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 1vs8_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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 L N 3.698 124.911 121.223 -0.016 0.000 2.483 2 L HA 0.340 4.680 4.340 -0.000 0.000 0.277 2 L C 0.607 177.451 176.870 -0.042 0.000 1.248 2 L CA 0.633 55.454 54.840 -0.033 0.000 0.825 2 L CB 0.140 42.169 42.059 -0.050 0.000 1.096 2 L HN 0.511 nan 8.230 nan 0.000 0.512 3 Q N 0.132 119.890 119.800 -0.071 0.000 2.795 3 Q HA 0.234 4.574 4.340 -0.000 0.000 0.220 3 Q C -2.101 173.797 176.000 -0.170 0.000 0.795 3 Q CA -1.067 54.672 55.803 -0.105 0.000 0.875 3 Q CB 1.510 30.243 28.738 -0.008 0.000 1.467 3 Q HN 0.313 nan 8.270 nan 0.000 0.449 4 P HA -0.140 nan 4.420 nan 0.000 0.208 4 P C 0.961 177.910 177.300 -0.585 0.000 1.195 4 P CA 0.954 63.720 63.100 -0.557 0.000 0.927 4 P CB 0.456 31.659 31.700 -0.828 0.000 0.778 5 K N -0.493 119.502 120.400 -0.674 0.000 3.040 5 K HA 0.003 4.323 4.320 -0.000 0.000 0.353 5 K C 1.059 177.719 176.600 0.099 0.000 1.045 5 K CA 0.220 56.430 56.287 -0.127 0.000 1.127 5 K CB -0.254 32.228 32.500 -0.030 0.000 1.003 5 K HN -0.178 nan 8.250 nan 0.000 0.438 6 R N -1.525 119.064 120.500 0.148 0.000 3.878 6 R HA -0.278 4.062 4.340 -0.000 0.000 0.446 6 R C 0.326 176.702 176.300 0.126 0.000 0.241 6 R CA 2.667 58.847 56.100 0.133 0.000 1.411 6 R CB -2.279 28.088 30.300 0.112 0.000 1.019 6 R HN 1.028 nan 8.270 nan 0.000 0.555 7 T N -2.655 111.954 114.554 0.091 0.000 3.866 7 T HA -0.330 4.020 4.350 -0.000 0.000 0.344 7 T C -0.019 174.687 174.700 0.010 0.000 0.760 7 T CA 2.322 64.460 62.100 0.063 0.000 1.852 7 T CB -1.168 67.757 68.868 0.095 0.000 1.891 7 T HN 0.757 nan 8.240 nan 0.000 0.783 8 K N 0.425 120.826 120.400 0.002 0.000 2.477 8 K HA 0.586 4.906 4.320 -0.000 0.000 0.255 8 K C 0.176 176.768 176.600 -0.013 0.000 0.952 8 K CA -1.257 54.954 56.287 -0.127 0.000 0.826 8 K CB 1.195 33.646 32.500 -0.081 0.000 1.331 8 K HN 0.102 nan 8.250 nan 0.000 0.437 9 F N 1.338 121.320 119.950 0.053 0.000 2.440 9 F HA 0.332 4.859 4.527 -0.000 0.000 0.323 9 F C 1.203 177.043 175.800 0.066 0.000 1.192 9 F CA -0.948 57.083 58.000 0.052 0.000 1.252 9 F CB -0.093 38.932 39.000 0.042 0.000 1.214 9 F HN 0.548 nan 8.300 nan 0.000 0.578 10 R N -0.130 120.587 120.500 0.362 0.000 2.391 10 R HA 0.157 4.497 4.340 -0.000 0.000 0.225 10 R C -0.342 176.110 176.300 0.253 0.000 1.079 10 R CA -0.206 56.043 56.100 0.248 0.000 1.147 10 R CB -0.741 29.642 30.300 0.138 0.000 1.103 10 R HN 0.359 nan 8.270 nan 0.000 0.499 11 K N 0.708 121.270 120.400 0.271 0.000 2.098 11 K HA 0.223 4.543 4.320 -0.000 0.000 0.244 11 K C 1.052 177.781 176.600 0.214 0.000 1.014 11 K CA -0.614 55.714 56.287 0.068 0.000 0.917 11 K CB 0.478 32.662 32.500 -0.527 0.000 1.072 11 K HN -0.069 nan 8.250 nan 0.000 0.477 12 M N -1.704 117.911 119.600 0.024 0.000 2.916 12 M HA -0.271 4.209 4.480 -0.000 0.000 0.184 12 M C 0.085 176.403 176.300 0.030 0.000 0.640 12 M CA 1.470 56.762 55.300 -0.013 0.000 0.703 12 M CB -2.223 30.455 32.600 0.130 0.000 2.532 12 M HN 1.075 nan 8.290 nan 0.000 0.278 13 H N 0.133 119.250 119.070 0.079 0.000 1.468 13 H HA -0.079 4.477 4.556 -0.000 0.000 0.090 13 H C 0.106 175.477 175.328 0.071 0.000 1.000 13 H CA 0.655 56.742 56.048 0.065 0.000 1.897 13 H CB -0.619 29.169 29.762 0.043 0.000 2.256 13 H HN 0.411 nan 8.280 nan 0.000 0.959 14 K N 0.923 121.450 120.400 0.211 0.000 2.443 14 K HA 0.802 5.122 4.320 -0.000 0.000 0.251 14 K C 0.180 176.846 176.600 0.111 0.000 0.972 14 K CA -0.241 56.127 56.287 0.134 0.000 0.833 14 K CB 3.370 35.932 32.500 0.103 0.000 1.317 14 K HN 0.931 nan 8.250 nan 0.000 0.441 15 G N 0.068 108.922 108.800 0.091 0.000 2.356 15 G HA2 0.362 4.322 3.960 -0.000 0.000 0.281 15 G HA3 0.362 4.322 3.960 -0.000 0.000 0.281 15 G C -1.527 173.411 174.900 0.063 0.000 1.246 15 G CA -0.107 45.037 45.100 0.073 0.000 0.889 15 G HN 0.974 nan 8.290 nan 0.000 0.486 16 R N -1.446 119.083 120.500 0.049 0.000 3.360 16 R HA -0.093 4.247 4.340 -0.000 0.000 0.648 16 R C -0.383 175.940 176.300 0.038 0.000 0.241 16 R CA 1.395 57.517 56.100 0.035 0.000 1.988 16 R CB -1.387 28.927 30.300 0.023 0.000 0.834 16 R HN 2.370 nan 8.270 nan 0.000 0.634 17 N N -1.981 116.728 118.700 0.016 0.000 4.614 17 N HA 0.148 4.888 4.740 -0.000 0.000 0.158 17 N C -1.062 174.435 175.510 -0.023 0.000 1.311 17 N CA -0.909 52.143 53.050 0.004 0.000 0.922 17 N CB 0.781 39.306 38.487 0.064 0.000 1.696 17 N HN 0.936 nan 8.380 nan 0.000 0.871 18 R N 1.165 121.625 120.500 -0.067 0.000 2.730 18 R HA 0.835 5.175 4.340 -0.000 0.000 0.228 18 R C 0.219 176.463 176.300 -0.093 0.000 1.312 18 R CA -0.087 55.975 56.100 -0.062 0.000 1.093 18 R CB -0.533 29.733 30.300 -0.056 0.000 1.583 18 R HN 0.366 nan 8.270 nan 0.000 0.535 19 G N -0.392 108.367 108.800 -0.067 0.000 2.714 19 G HA2 0.526 4.486 3.960 -0.000 0.000 0.197 19 G HA3 0.526 4.486 3.960 -0.000 0.000 0.197 19 G C -0.651 174.196 174.900 -0.088 0.000 1.449 19 G CA -0.534 44.526 45.100 -0.066 0.000 1.065 19 G HN 0.301 nan 8.290 nan 0.000 0.575 20 L N -2.540 118.647 121.223 -0.059 0.000 2.485 20 L HA 0.805 5.145 4.340 -0.000 0.000 0.245 20 L C 0.636 177.486 176.870 -0.033 0.000 1.137 20 L CA -0.002 54.804 54.840 -0.058 0.000 0.954 20 L CB 1.338 43.359 42.059 -0.063 0.000 1.560 20 L HN 0.767 nan 8.230 nan 0.000 0.403 21 A N -1.100 121.703 122.820 -0.029 0.000 2.363 21 A HA 0.609 4.929 4.320 -0.000 0.000 0.180 21 A C -1.222 176.353 177.584 -0.014 0.000 1.219 21 A CA -0.101 51.925 52.037 -0.019 0.000 1.864 21 A CB 0.225 19.213 19.000 -0.020 0.000 2.313 21 A HN 0.601 nan 8.150 nan 0.000 0.894 22 Q N -0.451 119.340 119.800 -0.015 0.000 2.194 22 Q HA 0.624 4.964 4.340 -0.000 0.000 0.245 22 Q C 0.315 176.307 176.000 -0.013 0.000 0.993 22 Q CA -0.541 55.255 55.803 -0.012 0.000 0.930 22 Q CB 1.072 29.802 28.738 -0.013 0.000 1.238 22 Q HN 0.713 nan 8.270 nan 0.000 0.486 23 G N -0.377 108.416 108.800 -0.011 0.000 2.568 23 G HA2 0.554 4.514 3.960 -0.000 0.000 0.293 23 G HA3 0.554 4.514 3.960 -0.000 0.000 0.293 23 G C -0.986 173.904 174.900 -0.016 0.000 1.347 23 G CA -0.651 44.443 45.100 -0.010 0.000 1.039 23 G HN 0.450 nan 8.290 nan 0.000 0.523 24 T N 0.550 115.094 114.554 -0.017 0.000 3.089 24 T HA 0.265 4.615 4.350 -0.000 0.000 0.340 24 T C -0.821 173.858 174.700 -0.036 0.000 1.008 24 T CA -0.411 61.672 62.100 -0.027 0.000 1.096 24 T CB 1.022 69.874 68.868 -0.027 0.000 1.024 24 T HN 0.634 nan 8.240 nan 0.000 0.477 25 D N 2.331 122.705 120.400 -0.043 0.000 2.400 25 D HA 0.341 4.981 4.640 -0.000 0.000 0.238 25 D C 0.360 176.606 176.300 -0.090 0.000 1.157 25 D CA 0.177 54.144 54.000 -0.056 0.000 0.889 25 D CB 0.782 41.551 40.800 -0.051 0.000 1.199 25 D HN 0.224 nan 8.370 nan 0.000 0.436 26 V N 0.274 120.118 119.914 -0.116 0.000 3.204 26 V HA 0.800 4.920 4.120 -0.000 0.000 0.308 26 V C -0.582 175.358 176.094 -0.256 0.000 1.324 26 V CA -0.506 61.665 62.300 -0.214 0.000 1.042 26 V CB 1.457 33.145 31.823 -0.226 0.000 1.167 26 V HN 0.859 nan 8.190 nan 0.000 0.478 27 S N -1.415 114.004 115.700 -0.467 0.000 2.581 27 S HA 0.612 5.082 4.470 -0.000 0.000 0.306 27 S C -1.060 173.022 174.600 -0.862 0.000 1.080 27 S CA -0.469 57.426 58.200 -0.509 0.000 0.925 27 S CB 0.279 63.272 63.200 -0.345 0.000 1.128 27 S HN 0.641 nan 8.310 nan 0.000 0.451 28 F N 1.111 120.632 119.950 -0.714 0.000 2.801 28 F HA 0.434 4.961 4.527 -0.000 0.000 0.381 28 F C 1.361 176.540 175.800 -1.035 0.000 0.861 28 F CA -0.188 57.228 58.000 -0.974 0.000 1.039 28 F CB 0.829 39.113 39.000 -1.193 0.000 1.041 28 F HN 0.867 nan 8.300 nan 0.000 0.596 29 G N -0.357 108.132 108.800 -0.518 0.000 3.212 29 G HA2 0.322 4.282 3.960 -0.000 0.000 0.188 29 G HA3 0.322 4.282 3.960 -0.000 0.000 0.188 29 G C 0.314 175.274 174.900 0.099 0.000 1.254 29 G CA 0.060 45.035 45.100 -0.209 0.000 0.957 29 G HN -0.080 nan 8.290 nan 0.000 0.596 30 S N -1.129 114.722 115.700 0.252 0.000 2.524 30 S HA 0.400 4.870 4.470 -0.000 0.000 0.215 30 S C -0.592 174.228 174.600 0.367 0.000 0.986 30 S CA -0.019 58.369 58.200 0.314 0.000 0.911 30 S CB -0.024 63.341 63.200 0.275 0.000 0.805 30 S HN 0.352 nan 8.310 nan 0.000 0.501 31 F N 0.085 120.156 119.950 0.202 0.000 2.652 31 F HA 0.527 5.054 4.527 -0.000 0.000 0.320 31 F C -0.478 175.468 175.800 0.243 0.000 1.115 31 F CA -0.632 57.476 58.000 0.180 0.000 1.053 31 F CB 0.561 39.629 39.000 0.114 0.000 1.297 31 F HN 0.011 nan 8.300 nan 0.000 0.471 32 G N 4.060 112.888 108.800 0.047 0.000 2.630 32 G HA2 0.622 4.582 3.960 -0.000 0.000 0.296 32 G HA3 0.622 4.582 3.960 -0.000 0.000 0.296 32 G C -2.275 172.730 174.900 0.174 0.000 1.285 32 G CA -0.892 44.317 45.100 0.181 0.000 0.958 32 G HN 0.740 nan 8.290 nan 0.000 0.479 33 L N 1.103 122.459 121.223 0.221 0.000 2.324 33 L HA 0.479 4.819 4.340 -0.000 0.000 0.274 33 L C 0.041 176.976 176.870 0.109 0.000 1.012 33 L CA -0.727 54.236 54.840 0.204 0.000 0.859 33 L CB 1.056 43.272 42.059 0.261 0.000 1.224 33 L HN 0.500 nan 8.230 nan 0.000 0.429 34 K N 3.411 123.844 120.400 0.053 0.000 2.174 34 K HA 0.671 4.991 4.320 -0.000 0.000 0.275 34 K C -0.363 176.263 176.600 0.043 0.000 1.015 34 K CA -0.293 56.012 56.287 0.031 0.000 0.933 34 K CB 1.517 34.012 32.500 -0.008 0.000 1.025 34 K HN 0.589 nan 8.250 nan 0.000 0.463 35 A N 2.748 125.595 122.820 0.045 0.000 2.282 35 A HA 0.552 4.872 4.320 -0.000 0.000 0.319 35 A C -1.239 176.367 177.584 0.036 0.000 1.121 35 A CA -0.749 51.319 52.037 0.052 0.000 0.836 35 A CB 1.585 20.625 19.000 0.066 0.000 1.146 35 A HN 0.557 nan 8.150 nan 0.000 0.494 36 V N 1.186 121.123 119.914 0.039 0.000 2.525 36 V HA 0.718 4.838 4.120 -0.000 0.000 0.299 36 V C 0.033 176.149 176.094 0.037 0.000 1.034 36 V CA 0.968 63.285 62.300 0.029 0.000 0.863 36 V CB 0.711 32.545 31.823 0.019 0.000 0.999 36 V HN 2.665 nan 8.190 nan 0.000 0.423 37 G N 5.670 114.491 108.800 0.034 0.000 2.862 37 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.686 37 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.686 37 G C -0.415 174.518 174.900 0.055 0.000 1.134 37 G CA -0.147 44.977 45.100 0.040 0.000 0.791 37 G HN 1.231 nan 8.290 nan 0.000 0.592 38 R N 0.913 121.446 120.500 0.054 0.000 2.697 38 R HA 0.464 4.804 4.340 -0.000 0.000 0.265 38 R C 0.854 177.223 176.300 0.115 0.000 1.009 38 R CA 1.430 57.574 56.100 0.073 0.000 1.099 38 R CB 0.297 30.632 30.300 0.059 0.000 0.965 38 R HN 1.817 nan 8.270 nan 0.000 0.428 39 G N 1.974 110.874 108.800 0.168 0.000 2.687 39 G HA2 0.394 4.354 3.960 -0.000 0.000 0.291 39 G HA3 0.394 4.354 3.960 -0.000 0.000 0.291 39 G C -1.159 173.974 174.900 0.388 0.000 1.420 39 G CA -0.829 44.398 45.100 0.212 0.000 0.796 39 G HN 0.519 nan 8.290 nan 0.000 0.485 40 R N 0.457 121.131 120.500 0.290 0.000 3.436 40 R HA 0.224 4.564 4.340 -0.000 0.000 0.247 40 R C -0.728 175.632 176.300 0.099 0.000 1.434 40 R CA -0.573 55.653 56.100 0.210 0.000 1.543 40 R CB 0.626 30.779 30.300 -0.245 0.000 1.289 40 R HN 0.171 nan 8.270 nan 0.000 0.664 41 L N 1.835 123.265 121.223 0.346 0.000 2.342 41 L HA 0.108 4.448 4.340 -0.000 0.000 0.285 41 L C 0.291 177.287 176.870 0.210 0.000 1.095 41 L CA 0.624 55.592 54.840 0.213 0.000 0.843 41 L CB 1.092 43.272 42.059 0.202 0.000 1.201 41 L HN 0.229 nan 8.230 nan 0.000 0.445 42 T N 2.742 117.334 114.554 0.064 0.000 2.895 42 T HA 0.563 4.913 4.350 -0.000 0.000 0.283 42 T C 1.385 176.037 174.700 -0.080 0.000 1.014 42 T CA -0.107 62.035 62.100 0.070 0.000 1.037 42 T CB 1.532 70.460 68.868 0.100 0.000 1.006 42 T HN 0.689 nan 8.240 nan 0.000 0.468 43 A N 4.085 126.669 122.820 -0.393 0.000 1.927 43 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 43 A C 2.333 179.664 177.584 -0.422 0.000 1.185 43 A CA 2.211 53.811 52.037 -0.728 0.000 0.639 43 A CB -0.762 17.242 19.000 -1.660 0.000 0.820 43 A HN 0.944 nan 8.150 nan 0.000 0.451 44 R N -0.922 119.485 120.500 -0.154 0.000 2.127 44 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 44 R C 2.451 178.748 176.300 -0.005 0.000 1.134 44 R CA 1.818 57.955 56.100 0.061 0.000 0.975 44 R CB -0.222 30.226 30.300 0.247 0.000 0.865 44 R HN 0.753 nan 8.270 nan 0.000 0.447 45 Q N -0.297 119.494 119.800 -0.015 0.000 2.049 45 Q HA -0.113 4.227 4.340 -0.000 0.000 0.198 45 Q C 2.048 178.030 176.000 -0.029 0.000 0.971 45 Q CA 1.062 56.856 55.803 -0.015 0.000 0.833 45 Q CB 0.073 28.809 28.738 -0.003 0.000 0.896 45 Q HN 0.282 nan 8.270 nan 0.000 0.434 46 I N 1.313 121.848 120.570 -0.058 0.000 2.163 46 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 46 I C 1.963 178.043 176.117 -0.062 0.000 1.085 46 I CA 1.658 62.922 61.300 -0.059 0.000 1.347 46 I CB -1.152 36.784 38.000 -0.107 0.000 1.044 46 I HN 0.288 nan 8.210 nan 0.000 0.408 47 E N 1.032 121.176 120.200 -0.093 0.000 2.097 47 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 47 E C 2.331 178.908 176.600 -0.038 0.000 1.000 47 E CA 1.681 58.037 56.400 -0.073 0.000 0.804 47 E CB -0.238 29.415 29.700 -0.078 0.000 0.740 47 E HN 0.537 nan 8.360 nan 0.000 0.454 48 A N 1.341 124.144 122.820 -0.029 0.000 1.873 48 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 48 A C 2.352 179.930 177.584 -0.010 0.000 1.186 48 A CA 1.618 53.645 52.037 -0.017 0.000 0.616 48 A CB -0.762 18.228 19.000 -0.016 0.000 0.823 48 A HN 0.294 nan 8.150 nan 0.000 0.442 49 A N 0.038 122.856 122.820 -0.003 0.000 1.834 49 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 49 A C 2.227 179.828 177.584 0.028 0.000 1.203 49 A CA 1.647 53.695 52.037 0.018 0.000 0.621 49 A CB -0.622 18.399 19.000 0.036 0.000 0.841 49 A HN 0.412 nan 8.150 nan 0.000 0.446 50 R N -0.580 119.932 120.500 0.020 0.000 2.112 50 R HA -0.207 4.133 4.340 -0.000 0.000 0.242 50 R C 2.333 178.641 176.300 0.013 0.000 1.137 50 R CA 1.840 57.950 56.100 0.017 0.000 0.944 50 R CB -0.978 29.318 30.300 -0.007 0.000 0.857 50 R HN 0.676 nan 8.270 nan 0.000 0.435 51 R N 0.583 121.082 120.500 -0.001 0.000 2.133 51 R HA -0.139 4.201 4.340 -0.000 0.000 0.247 51 R C 1.974 178.279 176.300 0.009 0.000 1.151 51 R CA 1.733 57.831 56.100 -0.003 0.000 0.971 51 R CB -0.218 30.076 30.300 -0.010 0.000 0.866 51 R HN 0.289 nan 8.270 nan 0.000 0.447 52 A N 0.256 123.085 122.820 0.015 0.000 2.119 52 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 52 A C 2.030 179.640 177.584 0.043 0.000 1.153 52 A CA 0.831 52.880 52.037 0.019 0.000 0.692 52 A CB -0.220 18.785 19.000 0.008 0.000 0.799 52 A HN 0.308 nan 8.150 nan 0.000 0.458 53 M N -0.440 119.200 119.600 0.067 0.000 2.062 53 M HA -0.125 4.355 4.480 -0.000 0.000 0.259 53 M C 2.626 178.987 176.300 0.102 0.000 1.076 53 M CA 2.175 57.545 55.300 0.117 0.000 1.122 53 M CB -1.126 31.571 32.600 0.162 0.000 1.312 53 M HN 0.610 nan 8.290 nan 0.000 0.412 54 T N -0.529 114.069 114.554 0.074 0.000 2.720 54 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 54 T C 1.197 175.921 174.700 0.040 0.000 1.037 54 T CA 0.552 62.686 62.100 0.058 0.000 1.144 54 T CB -0.495 68.389 68.868 0.027 0.000 0.864 54 T HN 0.324 nan 8.240 nan 0.000 0.444 55 R N 1.635 122.152 120.500 0.028 0.000 2.466 55 R HA 0.000 4.340 4.340 -0.000 0.000 0.280 55 R C 1.209 177.520 176.300 0.018 0.000 0.926 55 R CA 0.882 56.992 56.100 0.017 0.000 1.127 55 R CB -0.714 29.594 30.300 0.012 0.000 0.871 55 R HN 0.846 nan 8.270 nan 0.000 0.421 56 A N 1.864 124.691 122.820 0.011 0.000 3.100 56 A HA -0.220 4.100 4.320 -0.000 0.000 0.268 56 A C 0.026 177.617 177.584 0.012 0.000 1.227 56 A CA 1.657 53.699 52.037 0.009 0.000 0.967 56 A CB -1.716 17.288 19.000 0.007 0.000 1.066 56 A HN 0.495 nan 8.150 nan 0.000 0.787 57 V N -1.478 118.447 119.914 0.018 0.000 3.344 57 V HA 0.539 4.659 4.120 -0.000 0.000 0.301 57 V C 0.692 176.799 176.094 0.022 0.000 1.286 57 V CA -0.600 61.713 62.300 0.021 0.000 1.028 57 V CB 1.176 33.019 31.823 0.034 0.000 1.223 57 V HN 0.408 nan 8.190 nan 0.000 0.478 58 K N 0.101 120.516 120.400 0.027 0.000 2.132 58 K HA 0.507 4.827 4.320 -0.000 0.000 0.241 58 K C 0.202 176.823 176.600 0.034 0.000 1.000 58 K CA -0.734 55.568 56.287 0.025 0.000 0.911 58 K CB 1.153 33.667 32.500 0.023 0.000 1.093 58 K HN 0.371 nan 8.250 nan 0.000 0.460 59 R N 1.320 121.835 120.500 0.024 0.000 2.391 59 R HA -0.007 4.333 4.340 -0.000 0.000 0.249 59 R C -0.117 176.200 176.300 0.028 0.000 0.957 59 R CA -0.032 56.080 56.100 0.020 0.000 1.093 59 R CB 0.119 30.421 30.300 0.003 0.000 1.156 59 R HN 0.460 nan 8.270 nan 0.000 0.526 60 Q N 0.241 120.067 119.800 0.044 0.000 2.326 60 Q HA 0.054 4.394 4.340 -0.000 0.000 0.314 60 Q C 0.799 176.846 176.000 0.078 0.000 1.091 60 Q CA 1.633 57.469 55.803 0.055 0.000 0.974 60 Q CB 0.412 29.185 28.738 0.058 0.000 1.220 60 Q HN 0.460 nan 8.270 nan 0.000 0.398 61 G N 2.665 111.508 108.800 0.071 0.000 2.582 61 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.300 61 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.300 61 G C -0.865 174.062 174.900 0.045 0.000 1.300 61 G CA 0.455 45.608 45.100 0.088 0.000 0.959 61 G HN 0.670 nan 8.290 nan 0.000 0.548 62 K N -0.122 120.309 120.400 0.050 0.000 2.542 62 K HA 0.493 4.813 4.320 -0.000 0.000 0.259 62 K C 0.270 176.790 176.600 -0.132 0.000 0.932 62 K CA -0.466 55.762 56.287 -0.099 0.000 0.820 62 K CB 1.635 33.979 32.500 -0.260 0.000 1.345 62 K HN 0.930 nan 8.250 nan 0.000 0.432 63 I N -1.934 118.490 120.570 -0.244 0.000 2.677 63 I HA 0.624 4.794 4.170 -0.000 0.000 0.305 63 I C -0.431 175.509 176.117 -0.295 0.000 0.988 63 I CA -0.589 60.545 61.300 -0.276 0.000 1.260 63 I CB 0.862 38.683 38.000 -0.299 0.000 1.410 63 I HN 0.408 nan 8.210 nan 0.000 0.523 64 W N 3.266 124.445 121.300 -0.200 0.000 3.564 64 W HA 0.797 5.457 4.660 -0.000 0.000 0.499 64 W C -0.652 175.833 176.519 -0.057 0.000 1.284 64 W CA -0.586 56.694 57.345 -0.107 0.000 0.898 64 W CB 0.595 30.017 29.460 -0.065 0.000 2.588 64 W HN 0.529 nan 8.180 nan 0.000 0.680 65 I N 0.946 121.702 120.570 0.311 0.000 2.764 65 I HA 0.115 4.285 4.170 -0.000 0.000 0.282 65 I C -0.185 176.068 176.117 0.228 0.000 1.643 65 I CA -0.474 60.947 61.300 0.200 0.000 1.128 65 I CB 0.915 38.993 38.000 0.130 0.000 1.572 65 I HN 0.348 nan 8.210 nan 0.000 0.423 66 R N 4.144 124.761 120.500 0.196 0.000 2.206 66 R HA 0.303 4.643 4.340 -0.000 0.000 0.198 66 R C 0.445 176.843 176.300 0.163 0.000 0.986 66 R CA 0.507 56.716 56.100 0.183 0.000 1.029 66 R CB 0.009 30.387 30.300 0.130 0.000 0.966 66 R HN 0.424 nan 8.270 nan 0.000 0.487 67 V N 0.974 120.979 119.914 0.151 0.000 3.003 67 V HA 0.357 4.477 4.120 -0.000 0.000 0.305 67 V C -1.026 175.202 176.094 0.224 0.000 1.078 67 V CA -0.179 62.209 62.300 0.146 0.000 1.083 67 V CB 1.014 32.895 31.823 0.097 0.000 1.039 67 V HN 0.135 nan 8.190 nan 0.000 0.481 68 F N 6.683 126.645 119.950 0.021 0.000 2.683 68 F HA 0.524 5.051 4.527 -0.000 0.000 0.333 68 F C -2.429 173.377 175.800 0.009 0.000 1.160 68 F CA -1.485 56.518 58.000 0.004 0.000 1.099 68 F CB 1.784 40.787 39.000 0.005 0.000 1.344 68 F HN 0.446 nan 8.300 nan 0.000 0.534 69 P HA 0.164 nan 4.420 nan 0.000 0.270 69 P C -1.252 176.132 177.300 0.139 0.000 1.227 69 P CA 0.212 63.288 63.100 -0.040 0.000 0.788 69 P CB 0.998 32.547 31.700 -0.251 0.000 0.926 70 D N 1.122 121.624 120.400 0.172 0.000 2.381 70 D HA 0.037 4.677 4.640 -0.000 0.000 0.245 70 D C 1.044 177.468 176.300 0.207 0.000 1.297 70 D CA -0.466 53.646 54.000 0.187 0.000 0.931 70 D CB 1.032 41.918 40.800 0.144 0.000 1.334 70 D HN 0.232 nan 8.370 nan 0.000 0.535 71 K N 0.241 120.778 120.400 0.228 0.000 2.026 71 K HA -0.210 4.110 4.320 -0.000 0.000 0.225 71 K C -1.485 175.229 176.600 0.190 0.000 0.925 71 K CA 1.112 57.533 56.287 0.224 0.000 1.000 71 K CB -2.287 30.319 32.500 0.176 0.000 0.806 71 K HN 0.262 nan 8.250 nan 0.000 0.500 72 P HA -0.167 nan 4.420 nan 0.000 0.020 72 P C -0.889 176.505 177.300 0.156 0.000 0.571 72 P CA 1.050 64.230 63.100 0.134 0.000 1.026 72 P CB -0.614 31.158 31.700 0.119 0.000 1.881 73 I N 0.344 120.996 120.570 0.136 0.000 2.542 73 I HA 0.125 4.295 4.170 -0.000 0.000 0.278 73 I C 0.387 176.538 176.117 0.056 0.000 1.069 73 I CA -0.100 61.281 61.300 0.134 0.000 1.100 73 I CB 1.301 39.393 38.000 0.154 0.000 1.204 73 I HN -0.223 nan 8.210 nan 0.000 0.470 74 T N 5.795 120.381 114.554 0.053 0.000 2.837 74 T HA 0.509 4.859 4.350 -0.000 0.000 0.285 74 T C 0.158 174.863 174.700 0.010 0.000 0.984 74 T CA -0.382 61.731 62.100 0.022 0.000 1.049 74 T CB 1.840 70.723 68.868 0.025 0.000 0.947 74 T HN 0.411 nan 8.240 nan 0.000 0.472 75 E N 1.565 121.759 120.200 -0.010 0.000 2.378 75 E HA 0.532 4.882 4.350 -0.000 0.000 0.265 75 E C -0.661 175.931 176.600 -0.015 0.000 0.932 75 E CA -1.149 55.241 56.400 -0.016 0.000 0.795 75 E CB 1.814 31.493 29.700 -0.034 0.000 1.296 75 E HN 0.423 nan 8.360 nan 0.000 0.438 76 K N 1.151 121.542 120.400 -0.014 0.000 2.426 76 K HA 0.497 4.817 4.320 -0.000 0.000 0.251 76 K C -2.532 174.059 176.600 -0.015 0.000 0.941 76 K CA -1.418 54.862 56.287 -0.012 0.000 0.808 76 K CB 1.800 34.296 32.500 -0.006 0.000 1.265 76 K HN 0.288 nan 8.250 nan 0.000 0.432 77 P HA 0.130 nan 4.420 nan 0.000 0.337 77 P C 0.285 177.577 177.300 -0.012 0.000 1.340 77 P CA -0.548 62.543 63.100 -0.016 0.000 0.764 77 P CB 0.411 32.102 31.700 -0.015 0.000 1.718 78 L N -0.634 120.583 121.223 -0.011 0.000 2.922 78 L HA 0.356 4.696 4.340 -0.000 0.000 0.244 78 L C 0.348 177.214 176.870 -0.007 0.000 1.324 78 L CA -0.072 54.763 54.840 -0.009 0.000 1.172 78 L CB -1.574 40.479 42.059 -0.009 0.000 1.545 78 L HN 0.375 nan 8.230 nan 0.000 0.438 79 A N -0.848 121.968 122.820 -0.007 0.000 2.284 79 A HA 0.749 5.069 4.320 -0.000 0.000 0.317 79 A C 0.279 177.861 177.584 -0.003 0.000 1.120 79 A CA -0.540 51.493 52.037 -0.005 0.000 0.900 79 A CB 0.626 19.622 19.000 -0.006 0.000 1.319 79 A HN 0.039 nan 8.150 nan 0.000 0.494 80 V N -0.481 119.432 119.914 -0.002 0.000 3.976 80 V HA 0.174 4.294 4.120 -0.000 0.000 0.288 80 V C 0.873 176.967 176.094 0.000 0.000 1.047 80 V CA 0.344 62.643 62.300 -0.001 0.000 1.072 80 V CB -0.283 31.540 31.823 -0.000 0.000 1.191 80 V HN 0.982 nan 8.190 nan 0.000 0.464 81 R N 1.143 121.644 120.500 0.002 0.000 2.474 81 R HA 0.564 4.904 4.340 -0.000 0.000 0.295 81 R C 0.142 176.445 176.300 0.005 0.000 0.980 81 R CA -0.476 55.626 56.100 0.004 0.000 0.934 81 R CB 0.474 30.777 30.300 0.005 0.000 1.101 81 R HN 0.790 nan 8.270 nan 0.000 0.469 82 M N 1.780 121.384 119.600 0.007 0.000 2.983 82 M HA -0.194 4.286 4.480 -0.000 0.000 0.168 82 M C -0.258 176.046 176.300 0.006 0.000 1.270 82 M CA 1.445 56.750 55.300 0.008 0.000 0.758 82 M CB -1.449 31.156 32.600 0.010 0.000 1.227 82 M HN 0.767 nan 8.290 nan 0.000 0.722 83 G N 0.302 109.105 108.800 0.005 0.000 3.192 83 G HA2 0.301 4.261 3.960 -0.000 0.000 0.239 83 G HA3 0.301 4.261 3.960 -0.000 0.000 0.239 83 G C 0.877 175.779 174.900 0.003 0.000 1.084 83 G CA 0.481 45.583 45.100 0.003 0.000 0.784 83 G HN 0.620 nan 8.290 nan 0.000 0.540 84 K N -1.260 119.143 120.400 0.004 0.000 2.990 84 K HA 0.160 4.480 4.320 -0.000 0.000 0.294 84 K C -0.302 176.302 176.600 0.006 0.000 2.999 84 K CA 0.886 57.175 56.287 0.004 0.000 1.605 84 K CB -0.485 32.014 32.500 -0.001 0.000 3.210 84 K HN 0.802 nan 8.250 nan 0.000 0.293 85 G N 3.639 112.441 108.800 0.003 0.000 2.243 85 G HA2 -0.005 3.954 3.960 -0.000 0.000 0.231 85 G HA3 -0.005 3.954 3.960 -0.000 0.000 0.231 85 G C -0.524 174.376 174.900 -0.001 0.000 2.559 85 G CA 0.082 45.186 45.100 0.006 0.000 1.110 85 G HN 0.246 nan 8.290 nan 0.000 0.618 86 K N 0.110 120.507 120.400 -0.005 0.000 2.414 86 K HA 0.179 4.499 4.320 -0.000 0.000 0.266 86 K C 1.650 178.241 176.600 -0.015 0.000 0.976 86 K CA 0.979 57.259 56.287 -0.012 0.000 0.884 86 K CB 0.041 32.533 32.500 -0.013 0.000 0.959 86 K HN 0.699 nan 8.250 nan 0.000 0.531 87 G N 0.494 109.281 108.800 -0.022 0.000 2.518 87 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.284 87 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.284 87 G C 0.531 175.417 174.900 -0.024 0.000 1.362 87 G CA 0.574 45.659 45.100 -0.025 0.000 1.065 87 G HN 0.888 nan 8.290 nan 0.000 0.561 88 N N -2.992 115.689 118.700 -0.032 0.000 2.742 88 N HA 0.204 4.944 4.740 -0.000 0.000 0.233 88 N C 1.161 176.615 175.510 -0.095 0.000 1.033 88 N CA 0.478 53.504 53.050 -0.040 0.000 0.993 88 N CB 0.424 38.904 38.487 -0.012 0.000 1.544 88 N HN 0.452 nan 8.380 nan 0.000 0.459 89 V N 0.067 119.912 119.914 -0.116 0.000 0.516 89 V HA -0.441 3.679 4.120 -0.000 0.000 0.092 89 V C 0.970 176.833 176.094 -0.384 0.000 2.243 89 V CA 2.456 64.647 62.300 -0.182 0.000 3.573 89 V CB -1.900 29.836 31.823 -0.144 0.000 0.862 89 V HN 0.771 nan 8.190 nan 0.000 0.902 90 E N 2.067 122.030 120.200 -0.395 0.000 3.601 90 E HA 0.670 5.020 4.350 -0.000 0.000 0.273 90 E C -0.281 175.943 176.600 -0.626 0.000 1.368 90 E CA -0.145 55.846 56.400 -0.681 0.000 1.286 90 E CB 0.527 30.032 29.700 -0.325 0.000 1.383 90 E HN 0.857 nan 8.360 nan 0.000 0.746 91 Y N -4.668 115.637 120.300 0.009 0.000 2.713 91 Y HA 0.543 5.093 4.550 -0.000 0.000 0.335 91 Y C -1.390 174.585 175.900 0.125 0.000 1.222 91 Y CA -1.736 56.406 58.100 0.070 0.000 1.061 91 Y CB 1.007 39.493 38.460 0.043 0.000 1.314 91 Y HN 0.592 nan 8.280 nan 0.000 0.453 92 W N 0.419 121.839 121.300 0.201 0.000 3.032 92 W HA 0.646 5.306 4.660 -0.000 0.000 0.341 92 W C -0.795 175.762 176.519 0.063 0.000 1.202 92 W CA -1.307 56.103 57.345 0.108 0.000 1.132 92 W CB 2.093 31.603 29.460 0.082 0.000 1.465 92 W HN 0.484 nan 8.180 nan 0.000 0.576 93 V N 2.264 122.489 119.914 0.519 0.000 3.219 93 V HA 0.223 4.343 4.120 -0.000 0.000 0.240 93 V C 0.806 176.892 176.094 -0.013 0.000 1.222 93 V CA 1.121 63.533 62.300 0.187 0.000 1.181 93 V CB 0.060 31.986 31.823 0.171 0.000 0.941 93 V HN 1.073 nan 8.190 nan 0.000 0.471 94 A N 1.204 123.896 122.820 -0.213 0.000 2.734 94 A HA -0.155 4.165 4.320 -0.000 0.000 0.294 94 A C 0.197 177.712 177.584 -0.115 0.000 1.455 94 A CA 0.891 52.699 52.037 -0.383 0.000 0.730 94 A CB -2.270 16.466 19.000 -0.440 0.000 1.077 94 A HN 0.894 nan 8.150 nan 0.000 0.448 95 L N -2.343 118.883 121.223 0.005 0.000 2.479 95 L HA 0.824 5.164 4.340 -0.000 0.000 0.249 95 L C 1.082 177.964 176.870 0.021 0.000 1.178 95 L CA -0.394 54.465 54.840 0.032 0.000 0.811 95 L CB 0.372 42.477 42.059 0.076 0.000 1.187 95 L HN 0.283 nan 8.230 nan 0.000 0.480 96 I N -0.990 119.593 120.570 0.022 0.000 3.481 96 I HA 0.206 4.376 4.170 -0.000 0.000 0.267 96 I C 0.329 176.461 176.117 0.025 0.000 1.044 96 I CA 0.105 61.415 61.300 0.017 0.000 1.902 96 I CB -0.136 37.864 38.000 -0.001 0.000 1.680 96 I HN 0.587 nan 8.210 nan 0.000 0.426 97 Q N 1.330 121.140 119.800 0.017 0.000 2.147 97 Q HA 0.311 4.651 4.340 -0.000 0.000 0.287 97 Q C -2.579 173.427 176.000 0.010 0.000 0.863 97 Q CA -0.971 54.842 55.803 0.016 0.000 1.073 97 Q CB 0.900 29.642 28.738 0.007 0.000 1.298 97 Q HN 0.276 nan 8.270 nan 0.000 0.411 98 P HA 0.254 nan 4.420 nan 0.000 0.284 98 P C 0.172 177.485 177.300 0.020 0.000 1.253 98 P CA -0.081 63.026 63.100 0.011 0.000 0.800 98 P CB 1.413 33.124 31.700 0.018 0.000 0.961 99 G N 2.800 111.603 108.800 0.004 0.000 2.406 99 G HA2 0.429 4.389 3.960 -0.000 0.000 0.251 99 G HA3 0.429 4.389 3.960 -0.000 0.000 0.251 99 G C -0.527 174.399 174.900 0.042 0.000 1.271 99 G CA -0.330 44.778 45.100 0.013 0.000 0.859 99 G HN 0.502 nan 8.290 nan 0.000 0.540 100 K N 1.713 122.158 120.400 0.074 0.000 2.897 100 K HA 0.526 4.846 4.320 -0.000 0.000 0.243 100 K C -0.344 176.329 176.600 0.123 0.000 1.189 100 K CA -0.700 55.648 56.287 0.102 0.000 1.032 100 K CB 0.920 33.478 32.500 0.098 0.000 1.302 100 K HN 0.319 nan 8.250 nan 0.000 0.568 101 V N -0.150 119.847 119.914 0.139 0.000 5.547 101 V HA 0.117 4.237 4.120 -0.000 0.000 0.110 101 V C -0.856 175.315 176.094 0.128 0.000 1.177 101 V CA -0.136 62.246 62.300 0.137 0.000 0.832 101 V CB -0.301 31.647 31.823 0.208 0.000 1.026 101 V HN 0.539 nan 8.190 nan 0.000 0.686 102 L N -0.017 121.303 121.223 0.162 0.000 0.628 102 L HA -0.204 4.136 4.340 -0.000 0.000 0.357 102 L C -1.120 175.851 176.870 0.168 0.000 1.003 102 L CA 1.337 56.249 54.840 0.121 0.000 1.222 102 L CB -1.337 40.596 42.059 -0.210 0.000 0.017 102 L HN 0.613 nan 8.230 nan 0.000 0.108 103 Y N -0.567 119.899 120.300 0.278 0.000 2.513 103 Y HA 0.291 4.841 4.550 -0.000 0.000 0.340 103 Y C 0.716 176.820 175.900 0.340 0.000 1.055 103 Y CA -0.289 58.017 58.100 0.343 0.000 1.020 103 Y CB 1.887 40.502 38.460 0.258 0.000 1.301 103 Y HN 0.708 nan 8.280 nan 0.000 0.453 104 E N 1.552 122.059 120.200 0.512 0.000 2.110 104 E HA 0.062 4.412 4.350 -0.000 0.000 0.220 104 E C -0.146 176.626 176.600 0.288 0.000 0.893 104 E CA 0.103 56.742 56.400 0.399 0.000 1.027 104 E CB 0.200 30.085 29.700 0.308 0.000 1.017 104 E HN 0.571 nan 8.360 nan 0.000 0.522 105 M N 2.884 122.618 119.600 0.224 0.000 2.628 105 M HA -0.036 4.444 4.480 -0.000 0.000 0.326 105 M C -0.131 176.262 176.300 0.156 0.000 1.613 105 M CA 0.079 55.475 55.300 0.160 0.000 1.387 105 M CB 0.268 32.937 32.600 0.115 0.000 1.761 105 M HN 0.271 nan 8.290 nan 0.000 0.459 106 D N 2.891 123.375 120.400 0.140 0.000 2.605 106 D HA -0.297 4.343 4.640 -0.000 0.000 0.219 106 D C 1.606 177.906 176.300 0.001 0.000 1.132 106 D CA 1.770 55.819 54.000 0.082 0.000 0.968 106 D CB -0.900 39.944 40.800 0.074 0.000 1.330 106 D HN 0.715 nan 8.370 nan 0.000 0.512 107 G N 0.305 109.105 108.800 -0.001 0.000 4.011 107 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.348 107 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.348 107 G C 0.817 175.667 174.900 -0.084 0.000 1.310 107 G CA 2.455 47.539 45.100 -0.026 0.000 1.056 107 G HN 1.235 nan 8.290 nan 0.000 0.728 108 V N -0.623 119.208 119.914 -0.139 0.000 2.737 108 V HA 0.524 4.644 4.120 -0.000 0.000 0.320 108 V C -0.367 175.476 176.094 -0.418 0.000 1.174 108 V CA -0.223 61.950 62.300 -0.211 0.000 1.355 108 V CB 0.519 32.253 31.823 -0.148 0.000 1.558 108 V HN 0.551 nan 8.190 nan 0.000 0.618 109 P HA -0.278 nan 4.420 nan 0.000 0.203 109 P C 1.413 177.981 177.300 -1.221 0.000 0.967 109 P CA 1.931 64.483 63.100 -0.913 0.000 0.946 109 P CB 0.417 31.727 31.700 -0.649 0.000 0.690 110 E N 0.127 119.386 120.200 -1.569 0.000 2.136 110 E HA -0.272 4.078 4.350 -0.000 0.000 0.202 110 E C 1.916 178.236 176.600 -0.467 0.000 1.019 110 E CA 1.660 57.385 56.400 -1.125 0.000 0.819 110 E CB -0.266 29.130 29.700 -0.507 0.000 0.739 110 E HN 0.297 nan 8.360 nan 0.000 0.458 111 E N 0.767 120.745 120.200 -0.370 0.000 2.019 111 E HA -0.243 4.107 4.350 -0.000 0.000 0.208 111 E C 2.238 178.754 176.600 -0.140 0.000 1.030 111 E CA 1.819 58.102 56.400 -0.194 0.000 0.856 111 E CB -0.420 29.180 29.700 -0.166 0.000 0.781 111 E HN 0.252 nan 8.360 nan 0.000 0.471 112 L N 0.442 121.555 121.223 -0.185 0.000 1.991 112 L HA -0.359 3.981 4.340 -0.000 0.000 0.221 112 L C 2.566 179.466 176.870 0.049 0.000 1.079 112 L CA 1.482 56.286 54.840 -0.059 0.000 0.778 112 L CB -0.751 41.270 42.059 -0.063 0.000 0.893 112 L HN 0.290 nan 8.230 nan 0.000 0.437 113 A N -0.530 122.309 122.820 0.032 0.000 1.954 113 A HA -0.329 3.991 4.320 -0.000 0.000 0.222 113 A C 2.421 180.138 177.584 0.222 0.000 1.199 113 A CA 2.467 54.615 52.037 0.186 0.000 0.657 113 A CB -0.731 18.392 19.000 0.206 0.000 0.823 113 A HN 0.461 nan 8.150 nan 0.000 0.463 114 R N -0.797 119.802 120.500 0.166 0.000 2.066 114 R HA -0.078 4.262 4.340 -0.000 0.000 0.224 114 R C 1.778 178.318 176.300 0.401 0.000 1.122 114 R CA 1.364 57.655 56.100 0.318 0.000 0.974 114 R CB -0.262 30.113 30.300 0.126 0.000 0.871 114 R HN 0.464 nan 8.270 nan 0.000 0.435 115 E N -0.034 120.273 120.200 0.179 0.000 2.393 115 E HA -0.130 4.220 4.350 -0.000 0.000 0.201 115 E C -0.025 176.618 176.600 0.071 0.000 1.025 115 E CA 1.260 57.724 56.400 0.106 0.000 0.856 115 E CB 0.162 29.895 29.700 0.054 0.000 0.771 115 E HN 0.401 nan 8.360 nan 0.000 0.526 116 A N -0.638 122.251 122.820 0.115 0.000 3.339 116 A HA 0.277 4.597 4.320 -0.000 0.000 0.219 116 A C 0.319 177.954 177.584 0.086 0.000 0.974 116 A CA -0.573 51.488 52.037 0.039 0.000 1.050 116 A CB -0.788 18.247 19.000 0.058 0.000 1.271 116 A HN 0.267 nan 8.150 nan 0.000 0.565 117 F N -0.719 119.260 119.950 0.049 0.000 2.622 117 F HA 0.334 4.861 4.527 -0.000 0.000 0.288 117 F C 1.542 177.368 175.800 0.044 0.000 1.120 117 F CA 0.686 58.719 58.000 0.056 0.000 1.423 117 F CB 0.013 39.049 39.000 0.060 0.000 1.127 117 F HN 0.161 nan 8.300 nan 0.000 0.588 118 K N 1.112 121.023 120.400 -0.814 0.000 2.152 118 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 118 K C 1.869 178.370 176.600 -0.165 0.000 1.048 118 K CA 1.224 57.211 56.287 -0.500 0.000 0.933 118 K CB -0.216 31.934 32.500 -0.583 0.000 0.721 118 K HN 0.270 nan 8.250 nan 0.000 0.447 119 L N 0.970 122.119 121.223 -0.124 0.000 2.081 119 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 119 L C 1.174 178.039 176.870 -0.008 0.000 1.080 119 L CA 1.462 56.271 54.840 -0.052 0.000 0.754 119 L CB -1.756 40.285 42.059 -0.030 0.000 0.893 119 L HN 0.226 nan 8.230 nan 0.000 0.433 120 A N -0.909 121.929 122.820 0.030 0.000 2.425 120 A HA 0.453 4.773 4.320 -0.000 0.000 0.249 120 A C 1.429 179.051 177.584 0.063 0.000 1.084 120 A CA 0.450 52.525 52.037 0.063 0.000 0.781 120 A CB 0.612 19.678 19.000 0.110 0.000 1.019 120 A HN 0.310 nan 8.150 nan 0.000 0.490 121 A N 2.335 125.189 122.820 0.055 0.000 1.897 121 A HA 0.390 4.710 4.320 -0.000 0.000 0.215 121 A C 1.540 179.169 177.584 0.076 0.000 1.181 121 A CA 1.565 53.631 52.037 0.050 0.000 0.620 121 A CB -0.715 18.304 19.000 0.031 0.000 0.821 121 A HN 1.675 nan 8.150 nan 0.000 0.443 122 A N -0.444 122.433 122.820 0.094 0.000 2.246 122 A HA 0.543 4.863 4.320 -0.000 0.000 0.291 122 A C 0.291 177.944 177.584 0.115 0.000 1.103 122 A CA -0.457 51.640 52.037 0.100 0.000 0.844 122 A CB 0.335 19.396 19.000 0.102 0.000 1.136 122 A HN 0.310 nan 8.150 nan 0.000 0.500 123 K N -0.598 119.861 120.400 0.098 0.000 2.110 123 K HA 0.552 4.872 4.320 -0.000 0.000 0.263 123 K C -1.687 174.957 176.600 0.074 0.000 0.975 123 K CA -0.400 55.944 56.287 0.095 0.000 0.895 123 K CB 1.129 33.667 32.500 0.065 0.000 1.060 123 K HN 0.505 nan 8.250 nan 0.000 0.448 124 L N 1.195 122.451 121.223 0.055 0.000 2.516 124 L HA 0.482 4.822 4.340 -0.000 0.000 0.267 124 L C -2.520 174.339 176.870 -0.020 0.000 0.957 124 L CA -2.096 52.767 54.840 0.038 0.000 0.860 124 L CB 0.961 43.072 42.059 0.087 0.000 1.265 124 L HN 0.435 nan 8.230 nan 0.000 0.403 125 P HA 0.262 nan 4.420 nan 0.000 0.273 125 P C 1.290 178.588 177.300 -0.005 0.000 1.250 125 P CA -0.502 62.578 63.100 -0.033 0.000 0.793 125 P CB 1.161 32.849 31.700 -0.021 0.000 1.011 126 I N -3.691 116.881 120.570 0.003 0.000 2.315 126 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 126 I C 0.794 177.002 176.117 0.152 0.000 1.125 126 I CA 0.969 62.329 61.300 0.100 0.000 1.392 126 I CB -0.637 37.421 38.000 0.097 0.000 1.065 126 I HN 0.302 nan 8.210 nan 0.000 0.424 127 K N 1.864 122.265 120.400 0.002 0.000 7.265 127 K HA -0.164 4.156 4.320 -0.000 0.000 0.656 127 K C 0.739 177.150 176.600 -0.315 0.000 2.578 127 K CA 1.005 57.205 56.287 -0.146 0.000 1.945 127 K CB -0.474 31.921 32.500 -0.174 0.000 2.193 127 K HN 0.718 nan 8.250 nan 0.000 0.248 128 T N 0.752 115.144 114.554 -0.271 0.000 2.558 128 T HA 0.075 4.425 4.350 -0.000 0.000 0.247 128 T C 1.130 175.550 174.700 -0.466 0.000 1.146 128 T CA 1.642 63.591 62.100 -0.251 0.000 1.289 128 T CB -0.147 68.637 68.868 -0.140 0.000 0.905 128 T HN 1.048 nan 8.240 nan 0.000 0.397 129 T N -0.793 113.554 114.554 -0.345 0.000 2.800 129 T HA 0.330 4.680 4.350 -0.000 0.000 0.327 129 T C -2.187 172.464 174.700 -0.083 0.000 1.838 129 T CA -0.806 61.131 62.100 -0.271 0.000 1.024 129 T CB 0.269 69.080 68.868 -0.095 0.000 1.755 129 T HN 0.453 nan 8.240 nan 0.000 0.507 130 F N 4.382 124.255 119.950 -0.129 0.000 2.504 130 F HA 0.594 5.121 4.527 -0.000 0.000 0.365 130 F C -0.364 175.392 175.800 -0.072 0.000 1.140 130 F CA -0.124 57.816 58.000 -0.100 0.000 1.077 130 F CB -0.472 38.482 39.000 -0.077 0.000 1.106 130 F HN 0.470 nan 8.300 nan 0.000 0.578 131 V N 5.584 125.281 119.914 -0.362 0.000 2.950 131 V HA 0.263 4.383 4.120 -0.000 0.000 0.295 131 V C -0.337 175.590 176.094 -0.277 0.000 1.297 131 V CA -0.218 61.825 62.300 -0.429 0.000 0.962 131 V CB 2.219 33.897 31.823 -0.242 0.000 1.081 131 V HN 0.751 nan 8.190 nan 0.000 0.432 132 T N 6.087 120.474 114.554 -0.277 0.000 3.240 132 T HA 0.442 4.792 4.350 -0.000 0.000 0.248 132 T C -0.060 174.564 174.700 -0.126 0.000 0.929 132 T CA 0.277 62.281 62.100 -0.161 0.000 0.939 132 T CB -0.732 68.052 68.868 -0.139 0.000 1.114 132 T HN 0.761 nan 8.240 nan 0.000 0.558 133 K N -0.380 119.944 120.400 -0.126 0.000 2.315 133 K HA 0.505 4.825 4.320 -0.000 0.000 0.264 133 K C -1.089 175.461 176.600 -0.085 0.000 0.928 133 K CA -0.465 55.766 56.287 -0.093 0.000 0.768 133 K CB 1.430 33.873 32.500 -0.095 0.000 1.477 133 K HN 0.210 nan 8.250 nan 0.000 0.363 134 T N -0.451 114.063 114.554 -0.066 0.000 2.590 134 T HA 0.585 4.935 4.350 -0.000 0.000 0.282 134 T C -1.209 173.466 174.700 -0.042 0.000 0.989 134 T CA -0.572 61.495 62.100 -0.056 0.000 1.091 134 T CB 1.429 70.271 68.868 -0.045 0.000 1.460 134 T HN 0.294 nan 8.240 nan 0.000 0.499 135 V N 0.993 120.889 119.914 -0.030 0.000 2.932 135 V HA 0.634 4.754 4.120 -0.000 0.000 0.307 135 V C -0.057 176.031 176.094 -0.010 0.000 1.147 135 V CA -0.942 61.350 62.300 -0.015 0.000 0.951 135 V CB 1.576 33.398 31.823 -0.001 0.000 1.031 135 V HN 1.109 nan 8.190 nan 0.000 0.426 136 M N 0.000 119.597 119.600 -0.006 0.000 2.572 136 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 136 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 136 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411