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 3og0_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 0.000 176.268 176.300 -0.053 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 L N 2.761 123.934 121.223 -0.083 0.000 4.289 2 L HA -0.224 4.116 4.340 -0.000 0.000 0.560 2 L C -0.560 176.064 176.870 -0.410 0.000 1.003 2 L CA 1.465 56.173 54.840 -0.219 0.000 0.793 2 L CB -1.054 40.781 42.059 -0.373 0.000 0.562 2 L HN 0.590 nan 8.230 nan 0.000 1.014 3 Q N 2.924 122.619 119.800 -0.175 0.000 2.852 3 Q HA 0.408 4.748 4.340 -0.000 0.000 0.250 3 Q C -2.936 173.096 176.000 0.052 0.000 0.988 3 Q CA -1.627 54.021 55.803 -0.258 0.000 0.905 3 Q CB 1.331 29.621 28.738 -0.747 0.000 1.896 3 Q HN 0.265 nan 8.270 nan 0.000 0.464 4 P HA -0.054 nan 4.420 nan 0.000 0.261 4 P C 0.108 177.292 177.300 -0.194 0.000 1.183 4 P CA 0.120 63.120 63.100 -0.167 0.000 0.761 4 P CB 0.982 32.550 31.700 -0.219 0.000 0.785 5 K N 4.270 124.601 120.400 -0.115 0.000 2.113 5 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 5 K C 1.117 177.673 176.600 -0.073 0.000 1.047 5 K CA 1.585 57.825 56.287 -0.079 0.000 0.928 5 K CB 0.058 32.525 32.500 -0.056 0.000 0.716 5 K HN 0.720 nan 8.250 nan 0.000 0.446 6 R N -3.643 116.809 120.500 -0.080 0.000 2.781 6 R HA 0.578 4.918 4.340 -0.000 0.000 0.268 6 R C -1.264 175.010 176.300 -0.043 0.000 1.047 6 R CA -0.962 55.111 56.100 -0.046 0.000 0.925 6 R CB 1.309 31.592 30.300 -0.028 0.000 1.246 6 R HN -0.157 nan 8.270 nan 0.000 0.456 7 T N 0.424 114.980 114.554 0.002 0.000 3.393 7 T HA 0.174 4.524 4.350 -0.000 0.000 0.359 7 T C -0.613 174.097 174.700 0.017 0.000 1.380 7 T CA -0.761 61.361 62.100 0.037 0.000 1.132 7 T CB 1.665 70.597 68.868 0.108 0.000 1.284 7 T HN 0.547 nan 8.240 nan 0.000 0.477 8 K N 1.203 121.588 120.400 -0.025 0.000 2.574 8 K HA 0.275 4.595 4.320 -0.000 0.000 0.193 8 K C -0.568 175.667 176.600 -0.608 0.000 1.035 8 K CA 0.515 56.644 56.287 -0.263 0.000 0.982 8 K CB -0.302 32.045 32.500 -0.256 0.000 0.795 8 K HN 0.444 nan 8.250 nan 0.000 0.491 9 F N -0.505 119.472 119.950 0.045 0.000 2.730 9 F HA 0.306 4.833 4.527 -0.000 0.000 0.335 9 F C 0.913 176.757 175.800 0.074 0.000 1.212 9 F CA -0.985 57.038 58.000 0.039 0.000 1.016 9 F CB 1.432 40.442 39.000 0.016 0.000 1.290 9 F HN -0.338 nan 8.300 nan 0.000 0.495 10 R N 1.664 122.279 120.500 0.191 0.000 2.097 10 R HA -0.056 4.284 4.340 -0.000 0.000 0.236 10 R C -0.122 176.237 176.300 0.099 0.000 1.135 10 R CA 1.282 57.468 56.100 0.143 0.000 0.934 10 R CB -0.042 30.303 30.300 0.075 0.000 0.846 10 R HN 0.510 nan 8.270 nan 0.000 0.431 11 K N 0.016 120.461 120.400 0.074 0.000 2.378 11 K HA 0.376 4.696 4.320 -0.000 0.000 0.252 11 K C -0.183 176.407 176.600 -0.017 0.000 0.931 11 K CA -0.389 55.894 56.287 -0.008 0.000 0.794 11 K CB 2.751 35.229 32.500 -0.037 0.000 1.181 11 K HN -0.104 nan 8.250 nan 0.000 0.425 12 M N 1.005 120.581 119.600 -0.039 0.000 2.336 12 M HA 0.223 4.703 4.480 -0.000 0.000 0.256 12 M C 1.156 177.412 176.300 -0.072 0.000 1.176 12 M CA -0.131 55.127 55.300 -0.070 0.000 0.948 12 M CB 0.526 33.115 32.600 -0.018 0.000 1.393 12 M HN 0.714 nan 8.290 nan 0.000 0.528 13 H N -0.313 118.730 119.070 -0.044 0.000 2.281 13 H HA 0.008 4.564 4.556 -0.000 0.000 0.310 13 H C 1.413 176.720 175.328 -0.035 0.000 1.052 13 H CA 1.785 57.810 56.048 -0.039 0.000 1.331 13 H CB 0.497 30.233 29.762 -0.042 0.000 1.419 13 H HN 0.514 nan 8.280 nan 0.000 0.518 14 K N -2.418 118.056 120.400 0.124 0.000 1.730 14 K HA 0.039 4.359 4.320 -0.000 0.000 0.106 14 K C 0.816 177.433 176.600 0.028 0.000 2.380 14 K CA 0.713 57.027 56.287 0.045 0.000 1.129 14 K CB -0.173 32.343 32.500 0.027 0.000 2.650 14 K HN 0.542 nan 8.250 nan 0.000 0.393 15 G N 2.163 110.981 108.800 0.029 0.000 2.582 15 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.300 15 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.300 15 G C -0.847 174.056 174.900 0.005 0.000 1.300 15 G CA 1.032 46.139 45.100 0.013 0.000 0.959 15 G HN 0.754 nan 8.290 nan 0.000 0.548 16 R N -1.881 118.623 120.500 0.006 0.000 4.106 16 R HA 0.180 4.520 4.340 -0.000 0.000 0.252 16 R C -1.015 175.289 176.300 0.007 0.000 0.977 16 R CA -0.788 55.315 56.100 0.006 0.000 1.118 16 R CB -0.291 30.010 30.300 0.001 0.000 1.237 16 R HN 0.578 nan 8.270 nan 0.000 0.587 17 N N 1.602 120.308 118.700 0.010 0.000 2.381 17 N HA 0.168 4.908 4.740 -0.000 0.000 0.241 17 N C -0.326 175.189 175.510 0.009 0.000 1.279 17 N CA -0.049 53.008 53.050 0.012 0.000 0.896 17 N CB 0.362 38.858 38.487 0.015 0.000 1.118 17 N HN 0.462 nan 8.380 nan 0.000 0.438 18 R N 0.441 120.947 120.500 0.010 0.000 2.570 18 R HA 0.285 4.625 4.340 -0.000 0.000 0.246 18 R C 0.003 176.309 176.300 0.010 0.000 1.417 18 R CA -0.444 55.661 56.100 0.008 0.000 1.525 18 R CB -0.047 30.256 30.300 0.005 0.000 1.403 18 R HN 0.902 nan 8.270 nan 0.000 0.754 19 G N 1.374 110.181 108.800 0.012 0.000 2.870 19 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.685 19 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.685 19 G C -0.269 174.638 174.900 0.013 0.000 1.556 19 G CA -0.513 44.595 45.100 0.013 0.000 1.042 19 G HN 0.374 nan 8.290 nan 0.000 0.592 20 L N -1.483 119.749 121.223 0.015 0.000 2.262 20 L HA 0.033 4.373 4.340 -0.000 0.000 0.667 20 L C 1.209 178.088 176.870 0.015 0.000 1.023 20 L CA 0.912 55.760 54.840 0.014 0.000 1.375 20 L CB -2.041 40.025 42.059 0.011 0.000 2.104 20 L HN 2.475 nan 8.230 nan 0.000 0.981 21 A N 3.709 126.540 122.820 0.018 0.000 2.346 21 A HA 0.518 4.838 4.320 -0.000 0.000 0.255 21 A C 1.092 178.686 177.584 0.018 0.000 1.113 21 A CA 0.329 52.378 52.037 0.020 0.000 0.798 21 A CB 0.346 19.361 19.000 0.025 0.000 1.073 21 A HN 0.707 nan 8.150 nan 0.000 0.502 22 Q N -0.592 119.219 119.800 0.019 0.000 2.288 22 Q HA 0.141 4.481 4.340 -0.000 0.000 0.256 22 Q C 0.810 176.822 176.000 0.019 0.000 0.835 22 Q CA 0.888 56.701 55.803 0.016 0.000 0.958 22 Q CB 0.351 29.097 28.738 0.014 0.000 1.125 22 Q HN 0.816 nan 8.270 nan 0.000 0.513 23 G N 1.153 109.970 108.800 0.027 0.000 3.727 23 G HA2 0.348 4.308 3.960 -0.000 0.000 0.301 23 G HA3 0.348 4.308 3.960 -0.000 0.000 0.301 23 G C 0.355 175.279 174.900 0.039 0.000 1.128 23 G CA -0.065 45.057 45.100 0.037 0.000 1.545 23 G HN -0.032 nan 8.290 nan 0.000 0.555 24 T N 0.932 115.503 114.554 0.028 0.000 2.673 24 T HA -0.014 4.336 4.350 -0.000 0.000 0.248 24 T C 1.079 175.795 174.700 0.028 0.000 1.080 24 T CA 0.456 62.572 62.100 0.027 0.000 1.203 24 T CB -0.112 68.765 68.868 0.015 0.000 0.893 24 T HN 0.369 nan 8.240 nan 0.000 0.404 25 D N 1.437 121.845 120.400 0.012 0.000 2.335 25 D HA 0.119 4.759 4.640 -0.000 0.000 0.236 25 D C -0.136 176.177 176.300 0.023 0.000 1.297 25 D CA -0.011 53.990 54.000 0.002 0.000 0.906 25 D CB 0.357 41.144 40.800 -0.021 0.000 1.164 25 D HN 0.035 nan 8.370 nan 0.000 0.469 26 V N 1.150 121.070 119.914 0.010 0.000 2.284 26 V HA 0.061 4.181 4.120 -0.000 0.000 0.260 26 V C 1.046 177.157 176.094 0.029 0.000 1.084 26 V CA -0.164 62.168 62.300 0.053 0.000 0.894 26 V CB 0.389 32.226 31.823 0.023 0.000 1.119 26 V HN 0.379 nan 8.190 nan 0.000 0.484 27 S N 2.432 118.159 115.700 0.046 0.000 2.631 27 S HA 0.300 4.770 4.470 -0.000 0.000 0.217 27 S C 0.762 175.040 174.600 -0.537 0.000 0.958 27 S CA 0.569 58.651 58.200 -0.197 0.000 0.920 27 S CB -0.133 62.922 63.200 -0.242 0.000 0.776 27 S HN 0.736 nan 8.310 nan 0.000 0.517 28 F N -0.080 119.755 119.950 -0.191 0.000 1.881 28 F HA 0.381 4.908 4.527 -0.000 0.000 0.233 28 F C 1.581 177.333 175.800 -0.081 0.000 1.186 28 F CA -0.348 57.413 58.000 -0.399 0.000 1.298 28 F CB -0.560 37.802 39.000 -1.063 0.000 1.756 28 F HN 0.122 nan 8.300 nan 0.000 0.431 29 G N -0.017 109.104 108.800 0.535 0.000 2.547 29 G HA2 0.372 4.332 3.960 -0.000 0.000 0.291 29 G HA3 0.372 4.332 3.960 -0.000 0.000 0.291 29 G C 0.512 175.557 174.900 0.242 0.000 1.211 29 G CA 0.161 45.650 45.100 0.650 0.000 0.950 29 G HN 0.256 nan 8.290 nan 0.000 0.504 30 S N -1.495 114.280 115.700 0.124 0.000 2.575 30 S HA 0.363 4.833 4.470 -0.000 0.000 0.215 30 S C -0.080 174.155 174.600 -0.608 0.000 0.966 30 S CA -0.187 57.883 58.200 -0.216 0.000 0.911 30 S CB -0.228 62.821 63.200 -0.252 0.000 0.780 30 S HN 0.298 nan 8.310 nan 0.000 0.514 31 F N 0.060 120.041 119.950 0.052 0.000 2.596 31 F HA 0.701 5.228 4.527 -0.000 0.000 0.311 31 F C 0.459 176.281 175.800 0.036 0.000 1.116 31 F CA -0.677 57.282 58.000 -0.069 0.000 0.957 31 F CB 2.002 40.929 39.000 -0.121 0.000 1.250 31 F HN 0.168 nan 8.300 nan 0.000 0.444 32 G N 1.568 110.476 108.800 0.179 0.000 2.727 32 G HA2 0.675 4.635 3.960 -0.000 0.000 0.289 32 G HA3 0.675 4.635 3.960 -0.000 0.000 0.289 32 G C -2.454 172.806 174.900 0.600 0.000 1.418 32 G CA -0.843 44.522 45.100 0.442 0.000 0.818 32 G HN 0.643 nan 8.290 nan 0.000 0.486 33 L N 0.592 122.188 121.223 0.621 0.000 2.343 33 L HA 0.574 4.914 4.340 -0.000 0.000 0.278 33 L C -0.197 176.819 176.870 0.243 0.000 0.996 33 L CA -0.915 54.196 54.840 0.453 0.000 0.831 33 L CB 1.674 43.780 42.059 0.078 0.000 1.232 33 L HN 0.442 nan 8.230 nan 0.000 0.413 34 K N 2.700 123.224 120.400 0.207 0.000 2.202 34 K HA 0.478 4.798 4.320 -0.000 0.000 0.264 34 K C 0.569 177.239 176.600 0.116 0.000 1.010 34 K CA 0.705 57.073 56.287 0.136 0.000 0.940 34 K CB 1.664 34.233 32.500 0.116 0.000 0.983 34 K HN 0.630 nan 8.250 nan 0.000 0.475 35 A N 2.171 125.042 122.820 0.085 0.000 1.836 35 A HA 0.038 4.358 4.320 -0.000 0.000 0.212 35 A C -0.104 177.521 177.584 0.069 0.000 1.243 35 A CA 1.349 53.428 52.037 0.070 0.000 0.620 35 A CB -0.653 18.378 19.000 0.052 0.000 0.889 35 A HN 0.888 nan 8.150 nan 0.000 0.463 36 V N -1.092 118.857 119.914 0.059 0.000 6.244 36 V HA 0.204 4.324 4.120 -0.000 0.000 0.295 36 V C 0.299 176.421 176.094 0.048 0.000 0.550 36 V CA 0.866 63.198 62.300 0.055 0.000 0.756 36 V CB -2.464 29.399 31.823 0.067 0.000 0.665 36 V HN 2.417 nan 8.190 nan 0.000 0.592 37 G N 2.044 110.869 108.800 0.040 0.000 2.326 37 G HA2 0.382 4.342 3.960 -0.000 0.000 0.413 37 G HA3 0.382 4.342 3.960 -0.000 0.000 0.413 37 G C -1.046 173.874 174.900 0.033 0.000 1.444 37 G CA -0.492 44.629 45.100 0.035 0.000 1.002 37 G HN 0.745 nan 8.290 nan 0.000 0.649 38 R N -0.312 120.206 120.500 0.029 0.000 2.923 38 R HA 0.921 5.261 4.340 -0.000 0.000 0.252 38 R C 0.435 176.751 176.300 0.027 0.000 1.130 38 R CA -0.345 55.771 56.100 0.027 0.000 1.043 38 R CB 1.802 32.116 30.300 0.022 0.000 1.205 38 R HN 2.329 nan 8.270 nan 0.000 0.495 39 G N 0.407 109.223 108.800 0.027 0.000 2.334 39 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.315 39 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.315 39 G C -1.675 173.243 174.900 0.031 0.000 1.284 39 G CA -1.094 44.023 45.100 0.029 0.000 0.985 39 G HN 0.716 nan 8.290 nan 0.000 0.504 40 R N -0.962 119.560 120.500 0.037 0.000 2.637 40 R HA 0.800 5.140 4.340 -0.000 0.000 0.291 40 R C -1.304 175.026 176.300 0.050 0.000 0.963 40 R CA -0.950 55.173 56.100 0.039 0.000 0.901 40 R CB 1.953 32.275 30.300 0.037 0.000 1.160 40 R HN 0.350 nan 8.270 nan 0.000 0.457 41 L N 2.260 123.508 121.223 0.041 0.000 2.265 41 L HA 0.296 4.636 4.340 -0.000 0.000 0.289 41 L C -0.015 176.891 176.870 0.060 0.000 1.033 41 L CA 0.086 54.953 54.840 0.046 0.000 0.814 41 L CB 1.945 44.018 42.059 0.023 0.000 1.203 41 L HN 0.744 nan 8.230 nan 0.000 0.423 42 T N 2.335 116.949 114.554 0.099 0.000 2.918 42 T HA 0.167 4.517 4.350 -0.000 0.000 0.302 42 T C 1.429 176.187 174.700 0.097 0.000 1.045 42 T CA 0.256 62.452 62.100 0.159 0.000 1.114 42 T CB 1.330 70.308 68.868 0.182 0.000 0.965 42 T HN 0.734 nan 8.240 nan 0.000 0.540 43 A N 2.986 125.876 122.820 0.117 0.000 2.076 43 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 43 A C 2.307 179.917 177.584 0.043 0.000 1.160 43 A CA 1.318 53.380 52.037 0.042 0.000 0.653 43 A CB -0.310 18.739 19.000 0.082 0.000 0.801 43 A HN 0.802 nan 8.150 nan 0.000 0.455 44 R N -1.045 119.497 120.500 0.071 0.000 2.075 44 R HA -0.030 4.310 4.340 -0.000 0.000 0.220 44 R C 2.397 178.720 176.300 0.039 0.000 1.118 44 R CA 1.122 57.250 56.100 0.045 0.000 0.986 44 R CB -0.377 29.942 30.300 0.032 0.000 0.884 44 R HN 0.680 nan 8.270 nan 0.000 0.439 45 Q N 1.076 120.904 119.800 0.047 0.000 2.077 45 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 45 Q C 2.307 178.348 176.000 0.069 0.000 0.989 45 Q CA 1.983 57.814 55.803 0.046 0.000 0.853 45 Q CB -0.400 28.369 28.738 0.052 0.000 0.907 45 Q HN 0.497 nan 8.270 nan 0.000 0.418 46 I N -1.835 118.784 120.570 0.081 0.000 2.439 46 I HA -0.105 4.065 4.170 -0.000 0.000 0.251 46 I C 2.189 178.400 176.117 0.158 0.000 1.139 46 I CA 1.177 62.562 61.300 0.143 0.000 1.438 46 I CB -0.342 37.676 38.000 0.030 0.000 1.085 46 I HN 0.051 nan 8.210 nan 0.000 0.427 47 E N 1.893 122.138 120.200 0.075 0.000 2.112 47 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 47 E C 2.330 178.959 176.600 0.048 0.000 0.979 47 E CA 1.433 57.870 56.400 0.061 0.000 0.814 47 E CB 0.067 29.786 29.700 0.031 0.000 0.762 47 E HN 0.586 nan 8.360 nan 0.000 0.460 48 A N 1.014 123.854 122.820 0.032 0.000 1.930 48 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 48 A C 2.336 179.909 177.584 -0.018 0.000 1.175 48 A CA 1.731 53.772 52.037 0.007 0.000 0.627 48 A CB -0.466 18.536 19.000 0.004 0.000 0.815 48 A HN 0.267 nan 8.150 nan 0.000 0.443 49 A N -0.679 122.133 122.820 -0.014 0.000 2.067 49 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 49 A C 2.197 179.626 177.584 -0.258 0.000 1.158 49 A CA 1.402 53.368 52.037 -0.118 0.000 0.661 49 A CB -0.406 18.548 19.000 -0.075 0.000 0.801 49 A HN 0.529 nan 8.150 nan 0.000 0.452 50 R N -0.520 119.939 120.500 -0.068 0.000 2.080 50 R HA -0.011 4.329 4.340 -0.000 0.000 0.222 50 R C 2.353 178.629 176.300 -0.040 0.000 1.107 50 R CA 1.006 57.087 56.100 -0.031 0.000 0.980 50 R CB -0.265 30.146 30.300 0.185 0.000 0.879 50 R HN 0.528 nan 8.270 nan 0.000 0.439 51 R N 0.283 120.772 120.500 -0.018 0.000 2.082 51 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 51 R C 1.974 178.255 176.300 -0.032 0.000 1.136 51 R CA 2.033 58.124 56.100 -0.015 0.000 0.935 51 R CB -0.404 29.891 30.300 -0.008 0.000 0.842 51 R HN 0.270 nan 8.270 nan 0.000 0.430 52 A N 0.647 123.437 122.820 -0.049 0.000 2.168 52 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 52 A C 2.067 179.618 177.584 -0.055 0.000 1.152 52 A CA 1.214 53.222 52.037 -0.048 0.000 0.716 52 A CB -0.496 18.474 19.000 -0.051 0.000 0.794 52 A HN 0.605 nan 8.150 nan 0.000 0.465 53 M N -0.809 118.741 119.600 -0.084 0.000 2.134 53 M HA -0.088 4.392 4.480 -0.000 0.000 0.262 53 M C 1.836 178.132 176.300 -0.007 0.000 1.076 53 M CA 2.244 57.506 55.300 -0.064 0.000 1.143 53 M CB -0.375 32.120 32.600 -0.175 0.000 1.346 53 M HN 0.274 nan 8.290 nan 0.000 0.421 54 T N 0.424 114.971 114.554 -0.012 0.000 2.915 54 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 54 T C 1.734 176.429 174.700 -0.009 0.000 1.071 54 T CA 1.300 63.399 62.100 -0.002 0.000 1.132 54 T CB -0.355 68.512 68.868 -0.002 0.000 0.878 54 T HN 0.333 nan 8.240 nan 0.000 0.479 55 R N 1.625 122.117 120.500 -0.014 0.000 2.091 55 R HA -0.002 4.338 4.340 -0.000 0.000 0.238 55 R C 2.387 178.677 176.300 -0.016 0.000 1.136 55 R CA 1.644 57.735 56.100 -0.015 0.000 0.959 55 R CB -0.912 29.378 30.300 -0.017 0.000 0.856 55 R HN 0.408 nan 8.270 nan 0.000 0.437 56 A N -0.241 122.569 122.820 -0.016 0.000 1.841 56 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 56 A C 2.256 179.825 177.584 -0.024 0.000 1.195 56 A CA 1.939 53.964 52.037 -0.020 0.000 0.611 56 A CB -1.172 17.816 19.000 -0.019 0.000 0.835 56 A HN 0.275 nan 8.150 nan 0.000 0.443 57 V N -2.879 117.022 119.914 -0.021 0.000 2.490 57 V HA -0.067 4.053 4.120 -0.000 0.000 0.250 57 V C 0.931 177.010 176.094 -0.024 0.000 1.061 57 V CA 1.686 63.970 62.300 -0.027 0.000 1.064 57 V CB -1.326 30.482 31.823 -0.025 0.000 0.670 57 V HN 0.684 nan 8.190 nan 0.000 0.461 58 K N -1.030 119.358 120.400 -0.019 0.000 1.614 58 K HA -0.251 4.069 4.320 -0.000 0.000 0.598 58 K C 0.474 177.063 176.600 -0.018 0.000 1.905 58 K CA 1.061 57.337 56.287 -0.017 0.000 0.893 58 K CB -0.988 31.502 32.500 -0.017 0.000 1.564 58 K HN 0.405 nan 8.250 nan 0.000 0.601 59 R N 2.486 122.976 120.500 -0.016 0.000 3.572 59 R HA -0.017 4.323 4.340 -0.000 0.000 0.186 59 R C -0.670 175.619 176.300 -0.019 0.000 1.727 59 R CA 0.767 56.857 56.100 -0.016 0.000 1.267 59 R CB -0.398 29.895 30.300 -0.012 0.000 1.318 59 R HN 0.214 nan 8.270 nan 0.000 0.718 60 Q N 0.170 119.955 119.800 -0.025 0.000 2.320 60 Q HA 0.379 4.719 4.340 -0.000 0.000 0.272 60 Q C -0.316 175.660 176.000 -0.040 0.000 1.023 60 Q CA -0.307 55.479 55.803 -0.029 0.000 0.855 60 Q CB 2.434 31.155 28.738 -0.029 0.000 1.367 60 Q HN 0.643 nan 8.270 nan 0.000 0.406 61 G N 1.978 110.753 108.800 -0.042 0.000 2.693 61 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.226 61 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.226 61 G C -1.010 173.820 174.900 -0.118 0.000 1.354 61 G CA -0.109 44.953 45.100 -0.062 0.000 0.873 61 G HN 0.529 nan 8.290 nan 0.000 0.562 62 K N -1.071 119.207 120.400 -0.204 0.000 2.318 62 K HA 0.811 5.131 4.320 -0.000 0.000 0.249 62 K C -1.087 175.210 176.600 -0.505 0.000 0.942 62 K CA -0.794 55.241 56.287 -0.420 0.000 0.808 62 K CB 1.437 33.552 32.500 -0.642 0.000 1.189 62 K HN 0.619 nan 8.250 nan 0.000 0.428 63 I N 3.252 123.488 120.570 -0.557 0.000 2.499 63 I HA 0.482 4.652 4.170 -0.000 0.000 0.288 63 I C -1.143 174.739 176.117 -0.392 0.000 1.048 63 I CA -0.298 60.807 61.300 -0.325 0.000 1.062 63 I CB 1.266 39.230 38.000 -0.059 0.000 1.238 63 I HN 0.499 nan 8.210 nan 0.000 0.426 64 W N 6.280 127.628 121.300 0.081 0.000 2.850 64 W HA 0.704 5.364 4.660 0.000 0.000 0.349 64 W C -0.778 175.705 176.519 -0.060 0.000 1.133 64 W CA -0.792 56.527 57.345 -0.043 0.000 1.117 64 W CB 1.578 30.930 29.460 -0.179 0.000 1.442 64 W HN 0.119 nan 8.180 nan 0.000 0.575 65 I N 1.904 122.539 120.570 0.108 0.000 2.531 65 I HA 0.260 4.430 4.170 -0.000 0.000 0.283 65 I C 0.970 177.033 176.117 -0.088 0.000 1.083 65 I CA -0.588 60.663 61.300 -0.082 0.000 1.071 65 I CB 2.176 40.125 38.000 -0.085 0.000 1.210 65 I HN 0.349 nan 8.210 nan 0.000 0.450 66 R N 2.838 123.270 120.500 -0.113 0.000 2.080 66 R HA 0.081 4.421 4.340 -0.000 0.000 0.222 66 R C 0.602 176.885 176.300 -0.028 0.000 1.107 66 R CA 0.809 56.867 56.100 -0.070 0.000 0.980 66 R CB 0.241 30.522 30.300 -0.031 0.000 0.879 66 R HN 0.548 nan 8.270 nan 0.000 0.439 67 V N 0.034 119.909 119.914 -0.065 0.000 2.470 67 V HA 0.247 4.367 4.120 -0.000 0.000 0.276 67 V C -0.411 175.694 176.094 0.019 0.000 1.040 67 V CA -0.402 61.883 62.300 -0.026 0.000 1.008 67 V CB 0.168 31.947 31.823 -0.073 0.000 0.990 67 V HN -0.036 nan 8.190 nan 0.000 0.477 68 F N 7.373 127.284 119.950 -0.066 0.000 2.458 68 F HA 0.636 5.163 4.527 -0.000 0.000 0.336 68 F C -1.422 174.359 175.800 -0.032 0.000 1.114 68 F CA -2.179 55.786 58.000 -0.059 0.000 0.987 68 F CB 2.278 41.240 39.000 -0.064 0.000 1.130 68 F HN 0.415 nan 8.300 nan 0.000 0.458 69 P HA -0.289 nan 4.420 nan 0.000 0.211 69 P C 0.481 177.788 177.300 0.011 0.000 1.038 69 P CA 2.708 65.618 63.100 -0.317 0.000 0.988 69 P CB 0.076 31.431 31.700 -0.575 0.000 0.758 70 D N -3.353 117.139 120.400 0.154 0.000 4.317 70 D HA -0.201 4.439 4.640 -0.000 0.000 0.179 70 D C 0.224 176.703 176.300 0.298 0.000 0.943 70 D CA 1.913 56.087 54.000 0.290 0.000 2.144 70 D CB -1.632 39.321 40.800 0.255 0.000 1.133 70 D HN 0.265 nan 8.370 nan 0.000 0.427 71 K N 1.369 121.915 120.400 0.244 0.000 2.382 71 K HA 0.258 4.578 4.320 -0.000 0.000 0.275 71 K C -2.096 174.670 176.600 0.275 0.000 1.009 71 K CA -0.760 55.663 56.287 0.227 0.000 0.970 71 K CB 1.285 33.842 32.500 0.095 0.000 0.934 71 K HN -0.012 nan 8.250 nan 0.000 0.479 72 P HA -0.045 nan 4.420 nan 0.000 0.207 72 P C -0.580 176.434 177.300 -0.477 0.000 1.072 72 P CA 0.051 62.934 63.100 -0.363 0.000 0.798 72 P CB 0.143 31.664 31.700 -0.298 0.000 0.570 73 I N -2.781 117.553 120.570 -0.394 0.000 6.396 73 I HA -0.083 4.087 4.170 -0.000 0.000 0.311 73 I C -0.712 175.216 176.117 -0.314 0.000 1.825 73 I CA 0.051 61.122 61.300 -0.383 0.000 2.037 73 I CB -1.783 35.814 38.000 -0.672 0.000 3.482 73 I HN 0.311 nan 8.210 nan 0.000 0.170 74 T N 3.479 117.938 114.554 -0.158 0.000 2.887 74 T HA 0.896 5.246 4.350 -0.000 0.000 0.288 74 T C -0.521 174.167 174.700 -0.020 0.000 1.021 74 T CA -0.841 61.203 62.100 -0.093 0.000 1.000 74 T CB 3.112 71.930 68.868 -0.083 0.000 1.034 74 T HN 0.470 nan 8.240 nan 0.000 0.467 75 E N 0.999 121.201 120.200 0.003 0.000 2.263 75 E HA 0.309 4.659 4.350 -0.000 0.000 0.268 75 E C -1.052 175.551 176.600 0.005 0.000 0.884 75 E CA -0.858 55.554 56.400 0.020 0.000 0.766 75 E CB 2.590 32.319 29.700 0.047 0.000 1.196 75 E HN 0.551 nan 8.360 nan 0.000 0.416 76 K N 3.737 124.139 120.400 0.003 0.000 2.349 76 K HA 0.157 4.477 4.320 -0.000 0.000 0.288 76 K C -1.844 174.756 176.600 0.000 0.000 1.058 76 K CA -1.456 54.831 56.287 0.000 0.000 0.953 76 K CB 0.469 32.969 32.500 0.001 0.000 0.997 76 K HN 0.233 nan 8.250 nan 0.000 0.477 77 P HA -0.245 nan 4.420 nan 0.000 0.215 77 P C 0.525 177.823 177.300 -0.003 0.000 1.165 77 P CA 0.154 63.252 63.100 -0.003 0.000 0.840 77 P CB 0.274 31.973 31.700 -0.003 0.000 0.556 78 L N -1.974 119.247 121.223 -0.004 0.000 3.194 78 L HA 0.337 4.677 4.340 -0.000 0.000 0.183 78 L C 1.364 178.232 176.870 -0.003 0.000 1.359 78 L CA 0.716 55.553 54.840 -0.004 0.000 1.759 78 L CB -1.061 40.995 42.059 -0.005 0.000 1.854 78 L HN 0.083 nan 8.230 nan 0.000 0.906 79 A N 0.769 123.587 122.820 -0.003 0.000 2.233 79 A HA 0.192 4.512 4.320 -0.000 0.000 0.230 79 A C 0.154 177.737 177.584 -0.001 0.000 1.347 79 A CA 0.131 52.167 52.037 -0.002 0.000 1.087 79 A CB -1.171 17.828 19.000 -0.002 0.000 0.871 79 A HN 0.183 nan 8.150 nan 0.000 0.519 80 V N -0.004 119.909 119.914 -0.001 0.000 2.472 80 V HA 0.415 4.535 4.120 -0.000 0.000 0.290 80 V C 0.537 176.631 176.094 0.000 0.000 1.037 80 V CA -0.959 61.341 62.300 -0.000 0.000 0.908 80 V CB 1.051 32.873 31.823 -0.000 0.000 0.985 80 V HN 0.744 nan 8.190 nan 0.000 0.454 81 R N 5.127 125.628 120.500 0.001 0.000 2.863 81 R HA 0.344 4.684 4.340 -0.000 0.000 0.273 81 R C 0.164 176.465 176.300 0.001 0.000 1.057 81 R CA -0.183 55.918 56.100 0.001 0.000 1.191 81 R CB 0.257 30.558 30.300 0.001 0.000 1.104 81 R HN 0.637 nan 8.270 nan 0.000 0.519 82 M N 0.177 119.778 119.600 0.002 0.000 2.368 82 M HA 0.215 4.695 4.480 -0.000 0.000 0.311 82 M C 0.691 176.993 176.300 0.003 0.000 1.168 82 M CA -0.205 55.096 55.300 0.002 0.000 1.044 82 M CB 1.082 33.683 32.600 0.002 0.000 1.506 82 M HN 0.854 nan 8.290 nan 0.000 0.475 83 G N 2.286 111.089 108.800 0.004 0.000 2.370 83 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.293 83 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.293 83 G C 0.362 175.265 174.900 0.005 0.000 0.992 83 G CA 0.156 45.260 45.100 0.005 0.000 1.247 83 G HN 0.640 nan 8.290 nan 0.000 0.505 84 K N -0.185 120.219 120.400 0.005 0.000 2.533 84 K HA 0.449 4.769 4.320 -0.000 0.000 0.202 84 K C 0.858 177.462 176.600 0.006 0.000 1.096 84 K CA 0.520 56.810 56.287 0.005 0.000 1.056 84 K CB 0.965 33.467 32.500 0.004 0.000 0.890 84 K HN 1.826 nan 8.250 nan 0.000 0.552 85 G N 1.362 110.166 108.800 0.007 0.000 2.348 85 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.606 85 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.606 85 G C -1.499 173.405 174.900 0.006 0.000 1.466 85 G CA -1.050 44.055 45.100 0.008 0.000 0.950 85 G HN 0.016 nan 8.290 nan 0.000 0.657 86 K N 1.072 121.476 120.400 0.006 0.000 2.228 86 K HA 0.476 4.796 4.320 -0.000 0.000 0.284 86 K C 1.220 177.816 176.600 -0.007 0.000 1.088 86 K CA 0.302 56.591 56.287 0.002 0.000 0.941 86 K CB -0.232 32.270 32.500 0.004 0.000 1.158 86 K HN 1.160 nan 8.250 nan 0.000 0.438 87 G N 3.868 112.664 108.800 -0.008 0.000 2.349 87 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.232 87 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.232 87 G C -0.070 174.815 174.900 -0.025 0.000 1.240 87 G CA -0.454 44.639 45.100 -0.012 0.000 0.870 87 G HN 0.905 nan 8.290 nan 0.000 0.528 88 N N -0.235 118.449 118.700 -0.027 0.000 2.326 88 N HA 0.247 4.987 4.740 -0.000 0.000 0.239 88 N C 0.409 175.874 175.510 -0.074 0.000 1.301 88 N CA -0.124 52.899 53.050 -0.044 0.000 0.909 88 N CB 0.471 38.940 38.487 -0.029 0.000 1.156 88 N HN 0.666 nan 8.380 nan 0.000 0.462 89 V N -3.273 116.563 119.914 -0.130 0.000 2.811 89 V HA 0.249 4.369 4.120 -0.000 0.000 0.302 89 V C 0.531 176.527 176.094 -0.162 0.000 1.063 89 V CA -0.098 62.063 62.300 -0.232 0.000 1.088 89 V CB 0.532 32.086 31.823 -0.449 0.000 0.982 89 V HN 0.853 nan 8.190 nan 0.000 0.485 90 E N 1.797 121.925 120.200 -0.120 0.000 2.536 90 E HA 0.244 4.594 4.350 -0.000 0.000 0.220 90 E C -0.884 175.809 176.600 0.154 0.000 0.876 90 E CA 0.204 56.625 56.400 0.035 0.000 1.190 90 E CB 1.387 31.146 29.700 0.099 0.000 1.191 90 E HN 0.935 nan 8.360 nan 0.000 0.557 91 Y N -2.521 117.623 120.300 -0.260 0.000 2.687 91 Y HA 0.450 5.000 4.550 -0.000 0.000 0.338 91 Y C -2.025 173.696 175.900 -0.298 0.000 1.189 91 Y CA -2.208 55.784 58.100 -0.179 0.000 1.097 91 Y CB -0.184 38.250 38.460 -0.043 0.000 1.342 91 Y HN -0.198 nan 8.280 nan 0.000 0.461 92 W N 1.626 122.844 121.300 -0.135 0.000 2.497 92 W HA 0.795 5.455 4.660 -0.000 0.000 0.359 92 W C -0.714 175.662 176.519 -0.239 0.000 1.131 92 W CA -0.982 56.232 57.345 -0.219 0.000 1.280 92 W CB 1.763 31.159 29.460 -0.108 0.000 1.319 92 W HN 0.566 nan 8.180 nan 0.000 0.626 93 V N 1.059 120.987 119.914 0.023 0.000 3.000 93 V HA 0.779 4.899 4.120 -0.000 0.000 0.300 93 V C -1.551 174.554 176.094 0.018 0.000 1.251 93 V CA -1.070 61.225 62.300 -0.010 0.000 0.972 93 V CB 1.853 33.627 31.823 -0.081 0.000 1.065 93 V HN 0.753 nan 8.190 nan 0.000 0.431 94 A N 6.242 129.068 122.820 0.010 0.000 2.394 94 A HA 0.693 5.013 4.320 -0.000 0.000 0.333 94 A C -0.617 176.980 177.584 0.022 0.000 1.397 94 A CA -0.557 51.493 52.037 0.021 0.000 0.884 94 A CB 0.269 19.268 19.000 -0.001 0.000 1.147 94 A HN 1.005 nan 8.150 nan 0.000 0.505 95 L N 3.503 124.742 121.223 0.027 0.000 2.891 95 L HA -0.049 4.291 4.340 -0.000 0.000 0.290 95 L C 0.528 177.412 176.870 0.024 0.000 1.093 95 L CA 0.989 55.843 54.840 0.024 0.000 1.108 95 L CB -1.460 40.614 42.059 0.024 0.000 1.488 95 L HN 0.646 nan 8.230 nan 0.000 0.447 96 I N 1.696 122.279 120.570 0.022 0.000 2.498 96 I HA 0.619 4.789 4.170 -0.000 0.000 0.301 96 I C -0.090 176.042 176.117 0.024 0.000 0.984 96 I CA -0.618 60.694 61.300 0.021 0.000 1.204 96 I CB 1.445 39.455 38.000 0.017 0.000 1.362 96 I HN 0.576 nan 8.210 nan 0.000 0.471 97 Q N 4.006 123.821 119.800 0.024 0.000 2.496 97 Q HA 0.639 4.979 4.340 -0.000 0.000 0.286 97 Q C -2.960 173.058 176.000 0.029 0.000 1.103 97 Q CA -2.472 53.346 55.803 0.025 0.000 0.813 97 Q CB 0.631 29.382 28.738 0.022 0.000 1.444 97 Q HN 0.397 nan 8.270 nan 0.000 0.443 98 P HA 0.038 nan 4.420 nan 0.000 0.260 98 P C 0.617 177.937 177.300 0.033 0.000 1.172 98 P CA 2.264 65.384 63.100 0.033 0.000 0.760 98 P CB 0.017 31.735 31.700 0.029 0.000 0.773 99 G N 2.852 111.676 108.800 0.040 0.000 2.397 99 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.211 99 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.211 99 G C 0.049 174.975 174.900 0.043 0.000 1.077 99 G CA -0.509 44.615 45.100 0.040 0.000 0.649 99 G HN 0.484 nan 8.290 nan 0.000 0.511 100 K N 1.800 122.223 120.400 0.038 0.000 2.404 100 K HA 0.184 4.504 4.320 -0.000 0.000 0.271 100 K C 0.689 177.316 176.600 0.045 0.000 1.130 100 K CA 0.425 56.733 56.287 0.035 0.000 1.181 100 K CB 0.459 32.974 32.500 0.025 0.000 0.840 100 K HN 0.748 nan 8.250 nan 0.000 0.483 101 V N 6.444 126.391 119.914 0.055 0.000 2.485 101 V HA -0.085 4.035 4.120 -0.000 0.000 0.287 101 V C 1.321 177.437 176.094 0.037 0.000 1.022 101 V CA -0.112 62.235 62.300 0.078 0.000 1.067 101 V CB 0.191 32.076 31.823 0.104 0.000 0.967 101 V HN 0.520 nan 8.190 nan 0.000 0.479 102 L N 6.877 128.122 121.223 0.036 0.000 2.062 102 L HA 0.221 4.561 4.340 -0.000 0.000 0.202 102 L C 0.606 177.291 176.870 -0.309 0.000 1.079 102 L CA 1.526 56.283 54.840 -0.139 0.000 0.755 102 L CB -1.302 40.743 42.059 -0.023 0.000 0.913 102 L HN 0.659 nan 8.230 nan 0.000 0.445 103 Y N -0.978 119.323 120.300 0.001 0.000 2.730 103 Y HA 0.607 5.157 4.550 -0.000 0.000 0.325 103 Y C 0.127 176.200 175.900 0.288 0.000 1.132 103 Y CA -1.111 57.020 58.100 0.052 0.000 1.206 103 Y CB 1.094 39.436 38.460 -0.197 0.000 1.390 103 Y HN -0.016 nan 8.280 nan 0.000 0.555 104 E N 0.312 120.870 120.200 0.596 0.000 2.390 104 E HA 0.433 4.783 4.350 -0.000 0.000 0.280 104 E C -1.585 175.293 176.600 0.464 0.000 0.992 104 E CA -0.900 55.858 56.400 0.597 0.000 0.790 104 E CB 3.102 33.162 29.700 0.600 0.000 1.248 104 E HN 0.487 nan 8.360 nan 0.000 0.447 105 M N 0.864 120.672 119.600 0.347 0.000 2.852 105 M HA 0.365 4.845 4.480 -0.000 0.000 0.301 105 M C -0.713 175.679 176.300 0.153 0.000 1.229 105 M CA 0.243 55.637 55.300 0.156 0.000 0.832 105 M CB 1.601 34.212 32.600 0.019 0.000 1.726 105 M HN 0.553 nan 8.290 nan 0.000 0.497 106 D N -1.128 119.320 120.400 0.078 0.000 1.948 106 D HA 0.167 4.807 4.640 -0.000 0.000 0.376 106 D C 0.892 177.246 176.300 0.090 0.000 1.209 106 D CA 0.742 54.815 54.000 0.122 0.000 1.207 106 D CB -0.124 40.699 40.800 0.039 0.000 1.980 106 D HN 0.718 nan 8.370 nan 0.000 0.471 107 G N 1.079 109.887 108.800 0.013 0.000 3.295 107 G HA2 0.397 4.357 3.960 -0.000 0.000 0.231 107 G HA3 0.397 4.357 3.960 -0.000 0.000 0.231 107 G C 0.001 174.903 174.900 0.003 0.000 1.277 107 G CA 0.747 45.852 45.100 0.009 0.000 1.013 107 G HN 0.308 nan 8.290 nan 0.000 0.509 108 V N -1.032 118.888 119.914 0.009 0.000 3.022 108 V HA 0.426 4.546 4.120 -0.000 0.000 0.272 108 V C -2.655 173.393 176.094 -0.077 0.000 1.584 108 V CA -1.570 60.711 62.300 -0.032 0.000 0.974 108 V CB 2.458 34.237 31.823 -0.072 0.000 1.219 108 V HN 0.087 nan 8.190 nan 0.000 0.450 109 P HA 0.268 nan 4.420 nan 0.000 0.272 109 P C -0.807 176.297 177.300 -0.326 0.000 1.240 109 P CA -0.211 62.842 63.100 -0.078 0.000 0.791 109 P CB 0.237 31.936 31.700 -0.001 0.000 0.978 110 E N 0.886 120.862 120.200 -0.374 0.000 2.037 110 E HA -0.027 4.323 4.350 -0.000 0.000 0.253 110 E C 0.160 176.630 176.600 -0.216 0.000 1.265 110 E CA 0.106 56.256 56.400 -0.416 0.000 0.972 110 E CB -0.059 29.622 29.700 -0.032 0.000 1.054 110 E HN 0.395 nan 8.360 nan 0.000 0.432 111 E N 2.849 122.888 120.200 -0.268 0.000 2.428 111 E HA -0.112 4.238 4.350 -0.000 0.000 0.285 111 E C 0.608 177.083 176.600 -0.208 0.000 1.083 111 E CA -0.278 56.003 56.400 -0.197 0.000 2.109 111 E CB -0.778 28.846 29.700 -0.126 0.000 2.554 111 E HN 0.340 nan 8.360 nan 0.000 1.108 112 L N 1.163 122.279 121.223 -0.179 0.000 2.622 112 L HA 0.344 4.684 4.340 -0.000 0.000 0.233 112 L C 1.436 178.184 176.870 -0.204 0.000 1.156 112 L CA 1.923 56.670 54.840 -0.155 0.000 0.866 112 L CB -0.997 40.994 42.059 -0.113 0.000 0.980 112 L HN 0.438 nan 8.230 nan 0.000 0.448 113 A N -0.015 122.622 122.820 -0.306 0.000 1.881 113 A HA -0.078 4.242 4.320 -0.000 0.000 0.210 113 A C 2.402 179.705 177.584 -0.468 0.000 1.239 113 A CA 0.568 52.360 52.037 -0.408 0.000 0.629 113 A CB -0.413 18.211 19.000 -0.627 0.000 0.906 113 A HN 0.356 nan 8.150 nan 0.000 0.460 114 R N -0.388 119.767 120.500 -0.575 0.000 2.115 114 R HA -0.090 4.250 4.340 -0.000 0.000 0.230 114 R C 1.857 177.839 176.300 -0.530 0.000 1.111 114 R CA 1.465 56.922 56.100 -1.070 0.000 0.976 114 R CB -0.101 29.398 30.300 -1.336 0.000 0.870 114 R HN 0.500 nan 8.270 nan 0.000 0.445 115 E N -0.077 119.928 120.200 -0.325 0.000 2.285 115 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 115 E C 1.499 178.044 176.600 -0.091 0.000 0.997 115 E CA 0.772 57.063 56.400 -0.181 0.000 0.845 115 E CB 0.265 29.876 29.700 -0.148 0.000 0.782 115 E HN 0.456 nan 8.360 nan 0.000 0.491 116 A N 0.427 123.203 122.820 -0.074 0.000 1.929 116 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 116 A C 1.388 179.110 177.584 0.229 0.000 1.176 116 A CA 0.597 52.663 52.037 0.048 0.000 0.628 116 A CB -0.486 18.542 19.000 0.046 0.000 0.816 116 A HN 0.154 nan 8.150 nan 0.000 0.444 117 F N 0.068 119.971 119.950 -0.079 0.000 2.716 117 F HA 0.174 4.701 4.527 -0.000 0.000 0.301 117 F C 1.839 177.594 175.800 -0.075 0.000 1.210 117 F CA 0.231 58.205 58.000 -0.045 0.000 1.422 117 F CB -0.072 38.992 39.000 0.107 0.000 1.073 117 F HN 0.174 nan 8.300 nan 0.000 0.525 118 K N -0.158 120.285 120.400 0.071 0.000 2.399 118 K HA 0.199 4.519 4.320 -0.000 0.000 0.196 118 K C 1.373 177.966 176.600 -0.012 0.000 1.117 118 K CA 0.289 56.577 56.287 0.002 0.000 0.965 118 K CB 0.269 32.742 32.500 -0.044 0.000 0.983 118 K HN 0.351 nan 8.250 nan 0.000 0.531 119 L N 0.418 121.633 121.223 -0.013 0.000 2.741 119 L HA 0.251 4.591 4.340 -0.000 0.000 0.237 119 L C 0.875 177.713 176.870 -0.053 0.000 1.178 119 L CA 0.110 54.933 54.840 -0.030 0.000 0.973 119 L CB 0.361 42.404 42.059 -0.027 0.000 1.255 119 L HN 0.058 nan 8.230 nan 0.000 0.498 120 A N -1.656 121.116 122.820 -0.080 0.000 2.150 120 A HA 0.385 4.705 4.320 -0.000 0.000 0.191 120 A C 1.964 179.444 177.584 -0.173 0.000 1.591 120 A CA 0.624 52.561 52.037 -0.167 0.000 1.142 120 A CB -0.089 18.730 19.000 -0.300 0.000 1.326 120 A HN 0.275 nan 8.150 nan 0.000 0.470 121 A N 0.418 123.169 122.820 -0.115 0.000 1.972 121 A HA 0.256 4.576 4.320 -0.000 0.000 0.219 121 A C 2.118 179.681 177.584 -0.034 0.000 1.169 121 A CA 1.800 53.798 52.037 -0.065 0.000 0.635 121 A CB -0.672 18.326 19.000 -0.004 0.000 0.810 121 A HN 1.191 nan 8.150 nan 0.000 0.446 122 A N -0.910 121.890 122.820 -0.034 0.000 2.239 122 A HA 0.060 4.380 4.320 -0.000 0.000 0.209 122 A C 1.602 179.174 177.584 -0.020 0.000 1.171 122 A CA 0.931 52.956 52.037 -0.020 0.000 0.768 122 A CB -0.117 18.871 19.000 -0.020 0.000 0.790 122 A HN 0.317 nan 8.150 nan 0.000 0.478 123 K N -0.518 119.864 120.400 -0.030 0.000 2.353 123 K HA 0.323 4.643 4.320 -0.000 0.000 0.195 123 K C 0.126 176.726 176.600 -0.001 0.000 1.031 123 K CA 0.088 56.363 56.287 -0.020 0.000 1.079 123 K CB 0.024 32.504 32.500 -0.033 0.000 0.857 123 K HN 0.450 nan 8.250 nan 0.000 0.535 124 L N 2.268 123.494 121.223 0.004 0.000 2.416 124 L HA 0.261 4.601 4.340 -0.000 0.000 0.262 124 L C -1.372 175.513 176.870 0.025 0.000 1.093 124 L CA -1.545 53.311 54.840 0.027 0.000 0.801 124 L CB 0.568 42.652 42.059 0.041 0.000 1.191 124 L HN -0.139 nan 8.230 nan 0.000 0.459 125 P HA 0.259 nan 4.420 nan 0.000 0.269 125 P C -0.892 176.426 177.300 0.031 0.000 1.478 125 P CA 0.150 63.267 63.100 0.029 0.000 1.045 125 P CB 0.136 31.856 31.700 0.033 0.000 1.512 126 I N -3.149 117.442 120.570 0.034 0.000 2.680 126 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 126 I C -0.366 175.776 176.117 0.041 0.000 1.244 126 I CA -2.087 59.235 61.300 0.036 0.000 1.042 126 I CB 1.269 39.292 38.000 0.038 0.000 1.277 126 I HN -0.235 nan 8.210 nan 0.000 0.423 127 K N 2.872 123.295 120.400 0.039 0.000 2.473 127 K HA 0.312 4.632 4.320 -0.000 0.000 0.277 127 K C -0.292 176.344 176.600 0.059 0.000 1.052 127 K CA 0.142 56.456 56.287 0.045 0.000 1.114 127 K CB -0.603 31.922 32.500 0.041 0.000 0.869 127 K HN 0.819 nan 8.250 nan 0.000 0.481 128 T N -0.052 114.545 114.554 0.072 0.000 2.885 128 T HA 0.324 4.674 4.350 -0.000 0.000 0.285 128 T C -0.152 174.627 174.700 0.132 0.000 1.019 128 T CA -0.848 61.311 62.100 0.099 0.000 1.010 128 T CB 2.023 70.952 68.868 0.102 0.000 1.022 128 T HN 0.561 nan 8.240 nan 0.000 0.466 129 T N 0.648 115.298 114.554 0.159 0.000 2.938 129 T HA 0.646 4.996 4.350 -0.000 0.000 0.285 129 T C -1.439 173.454 174.700 0.321 0.000 1.028 129 T CA -0.713 61.509 62.100 0.203 0.000 1.005 129 T CB 0.772 69.733 68.868 0.154 0.000 1.157 129 T HN 0.502 nan 8.240 nan 0.000 0.550 130 F N 2.082 122.118 119.950 0.143 0.000 2.404 130 F HA 0.667 5.194 4.527 -0.000 0.000 0.339 130 F C -0.637 175.264 175.800 0.168 0.000 1.105 130 F CA -0.813 57.296 58.000 0.181 0.000 1.087 130 F CB 0.967 40.051 39.000 0.140 0.000 1.143 130 F HN 0.195 nan 8.300 nan 0.000 0.491 131 V N 4.988 124.656 119.914 -0.409 0.000 2.680 131 V HA 0.421 4.541 4.120 -0.000 0.000 0.309 131 V C 0.232 176.077 176.094 -0.415 0.000 1.052 131 V CA -0.283 61.857 62.300 -0.266 0.000 0.908 131 V CB 1.556 33.334 31.823 -0.075 0.000 1.001 131 V HN 0.957 nan 8.190 nan 0.000 0.431 132 T N 1.294 115.707 114.554 -0.236 0.000 3.685 132 T HA 0.300 4.650 4.350 -0.000 0.000 0.215 132 T C 1.001 175.504 174.700 -0.328 0.000 0.797 132 T CA 0.696 62.632 62.100 -0.272 0.000 1.962 132 T CB 0.574 69.359 68.868 -0.137 0.000 2.541 132 T HN 0.583 nan 8.240 nan 0.000 0.359 133 K N -0.535 119.704 120.400 -0.267 0.000 2.494 133 K HA 0.261 4.581 4.320 -0.000 0.000 0.201 133 K C -0.881 175.642 176.600 -0.128 0.000 1.338 133 K CA 0.524 56.674 56.287 -0.228 0.000 0.935 133 K CB 0.543 32.876 32.500 -0.278 0.000 1.514 133 K HN 0.722 nan 8.250 nan 0.000 0.490 134 T N 0.701 115.193 114.554 -0.104 0.000 0.544 134 T HA -0.102 4.248 4.350 -0.000 0.000 0.774 134 T C 0.439 175.102 174.700 -0.062 0.000 0.992 134 T CA 0.230 62.290 62.100 -0.067 0.000 4.075 134 T CB -0.553 68.282 68.868 -0.054 0.000 2.302 134 T HN 0.056 nan 8.240 nan 0.000 0.398 135 V N 3.507 123.393 119.914 -0.047 0.000 2.296 135 V HA 0.177 4.297 4.120 -0.000 0.000 0.200 135 V C 1.642 177.712 176.094 -0.041 0.000 1.006 135 V CA 1.208 63.484 62.300 -0.042 0.000 1.108 135 V CB -0.137 31.668 31.823 -0.030 0.000 0.695 135 V HN 0.882 nan 8.190 nan 0.000 0.468 136 M N 0.000 119.580 119.600 -0.033 0.000 2.572 136 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 136 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 136 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411