109 P HA 0.134 nan 4.420 nan 0.000 0.265 109 P C 0.832 178.100 177.300 -0.053 0.000 1.187 109 P CA 0.600 63.763 63.100 0.104 0.000 0.766 109 P CB 0.416 32.139 31.700 0.039 0.000 0.820 110 E N 1.877 122.001 120.200 -0.127 0.000 2.209 110 E HA -0.282 4.068 4.350 0.000 0.000 0.196 110 E C 1.121 177.507 176.600 -0.357 0.000 0.993 110 E CA 1.138 57.192 56.400 -0.577 0.000 0.819 110 E CB -0.387 29.164 29.700 -0.249 0.000 0.745 110 E HN 0.368 nan 8.360 nan 0.000 0.477 111 E N 0.213 120.305 120.200 -0.180 0.000 2.267 111 E HA -0.100 4.250 4.350 0.000 0.000 0.197 111 E C 1.589 178.077 176.600 -0.187 0.000 0.998 111 E CA 0.647 56.954 56.400 -0.155 0.000 0.830 111 E CB 0.078 29.730 29.700 -0.080 0.000 0.751 111 E HN 0.314 nan 8.360 nan 0.000 0.491 112 L N -1.241 119.864 121.223 -0.196 0.000 2.433 112 L HA 0.279 4.619 4.340 0.000 0.000 0.200 112 L C 1.969 178.680 176.870 -0.265 0.000 1.059 112 L CA 1.309 56.038 54.840 -0.186 0.000 0.835 112 L CB -1.064 40.926 42.059 -0.116 0.000 1.076 112 L HN 0.149 nan 8.230 nan 0.000 0.481 113 A N 0.530 123.167 122.820 -0.304 0.000 1.948 113 A HA -0.275 4.045 4.320 0.000 0.000 0.220 113 A C 2.389 179.740 177.584 -0.389 0.000 1.177 113 A CA 2.045 53.874 52.037 -0.347 0.000 0.636 113 A CB -0.644 18.199 19.000 -0.263 0.000 0.815 113 A HN 0.471 nan 8.150 nan 0.000 0.449 114 R N -0.651 119.499 120.500 -0.583 0.000 2.062 114 R HA -0.092 4.248 4.340 0.000 0.000 0.231 114 R C 0.931 176.955 176.300 -0.460 0.000 1.136 114 R CA 1.327 56.843 56.100 -0.973 0.000 0.948 114 R CB -0.106 29.496 30.300 -1.163 0.000 0.845 114 R HN 0.326 nan 8.270 nan 0.000 0.430 115 E N -0.192 119.803 120.200 -0.342 0.000 2.545 115 E HA 0.058 4.408 4.350 0.000 0.000 0.271 115 E C -0.507 175.974 176.600 -0.198 0.000 1.508 115 E CA 0.127 56.397 56.400 -0.217 0.000 1.774 115 E CB 0.682 30.279 29.700 -0.173 0.000 1.460 115 E HN 0.465 nan 8.360 nan 0.000 0.449 116 A N -0.213 122.468 122.820 -0.231 0.000 1.704 116 A HA 0.096 4.416 4.320 0.000 0.000 0.211 116 A C 1.131 178.591 177.584 -0.206 0.000 1.792 116 A CA -0.203 51.672 52.037 -0.269 0.000 1.264 116 A CB -0.400 18.343 19.000 -0.429 0.000 1.235 116 A HN 0.208 nan 8.150 nan 0.000 0.440 117 F N 1.788 121.727 119.950 -0.019 0.000 2.333 117 F HA 0.015 4.542 4.527 0.000 0.000 0.300 117 F C 2.096 177.903 175.800 0.011 0.000 1.083 117 F CA 1.545 59.564 58.000 0.032 0.000 1.395 117 F CB -0.072 39.031 39.000 0.173 0.000 1.056 117 F HN 0.274 nan 8.300 nan 0.000 0.529 118 K N 1.053 121.529 120.400 0.126 0.000 1.984 118 K HA -0.143 4.177 4.320 0.000 0.000 0.209 118 K C 1.919 178.540 176.600 0.036 0.000 1.046 118 K CA 1.410 57.736 56.287 0.064 0.000 0.934 118 K CB -0.413 32.085 32.500 -0.003 0.000 0.717 118 K HN 0.245 nan 8.250 nan 0.000 0.438 119 L N 0.342 121.561 121.223 -0.006 0.000 2.447 119 L HA -0.137 4.203 4.340 0.000 0.000 0.225 119 L C 2.322 179.187 176.870 -0.008 0.000 1.148 119 L CA 0.900 55.728 54.840 -0.019 0.000 0.808 119 L CB -0.488 41.541 42.059 -0.049 0.000 0.928 119 L HN 0.281 nan 8.230 nan 0.000 0.448 120 A N 0.062 122.893 122.820 0.018 0.000 1.920 120 A HA 0.270 4.590 4.320 0.000 0.000 0.209 120 A C 2.529 180.149 177.584 0.061 0.000 1.229 120 A CA 0.748 52.798 52.037 0.021 0.000 0.671 120 A CB -0.539 18.476 19.000 0.025 0.000 0.886 120 A HN 0.257 nan 8.150 nan 0.000 0.461 121 A N 0.245 123.129 122.820 0.108 0.000 2.076 121 A HA 0.156 4.476 4.320 0.000 0.000 0.220 121 A C 2.318 179.944 177.584 0.071 0.000 1.160 121 A CA 1.862 53.966 52.037 0.112 0.000 0.653 121 A CB -0.871 18.206 19.000 0.128 0.000 0.801 121 A HN 1.099 nan 8.150 nan 0.000 0.455 122 A N -0.257 122.592 122.820 0.050 0.000 2.032 122 A HA -0.170 4.150 4.320 0.000 0.000 0.221 122 A C 1.987 179.588 177.584 0.028 0.000 1.165 122 A CA 1.837 53.893 52.037 0.031 0.000 0.645 122 A CB -0.227 18.783 19.000 0.017 0.000 0.807 122 A HN 0.403 nan 8.150 nan 0.000 0.453 123 K N -0.665 119.754 120.400 0.032 0.000 2.284 123 K HA 0.256 4.576 4.320 0.000 0.000 0.198 123 K C 0.480 177.105 176.600 0.040 0.000 1.048 123 K CA 0.035 56.339 56.287 0.028 0.000 0.987 123 K CB -0.322 32.191 32.500 0.022 0.000 0.800 123 K HN 0.435 nan 8.250 nan 0.000 0.486 124 L N 2.942 124.203 121.223 0.063 0.000 2.410 124 L HA 0.043 4.383 4.340 0.000 0.000 0.273 124 L C -1.285 175.615 176.870 0.051 0.000 1.152 124 L CA -1.244 53.641 54.840 0.075 0.000 0.855 124 L CB 0.688 42.816 42.059 0.115 0.000 1.129 124 L HN -0.095 nan 8.230 nan 0.000 0.463 125 P HA -0.079 nan 4.420 nan 0.000 0.215 125 P C -0.015 177.303 177.300 0.031 0.000 1.157 125 P CA 0.931 64.046 63.100 0.026 0.000 0.863 125 P CB 0.211 31.920 31.700 0.015 0.000 0.787 126 I N 0.255 120.847 120.570 0.037 0.000 2.638 126 I HA 0.023 4.193 4.170 0.000 0.000 0.286 126 I C 0.876 177.019 176.117 0.044 0.000 1.088 126 I CA -0.482 60.840 61.300 0.037 0.000 1.397 126 I CB 0.113 38.134 38.000 0.035 0.000 1.414 126 I HN -0.134 nan 8.210 nan 0.000 0.566 127 K N 3.974 124.397 120.400 0.039 0.000 2.167 127 K HA 0.241 4.561 4.320 0.000 0.000 0.275 127 K C -0.094 176.535 176.600 0.049 0.000 1.103 127 K CA -0.437 55.876 56.287 0.043 0.000 0.963 127 K CB -0.768 31.752 32.500 0.034 0.000 1.243 127 K HN 0.746 nan 8.250 nan 0.000 0.407 128 T N -0.184 114.408 114.554 0.064 0.000 2.874 128 T HA 0.220 4.570 4.350 0.000 0.000 0.281 128 T C 0.260 175.010 174.700 0.083 0.000 0.994 128 T CA -0.603 61.539 62.100 0.070 0.000 1.015 128 T CB 1.777 70.700 68.868 0.091 0.000 1.028 128 T HN 0.472 nan 8.240 nan 0.000 0.523 129 T N -0.213 114.390 114.554 0.082 0.000 2.807 129 T HA 0.616 4.966 4.350 0.000 0.000 0.277 129 T C -1.617 173.186 174.700 0.173 0.000 1.006 129 T CA -0.821 61.348 62.100 0.115 0.000 1.006 129 T CB 0.986 69.903 68.868 0.083 0.000 1.274 129 T HN 0.536 nan 8.240 nan 0.000 0.569 130 F N 2.013 121.978 119.950 0.025 0.000 2.432 130 F HA 0.701 5.228 4.527 0.000 0.000 0.329 130 F C -0.192 175.630 175.800 0.036 0.000 1.076 130 F CA -0.510 57.510 58.000 0.033 0.000 1.018 130 F CB 1.238 40.280 39.000 0.070 0.000 1.201 130 F HN 0.435 nan 8.300 nan 0.000 0.489 131 V N 0.284 119.759 119.914 -0.731 0.000 3.156 131 V HA 0.938 5.058 4.120 0.000 0.000 0.310 131 V C -0.753 175.012 176.094 -0.549 0.000 1.234 131 V CA -0.336 61.689 62.300 -0.459 0.000 1.065 131 V CB 1.412 33.069 31.823 -0.276 0.000 1.088 131 V HN 0.979 nan 8.190 nan 0.000 0.451 132 T N -2.958 111.462 114.554 -0.223 0.000 2.812 132 T HA 0.480 4.830 4.350 0.000 0.000 0.294 132 T C 0.530 175.156 174.700 -0.124 0.000 1.159 132 T CA -0.061 61.985 62.100 -0.090 0.000 1.008 132 T CB 2.114 71.002 68.868 0.034 0.000 1.289 132 T HN 0.970 nan 8.240 nan 0.000 0.514 133 K N 0.869 121.181 120.400 -0.146 0.000 1.977 133 K HA -0.051 4.269 4.320 0.000 0.000 0.218 133 K C -0.305 176.223 176.600 -0.120 0.000 1.051 133 K CA 2.026 58.213 56.287 -0.167 0.000 0.953 133 K CB -0.982 31.409 32.500 -0.182 0.000 0.727 133 K HN 0.954 nan 8.250 nan 0.000 0.445 134 T N -0.533 113.972 114.554 -0.083 0.000 0.543 134 T HA -0.103 4.247 4.350 0.000 0.000 0.774 134 T C 0.702 175.359 174.700 -0.073 0.000 0.992 134 T CA 0.227 62.289 62.100 -0.063 0.000 4.075 134 T CB -0.509 68.324 68.868 -0.059 0.000 2.302 134 T HN 0.100 nan 8.240 nan 0.000 0.398 135 V N 2.252 122.132 119.914 -0.056 0.000 2.490 135 V HA -0.075 4.045 4.120 0.000 0.000 0.250 135 V C 1.166 177.222 176.094 -0.063 0.000 1.061 135 V CA 2.063 64.328 62.300 -0.058 0.000 1.064 135 V CB -0.628 31.169 31.823 -0.043 0.000 0.670 135 V HN 0.802 nan 8.190 nan 0.000 0.461 136 M N 0.000 119.566 119.600 -0.057 0.000 2.572 136 M HA 0.000 4.480 4.480 0.000 0.000 0.227 136 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 136 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411