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 2vhn_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 0.000 176.273 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 2 L N 1.296 122.494 121.223 -0.042 0.000 1.933 2 L HA -0.065 4.275 4.340 0.000 0.000 0.220 2 L C 0.389 177.224 176.870 -0.057 0.000 1.078 2 L CA 2.159 56.977 54.840 -0.037 0.000 0.773 2 L CB -0.263 41.779 42.059 -0.029 0.000 0.890 2 L HN 0.739 nan 8.230 nan 0.000 0.434 3 Q N -2.821 116.926 119.800 -0.089 0.000 1.902 3 Q HA -0.071 4.269 4.340 0.000 0.000 0.261 3 Q C -2.026 173.884 176.000 -0.150 0.000 0.600 3 Q CA -0.000 55.715 55.803 -0.146 0.000 0.392 3 Q CB -1.155 27.494 28.738 -0.149 0.000 0.429 3 Q HN 0.097 nan 8.270 nan 0.000 0.320 4 P HA -0.248 nan 4.420 nan 0.000 0.203 4 P C 1.041 178.095 177.300 -0.409 0.000 1.087 4 P CA 1.521 64.481 63.100 -0.234 0.000 0.952 4 P CB 0.151 31.700 31.700 -0.252 0.000 0.758 5 K N -0.729 119.296 120.400 -0.626 0.000 2.592 5 K HA -0.048 4.272 4.320 0.000 0.000 0.241 5 K C 1.223 177.693 176.600 -0.216 0.000 1.108 5 K CA 0.199 56.016 56.287 -0.783 0.000 1.213 5 K CB -0.215 31.907 32.500 -0.629 0.000 1.607 5 K HN -0.229 nan 8.250 nan 0.000 0.509 6 R N -1.245 119.211 120.500 -0.074 0.000 3.883 6 R HA -0.285 4.055 4.340 0.000 0.000 0.407 6 R C 0.353 176.706 176.300 0.087 0.000 0.242 6 R CA 3.028 59.147 56.100 0.033 0.000 1.306 6 R CB -2.382 27.924 30.300 0.010 0.000 0.973 6 R HN 1.010 nan 8.270 nan 0.000 0.574 7 T N -0.644 113.958 114.554 0.079 0.000 3.414 7 T HA -0.324 4.026 4.350 0.000 0.000 0.377 7 T C 0.139 174.884 174.700 0.074 0.000 0.767 7 T CA 2.372 64.527 62.100 0.091 0.000 1.894 7 T CB -0.880 68.056 68.868 0.114 0.000 1.781 7 T HN 0.586 nan 8.240 nan 0.000 0.643 8 K N -0.650 119.783 120.400 0.055 0.000 2.149 8 K HA 0.618 4.938 4.320 0.000 0.000 0.241 8 K C 0.905 177.544 176.600 0.066 0.000 1.083 8 K CA -0.782 55.480 56.287 -0.041 0.000 0.885 8 K CB 0.710 33.129 32.500 -0.136 0.000 1.374 8 K HN 0.043 nan 8.250 nan 0.000 0.511 9 F N 0.879 120.859 119.950 0.050 0.000 2.119 9 F HA 0.247 4.774 4.527 0.000 0.000 0.187 9 F C 1.273 177.098 175.800 0.042 0.000 0.689 9 F CA 0.436 58.458 58.000 0.038 0.000 1.117 9 F CB -0.858 38.158 39.000 0.026 0.000 2.200 9 F HN 0.716 nan 8.300 nan 0.000 0.659 10 R N -1.153 119.589 120.500 0.403 0.000 2.471 10 R HA 0.261 4.601 4.340 0.000 0.000 0.326 10 R C 0.492 176.649 176.300 -0.239 0.000 0.875 10 R CA -0.184 56.001 56.100 0.141 0.000 1.102 10 R CB -0.276 30.074 30.300 0.084 0.000 1.749 10 R HN 0.619 nan 8.270 nan 0.000 0.487 11 K N 0.769 120.627 120.400 -0.903 0.000 3.844 11 K HA 0.310 4.630 4.320 0.000 0.000 0.187 11 K C 0.369 176.425 176.600 -0.906 0.000 1.145 11 K CA -0.565 55.236 56.287 -0.810 0.000 1.712 11 K CB -0.127 31.995 32.500 -0.630 0.000 2.385 11 K HN -0.199 nan 8.250 nan 0.000 0.570 12 M N 2.431 121.520 119.600 -0.852 0.000 2.082 12 M HA -0.227 4.253 4.480 0.000 0.000 0.194 12 M C -0.665 175.286 176.300 -0.581 0.000 0.238 12 M CA 1.299 56.268 55.300 -0.552 0.000 0.359 12 M CB -2.980 29.525 32.600 -0.158 0.000 0.992 12 M HN 0.824 nan 8.290 nan 0.000 0.950 13 H N -1.830 117.167 119.070 -0.122 0.000 1.452 13 H HA -0.176 4.380 4.556 0.000 0.000 0.090 13 H C 0.627 175.943 175.328 -0.020 0.000 1.710 13 H CA 1.187 57.202 56.048 -0.055 0.000 1.901 13 H CB -1.175 28.575 29.762 -0.020 0.000 2.257 13 H HN 0.576 nan 8.280 nan 0.000 0.961 14 K N 0.364 120.865 120.400 0.167 0.000 2.335 14 K HA 0.579 4.899 4.320 0.000 0.000 0.365 14 K C -0.328 176.325 176.600 0.090 0.000 1.490 14 K CA 0.176 56.521 56.287 0.096 0.000 1.129 14 K CB 0.947 33.486 32.500 0.066 0.000 1.406 14 K HN 1.486 nan 8.250 nan 0.000 0.487 15 G N 1.498 110.352 108.800 0.090 0.000 2.442 15 G HA2 0.643 4.603 3.960 0.000 0.000 0.296 15 G HA3 0.643 4.603 3.960 0.000 0.000 0.296 15 G C -1.631 173.314 174.900 0.074 0.000 1.564 15 G CA -0.646 44.500 45.100 0.076 0.000 0.828 15 G HN 0.615 nan 8.290 nan 0.000 0.571 16 R N -0.694 119.848 120.500 0.070 0.000 3.574 16 R HA 0.614 4.954 4.340 0.000 0.000 0.259 16 R C -1.515 174.833 176.300 0.081 0.000 0.963 16 R CA -0.450 55.691 56.100 0.069 0.000 0.804 16 R CB 0.984 31.324 30.300 0.067 0.000 1.680 16 R HN 0.960 nan 8.270 nan 0.000 0.407 17 N N -0.346 118.413 118.700 0.098 0.000 5.653 17 N HA -0.064 4.676 4.740 0.000 0.000 0.308 17 N C -0.896 174.669 175.510 0.092 0.000 0.695 17 N CA 0.331 53.452 53.050 0.117 0.000 0.877 17 N CB -0.144 38.393 38.487 0.084 0.000 1.920 17 N HN 0.564 nan 8.380 nan 0.000 0.749 18 R N 1.152 121.712 120.500 0.099 0.000 1.836 18 R HA 0.880 5.220 4.340 0.000 0.000 0.128 18 R C 0.792 177.137 176.300 0.074 0.000 2.038 18 R CA 0.856 56.993 56.100 0.061 0.000 1.737 18 R CB -0.636 29.677 30.300 0.022 0.000 1.399 18 R HN 0.420 nan 8.270 nan 0.000 0.485 19 G N -0.611 108.227 108.800 0.064 0.000 2.342 19 G HA2 0.474 4.434 3.960 0.000 0.000 0.297 19 G HA3 0.474 4.434 3.960 0.000 0.000 0.297 19 G C -1.645 173.281 174.900 0.042 0.000 1.313 19 G CA -0.587 44.559 45.100 0.076 0.000 0.830 19 G HN 0.242 nan 8.290 nan 0.000 0.506 20 L N -0.812 120.439 121.223 0.047 0.000 2.426 20 L HA 1.057 5.397 4.340 0.000 0.000 0.260 20 L C 1.073 177.949 176.870 0.010 0.000 1.233 20 L CA 0.216 55.066 54.840 0.016 0.000 1.267 20 L CB 0.928 43.007 42.059 0.033 0.000 1.814 20 L HN 1.367 nan 8.230 nan 0.000 0.561 21 A N -1.352 121.469 122.820 0.002 0.000 3.229 21 A HA 0.612 4.932 4.320 0.000 0.000 0.131 21 A C -1.604 175.977 177.584 -0.005 0.000 1.366 21 A CA -0.079 51.957 52.037 -0.001 0.000 2.531 21 A CB 0.005 19.000 19.000 -0.009 0.000 2.936 21 A HN 0.564 nan 8.150 nan 0.000 1.241 22 Q N -0.357 119.435 119.800 -0.013 0.000 2.576 22 Q HA 0.724 5.064 4.340 0.000 0.000 0.249 22 Q C 0.584 176.568 176.000 -0.027 0.000 1.041 22 Q CA -0.142 55.651 55.803 -0.017 0.000 0.928 22 Q CB 0.202 28.930 28.738 -0.017 0.000 1.302 22 Q HN 0.983 nan 8.270 nan 0.000 0.504 23 G N -0.876 107.905 108.800 -0.032 0.000 2.882 23 G HA2 0.530 4.490 3.960 0.000 0.000 0.164 23 G HA3 0.530 4.490 3.960 0.000 0.000 0.164 23 G C -0.936 173.934 174.900 -0.051 0.000 1.429 23 G CA -0.055 45.020 45.100 -0.043 0.000 1.059 23 G HN 0.773 nan 8.290 nan 0.000 0.581 24 T N -0.095 114.423 114.554 -0.060 0.000 4.374 24 T HA 0.421 4.771 4.350 0.000 0.000 0.374 24 T C -2.312 172.336 174.700 -0.088 0.000 0.869 24 T CA -0.085 61.974 62.100 -0.070 0.000 0.976 24 T CB 0.250 69.075 68.868 -0.071 0.000 1.201 24 T HN 1.055 nan 8.240 nan 0.000 0.452 25 D N 2.605 122.951 120.400 -0.090 0.000 2.623 25 D HA 0.751 5.391 4.640 0.000 0.000 0.241 25 D C -0.105 176.126 176.300 -0.114 0.000 1.241 25 D CA -0.514 53.420 54.000 -0.111 0.000 0.788 25 D CB 1.066 41.806 40.800 -0.100 0.000 1.413 25 D HN 0.359 nan 8.370 nan 0.000 0.429 26 V N -0.431 119.392 119.914 -0.152 0.000 5.804 26 V HA 0.748 4.868 4.120 0.000 0.000 0.088 26 V C 0.017 175.992 176.094 -0.200 0.000 0.886 26 V CA 0.168 62.377 62.300 -0.152 0.000 1.231 26 V CB 0.393 32.116 31.823 -0.166 0.000 2.101 26 V HN 0.879 nan 8.190 nan 0.000 0.525 27 S N -2.157 113.360 115.700 -0.304 0.000 2.735 27 S HA 0.487 4.957 4.470 0.000 0.000 0.279 27 S C -1.080 173.277 174.600 -0.404 0.000 0.989 27 S CA -0.062 57.943 58.200 -0.325 0.000 0.883 27 S CB 0.817 63.839 63.200 -0.297 0.000 1.117 27 S HN 0.494 nan 8.310 nan 0.000 0.458 28 F N 0.225 119.905 119.950 -0.450 0.000 2.815 28 F HA 0.350 4.877 4.527 0.000 0.000 0.328 28 F C 1.388 177.077 175.800 -0.185 0.000 0.982 28 F CA 0.363 58.094 58.000 -0.449 0.000 1.154 28 F CB 0.772 39.367 39.000 -0.675 0.000 0.980 28 F HN 0.693 nan 8.300 nan 0.000 0.603 29 G N -0.092 108.794 108.800 0.145 0.000 2.694 29 G HA2 0.181 4.141 3.960 0.000 0.000 0.212 29 G HA3 0.181 4.141 3.960 0.000 0.000 0.212 29 G C 0.007 175.050 174.900 0.237 0.000 2.030 29 G CA 0.551 45.819 45.100 0.279 0.000 0.731 29 G HN 0.115 nan 8.290 nan 0.000 0.795 30 S N -1.403 114.471 115.700 0.291 0.000 2.801 30 S HA 0.574 5.044 4.470 0.000 0.000 0.236 30 S C -0.570 174.263 174.600 0.388 0.000 0.852 30 S CA -0.340 58.028 58.200 0.280 0.000 1.089 30 S CB -0.057 63.281 63.200 0.229 0.000 1.376 30 S HN 1.510 nan 8.310 nan 0.000 0.470 31 F N -0.708 119.337 119.950 0.158 0.000 2.487 31 F HA 0.391 4.918 4.527 0.000 0.000 0.317 31 F C -0.167 175.742 175.800 0.182 0.000 1.060 31 F CA -0.127 57.964 58.000 0.150 0.000 0.824 31 F CB -0.417 38.672 39.000 0.148 0.000 2.749 31 F HN 0.298 nan 8.300 nan 0.000 0.420 32 G N 3.060 111.370 108.800 -0.817 0.000 3.259 32 G HA2 0.682 4.642 3.960 0.000 0.000 0.193 32 G HA3 0.682 4.642 3.960 0.000 0.000 0.193 32 G C -1.082 173.370 174.900 -0.747 0.000 1.457 32 G CA -0.076 44.684 45.100 -0.566 0.000 0.771 32 G HN 1.312 nan 8.290 nan 0.000 0.765 33 L N 0.730 121.713 121.223 -0.401 0.000 3.566 33 L HA 0.242 4.582 4.340 0.000 0.000 0.216 33 L C -0.807 175.973 176.870 -0.151 0.000 1.010 33 L CA -0.469 54.221 54.840 -0.252 0.000 1.341 33 L CB 0.986 42.980 42.059 -0.108 0.000 1.688 33 L HN 0.434 nan 8.230 nan 0.000 0.708 34 K N 2.557 122.866 120.400 -0.151 0.000 2.338 34 K HA 0.605 4.925 4.320 0.000 0.000 0.290 34 K C 0.357 176.903 176.600 -0.091 0.000 1.069 34 K CA 0.186 56.408 56.287 -0.108 0.000 0.941 34 K CB 1.069 33.508 32.500 -0.101 0.000 1.023 34 K HN 0.502 nan 8.250 nan 0.000 0.477 35 A N 3.330 126.107 122.820 -0.072 0.000 2.310 35 A HA 0.432 4.752 4.320 0.000 0.000 0.260 35 A C -0.555 176.994 177.584 -0.058 0.000 1.112 35 A CA -0.518 51.480 52.037 -0.066 0.000 0.804 35 A CB 1.034 20.014 19.000 -0.034 0.000 1.081 35 A HN 0.652 nan 8.150 nan 0.000 0.499 36 V N -1.165 118.715 119.914 -0.056 0.000 3.012 36 V HA 0.709 4.829 4.120 0.000 0.000 0.307 36 V C 0.073 176.154 176.094 -0.021 0.000 1.166 36 V CA 0.639 62.915 62.300 -0.040 0.000 0.974 36 V CB 1.391 33.184 31.823 -0.050 0.000 1.040 36 V HN 2.762 nan 8.190 nan 0.000 0.428 37 G N 5.545 114.342 108.800 -0.005 0.000 2.623 37 G HA2 -0.159 3.801 3.960 0.000 0.000 0.281 37 G HA3 -0.159 3.801 3.960 0.000 0.000 0.281 37 G C 0.034 174.953 174.900 0.032 0.000 1.087 37 G CA 0.266 45.373 45.100 0.012 0.000 1.244 37 G HN 1.758 nan 8.290 nan 0.000 0.544 38 R N 0.123 120.647 120.500 0.039 0.000 2.655 38 R HA 0.366 4.706 4.340 0.000 0.000 0.266 38 R C 0.891 177.257 176.300 0.110 0.000 0.981 38 R CA 1.060 57.201 56.100 0.069 0.000 1.098 38 R CB 0.366 30.706 30.300 0.067 0.000 0.928 38 R HN 1.644 nan 8.270 nan 0.000 0.425 39 G N 0.750 109.656 108.800 0.177 0.000 2.512 39 G HA2 0.278 4.238 3.960 0.000 0.000 0.186 39 G HA3 0.278 4.238 3.960 0.000 0.000 0.186 39 G C -1.387 173.772 174.900 0.431 0.000 1.189 39 G CA -0.869 44.363 45.100 0.220 0.000 0.994 39 G HN 0.545 nan 8.290 nan 0.000 0.506 40 R N 0.601 121.250 120.500 0.248 0.000 2.468 40 R HA 0.496 4.836 4.340 0.000 0.000 0.302 40 R C -0.735 175.669 176.300 0.173 0.000 1.041 40 R CA -0.515 55.681 56.100 0.161 0.000 0.899 40 R CB 0.800 30.751 30.300 -0.581 0.000 1.167 40 R HN 0.335 nan 8.270 nan 0.000 0.483 41 L N 4.186 125.638 121.223 0.382 0.000 2.283 41 L HA 0.185 4.525 4.340 0.000 0.000 0.287 41 L C 1.416 178.414 176.870 0.212 0.000 1.073 41 L CA -0.240 54.737 54.840 0.228 0.000 0.822 41 L CB 1.306 43.477 42.059 0.186 0.000 1.186 41 L HN 0.722 nan 8.230 nan 0.000 0.436 42 T N -0.067 114.562 114.554 0.126 0.000 3.496 42 T HA 0.180 4.530 4.350 0.000 0.000 0.253 42 T C 1.376 176.170 174.700 0.156 0.000 1.134 42 T CA 0.360 62.540 62.100 0.134 0.000 0.993 42 T CB -0.004 68.910 68.868 0.078 0.000 1.018 42 T HN 0.853 nan 8.240 nan 0.000 0.571 43 A N 3.138 126.028 122.820 0.117 0.000 2.071 43 A HA -0.459 3.861 4.320 0.000 0.000 0.352 43 A C 1.963 179.479 177.584 -0.114 0.000 1.707 43 A CA 2.709 54.738 52.037 -0.013 0.000 1.053 43 A CB -2.045 16.945 19.000 -0.017 0.000 1.473 43 A HN 0.850 nan 8.150 nan 0.000 0.701 44 R N 0.973 121.361 120.500 -0.188 0.000 2.388 44 R HA -0.183 4.157 4.340 0.000 0.000 0.233 44 R C 2.003 178.271 176.300 -0.054 0.000 1.156 44 R CA 2.015 58.026 56.100 -0.149 0.000 1.036 44 R CB -0.428 29.793 30.300 -0.133 0.000 0.847 44 R HN 0.838 nan 8.270 nan 0.000 0.483 45 Q N 1.367 121.158 119.800 -0.015 0.000 2.036 45 Q HA 0.032 4.372 4.340 0.000 0.000 0.195 45 Q C 2.171 178.177 176.000 0.009 0.000 0.971 45 Q CA 0.968 56.779 55.803 0.013 0.000 0.826 45 Q CB 0.073 28.837 28.738 0.044 0.000 0.896 45 Q HN 0.399 nan 8.270 nan 0.000 0.449 46 I N 0.993 121.565 120.570 0.003 0.000 2.236 46 I HA -0.300 3.870 4.170 0.000 0.000 0.249 46 I C 2.218 178.331 176.117 -0.006 0.000 1.102 46 I CA 1.760 63.061 61.300 0.003 0.000 1.365 46 I CB -0.376 37.611 38.000 -0.021 0.000 1.051 46 I HN 0.380 nan 8.210 nan 0.000 0.420 47 E N 1.446 121.627 120.200 -0.031 0.000 2.299 47 E HA -0.051 4.299 4.350 0.000 0.000 0.193 47 E C 2.077 178.669 176.600 -0.014 0.000 0.998 47 E CA 0.943 57.326 56.400 -0.028 0.000 0.851 47 E CB 0.030 29.698 29.700 -0.054 0.000 0.795 47 E HN 0.379 nan 8.360 nan 0.000 0.492 48 A N 1.255 124.068 122.820 -0.010 0.000 1.873 48 A HA -0.114 4.206 4.320 0.000 0.000 0.218 48 A C 2.283 179.874 177.584 0.012 0.000 1.193 48 A CA 1.899 53.936 52.037 -0.001 0.000 0.629 48 A CB -0.972 18.030 19.000 0.004 0.000 0.826 48 A HN 0.422 nan 8.150 nan 0.000 0.447 49 A N -1.626 121.210 122.820 0.026 0.000 2.411 49 A HA 0.388 4.708 4.320 0.000 0.000 0.251 49 A C 1.669 179.277 177.584 0.041 0.000 1.317 49 A CA 0.748 52.810 52.037 0.043 0.000 0.904 49 A CB -0.396 18.643 19.000 0.066 0.000 0.993 49 A HN 0.450 nan 8.150 nan 0.000 0.504 50 R N 0.913 121.427 120.500 0.023 0.000 2.033 50 R HA 0.056 4.396 4.340 0.000 0.000 0.219 50 R C 1.857 178.168 176.300 0.018 0.000 1.223 50 R CA 1.493 57.604 56.100 0.018 0.000 0.971 50 R CB -0.589 29.714 30.300 0.004 0.000 0.855 50 R HN 0.413 nan 8.270 nan 0.000 0.452 51 R N 0.396 120.902 120.500 0.009 0.000 2.276 51 R HA -0.081 4.259 4.340 0.000 0.000 0.243 51 R C 1.920 178.230 176.300 0.017 0.000 1.161 51 R CA 1.330 57.435 56.100 0.009 0.000 1.007 51 R CB -0.469 29.832 30.300 0.001 0.000 0.867 51 R HN 0.331 nan 8.270 nan 0.000 0.472 52 A N 1.066 123.901 122.820 0.024 0.000 1.924 52 A HA 0.070 4.390 4.320 0.000 0.000 0.211 52 A C 2.015 179.629 177.584 0.050 0.000 1.198 52 A CA 0.375 52.431 52.037 0.031 0.000 0.657 52 A CB -0.180 18.837 19.000 0.028 0.000 0.852 52 A HN 0.228 nan 8.150 nan 0.000 0.454 53 M N 1.255 120.894 119.600 0.066 0.000 2.557 53 M HA -0.048 4.432 4.480 0.000 0.000 0.259 53 M C 0.394 176.761 176.300 0.112 0.000 1.086 53 M CA 1.727 57.088 55.300 0.102 0.000 1.096 53 M CB -0.382 32.290 32.600 0.121 0.000 1.424 53 M HN 0.408 nan 8.290 nan 0.000 0.488 54 T N -1.414 113.185 114.554 0.074 0.000 3.316 54 T HA 0.357 4.707 4.350 0.000 0.000 0.253 54 T C 0.154 174.880 174.700 0.044 0.000 0.995 54 T CA -0.470 61.671 62.100 0.069 0.000 1.031 54 T CB -0.294 68.603 68.868 0.048 0.000 1.125 54 T HN 0.272 nan 8.240 nan 0.000 0.539 55 R N 1.454 121.979 120.500 0.042 0.000 2.309 55 R HA 0.483 4.823 4.340 0.000 0.000 0.331 55 R C 1.293 177.607 176.300 0.023 0.000 1.116 55 R CA 0.692 56.808 56.100 0.027 0.000 0.970 55 R CB -0.366 29.948 30.300 0.024 0.000 1.024 55 R HN 0.566 nan 8.270 nan 0.000 0.472 56 A N 2.557 125.387 122.820 0.017 0.000 3.976 56 A HA -0.233 4.087 4.320 0.000 0.000 0.246 56 A C 0.679 178.273 177.584 0.017 0.000 0.591 56 A CA 1.474 53.519 52.037 0.012 0.000 1.143 56 A CB -1.796 17.208 19.000 0.007 0.000 1.238 56 A HN 0.482 nan 8.150 nan 0.000 0.666 57 V N 2.293 122.224 119.914 0.028 0.000 2.611 57 V HA -0.018 4.102 4.120 0.000 0.000 0.296 57 V C 1.151 177.271 176.094 0.042 0.000 1.006 57 V CA 1.373 63.696 62.300 0.039 0.000 1.194 57 V CB -0.647 31.224 31.823 0.080 0.000 0.871 57 V HN 0.639 nan 8.190 nan 0.000 0.470 58 K N 4.111 124.524 120.400 0.021 0.000 2.616 58 K HA -0.157 4.163 4.320 0.000 0.000 0.276 58 K C 1.262 177.881 176.600 0.032 0.000 0.979 58 K CA 0.390 56.686 56.287 0.016 0.000 1.055 58 K CB 0.201 32.701 32.500 0.000 0.000 0.826 58 K HN 0.636 nan 8.250 nan 0.000 0.490 59 R N 2.574 123.084 120.500 0.016 0.000 2.325 59 R HA -0.041 4.299 4.340 0.000 0.000 0.214 59 R C 0.225 176.529 176.300 0.006 0.000 0.961 59 R CA 0.162 56.268 56.100 0.010 0.000 1.086 59 R CB 0.180 30.478 30.300 -0.003 0.000 1.037 59 R HN 0.533 nan 8.270 nan 0.000 0.493 60 Q N -0.105 119.703 119.800 0.012 0.000 2.352 60 Q HA 0.238 4.578 4.340 0.000 0.000 0.260 60 Q C 0.282 176.295 176.000 0.021 0.000 0.976 60 Q CA 0.749 56.555 55.803 0.004 0.000 0.881 60 Q CB 0.889 29.624 28.738 -0.004 0.000 1.235 60 Q HN 0.441 nan 8.270 nan 0.000 0.419 61 G N 2.430 111.228 108.800 -0.003 0.000 2.601 61 G HA2 -0.242 3.718 3.960 0.000 0.000 0.261 61 G HA3 -0.242 3.718 3.960 0.000 0.000 0.261 61 G C -0.695 174.176 174.900 -0.048 0.000 1.289 61 G CA 0.087 45.182 45.100 -0.008 0.000 0.920 61 G HN 0.620 nan 8.290 nan 0.000 0.571 62 K N -1.243 119.098 120.400 -0.098 0.000 2.491 62 K HA 0.725 5.045 4.320 0.000 0.000 0.275 62 K C -0.738 175.620 176.600 -0.403 0.000 0.982 62 K CA 0.156 56.307 56.287 -0.227 0.000 0.794 62 K CB 1.032 33.350 32.500 -0.303 0.000 1.488 62 K HN 1.631 nan 8.250 nan 0.000 0.360 63 I N -1.901 118.350 120.570 -0.531 0.000 2.741 63 I HA 0.583 4.753 4.170 0.000 0.000 0.288 63 I C -1.734 174.219 176.117 -0.273 0.000 1.482 63 I CA -0.932 60.076 61.300 -0.486 0.000 1.050 63 I CB 1.469 39.223 38.000 -0.411 0.000 1.388 63 I HN 0.436 nan 8.210 nan 0.000 0.428 64 W N 4.653 125.892 121.300 -0.103 0.000 2.882 64 W HA 0.838 5.498 4.660 0.000 0.000 0.345 64 W C -1.434 175.078 176.519 -0.013 0.000 1.125 64 W CA -2.221 55.103 57.345 -0.035 0.000 1.167 64 W CB 0.548 30.005 29.460 -0.005 0.000 1.431 64 W HN 0.504 nan 8.180 nan 0.000 0.543 65 I N 3.523 124.251 120.570 0.263 0.000 2.405 65 I HA 0.266 4.436 4.170 0.000 0.000 0.280 65 I C 1.364 177.554 176.117 0.122 0.000 1.027 65 I CA -0.574 60.819 61.300 0.154 0.000 1.161 65 I CB 0.854 38.922 38.000 0.112 0.000 1.300 65 I HN 0.405 nan 8.210 nan 0.000 0.463 66 R N 3.933 124.458 120.500 0.042 0.000 2.171 66 R HA -0.120 4.220 4.340 0.000 0.000 0.232 66 R C 0.803 177.128 176.300 0.042 0.000 1.116 66 R CA 1.475 57.566 56.100 -0.016 0.000 0.901 66 R CB -1.204 29.046 30.300 -0.083 0.000 0.850 66 R HN 0.509 nan 8.270 nan 0.000 0.431 67 V N 0.312 120.251 119.914 0.042 0.000 3.289 67 V HA -0.173 3.947 4.120 0.000 0.000 0.267 67 V C 0.309 176.528 176.094 0.209 0.000 1.484 67 V CA 0.854 63.198 62.300 0.073 0.000 1.484 67 V CB -0.335 31.514 31.823 0.044 0.000 1.018 67 V HN 0.351 nan 8.190 nan 0.000 0.530 68 F N 1.820 121.749 119.950 -0.036 0.000 3.127 68 F HA 0.470 4.997 4.527 0.000 0.000 0.356 68 F C -2.589 173.196 175.800 -0.026 0.000 1.208 68 F CA -1.377 56.607 58.000 -0.028 0.000 1.250 68 F CB 1.383 40.358 39.000 -0.042 0.000 1.581 68 F HN 0.417 nan 8.300 nan 0.000 0.691 69 P HA 0.097 nan 4.420 nan 0.000 0.269 69 P C -1.321 175.962 177.300 -0.028 0.000 1.205 69 P CA 0.431 63.456 63.100 -0.124 0.000 0.780 69 P CB 0.565 32.175 31.700 -0.150 0.000 0.858 70 D N 1.657 122.073 120.400 0.027 0.000 2.479 70 D HA 0.059 4.699 4.640 0.000 0.000 0.246 70 D C 0.798 177.150 176.300 0.087 0.000 1.336 70 D CA -0.473 53.554 54.000 0.046 0.000 0.967 70 D CB 1.292 42.090 40.800 -0.004 0.000 1.275 70 D HN 0.151 nan 8.370 nan 0.000 0.577 71 K N 0.547 121.011 120.400 0.107 0.000 2.218 71 K HA -0.096 4.224 4.320 0.000 0.000 0.205 71 K C -1.495 175.137 176.600 0.053 0.000 1.046 71 K CA 0.709 57.052 56.287 0.093 0.000 0.933 71 K CB -0.923 31.646 32.500 0.114 0.000 0.728 71 K HN 0.305 nan 8.250 nan 0.000 0.454 72 P HA 0.023 nan 4.420 nan 0.000 0.244 72 P C -0.634 176.716 177.300 0.084 0.000 1.723 72 P CA 0.349 63.489 63.100 0.068 0.000 1.110 72 P CB -0.352 31.393 31.700 0.075 0.000 1.972 73 I N 0.451 121.043 120.570 0.037 0.000 2.578 73 I HA 0.160 4.330 4.170 0.000 0.000 0.284 73 I C 0.703 176.802 176.117 -0.030 0.000 1.156 73 I CA -0.457 60.855 61.300 0.021 0.000 1.165 73 I CB -0.761 37.229 38.000 -0.018 0.000 1.567 73 I HN -0.018 nan 8.210 nan 0.000 0.546 74 T N 3.810 118.362 114.554 -0.004 0.000 2.939 74 T HA 0.013 4.363 4.350 0.000 0.000 0.312 74 T C 0.765 175.448 174.700 -0.027 0.000 1.064 74 T CA 0.842 62.933 62.100 -0.014 0.000 1.136 74 T CB 1.080 69.951 68.868 0.004 0.000 1.035 74 T HN 0.445 nan 8.240 nan 0.000 0.538 75 E N 1.444 121.624 120.200 -0.033 0.000 2.639 75 E HA 0.577 4.927 4.350 0.000 0.000 0.219 75 E C -0.340 176.247 176.600 -0.022 0.000 0.800 75 E CA -0.612 55.767 56.400 -0.034 0.000 1.002 75 E CB 1.262 30.935 29.700 -0.045 0.000 1.621 75 E HN 0.543 nan 8.360 nan 0.000 0.396 76 K N 0.452 120.839 120.400 -0.021 0.000 2.597 76 K HA 0.337 4.657 4.320 0.000 0.000 0.282 76 K C -2.620 173.972 176.600 -0.014 0.000 0.975 76 K CA -1.132 55.146 56.287 -0.015 0.000 0.867 76 K CB 1.682 34.174 32.500 -0.013 0.000 1.465 76 K HN 0.114 nan 8.250 nan 0.000 0.417 77 P HA 0.378 nan 4.420 nan 0.000 0.192 77 P C -0.247 177.049 177.300 -0.007 0.000 1.127 77 P CA -0.037 63.058 63.100 -0.007 0.000 0.797 77 P CB 0.646 32.343 31.700 -0.005 0.000 0.717 78 L N -1.953 119.266 121.223 -0.006 0.000 2.567 78 L HA 0.607 4.947 4.340 0.000 0.000 0.294 78 L C -0.715 176.152 176.870 -0.005 0.000 1.365 78 L CA -0.043 54.794 54.840 -0.006 0.000 0.669 78 L CB 0.168 42.224 42.059 -0.005 0.000 0.989 78 L HN 0.217 nan 8.230 nan 0.000 0.519 79 A N -0.791 122.026 122.820 -0.005 0.000 3.065 79 A HA 0.795 5.115 4.320 0.000 0.000 0.293 79 A C -0.169 177.412 177.584 -0.004 0.000 1.213 79 A CA -0.350 51.685 52.037 -0.004 0.000 0.667 79 A CB 0.517 19.515 19.000 -0.003 0.000 1.412 79 A HN -0.120 nan 8.150 nan 0.000 0.601 80 V N 0.206 120.117 119.914 -0.004 0.000 3.830 80 V HA 0.016 4.136 4.120 0.000 0.000 0.292 80 V C 0.909 177.001 176.094 -0.004 0.000 1.192 80 V CA 1.452 63.750 62.300 -0.004 0.000 1.317 80 V CB -0.266 31.555 31.823 -0.003 0.000 1.115 80 V HN 0.986 nan 8.190 nan 0.000 0.501 81 R N 1.041 121.539 120.500 -0.004 0.000 2.532 81 R HA 0.606 4.946 4.340 0.000 0.000 0.295 81 R C -0.044 176.254 176.300 -0.003 0.000 0.968 81 R CA -0.493 55.605 56.100 -0.004 0.000 0.916 81 R CB 0.679 30.977 30.300 -0.004 0.000 1.124 81 R HN 0.696 nan 8.270 nan 0.000 0.463 82 M N 3.020 122.619 119.600 -0.003 0.000 2.588 82 M HA -0.189 4.291 4.480 0.000 0.000 0.211 82 M C 0.838 177.136 176.300 -0.003 0.000 0.450 82 M CA 0.842 56.141 55.300 -0.002 0.000 0.601 82 M CB -1.781 30.818 32.600 -0.002 0.000 2.236 82 M HN 1.038 nan 8.290 nan 0.000 0.787 83 G N 0.646 109.445 108.800 -0.003 0.000 2.529 83 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 83 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 83 G C 1.365 176.263 174.900 -0.003 0.000 1.177 83 G CA 2.047 47.145 45.100 -0.003 0.000 0.773 83 G HN 0.613 nan 8.290 nan 0.000 0.573 84 K N -3.584 116.815 120.400 -0.002 0.000 2.159 84 K HA 0.153 4.473 4.320 0.000 0.000 0.154 84 K C 0.273 176.872 176.600 -0.001 0.000 2.479 84 K CA 0.869 57.155 56.287 -0.002 0.000 1.260 84 K CB -0.652 31.847 32.500 -0.003 0.000 2.751 84 K HN 1.349 nan 8.250 nan 0.000 0.414 85 G N 3.415 112.215 108.800 -0.000 0.000 2.897 85 G HA2 -0.123 3.837 3.960 0.000 0.000 0.436 85 G HA3 -0.123 3.837 3.960 0.000 0.000 0.436 85 G C -0.801 174.100 174.900 0.001 0.000 1.079 85 G CA 0.427 45.528 45.100 0.002 0.000 1.090 85 G HN 0.326 nan 8.290 nan 0.000 0.480 86 K N 1.086 121.485 120.400 -0.002 0.000 2.092 86 K HA 0.798 5.118 4.320 0.000 0.000 0.256 86 K C 1.314 177.911 176.600 -0.004 0.000 1.041 86 K CA -0.115 56.171 56.287 -0.002 0.000 1.070 86 K CB 0.731 33.229 32.500 -0.003 0.000 1.707 86 K HN 1.389 nan 8.250 nan 0.000 0.750 87 G N 1.279 110.076 108.800 -0.004 0.000 2.134 87 G HA2 -0.171 3.789 3.960 0.000 0.000 0.246 87 G HA3 -0.171 3.789 3.960 0.000 0.000 0.246 87 G C 0.196 175.084 174.900 -0.019 0.000 1.024 87 G CA 0.420 45.516 45.100 -0.006 0.000 0.895 87 G HN 0.719 nan 8.290 nan 0.000 0.420 88 N N 1.173 119.857 118.700 -0.026 0.000 2.454 88 N HA 0.061 4.801 4.740 0.000 0.000 0.177 88 N C 1.618 177.056 175.510 -0.120 0.000 1.049 88 N CA 0.390 53.408 53.050 -0.052 0.000 0.887 88 N CB 0.336 38.805 38.487 -0.029 0.000 1.095 88 N HN 0.730 nan 8.380 nan 0.000 0.446 89 V N 0.023 119.871 119.914 -0.109 0.000 1.645 89 V HA -0.427 3.693 4.120 0.000 0.000 0.045 89 V C 0.229 176.027 176.094 -0.494 0.000 0.716 89 V CA 2.616 64.830 62.300 -0.143 0.000 1.625 89 V CB -1.259 30.525 31.823 -0.066 0.000 1.729 89 V HN 0.825 nan 8.190 nan 0.000 0.794 90 E N -1.077 118.651 120.200 -0.785 0.000 2.469 90 E HA 0.720 5.070 4.350 0.000 0.000 0.237 90 E C -0.637 175.164 176.600 -1.332 0.000 0.840 90 E CA -0.299 54.958 56.400 -1.905 0.000 0.894 90 E CB 1.144 30.287 29.700 -0.927 0.000 1.681 90 E HN 0.558 nan 8.360 nan 0.000 0.401 91 Y N -2.058 118.290 120.300 0.079 0.000 3.095 91 Y HA 0.259 4.809 4.550 0.000 0.000 0.230 91 Y C -0.572 175.411 175.900 0.139 0.000 0.855 91 Y CA -1.476 56.670 58.100 0.077 0.000 1.133 91 Y CB -0.707 37.761 38.460 0.013 0.000 1.205 91 Y HN 0.582 nan 8.280 nan 0.000 0.609 92 W N 0.921 122.262 121.300 0.068 0.000 1.545 92 W HA 0.232 4.892 4.660 0.000 0.000 0.317 92 W C 0.488 177.028 176.519 0.036 0.000 1.429 92 W CA 0.306 57.680 57.345 0.048 0.000 1.706 92 W CB 0.278 29.747 29.460 0.015 0.000 1.496 92 W HN 0.062 nan 8.180 nan 0.000 0.793 93 V N 0.930 120.906 119.914 0.103 0.000 3.294 93 V HA 0.190 4.310 4.120 0.000 0.000 0.255 93 V C 0.836 176.665 176.094 -0.441 0.000 1.528 93 V CA 0.684 62.900 62.300 -0.140 0.000 1.086 93 V CB -0.364 31.495 31.823 0.061 0.000 0.906 93 V HN 1.154 nan 8.190 nan 0.000 0.433 94 A N 1.062 123.294 122.820 -0.980 0.000 2.925 94 A HA -0.188 4.132 4.320 0.000 0.000 0.265 94 A C 0.322 177.730 177.584 -0.292 0.000 1.419 94 A CA 1.216 52.782 52.037 -0.785 0.000 0.807 94 A CB -2.362 16.238 19.000 -0.667 0.000 1.043 94 A HN 1.014 nan 8.150 nan 0.000 0.600 95 L N -3.100 118.053 121.223 -0.118 0.000 2.454 95 L HA 0.859 5.199 4.340 0.000 0.000 0.256 95 L C 1.153 178.024 176.870 0.003 0.000 1.136 95 L CA -0.388 54.430 54.840 -0.036 0.000 0.804 95 L CB 0.615 42.681 42.059 0.012 0.000 1.181 95 L HN 0.305 nan 8.230 nan 0.000 0.469 96 I N -1.194 119.371 120.570 -0.009 0.000 3.269 96 I HA 0.163 4.333 4.170 0.000 0.000 0.274 96 I C 0.128 176.238 176.117 -0.011 0.000 1.013 96 I CA -0.220 61.078 61.300 -0.004 0.000 1.966 96 I CB 0.294 38.282 38.000 -0.020 0.000 1.717 96 I HN 0.550 nan 8.210 nan 0.000 0.421 97 Q N 0.945 120.728 119.800 -0.028 0.000 2.147 97 Q HA 0.338 4.678 4.340 0.000 0.000 0.287 97 Q C -2.676 173.293 176.000 -0.052 0.000 0.863 97 Q CA -0.861 54.919 55.803 -0.037 0.000 1.073 97 Q CB 1.271 29.988 28.738 -0.034 0.000 1.298 97 Q HN 0.246 nan 8.270 nan 0.000 0.411 98 P HA 0.411 nan 4.420 nan 0.000 0.287 98 P C 0.104 177.356 177.300 -0.080 0.000 1.279 98 P CA -0.515 62.540 63.100 -0.076 0.000 0.867 98 P CB 1.218 32.870 31.700 -0.081 0.000 1.127 99 G N 0.907 109.646 108.800 -0.102 0.000 2.503 99 G HA2 0.443 4.403 3.960 0.000 0.000 0.257 99 G HA3 0.443 4.403 3.960 0.000 0.000 0.257 99 G C -0.622 174.225 174.900 -0.088 0.000 1.214 99 G CA -0.395 44.638 45.100 -0.112 0.000 0.839 99 G HN 0.393 nan 8.290 nan 0.000 0.559 100 K N 1.364 121.725 120.400 -0.064 0.000 3.394 100 K HA 0.447 4.767 4.320 0.000 0.000 0.175 100 K C -0.000 176.606 176.600 0.011 0.000 1.047 100 K CA -0.373 55.901 56.287 -0.022 0.000 0.814 100 K CB 1.211 33.709 32.500 -0.003 0.000 0.803 100 K HN 0.275 nan 8.250 nan 0.000 0.522 101 V N -1.092 118.828 119.914 0.010 0.000 4.518 101 V HA 0.167 4.287 4.120 0.000 0.000 0.148 101 V C -0.835 175.327 176.094 0.112 0.000 1.333 101 V CA -0.361 61.973 62.300 0.057 0.000 1.088 101 V CB -0.004 31.867 31.823 0.080 0.000 1.192 101 V HN 0.247 nan 8.190 nan 0.000 0.625 102 L N -0.309 120.973 121.223 0.098 0.000 0.587 102 L HA -0.166 4.174 4.340 0.000 0.000 0.356 102 L C -1.203 175.862 176.870 0.324 0.000 0.984 102 L CA 0.905 55.887 54.840 0.237 0.000 1.223 102 L CB -0.972 41.256 42.059 0.281 0.000 0.012 102 L HN 0.515 nan 8.230 nan 0.000 0.092 103 Y N -0.164 120.382 120.300 0.410 0.000 2.323 103 Y HA 0.325 4.875 4.550 0.000 0.000 0.322 103 Y C 0.751 176.774 175.900 0.206 0.000 1.133 103 Y CA -0.590 57.687 58.100 0.295 0.000 1.093 103 Y CB 1.628 40.279 38.460 0.319 0.000 1.203 103 Y HN 0.694 nan 8.280 nan 0.000 0.427 104 E N 2.736 123.094 120.200 0.263 0.000 2.479 104 E HA 0.058 4.408 4.350 0.000 0.000 0.193 104 E C 0.082 176.756 176.600 0.123 0.000 1.049 104 E CA 0.175 56.642 56.400 0.112 0.000 0.870 104 E CB 0.641 30.231 29.700 -0.184 0.000 0.944 104 E HN 0.475 nan 8.360 nan 0.000 0.492 105 M N 0.277 120.012 119.600 0.224 0.000 2.653 105 M HA 0.301 4.781 4.480 0.000 0.000 0.262 105 M C -1.128 175.181 176.300 0.015 0.000 1.002 105 M CA -0.508 54.854 55.300 0.102 0.000 1.084 105 M CB 1.386 34.053 32.600 0.111 0.000 1.511 105 M HN -0.301 nan 8.290 nan 0.000 0.612 106 D N -0.755 119.613 120.400 -0.054 0.000 2.621 106 D HA 0.802 5.442 4.640 0.000 0.000 0.255 106 D C -0.658 175.547 176.300 -0.159 0.000 1.122 106 D CA 0.574 54.525 54.000 -0.083 0.000 1.096 106 D CB 1.213 41.986 40.800 -0.046 0.000 1.282 106 D HN 0.918 nan 8.370 nan 0.000 0.619 107 G N -1.069 107.650 108.800 -0.136 0.000 2.661 107 G HA2 -0.035 3.925 3.960 0.000 0.000 0.685 107 G HA3 -0.035 3.925 3.960 0.000 0.000 0.685 107 G C -0.304 174.477 174.900 -0.198 0.000 1.298 107 G CA -0.467 44.537 45.100 -0.159 0.000 0.855 107 G HN 0.883 nan 8.290 nan 0.000 0.560 108 V N -0.977 118.827 119.914 -0.183 0.000 2.393 108 V HA 0.356 4.476 4.120 0.000 0.000 0.257 108 V C -0.534 175.361 176.094 -0.332 0.000 1.040 108 V CA -0.124 62.058 62.300 -0.197 0.000 1.097 108 V CB 0.206 31.950 31.823 -0.133 0.000 1.101 108 V HN 0.572 nan 8.190 nan 0.000 0.479 109 P HA -0.144 nan 4.420 nan 0.000 0.212 109 P C 1.584 178.235 177.300 -1.081 0.000 1.178 109 P CA 1.834 64.356 63.100 -0.963 0.000 0.915 109 P CB 0.240 31.262 31.700 -1.129 0.000 0.788 110 E N 0.118 119.822 120.200 -0.827 0.000 2.065 110 E HA -0.255 4.095 4.350 0.000 0.000 0.201 110 E C 1.945 178.480 176.600 -0.109 0.000 1.016 110 E CA 1.235 57.494 56.400 -0.235 0.000 0.818 110 E CB -0.903 28.828 29.700 0.051 0.000 0.749 110 E HN 0.406 nan 8.360 nan 0.000 0.453 111 E N 0.293 120.415 120.200 -0.130 0.000 2.533 111 E HA -0.144 4.206 4.350 0.000 0.000 0.203 111 E C 1.040 177.591 176.600 -0.083 0.000 1.101 111 E CA 0.306 56.663 56.400 -0.071 0.000 0.894 111 E CB 0.072 29.728 29.700 -0.074 0.000 0.843 111 E HN 0.314 nan 8.360 nan 0.000 0.552 112 L N -1.540 119.602 121.223 -0.135 0.000 2.775 112 L HA 0.315 4.655 4.340 0.000 0.000 0.175 112 L C 1.430 178.338 176.870 0.063 0.000 1.110 112 L CA 0.318 55.096 54.840 -0.103 0.000 0.862 112 L CB -0.135 41.755 42.059 -0.281 0.000 1.381 112 L HN -0.088 nan 8.230 nan 0.000 0.499 113 A N 0.377 123.287 122.820 0.149 0.000 3.019 113 A HA 0.219 4.539 4.320 0.000 0.000 0.262 113 A C 1.290 179.104 177.584 0.384 0.000 1.509 113 A CA 0.197 52.498 52.037 0.441 0.000 1.159 113 A CB -0.554 18.982 19.000 0.893 0.000 1.042 113 A HN 0.306 nan 8.150 nan 0.000 0.641 114 R N -0.773 119.881 120.500 0.257 0.000 2.532 114 R HA 0.070 4.410 4.340 0.000 0.000 0.312 114 R C -0.013 176.414 176.300 0.212 0.000 0.923 114 R CA 0.307 56.563 56.100 0.260 0.000 1.115 114 R CB 0.378 30.822 30.300 0.240 0.000 1.703 114 R HN 0.418 nan 8.270 nan 0.000 0.498 115 E N 0.265 120.555 120.200 0.149 0.000 2.516 115 E HA 0.096 4.446 4.350 0.000 0.000 0.199 115 E C 1.094 177.744 176.600 0.084 0.000 1.069 115 E CA 0.865 57.321 56.400 0.093 0.000 0.876 115 E CB 0.396 30.136 29.700 0.067 0.000 0.843 115 E HN 0.360 nan 8.360 nan 0.000 0.530 116 A N -0.486 122.415 122.820 0.135 0.000 2.259 116 A HA 0.094 4.414 4.320 0.000 0.000 0.213 116 A C 1.553 179.233 177.584 0.160 0.000 1.209 116 A CA -0.222 51.886 52.037 0.117 0.000 0.910 116 A CB -0.355 18.720 19.000 0.125 0.000 0.946 116 A HN 0.314 nan 8.150 nan 0.000 0.497 117 F N 1.973 121.962 119.950 0.065 0.000 2.087 117 F HA -0.232 4.295 4.527 0.000 0.000 0.299 117 F C 1.579 177.403 175.800 0.041 0.000 1.100 117 F CA 2.360 60.393 58.000 0.054 0.000 1.226 117 F CB -0.574 38.462 39.000 0.059 0.000 0.983 117 F HN 0.143 nan 8.300 nan 0.000 0.479 118 K N 0.278 120.416 120.400 -0.438 0.000 2.515 118 K HA 0.008 4.328 4.320 0.000 0.000 0.196 118 K C 1.347 177.843 176.600 -0.173 0.000 1.038 118 K CA 0.613 56.583 56.287 -0.529 0.000 0.967 118 K CB -0.448 31.787 32.500 -0.442 0.000 0.780 118 K HN 0.324 nan 8.250 nan 0.000 0.483 119 L N -0.432 120.763 121.223 -0.047 0.000 2.628 119 L HA 0.354 4.694 4.340 0.000 0.000 0.229 119 L C 0.111 177.013 176.870 0.054 0.000 1.137 119 L CA -0.002 54.841 54.840 0.005 0.000 0.909 119 L CB -0.857 41.212 42.059 0.017 0.000 1.137 119 L HN -0.019 nan 8.230 nan 0.000 0.470 120 A N -0.910 121.978 122.820 0.112 0.000 2.330 120 A HA 0.715 5.035 4.320 0.000 0.000 0.327 120 A C 0.993 178.675 177.584 0.163 0.000 1.155 120 A CA 0.138 52.266 52.037 0.152 0.000 0.803 120 A CB 1.255 20.379 19.000 0.207 0.000 1.208 120 A HN 0.163 nan 8.150 nan 0.000 0.477 121 A N 1.616 124.505 122.820 0.115 0.000 2.119 121 A HA 0.490 4.810 4.320 0.000 0.000 0.216 121 A C 1.363 179.015 177.584 0.113 0.000 1.152 121 A CA 1.417 53.510 52.037 0.094 0.000 0.708 121 A CB -0.418 18.613 19.000 0.052 0.000 0.805 121 A HN 1.571 nan 8.150 nan 0.000 0.460 122 A N -0.144 122.749 122.820 0.123 0.000 2.378 122 A HA 0.672 4.992 4.320 0.000 0.000 0.293 122 A C 0.123 177.766 177.584 0.099 0.000 1.250 122 A CA -0.534 51.562 52.037 0.097 0.000 0.915 122 A CB 0.510 19.556 19.000 0.076 0.000 1.402 122 A HN 0.314 nan 8.150 nan 0.000 0.502 123 K N -0.646 119.755 120.400 0.002 0.000 2.281 123 K HA 0.757 5.077 4.320 0.000 0.000 0.242 123 K C -1.447 175.014 176.600 -0.232 0.000 0.971 123 K CA -0.501 55.695 56.287 -0.152 0.000 0.834 123 K CB 2.088 34.529 32.500 -0.099 0.000 1.181 123 K HN 0.756 nan 8.250 nan 0.000 0.435 124 L N -1.637 119.327 121.223 -0.431 0.000 2.787 124 L HA 0.487 4.827 4.340 0.000 0.000 0.260 124 L C -3.246 173.432 176.870 -0.320 0.000 0.921 124 L CA -1.792 52.863 54.840 -0.309 0.000 0.984 124 L CB 1.504 43.428 42.059 -0.225 0.000 1.519 124 L HN 0.386 nan 8.230 nan 0.000 0.452 125 P HA 0.477 nan 4.420 nan 0.000 0.283 125 P C 1.038 178.311 177.300 -0.044 0.000 1.278 125 P CA -0.909 62.133 63.100 -0.096 0.000 0.834 125 P CB 1.212 32.874 31.700 -0.063 0.000 1.150 126 I N -2.898 117.695 120.570 0.038 0.000 3.010 126 I HA -0.053 4.117 4.170 0.000 0.000 0.271 126 I C 0.785 176.941 176.117 0.065 0.000 1.293 126 I CA 0.375 61.773 61.300 0.164 0.000 1.452 126 I CB -0.439 37.701 38.000 0.234 0.000 1.082 126 I HN 0.188 nan 8.210 nan 0.000 0.484 127 K N 3.059 123.426 120.400 -0.055 0.000 2.462 127 K HA -0.236 4.084 4.320 0.000 0.000 0.249 127 K C 0.590 177.120 176.600 -0.116 0.000 1.067 127 K CA 1.446 57.671 56.287 -0.104 0.000 1.118 127 K CB 0.202 32.605 32.500 -0.163 0.000 0.712 127 K HN 0.706 nan 8.250 nan 0.000 0.426 128 T N 0.811 115.376 114.554 0.018 0.000 3.367 128 T HA 0.194 4.544 4.350 0.000 0.000 0.330 128 T C 0.827 175.608 174.700 0.135 0.000 1.269 128 T CA 0.442 62.630 62.100 0.147 0.000 0.912 128 T CB 0.647 69.594 68.868 0.130 0.000 2.087 128 T HN 0.635 nan 8.240 nan 0.000 0.562 129 T N -0.884 113.774 114.554 0.174 0.000 2.852 129 T HA 0.444 4.794 4.350 0.000 0.000 0.281 129 T C -0.568 174.243 174.700 0.187 0.000 0.993 129 T CA -0.831 61.380 62.100 0.186 0.000 0.933 129 T CB -0.300 68.695 68.868 0.211 0.000 1.187 129 T HN 0.384 nan 8.240 nan 0.000 0.559 130 F N 2.179 122.180 119.950 0.085 0.000 2.548 130 F HA 0.097 4.624 4.527 0.000 0.000 0.403 130 F C 0.304 176.131 175.800 0.044 0.000 1.004 130 F CA -0.055 57.982 58.000 0.062 0.000 1.177 130 F CB -0.121 38.922 39.000 0.071 0.000 0.974 130 F HN 0.104 nan 8.300 nan 0.000 0.541 131 V N 5.938 126.089 119.914 0.396 0.000 2.258 131 V HA 0.156 4.276 4.120 0.000 0.000 0.258 131 V C 0.573 176.749 176.094 0.136 0.000 1.121 131 V CA -0.020 62.397 62.300 0.195 0.000 0.942 131 V CB 0.443 32.342 31.823 0.125 0.000 1.170 131 V HN 0.885 nan 8.190 nan 0.000 0.487 132 T N 3.083 117.678 114.554 0.068 0.000 3.393 132 T HA 0.289 4.639 4.350 0.000 0.000 0.298 132 T C 0.390 175.093 174.700 0.005 0.000 1.004 132 T CA 0.027 62.129 62.100 0.003 0.000 0.956 132 T CB -0.183 68.637 68.868 -0.080 0.000 1.182 132 T HN 0.654 nan 8.240 nan 0.000 0.497 133 K N 0.211 120.629 120.400 0.030 0.000 2.023 133 K HA 0.295 4.615 4.320 0.000 0.000 0.310 133 K C -1.055 175.568 176.600 0.038 0.000 1.445 133 K CA 0.549 56.852 56.287 0.027 0.000 0.732 133 K CB 0.861 33.374 32.500 0.022 0.000 3.390 133 K HN 0.361 nan 8.250 nan 0.000 1.134 134 T N -1.523 113.058 114.554 0.045 0.000 2.606 134 T HA 0.257 4.607 4.350 0.000 0.000 0.246 134 T C -0.359 174.370 174.700 0.049 0.000 2.105 134 T CA -0.274 61.857 62.100 0.051 0.000 0.967 134 T CB 0.088 68.981 68.868 0.041 0.000 2.295 134 T HN 0.178 nan 8.240 nan 0.000 0.402 135 V N 0.775 120.719 119.914 0.050 0.000 4.665 135 V HA 0.915 5.035 4.120 0.000 0.000 0.293 135 V C 0.691 176.807 176.094 0.036 0.000 1.444 135 V CA -0.538 61.789 62.300 0.045 0.000 0.868 135 V CB 0.877 32.733 31.823 0.055 0.000 1.311 135 V HN 1.501 nan 8.190 nan 0.000 0.455 136 M N 0.000 119.620 119.600 0.034 0.000 2.572 136 M HA 0.000 4.480 4.480 0.000 0.000 0.227 136 M CA 0.000 55.317 55.300 0.028 0.000 0.988 136 M CB 0.000 32.617 32.600 0.028 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411