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 2qox_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 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 L N 4.780 126.021 121.223 0.030 0.000 2.513 2 L HA 0.414 4.754 4.340 -0.000 0.000 0.256 2 L C -1.030 175.777 176.870 -0.105 0.000 1.163 2 L CA 0.310 55.163 54.840 0.022 0.000 0.895 2 L CB 0.973 43.069 42.059 0.063 0.000 1.076 2 L HN 0.759 nan 8.230 nan 0.000 0.491 3 Q N 1.742 121.415 119.800 -0.212 0.000 2.738 3 Q HA 0.796 5.136 4.340 -0.000 0.000 0.301 3 Q C -2.847 172.845 176.000 -0.514 0.000 0.901 3 Q CA -1.788 53.702 55.803 -0.523 0.000 0.756 3 Q CB 0.899 29.321 28.738 -0.527 0.000 1.463 3 Q HN 0.121 nan 8.270 nan 0.000 0.432 4 P HA 0.103 nan 4.420 nan 0.000 0.269 4 P C -0.274 176.846 177.300 -0.300 0.000 1.215 4 P CA -0.379 62.464 63.100 -0.427 0.000 0.780 4 P CB 0.591 31.948 31.700 -0.572 0.000 0.898 5 K N 1.113 121.426 120.400 -0.145 0.000 2.352 5 K HA 0.138 4.458 4.320 -0.000 0.000 0.194 5 K C 0.335 176.879 176.600 -0.093 0.000 1.038 5 K CA 0.508 56.737 56.287 -0.097 0.000 1.023 5 K CB 0.395 32.869 32.500 -0.044 0.000 0.840 5 K HN 0.369 nan 8.250 nan 0.000 0.519 6 R N 0.979 121.409 120.500 -0.116 0.000 2.879 6 R HA 0.056 4.396 4.340 -0.000 0.000 0.291 6 R C -1.425 174.804 176.300 -0.119 0.000 1.246 6 R CA 0.027 56.070 56.100 -0.095 0.000 1.083 6 R CB 0.680 30.939 30.300 -0.069 0.000 1.274 6 R HN 0.008 nan 8.270 nan 0.000 0.393 7 T N 0.436 114.922 114.554 -0.113 0.000 2.799 7 T HA 0.189 4.539 4.350 -0.000 0.000 0.286 7 T C 1.111 175.719 174.700 -0.154 0.000 0.973 7 T CA -0.834 61.201 62.100 -0.109 0.000 1.035 7 T CB 2.093 70.950 68.868 -0.019 0.000 0.932 7 T HN 0.482 nan 8.240 nan 0.000 0.469 8 K N 1.490 121.702 120.400 -0.313 0.000 2.113 8 K HA -0.001 4.319 4.320 -0.000 0.000 0.208 8 K C -0.445 175.702 176.600 -0.756 0.000 1.047 8 K CA 1.340 57.232 56.287 -0.658 0.000 0.928 8 K CB -0.268 31.590 32.500 -1.070 0.000 0.716 8 K HN 0.693 nan 8.250 nan 0.000 0.446 9 F N -0.275 119.697 119.950 0.036 0.000 2.529 9 F HA 0.445 4.972 4.527 -0.000 0.000 0.320 9 F C 0.943 176.787 175.800 0.073 0.000 1.118 9 F CA -1.204 56.818 58.000 0.037 0.000 0.915 9 F CB 1.549 40.556 39.000 0.012 0.000 1.161 9 F HN -0.329 nan 8.300 nan 0.000 0.445 10 R N 1.447 122.086 120.500 0.232 0.000 2.094 10 R HA -0.089 4.251 4.340 -0.000 0.000 0.239 10 R C 0.031 176.423 176.300 0.153 0.000 1.137 10 R CA 1.438 57.644 56.100 0.177 0.000 0.943 10 R CB -0.149 30.218 30.300 0.112 0.000 0.850 10 R HN 0.639 nan 8.270 nan 0.000 0.433 11 K N -0.550 119.917 120.400 0.112 0.000 2.281 11 K HA 0.471 4.791 4.320 -0.000 0.000 0.242 11 K C -0.412 176.220 176.600 0.054 0.000 0.971 11 K CA -0.515 55.799 56.287 0.044 0.000 0.834 11 K CB 2.393 34.894 32.500 0.002 0.000 1.181 11 K HN -0.107 nan 8.250 nan 0.000 0.435 12 M N 0.670 120.287 119.600 0.029 0.000 2.550 12 M HA 0.291 4.771 4.480 -0.000 0.000 0.292 12 M C -0.614 175.721 176.300 0.058 0.000 1.221 12 M CA -0.569 54.738 55.300 0.013 0.000 0.873 12 M CB 1.916 34.561 32.600 0.074 0.000 1.727 12 M HN 0.672 nan 8.290 nan 0.000 0.459 13 H N 0.765 119.836 119.070 0.001 0.000 2.540 13 H HA -0.031 4.525 4.556 -0.000 0.000 0.383 13 H C 0.615 175.939 175.328 -0.007 0.000 1.859 13 H CA 0.351 56.392 56.048 -0.010 0.000 1.451 13 H CB 0.676 30.433 29.762 -0.009 0.000 1.584 13 H HN 0.580 nan 8.280 nan 0.000 0.575 14 K N 0.148 120.620 120.400 0.120 0.000 1.967 14 K HA 0.010 4.330 4.320 -0.000 0.000 0.212 14 K C 0.312 176.951 176.600 0.064 0.000 1.044 14 K CA 1.161 57.479 56.287 0.051 0.000 0.942 14 K CB -0.334 32.171 32.500 0.008 0.000 0.726 14 K HN 0.866 nan 8.250 nan 0.000 0.440 15 G N 0.100 108.939 108.800 0.064 0.000 2.712 15 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 15 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 15 G C -1.343 173.584 174.900 0.045 0.000 1.321 15 G CA -0.274 44.863 45.100 0.063 0.000 0.813 15 G HN 0.409 nan 8.290 nan 0.000 0.599 16 R N 0.305 120.830 120.500 0.042 0.000 2.668 16 R HA 0.378 4.718 4.340 -0.000 0.000 0.272 16 R C -0.170 176.152 176.300 0.035 0.000 1.019 16 R CA -1.034 55.086 56.100 0.034 0.000 0.894 16 R CB 1.685 32.000 30.300 0.025 0.000 1.228 16 R HN 0.644 nan 8.270 nan 0.000 0.460 17 N N 0.773 119.493 118.700 0.033 0.000 2.493 17 N HA 0.283 5.023 4.740 -0.000 0.000 0.275 17 N C 0.166 175.692 175.510 0.026 0.000 1.186 17 N CA -0.561 52.508 53.050 0.032 0.000 0.978 17 N CB 0.914 39.421 38.487 0.033 0.000 1.184 17 N HN 0.204 nan 8.380 nan 0.000 0.487 18 R N 0.640 121.155 120.500 0.025 0.000 2.566 18 R HA 0.240 4.580 4.340 -0.000 0.000 0.388 18 R C 0.501 176.812 176.300 0.018 0.000 0.989 18 R CA -0.321 55.791 56.100 0.020 0.000 1.164 18 R CB 0.114 30.425 30.300 0.019 0.000 1.459 18 R HN 0.943 nan 8.270 nan 0.000 0.553 19 G N 1.782 110.594 108.800 0.021 0.000 2.804 19 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.230 19 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.230 19 G C -0.535 174.375 174.900 0.016 0.000 1.386 19 G CA -0.497 44.614 45.100 0.019 0.000 0.875 19 G HN 0.159 nan 8.290 nan 0.000 0.557 20 L N -2.473 118.758 121.223 0.013 0.000 3.244 20 L HA 0.011 4.351 4.340 -0.000 0.000 0.589 20 L C 1.446 178.322 176.870 0.009 0.000 1.005 20 L CA 1.089 55.935 54.840 0.009 0.000 1.258 20 L CB -2.612 39.451 42.059 0.006 0.000 1.311 20 L HN 2.391 nan 8.230 nan 0.000 0.677 21 A N 3.843 126.668 122.820 0.008 0.000 2.256 21 A HA 0.515 4.835 4.320 -0.000 0.000 0.276 21 A C 1.196 178.780 177.584 0.000 0.000 1.259 21 A CA 0.295 52.337 52.037 0.008 0.000 0.813 21 A CB 0.359 19.363 19.000 0.008 0.000 1.200 21 A HN 0.737 nan 8.150 nan 0.000 0.506 22 Q N -0.828 118.971 119.800 -0.002 0.000 2.481 22 Q HA 0.106 4.446 4.340 -0.000 0.000 0.219 22 Q C 1.365 177.352 176.000 -0.022 0.000 0.920 22 Q CA 1.062 56.859 55.803 -0.010 0.000 0.915 22 Q CB -0.459 28.275 28.738 -0.008 0.000 1.057 22 Q HN 0.845 nan 8.270 nan 0.000 0.581 23 G N 2.079 110.867 108.800 -0.021 0.000 3.102 23 G HA2 0.196 4.156 3.960 -0.000 0.000 0.264 23 G HA3 0.196 4.156 3.960 -0.000 0.000 0.264 23 G C 0.489 175.366 174.900 -0.038 0.000 0.788 23 G CA 0.107 45.186 45.100 -0.035 0.000 2.029 23 G HN 0.095 nan 8.290 nan 0.000 0.608 24 T N 1.551 116.080 114.554 -0.040 0.000 2.571 24 T HA -0.109 4.241 4.350 -0.000 0.000 0.225 24 T C 1.238 175.904 174.700 -0.056 0.000 1.319 24 T CA 0.990 63.066 62.100 -0.040 0.000 1.602 24 T CB -0.214 68.632 68.868 -0.037 0.000 0.979 24 T HN 0.647 nan 8.240 nan 0.000 0.379 25 D N 2.863 123.224 120.400 -0.065 0.000 2.419 25 D HA 0.146 4.786 4.640 -0.000 0.000 0.236 25 D C 0.763 177.002 176.300 -0.102 0.000 1.165 25 D CA -0.321 53.631 54.000 -0.081 0.000 0.882 25 D CB 0.445 41.198 40.800 -0.079 0.000 1.201 25 D HN 0.375 nan 8.370 nan 0.000 0.443 26 V N -0.971 118.874 119.914 -0.115 0.000 3.139 26 V HA 0.222 4.342 4.120 -0.000 0.000 0.307 26 V C 0.341 176.319 176.094 -0.193 0.000 1.095 26 V CA -0.192 62.027 62.300 -0.135 0.000 1.160 26 V CB 0.996 32.737 31.823 -0.137 0.000 1.003 26 V HN 0.606 nan 8.190 nan 0.000 0.489 27 S N 2.815 118.353 115.700 -0.271 0.000 2.828 27 S HA 0.563 5.033 4.470 -0.000 0.000 0.240 27 S C -0.502 173.591 174.600 -0.844 0.000 0.912 27 S CA -0.152 57.767 58.200 -0.468 0.000 1.100 27 S CB -0.091 62.818 63.200 -0.485 0.000 1.271 27 S HN 0.802 nan 8.310 nan 0.000 0.476 28 F N -0.240 119.403 119.950 -0.512 0.000 1.759 28 F HA 0.335 4.862 4.527 0.000 0.000 0.239 28 F C 1.828 177.200 175.800 -0.714 0.000 1.234 28 F CA 0.400 57.870 58.000 -0.882 0.000 1.313 28 F CB -0.473 37.468 39.000 -1.764 0.000 1.912 28 F HN 0.304 nan 8.300 nan 0.000 0.254 29 G N -0.283 108.331 108.800 -0.310 0.000 2.964 29 G HA2 0.360 4.320 3.960 -0.000 0.000 0.191 29 G HA3 0.360 4.320 3.960 -0.000 0.000 0.191 29 G C 0.891 175.695 174.900 -0.161 0.000 1.978 29 G CA 1.127 46.254 45.100 0.045 0.000 0.861 29 G HN 0.491 nan 8.290 nan 0.000 0.584 30 S N -2.306 113.200 115.700 -0.324 0.000 2.221 30 S HA 0.370 4.840 4.470 -0.000 0.000 0.264 30 S C 0.234 174.528 174.600 -0.510 0.000 0.971 30 S CA -0.389 57.479 58.200 -0.554 0.000 1.397 30 S CB -0.014 62.625 63.200 -0.935 0.000 1.050 30 S HN 0.283 nan 8.310 nan 0.000 0.507 31 F N 1.001 120.939 119.950 -0.020 0.000 2.979 31 F HA 0.905 5.432 4.527 -0.000 0.000 0.370 31 F C 1.427 177.000 175.800 -0.379 0.000 1.320 31 F CA -0.380 57.443 58.000 -0.296 0.000 1.095 31 F CB 0.632 39.641 39.000 0.015 0.000 1.553 31 F HN 0.437 nan 8.300 nan 0.000 0.493 32 G N -0.029 108.333 108.800 -0.730 0.000 2.061 32 G HA2 0.179 4.139 3.960 -0.000 0.000 0.059 32 G HA3 0.179 4.139 3.960 -0.000 0.000 0.059 32 G C -1.837 172.526 174.900 -0.895 0.000 1.013 32 G CA -0.677 43.858 45.100 -0.942 0.000 1.185 32 G HN 0.577 nan 8.290 nan 0.000 0.410 33 L N -0.131 120.915 121.223 -0.295 0.000 2.643 33 L HA 0.580 4.920 4.340 -0.000 0.000 0.256 33 L C -1.407 175.444 176.870 -0.031 0.000 0.931 33 L CA -0.887 53.898 54.840 -0.092 0.000 0.895 33 L CB 2.526 44.647 42.059 0.102 0.000 1.430 33 L HN 0.545 nan 8.230 nan 0.000 0.419 34 K N 0.930 121.323 120.400 -0.011 0.000 2.206 34 K HA 0.669 4.989 4.320 -0.000 0.000 0.264 34 K C 0.567 177.184 176.600 0.028 0.000 0.967 34 K CA 0.343 56.628 56.287 -0.003 0.000 0.844 34 K CB 1.929 34.421 32.500 -0.014 0.000 1.099 34 K HN 0.594 nan 8.250 nan 0.000 0.441 35 A N 2.863 125.699 122.820 0.027 0.000 1.870 35 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 35 A C 1.293 178.900 177.584 0.038 0.000 1.224 35 A CA 2.864 54.923 52.037 0.038 0.000 0.650 35 A CB -0.780 18.238 19.000 0.029 0.000 0.836 35 A HN 0.880 nan 8.150 nan 0.000 0.454 36 V N -3.451 116.480 119.914 0.029 0.000 0.473 36 V HA -0.305 3.815 4.120 -0.000 0.000 0.092 36 V C 1.527 177.638 176.094 0.028 0.000 2.433 36 V CA 2.221 64.538 62.300 0.028 0.000 3.661 36 V CB -2.031 29.813 31.823 0.036 0.000 0.941 36 V HN 1.403 nan 8.190 nan 0.000 0.987 37 G N -0.657 108.163 108.800 0.032 0.000 2.857 37 G HA2 0.739 4.699 3.960 -0.000 0.000 0.217 37 G HA3 0.739 4.699 3.960 -0.000 0.000 0.217 37 G C -0.399 174.519 174.900 0.030 0.000 1.357 37 G CA -0.167 44.950 45.100 0.030 0.000 1.033 37 G HN 0.469 nan 8.290 nan 0.000 0.571 38 R N -2.222 118.296 120.500 0.029 0.000 3.228 38 R HA 0.711 5.051 4.340 -0.000 0.000 0.229 38 R C 0.306 176.626 176.300 0.033 0.000 1.583 38 R CA 0.300 56.419 56.100 0.030 0.000 1.035 38 R CB 1.358 31.674 30.300 0.027 0.000 1.696 38 R HN 1.208 nan 8.270 nan 0.000 0.523 39 G N 0.108 108.929 108.800 0.034 0.000 2.416 39 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.203 39 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.203 39 G C -1.546 173.379 174.900 0.043 0.000 1.227 39 G CA -0.421 44.701 45.100 0.036 0.000 1.041 39 G HN 0.680 nan 8.290 nan 0.000 0.546 40 R N -1.355 119.171 120.500 0.042 0.000 2.710 40 R HA 0.742 5.082 4.340 -0.000 0.000 0.270 40 R C -1.195 175.126 176.300 0.036 0.000 1.021 40 R CA -1.152 54.978 56.100 0.050 0.000 0.889 40 R CB 1.281 31.621 30.300 0.066 0.000 1.243 40 R HN 0.555 nan 8.270 nan 0.000 0.464 41 L N 1.545 122.794 121.223 0.042 0.000 2.265 41 L HA 0.344 4.684 4.340 -0.000 0.000 0.289 41 L C 0.389 177.259 176.870 0.000 0.000 1.033 41 L CA -0.808 54.049 54.840 0.029 0.000 0.814 41 L CB 2.043 44.131 42.059 0.049 0.000 1.203 41 L HN 0.836 nan 8.230 nan 0.000 0.423 42 T N 1.586 116.099 114.554 -0.069 0.000 3.427 42 T HA 0.015 4.365 4.350 -0.000 0.000 0.256 42 T C 1.522 176.177 174.700 -0.075 0.000 1.172 42 T CA 0.669 62.657 62.100 -0.187 0.000 1.018 42 T CB -0.155 68.541 68.868 -0.286 0.000 0.981 42 T HN 0.866 nan 8.240 nan 0.000 0.555 43 A N 2.319 125.146 122.820 0.010 0.000 1.271 43 A HA -0.459 3.861 4.320 -0.000 0.000 0.306 43 A C 1.827 179.439 177.584 0.046 0.000 1.266 43 A CA 2.536 54.600 52.037 0.046 0.000 1.093 43 A CB -1.831 17.218 19.000 0.081 0.000 1.471 43 A HN 0.582 nan 8.150 nan 0.000 0.723 44 R N 0.906 121.424 120.500 0.031 0.000 2.133 44 R HA -0.298 4.042 4.340 -0.000 0.000 0.247 44 R C 2.435 178.753 176.300 0.030 0.000 1.151 44 R CA 2.682 58.801 56.100 0.031 0.000 0.971 44 R CB -0.544 29.765 30.300 0.014 0.000 0.866 44 R HN 0.936 nan 8.270 nan 0.000 0.447 45 Q N 0.758 120.565 119.800 0.013 0.000 2.123 45 Q HA -0.145 4.195 4.340 -0.000 0.000 0.199 45 Q C 2.313 178.360 176.000 0.079 0.000 0.966 45 Q CA 1.671 57.490 55.803 0.028 0.000 0.845 45 Q CB -0.669 28.072 28.738 0.004 0.000 0.907 45 Q HN 0.693 nan 8.270 nan 0.000 0.439 46 I N -1.026 119.604 120.570 0.101 0.000 2.439 46 I HA -0.110 4.060 4.170 -0.000 0.000 0.251 46 I C 2.296 178.542 176.117 0.215 0.000 1.139 46 I CA 1.375 62.786 61.300 0.185 0.000 1.438 46 I CB -0.180 37.905 38.000 0.141 0.000 1.085 46 I HN 0.108 nan 8.210 nan 0.000 0.427 47 E N 1.727 122.009 120.200 0.137 0.000 2.150 47 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 47 E C 2.235 178.895 176.600 0.099 0.000 0.985 47 E CA 1.315 57.788 56.400 0.122 0.000 0.814 47 E CB 0.056 29.806 29.700 0.084 0.000 0.752 47 E HN 0.681 nan 8.360 nan 0.000 0.466 48 A N 1.184 124.052 122.820 0.080 0.000 1.873 48 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 48 A C 2.428 180.037 177.584 0.041 0.000 1.186 48 A CA 1.838 53.905 52.037 0.049 0.000 0.616 48 A CB -0.639 18.383 19.000 0.037 0.000 0.823 48 A HN 0.310 nan 8.150 nan 0.000 0.442 49 A N 0.202 123.062 122.820 0.068 0.000 1.883 49 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 49 A C 2.275 179.816 177.584 -0.071 0.000 1.186 49 A CA 1.976 54.017 52.037 0.007 0.000 0.624 49 A CB -0.630 18.412 19.000 0.070 0.000 0.822 49 A HN 0.613 nan 8.150 nan 0.000 0.444 50 R N -0.324 120.207 120.500 0.052 0.000 2.094 50 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 50 R C 2.329 178.624 176.300 -0.008 0.000 1.137 50 R CA 1.899 58.039 56.100 0.066 0.000 0.943 50 R CB -0.423 30.013 30.300 0.227 0.000 0.850 50 R HN 0.549 nan 8.270 nan 0.000 0.433 51 R N 0.101 120.607 120.500 0.010 0.000 2.127 51 R HA -0.145 4.195 4.340 -0.000 0.000 0.228 51 R C 2.487 178.762 176.300 -0.042 0.000 1.125 51 R CA 1.786 57.880 56.100 -0.011 0.000 0.904 51 R CB -0.754 29.547 30.300 0.002 0.000 0.831 51 R HN 0.396 nan 8.270 nan 0.000 0.431 52 A N 1.363 124.156 122.820 -0.045 0.000 1.971 52 A HA -0.303 4.017 4.320 -0.000 0.000 0.222 52 A C 2.188 179.712 177.584 -0.099 0.000 1.182 52 A CA 2.090 54.090 52.037 -0.061 0.000 0.649 52 A CB -0.679 18.289 19.000 -0.054 0.000 0.818 52 A HN 0.488 nan 8.150 nan 0.000 0.458 53 M N -0.612 118.906 119.600 -0.136 0.000 2.115 53 M HA -0.193 4.287 4.480 -0.000 0.000 0.258 53 M C 2.130 178.329 176.300 -0.168 0.000 1.071 53 M CA 2.697 57.873 55.300 -0.208 0.000 1.100 53 M CB -0.571 31.863 32.600 -0.275 0.000 1.292 53 M HN 0.418 nan 8.290 nan 0.000 0.415 54 T N 0.184 114.667 114.554 -0.117 0.000 2.788 54 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 54 T C 1.558 176.211 174.700 -0.078 0.000 1.044 54 T CA 1.039 63.086 62.100 -0.090 0.000 1.139 54 T CB -0.464 68.367 68.868 -0.061 0.000 0.867 54 T HN 0.384 nan 8.240 nan 0.000 0.454 55 R N 1.205 121.664 120.500 -0.069 0.000 4.160 55 R HA 0.278 4.618 4.340 -0.000 0.000 0.216 55 R C 0.621 176.882 176.300 -0.066 0.000 2.009 55 R CA 0.406 56.472 56.100 -0.057 0.000 1.664 55 R CB -0.663 29.610 30.300 -0.045 0.000 1.216 55 R HN 0.442 nan 8.270 nan 0.000 0.648 56 A N -1.120 121.653 122.820 -0.080 0.000 1.784 56 A HA 0.027 4.347 4.320 -0.000 0.000 0.185 56 A C 1.021 178.554 177.584 -0.085 0.000 1.964 56 A CA -0.205 51.781 52.037 -0.086 0.000 1.540 56 A CB 0.318 19.251 19.000 -0.112 0.000 1.588 56 A HN 0.155 nan 8.150 nan 0.000 0.320 57 V N 1.207 121.063 119.914 -0.097 0.000 3.592 57 V HA -0.038 4.082 4.120 -0.000 0.000 0.272 57 V C 1.353 177.414 176.094 -0.055 0.000 1.228 57 V CA 1.759 64.011 62.300 -0.081 0.000 1.173 57 V CB -1.102 30.665 31.823 -0.093 0.000 0.873 57 V HN 0.666 nan 8.190 nan 0.000 0.476 58 K N -0.115 120.254 120.400 -0.052 0.000 9.641 58 K HA -0.343 3.977 4.320 -0.000 0.000 0.509 58 K C 1.700 178.277 176.600 -0.039 0.000 0.371 58 K CA 2.474 58.737 56.287 -0.040 0.000 1.955 58 K CB -0.961 31.521 32.500 -0.031 0.000 0.718 58 K HN 0.494 nan 8.250 nan 0.000 1.078 59 R N 0.098 120.574 120.500 -0.039 0.000 1.701 59 R HA -0.020 4.320 4.340 -0.000 0.000 0.046 59 R C -0.803 175.473 176.300 -0.040 0.000 0.798 59 R CA 0.585 56.660 56.100 -0.041 0.000 3.096 59 R CB -0.316 29.963 30.300 -0.034 0.000 0.928 59 R HN 0.426 nan 8.270 nan 0.000 0.548 60 Q N 2.298 122.081 119.800 -0.028 0.000 2.523 60 Q HA 0.368 4.708 4.340 -0.000 0.000 0.283 60 Q C 0.637 176.626 176.000 -0.019 0.000 1.140 60 Q CA 1.201 56.994 55.803 -0.017 0.000 0.981 60 Q CB 0.092 28.828 28.738 -0.002 0.000 1.310 60 Q HN 0.471 nan 8.270 nan 0.000 0.483 61 G N 0.494 109.290 108.800 -0.008 0.000 2.806 61 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.236 61 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.236 61 G C -0.896 173.959 174.900 -0.074 0.000 1.387 61 G CA 0.170 45.265 45.100 -0.007 0.000 0.884 61 G HN 0.709 nan 8.290 nan 0.000 0.560 62 K N -0.845 119.479 120.400 -0.126 0.000 2.385 62 K HA 0.726 5.046 4.320 -0.000 0.000 0.248 62 K C -0.506 175.866 176.600 -0.380 0.000 0.955 62 K CA -1.080 55.011 56.287 -0.327 0.000 0.816 62 K CB 1.193 33.385 32.500 -0.513 0.000 1.250 62 K HN 0.617 nan 8.250 nan 0.000 0.434 63 I N -0.106 120.186 120.570 -0.462 0.000 2.957 63 I HA 0.603 4.773 4.170 -0.000 0.000 0.310 63 I C -0.658 175.195 176.117 -0.439 0.000 1.063 63 I CA -0.658 60.508 61.300 -0.224 0.000 1.033 63 I CB 1.132 39.130 38.000 -0.005 0.000 1.230 63 I HN 0.511 nan 8.210 nan 0.000 0.447 64 W N 2.109 123.479 121.300 0.116 0.000 3.038 64 W HA 0.686 5.346 4.660 0.000 0.000 0.347 64 W C -1.617 174.919 176.519 0.029 0.000 1.219 64 W CA -0.566 56.774 57.345 -0.009 0.000 1.142 64 W CB 2.037 31.429 29.460 -0.113 0.000 1.484 64 W HN 0.291 nan 8.180 nan 0.000 0.586 65 I N 0.210 120.885 120.570 0.173 0.000 2.628 65 I HA 0.265 4.435 4.170 -0.000 0.000 0.271 65 I C 0.257 176.347 176.117 -0.045 0.000 1.237 65 I CA -0.729 60.536 61.300 -0.059 0.000 1.036 65 I CB 0.979 38.912 38.000 -0.111 0.000 1.285 65 I HN 0.298 nan 8.210 nan 0.000 0.500 66 R N 1.681 122.162 120.500 -0.032 0.000 2.339 66 R HA 0.156 4.496 4.340 -0.000 0.000 0.199 66 R C 0.502 176.795 176.300 -0.011 0.000 1.018 66 R CA 0.373 56.464 56.100 -0.015 0.000 1.036 66 R CB 0.131 30.440 30.300 0.015 0.000 0.899 66 R HN 0.622 nan 8.270 nan 0.000 0.473 67 V N -2.182 117.719 119.914 -0.022 0.000 2.997 67 V HA 0.562 4.682 4.120 -0.000 0.000 0.311 67 V C -0.424 175.793 176.094 0.205 0.000 1.066 67 V CA -0.775 61.552 62.300 0.046 0.000 1.039 67 V CB 1.255 33.069 31.823 -0.015 0.000 1.081 67 V HN -0.110 nan 8.190 nan 0.000 0.467 68 F N 2.966 122.907 119.950 -0.015 0.000 2.654 68 F HA 0.608 5.135 4.527 -0.000 0.000 0.314 68 F C -2.358 173.462 175.800 0.033 0.000 1.116 68 F CA -1.756 56.242 58.000 -0.004 0.000 1.017 68 F CB 2.287 41.279 39.000 -0.015 0.000 1.285 68 F HN 0.473 nan 8.300 nan 0.000 0.448 69 P HA -0.095 nan 4.420 nan 0.000 0.199 69 P C 0.199 177.459 177.300 -0.067 0.000 1.146 69 P CA 2.292 65.322 63.100 -0.117 0.000 0.905 69 P CB 0.065 31.695 31.700 -0.116 0.000 0.737 70 D N -2.806 117.445 120.400 -0.248 0.000 3.068 70 D HA -0.226 4.414 4.640 -0.000 0.000 0.219 70 D C -0.072 176.409 176.300 0.302 0.000 1.175 70 D CA 1.625 55.538 54.000 -0.146 0.000 0.942 70 D CB -2.030 38.719 40.800 -0.085 0.000 1.127 70 D HN 0.231 nan 8.370 nan 0.000 0.404 71 K N 0.005 120.707 120.400 0.503 0.000 2.293 71 K HA 0.440 4.760 4.320 -0.000 0.000 0.267 71 K C -1.914 174.858 176.600 0.286 0.000 1.010 71 K CA -2.418 54.105 56.287 0.392 0.000 0.875 71 K CB 1.632 34.265 32.500 0.223 0.000 1.106 71 K HN -0.204 nan 8.250 nan 0.000 0.450 72 P HA -0.167 nan 4.420 nan 0.000 0.208 72 P C -0.597 176.321 177.300 -0.636 0.000 1.180 72 P CA 0.774 63.465 63.100 -0.681 0.000 0.935 72 P CB -0.005 31.536 31.700 -0.265 0.000 0.785 73 I N -1.266 119.090 120.570 -0.357 0.000 8.032 73 I HA -0.159 4.011 4.170 -0.000 0.000 0.126 73 I C 0.909 176.707 176.117 -0.532 0.000 1.845 73 I CA 0.564 61.631 61.300 -0.388 0.000 2.048 73 I CB -2.719 35.015 38.000 -0.443 0.000 3.748 73 I HN 0.223 nan 8.210 nan 0.000 0.173 74 T N 2.876 117.229 114.554 -0.335 0.000 2.885 74 T HA 0.650 5.000 4.350 -0.000 0.000 0.356 74 T C 0.200 174.737 174.700 -0.271 0.000 1.137 74 T CA -0.029 61.897 62.100 -0.290 0.000 1.014 74 T CB 2.461 71.227 68.868 -0.171 0.000 1.410 74 T HN 0.633 nan 8.240 nan 0.000 0.532 75 E N -1.111 118.983 120.200 -0.178 0.000 2.419 75 E HA 0.247 4.597 4.350 -0.000 0.000 0.285 75 E C -1.646 174.904 176.600 -0.083 0.000 1.079 75 E CA -0.715 55.610 56.400 -0.125 0.000 0.864 75 E CB 1.950 31.571 29.700 -0.132 0.000 1.216 75 E HN 0.564 nan 8.360 nan 0.000 0.428 76 K N 2.194 122.561 120.400 -0.055 0.000 2.221 76 K HA 0.504 4.824 4.320 -0.000 0.000 0.258 76 K C -2.431 174.151 176.600 -0.029 0.000 0.944 76 K CA -1.864 54.399 56.287 -0.040 0.000 0.823 76 K CB 1.630 34.111 32.500 -0.032 0.000 1.113 76 K HN 0.221 nan 8.250 nan 0.000 0.431 77 P HA -0.098 nan 4.420 nan 0.000 0.270 77 P C 0.624 177.917 177.300 -0.012 0.000 1.216 77 P CA -0.162 62.928 63.100 -0.017 0.000 0.788 77 P CB 0.444 32.135 31.700 -0.015 0.000 0.883 78 L N 0.673 121.891 121.223 -0.008 0.000 1.941 78 L HA -0.158 4.182 4.340 -0.000 0.000 0.224 78 L C 1.296 178.163 176.870 -0.005 0.000 1.081 78 L CA 2.344 57.182 54.840 -0.005 0.000 0.784 78 L CB -1.915 40.142 42.059 -0.002 0.000 0.894 78 L HN 0.348 nan 8.230 nan 0.000 0.436 79 A N -0.253 122.563 122.820 -0.005 0.000 2.280 79 A HA 0.633 4.953 4.320 -0.000 0.000 0.320 79 A C -0.835 176.745 177.584 -0.007 0.000 1.366 79 A CA -0.275 51.758 52.037 -0.005 0.000 0.938 79 A CB 0.801 19.799 19.000 -0.004 0.000 1.157 79 A HN 0.113 nan 8.150 nan 0.000 0.536 80 V N 3.594 123.503 119.914 -0.008 0.000 2.789 80 V HA 0.504 4.624 4.120 -0.000 0.000 0.300 80 V C -0.599 175.489 176.094 -0.010 0.000 1.184 80 V CA -0.821 61.473 62.300 -0.009 0.000 0.930 80 V CB 1.749 33.565 31.823 -0.012 0.000 1.041 80 V HN 0.920 nan 8.190 nan 0.000 0.430 81 R N 5.939 126.434 120.500 -0.009 0.000 2.507 81 R HA 0.231 4.571 4.340 -0.000 0.000 0.341 81 R C 0.618 176.912 176.300 -0.011 0.000 0.960 81 R CA 0.253 56.348 56.100 -0.009 0.000 1.032 81 R CB -0.020 30.275 30.300 -0.008 0.000 0.933 81 R HN 0.792 nan 8.270 nan 0.000 0.418 82 M N 2.043 121.637 119.600 -0.011 0.000 2.216 82 M HA -0.067 4.413 4.480 -0.000 0.000 0.317 82 M C 0.866 177.158 176.300 -0.013 0.000 1.015 82 M CA 1.848 57.140 55.300 -0.013 0.000 1.045 82 M CB -0.019 32.573 32.600 -0.013 0.000 1.538 82 M HN 0.923 nan 8.290 nan 0.000 0.440 83 G N 3.781 112.572 108.800 -0.016 0.000 2.330 83 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.239 83 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.239 83 G C 0.238 175.129 174.900 -0.014 0.000 0.818 83 G CA 0.045 45.136 45.100 -0.016 0.000 1.189 83 G HN 0.745 nan 8.290 nan 0.000 0.337 84 K N 0.072 120.463 120.400 -0.014 0.000 2.652 84 K HA 0.399 4.719 4.320 -0.000 0.000 0.169 84 K C 0.484 177.076 176.600 -0.012 0.000 1.238 84 K CA 0.345 56.625 56.287 -0.012 0.000 1.147 84 K CB 0.648 33.142 32.500 -0.011 0.000 0.985 84 K HN 2.139 nan 8.250 nan 0.000 0.508 85 G N 1.551 110.343 108.800 -0.014 0.000 2.521 85 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.589 85 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.589 85 G C -1.154 173.735 174.900 -0.018 0.000 1.501 85 G CA -0.985 44.107 45.100 -0.013 0.000 0.887 85 G HN -0.116 nan 8.290 nan 0.000 0.654 86 K N 0.472 120.863 120.400 -0.016 0.000 2.489 86 K HA 0.351 4.671 4.320 -0.000 0.000 0.278 86 K C 1.322 177.902 176.600 -0.032 0.000 1.000 86 K CA 0.724 56.998 56.287 -0.022 0.000 1.012 86 K CB 0.494 32.987 32.500 -0.012 0.000 0.903 86 K HN 1.075 nan 8.250 nan 0.000 0.485 87 G N 2.951 111.723 108.800 -0.046 0.000 2.544 87 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.242 87 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.242 87 G C -0.264 174.590 174.900 -0.077 0.000 1.247 87 G CA -0.638 44.425 45.100 -0.061 0.000 0.840 87 G HN 0.748 nan 8.290 nan 0.000 0.578 88 N N -0.282 118.372 118.700 -0.078 0.000 2.530 88 N HA 0.302 5.042 4.740 -0.000 0.000 0.273 88 N C 0.298 175.719 175.510 -0.147 0.000 1.173 88 N CA -0.630 52.368 53.050 -0.087 0.000 0.967 88 N CB 1.356 39.806 38.487 -0.061 0.000 1.109 88 N HN 0.555 nan 8.380 nan 0.000 0.453 89 V N -1.623 118.185 119.914 -0.177 0.000 2.720 89 V HA 0.028 4.148 4.120 -0.000 0.000 0.307 89 V C 0.686 176.591 176.094 -0.316 0.000 1.071 89 V CA 0.106 62.218 62.300 -0.314 0.000 1.199 89 V CB 0.396 32.013 31.823 -0.344 0.000 0.900 89 V HN 0.808 nan 8.190 nan 0.000 0.494 90 E N 3.118 123.043 120.200 -0.459 0.000 2.406 90 E HA 0.299 4.649 4.350 -0.000 0.000 0.200 90 E C 0.388 176.788 176.600 -0.334 0.000 1.034 90 E CA 0.785 56.975 56.400 -0.350 0.000 1.057 90 E CB 0.088 29.563 29.700 -0.375 0.000 1.751 90 E HN 0.916 nan 8.360 nan 0.000 0.525 91 Y N -2.671 117.447 120.300 -0.303 0.000 2.782 91 Y HA 0.694 5.244 4.550 -0.000 0.000 0.329 91 Y C -0.869 174.719 175.900 -0.520 0.000 1.192 91 Y CA -1.483 56.462 58.100 -0.258 0.000 1.216 91 Y CB 0.542 38.950 38.460 -0.086 0.000 1.447 91 Y HN -0.041 nan 8.280 nan 0.000 0.616 92 W N 0.967 122.485 121.300 0.364 0.000 2.591 92 W HA 0.597 5.257 4.660 -0.000 0.000 0.311 92 W C -1.242 175.387 176.519 0.183 0.000 1.003 92 W CA -0.757 56.694 57.345 0.178 0.000 1.332 92 W CB 1.755 31.216 29.460 0.002 0.000 1.272 92 W HN 0.401 nan 8.180 nan 0.000 0.412 93 V N 3.026 123.187 119.914 0.411 0.000 3.036 93 V HA 0.762 4.882 4.120 -0.000 0.000 0.308 93 V C 0.048 176.244 176.094 0.170 0.000 1.070 93 V CA -0.575 61.869 62.300 0.240 0.000 1.056 93 V CB 1.621 33.596 31.823 0.255 0.000 1.084 93 V HN 0.500 nan 8.190 nan 0.000 0.471 94 A N 5.265 128.150 122.820 0.108 0.000 2.394 94 A HA 0.543 4.863 4.320 -0.000 0.000 0.333 94 A C -0.621 177.014 177.584 0.085 0.000 1.397 94 A CA -0.551 51.541 52.037 0.090 0.000 0.884 94 A CB 0.274 19.317 19.000 0.073 0.000 1.147 94 A HN 0.752 nan 8.150 nan 0.000 0.505 95 L N 4.186 125.464 121.223 0.093 0.000 2.774 95 L HA 0.167 4.507 4.340 -0.000 0.000 0.279 95 L C -0.128 176.781 176.870 0.066 0.000 1.137 95 L CA 0.552 55.440 54.840 0.079 0.000 1.021 95 L CB -0.927 41.182 42.059 0.082 0.000 1.366 95 L HN 0.599 nan 8.230 nan 0.000 0.471 96 I N 2.307 122.911 120.570 0.057 0.000 2.750 96 I HA 0.713 4.883 4.170 -0.000 0.000 0.308 96 I C -0.473 175.669 176.117 0.041 0.000 1.016 96 I CA -0.496 60.833 61.300 0.048 0.000 1.098 96 I CB 1.786 39.813 38.000 0.045 0.000 1.279 96 I HN 0.563 nan 8.210 nan 0.000 0.454 97 Q N 1.926 121.746 119.800 0.034 0.000 2.495 97 Q HA 0.639 4.979 4.340 -0.000 0.000 0.287 97 Q C -3.076 172.939 176.000 0.025 0.000 1.078 97 Q CA -2.172 53.649 55.803 0.029 0.000 0.793 97 Q CB 1.028 29.782 28.738 0.027 0.000 1.459 97 Q HN 0.371 nan 8.270 nan 0.000 0.422 98 P HA 0.025 nan 4.420 nan 0.000 0.261 98 P C 0.104 177.412 177.300 0.014 0.000 1.165 98 P CA 2.298 65.409 63.100 0.019 0.000 0.759 98 P CB -0.070 31.640 31.700 0.017 0.000 0.772 99 G N 1.324 110.132 108.800 0.012 0.000 2.473 99 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.289 99 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.289 99 G C -0.167 174.734 174.900 0.001 0.000 1.084 99 G CA -0.320 44.782 45.100 0.004 0.000 1.215 99 G HN 0.497 nan 8.290 nan 0.000 0.527 100 K N -0.783 119.619 120.400 0.005 0.000 2.331 100 K HA 0.791 5.111 4.320 -0.000 0.000 0.238 100 K C -0.130 176.466 176.600 -0.006 0.000 1.058 100 K CA -0.991 55.297 56.287 0.002 0.000 0.871 100 K CB 2.046 34.554 32.500 0.013 0.000 1.292 100 K HN 0.696 nan 8.250 nan 0.000 0.470 101 V N 4.815 124.723 119.914 -0.010 0.000 2.250 101 V HA 0.154 4.274 4.120 -0.000 0.000 0.268 101 V C 0.746 176.825 176.094 -0.026 0.000 1.043 101 V CA -0.416 61.874 62.300 -0.016 0.000 0.814 101 V CB 0.179 31.991 31.823 -0.018 0.000 1.072 101 V HN 0.548 nan 8.190 nan 0.000 0.451 102 L N 5.464 126.678 121.223 -0.016 0.000 2.005 102 L HA 0.168 4.508 4.340 -0.000 0.000 0.207 102 L C 0.554 177.205 176.870 -0.365 0.000 1.072 102 L CA 1.852 56.612 54.840 -0.133 0.000 0.744 102 L CB -1.179 40.931 42.059 0.085 0.000 0.895 102 L HN 0.579 nan 8.230 nan 0.000 0.433 103 Y N -1.831 118.531 120.300 0.103 0.000 2.669 103 Y HA 0.596 5.146 4.550 -0.000 0.000 0.335 103 Y C -0.136 175.863 175.900 0.165 0.000 1.116 103 Y CA -1.206 57.015 58.100 0.202 0.000 1.081 103 Y CB 1.495 40.179 38.460 0.373 0.000 1.297 103 Y HN -0.092 nan 8.280 nan 0.000 0.484 104 E N 1.280 121.802 120.200 0.536 0.000 2.347 104 E HA 0.452 4.802 4.350 -0.000 0.000 0.285 104 E C -1.573 175.445 176.600 0.698 0.000 0.925 104 E CA -0.529 56.162 56.400 0.485 0.000 0.779 104 E CB 2.657 32.597 29.700 0.401 0.000 1.233 104 E HN 0.595 nan 8.360 nan 0.000 0.414 105 M N 1.893 121.863 119.600 0.617 0.000 2.796 105 M HA 0.380 4.860 4.480 -0.000 0.000 0.303 105 M C -0.699 175.762 176.300 0.268 0.000 1.240 105 M CA 0.073 55.691 55.300 0.530 0.000 0.831 105 M CB 1.789 34.825 32.600 0.726 0.000 1.750 105 M HN 0.639 nan 8.290 nan 0.000 0.484 106 D N -1.034 119.483 120.400 0.195 0.000 1.698 106 D HA 0.122 4.762 4.640 -0.000 0.000 0.570 106 D C 0.626 176.984 176.300 0.097 0.000 0.983 106 D CA 0.388 54.413 54.000 0.042 0.000 1.141 106 D CB -0.009 40.893 40.800 0.170 0.000 1.773 106 D HN 0.717 nan 8.370 nan 0.000 0.504 107 G N 1.384 110.249 108.800 0.109 0.000 3.471 107 G HA2 0.446 4.406 3.960 -0.000 0.000 0.254 107 G HA3 0.446 4.406 3.960 -0.000 0.000 0.254 107 G C -0.405 174.558 174.900 0.105 0.000 1.199 107 G CA 0.436 45.589 45.100 0.088 0.000 1.683 107 G HN 0.393 nan 8.290 nan 0.000 0.625 108 V N -0.400 119.619 119.914 0.175 0.000 2.971 108 V HA 0.426 4.546 4.120 -0.000 0.000 0.281 108 V C -2.677 173.582 176.094 0.274 0.000 1.470 108 V CA -1.709 60.696 62.300 0.176 0.000 0.966 108 V CB 2.614 34.518 31.823 0.135 0.000 1.156 108 V HN 0.148 nan 8.190 nan 0.000 0.441 109 P HA 0.070 nan 4.420 nan 0.000 0.261 109 P C 0.696 178.077 177.300 0.136 0.000 1.173 109 P CA 0.471 63.670 63.100 0.166 0.000 0.760 109 P CB 0.520 32.265 31.700 0.075 0.000 0.783 110 E N 3.686 123.929 120.200 0.071 0.000 2.070 110 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 110 E C 1.367 177.781 176.600 -0.310 0.000 1.004 110 E CA 1.725 57.879 56.400 -0.409 0.000 0.805 110 E CB -0.869 28.559 29.700 -0.452 0.000 0.744 110 E HN 0.399 nan 8.360 nan 0.000 0.451 111 E N 0.349 120.443 120.200 -0.177 0.000 2.233 111 E HA -0.125 4.225 4.350 -0.000 0.000 0.199 111 E C 1.841 178.345 176.600 -0.159 0.000 1.004 111 E CA 0.803 57.100 56.400 -0.170 0.000 0.819 111 E CB -0.206 29.439 29.700 -0.091 0.000 0.738 111 E HN 0.283 nan 8.360 nan 0.000 0.478 112 L N -0.778 120.381 121.223 -0.107 0.000 2.121 112 L HA 0.119 4.459 4.340 -0.000 0.000 0.200 112 L C 2.091 178.894 176.870 -0.112 0.000 1.077 112 L CA 1.645 56.433 54.840 -0.086 0.000 0.766 112 L CB -1.315 40.725 42.059 -0.032 0.000 0.931 112 L HN 0.200 nan 8.230 nan 0.000 0.452 113 A N 0.440 123.232 122.820 -0.046 0.000 1.884 113 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 113 A C 2.430 180.000 177.584 -0.024 0.000 1.197 113 A CA 2.259 54.295 52.037 -0.001 0.000 0.637 113 A CB -0.806 18.473 19.000 0.466 0.000 0.827 113 A HN 0.491 nan 8.150 nan 0.000 0.450 114 R N -0.561 119.831 120.500 -0.180 0.000 2.094 114 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 114 R C 0.811 176.973 176.300 -0.230 0.000 1.137 114 R CA 1.529 57.312 56.100 -0.529 0.000 0.943 114 R CB -0.199 29.370 30.300 -1.218 0.000 0.850 114 R HN 0.387 nan 8.270 nan 0.000 0.433 115 E N -0.306 119.760 120.200 -0.225 0.000 2.676 115 E HA 0.036 4.386 4.350 -0.000 0.000 0.318 115 E C -0.556 175.960 176.600 -0.141 0.000 1.514 115 E CA 0.398 56.707 56.400 -0.152 0.000 1.667 115 E CB 0.517 30.137 29.700 -0.135 0.000 1.336 115 E HN 0.478 nan 8.360 nan 0.000 0.492 116 A N 0.776 123.507 122.820 -0.148 0.000 1.429 116 A HA 0.019 4.339 4.320 -0.000 0.000 0.212 116 A C 1.065 178.537 177.584 -0.188 0.000 1.863 116 A CA -0.204 51.702 52.037 -0.219 0.000 1.494 116 A CB -0.655 18.125 19.000 -0.366 0.000 1.413 116 A HN 0.230 nan 8.150 nan 0.000 0.338 117 F N 2.276 122.220 119.950 -0.010 0.000 2.250 117 F HA -0.114 4.413 4.527 0.000 0.000 0.301 117 F C 2.239 178.040 175.800 0.001 0.000 1.077 117 F CA 1.883 59.889 58.000 0.010 0.000 1.348 117 F CB -0.001 39.096 39.000 0.163 0.000 1.040 117 F HN 0.402 nan 8.300 nan 0.000 0.509 118 K N 1.253 121.738 120.400 0.143 0.000 1.984 118 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 118 K C 1.999 178.618 176.600 0.030 0.000 1.046 118 K CA 1.655 57.986 56.287 0.073 0.000 0.934 118 K CB -0.546 31.963 32.500 0.015 0.000 0.717 118 K HN 0.289 nan 8.250 nan 0.000 0.438 119 L N 0.771 121.987 121.223 -0.013 0.000 2.189 119 L HA -0.176 4.164 4.340 -0.000 0.000 0.214 119 L C 2.706 179.559 176.870 -0.028 0.000 1.097 119 L CA 1.248 56.070 54.840 -0.031 0.000 0.764 119 L CB -0.695 41.328 42.059 -0.061 0.000 0.900 119 L HN 0.311 nan 8.230 nan 0.000 0.436 120 A N 0.398 123.199 122.820 -0.032 0.000 1.843 120 A HA 0.047 4.367 4.320 -0.000 0.000 0.213 120 A C 2.579 180.176 177.584 0.022 0.000 1.202 120 A CA 1.166 53.176 52.037 -0.045 0.000 0.607 120 A CB -0.839 18.083 19.000 -0.131 0.000 0.847 120 A HN 0.318 nan 8.150 nan 0.000 0.445 121 A N 0.018 122.881 122.820 0.073 0.000 2.084 121 A HA 0.079 4.399 4.320 -0.000 0.000 0.221 121 A C 2.324 179.947 177.584 0.065 0.000 1.161 121 A CA 2.015 54.111 52.037 0.098 0.000 0.653 121 A CB -0.944 18.126 19.000 0.117 0.000 0.802 121 A HN 1.166 nan 8.150 nan 0.000 0.457 122 A N -0.278 122.566 122.820 0.041 0.000 2.032 122 A HA -0.187 4.133 4.320 -0.000 0.000 0.221 122 A C 2.103 179.704 177.584 0.028 0.000 1.165 122 A CA 1.886 53.939 52.037 0.027 0.000 0.645 122 A CB -0.240 18.767 19.000 0.011 0.000 0.807 122 A HN 0.479 nan 8.150 nan 0.000 0.453 123 K N 0.075 120.496 120.400 0.034 0.000 2.019 123 K HA 0.157 4.477 4.320 -0.000 0.000 0.209 123 K C 0.794 177.423 176.600 0.048 0.000 1.032 123 K CA 0.100 56.408 56.287 0.036 0.000 0.947 123 K CB -1.363 31.162 32.500 0.041 0.000 0.757 123 K HN 0.481 nan 8.250 nan 0.000 0.444 124 L N 3.453 124.721 121.223 0.075 0.000 2.769 124 L HA -0.097 4.243 4.340 -0.000 0.000 0.293 124 L C -1.389 175.516 176.870 0.059 0.000 1.224 124 L CA -0.678 54.212 54.840 0.083 0.000 0.906 124 L CB -0.515 41.620 42.059 0.127 0.000 1.193 124 L HN 0.061 nan 8.230 nan 0.000 0.488 125 P HA -0.075 nan 4.420 nan 0.000 0.222 125 P C 0.150 177.473 177.300 0.038 0.000 1.147 125 P CA 0.953 64.072 63.100 0.032 0.000 0.790 125 P CB 0.234 31.945 31.700 0.020 0.000 0.780 126 I N -0.213 120.387 120.570 0.049 0.000 2.764 126 I HA 0.085 4.255 4.170 -0.000 0.000 0.294 126 I C 0.873 177.024 176.117 0.057 0.000 1.045 126 I CA -0.695 60.635 61.300 0.051 0.000 1.340 126 I CB 0.311 38.345 38.000 0.056 0.000 1.436 126 I HN -0.185 nan 8.210 nan 0.000 0.567 127 K N 2.550 122.980 120.400 0.050 0.000 2.268 127 K HA 0.502 4.822 4.320 -0.000 0.000 0.276 127 K C -0.578 176.058 176.600 0.059 0.000 1.080 127 K CA -0.600 55.718 56.287 0.052 0.000 0.910 127 K CB 0.119 32.643 32.500 0.041 0.000 1.163 127 K HN 0.726 nan 8.250 nan 0.000 0.465 128 T N -0.416 114.183 114.554 0.076 0.000 2.945 128 T HA 0.359 4.709 4.350 -0.000 0.000 0.286 128 T C -0.038 174.716 174.700 0.090 0.000 1.025 128 T CA -0.714 61.435 62.100 0.082 0.000 1.039 128 T CB 1.900 70.832 68.868 0.107 0.000 1.068 128 T HN 0.467 nan 8.240 nan 0.000 0.497 129 T N 0.184 114.789 114.554 0.085 0.000 2.927 129 T HA 0.612 4.962 4.350 -0.000 0.000 0.286 129 T C -1.048 173.741 174.700 0.148 0.000 1.040 129 T CA -0.766 61.400 62.100 0.110 0.000 1.010 129 T CB 0.833 69.750 68.868 0.083 0.000 1.177 129 T HN 0.500 nan 8.240 nan 0.000 0.546 130 F N 2.024 121.972 119.950 -0.002 0.000 2.375 130 F HA 0.637 5.163 4.527 -0.000 0.000 0.313 130 F C -0.331 175.460 175.800 -0.015 0.000 1.176 130 F CA -0.338 57.647 58.000 -0.024 0.000 1.142 130 F CB 0.772 39.765 39.000 -0.011 0.000 1.275 130 F HN 0.364 nan 8.300 nan 0.000 0.544 131 V N -0.517 118.894 119.914 -0.837 0.000 3.077 131 V HA 0.572 4.692 4.120 -0.000 0.000 0.299 131 V C -0.664 175.105 176.094 -0.542 0.000 1.276 131 V CA -0.759 61.246 62.300 -0.492 0.000 0.993 131 V CB 0.854 32.503 31.823 -0.290 0.000 1.076 131 V HN 0.956 nan 8.190 nan 0.000 0.434 132 T N -0.897 113.550 114.554 -0.178 0.000 2.937 132 T HA 0.509 4.859 4.350 -0.000 0.000 0.283 132 T C 0.762 175.443 174.700 -0.033 0.000 1.012 132 T CA -0.111 62.001 62.100 0.020 0.000 0.997 132 T CB 2.296 71.227 68.868 0.106 0.000 1.136 132 T HN 0.883 nan 8.240 nan 0.000 0.551 133 K N 0.587 120.973 120.400 -0.023 0.000 1.973 133 K HA -0.053 4.267 4.320 -0.000 0.000 0.212 133 K C -0.375 176.187 176.600 -0.063 0.000 1.047 133 K CA 1.586 57.823 56.287 -0.084 0.000 0.937 133 K CB -0.803 31.642 32.500 -0.091 0.000 0.721 133 K HN 0.929 nan 8.250 nan 0.000 0.440 134 T N -0.139 114.397 114.554 -0.031 0.000 0.593 134 T HA -0.093 4.257 4.350 -0.000 0.000 0.768 134 T C 0.596 175.270 174.700 -0.044 0.000 0.991 134 T CA 0.234 62.317 62.100 -0.028 0.000 4.047 134 T CB -0.863 67.986 68.868 -0.032 0.000 2.286 134 T HN 0.076 nan 8.240 nan 0.000 0.395 135 V N 2.992 122.885 119.914 -0.034 0.000 2.688 135 V HA -0.147 3.973 4.120 -0.000 0.000 0.256 135 V C 1.323 177.388 176.094 -0.048 0.000 1.084 135 V CA 1.880 64.156 62.300 -0.041 0.000 1.103 135 V CB -0.656 31.149 31.823 -0.029 0.000 0.688 135 V HN 0.795 nan 8.190 nan 0.000 0.480 136 M N 0.000 119.575 119.600 -0.042 0.000 2.572 136 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 136 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 136 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411