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 3i20_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 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 L N 3.496 124.650 121.223 -0.114 0.000 3.037 2 L HA 0.113 4.453 4.340 0.000 0.000 0.524 2 L C -1.553 175.054 176.870 -0.439 0.000 1.002 2 L CA 0.812 55.491 54.840 -0.269 0.000 1.123 2 L CB -0.104 41.761 42.059 -0.322 0.000 1.999 2 L HN 0.905 nan 8.230 nan 0.000 1.065 3 Q N 3.246 122.788 119.800 -0.430 0.000 2.889 3 Q HA 0.582 4.922 4.340 0.000 0.000 0.262 3 Q C -2.893 173.025 176.000 -0.136 0.000 0.966 3 Q CA -1.636 53.867 55.803 -0.502 0.000 0.858 3 Q CB 0.589 28.907 28.738 -0.701 0.000 1.845 3 Q HN 0.255 nan 8.270 nan 0.000 0.464 4 P HA -0.037 nan 4.420 nan 0.000 0.258 4 P C -0.425 176.763 177.300 -0.186 0.000 1.172 4 P CA 0.285 63.260 63.100 -0.207 0.000 0.762 4 P CB 0.418 31.878 31.700 -0.399 0.000 0.764 5 K N 2.403 122.746 120.400 -0.095 0.000 2.519 5 K HA -0.047 4.273 4.320 0.000 0.000 0.196 5 K C 0.965 177.528 176.600 -0.061 0.000 1.041 5 K CA 0.637 56.885 56.287 -0.065 0.000 0.954 5 K CB 0.126 32.596 32.500 -0.050 0.000 0.774 5 K HN 0.409 nan 8.250 nan 0.000 0.480 6 R N -0.165 120.286 120.500 -0.082 0.000 3.231 6 R HA 0.025 4.365 4.340 0.000 0.000 0.279 6 R C -1.919 174.345 176.300 -0.060 0.000 0.990 6 R CA -0.213 55.856 56.100 -0.053 0.000 0.879 6 R CB 1.112 31.381 30.300 -0.051 0.000 1.289 6 R HN 0.145 nan 8.270 nan 0.000 0.529 7 T N -0.282 114.257 114.554 -0.026 0.000 2.889 7 T HA 0.336 4.686 4.350 0.000 0.000 0.315 7 T C -0.107 174.554 174.700 -0.065 0.000 1.291 7 T CA -1.018 61.077 62.100 -0.009 0.000 1.028 7 T CB 1.791 70.719 68.868 0.101 0.000 1.235 7 T HN 0.445 nan 8.240 nan 0.000 0.491 8 K N -0.020 120.304 120.400 -0.126 0.000 2.365 8 K HA 0.412 4.732 4.320 0.000 0.000 0.199 8 K C -0.619 175.531 176.600 -0.750 0.000 1.045 8 K CA 0.588 56.636 56.287 -0.399 0.000 0.962 8 K CB -0.248 32.008 32.500 -0.406 0.000 0.759 8 K HN 0.588 nan 8.250 nan 0.000 0.469 9 F N -1.114 118.858 119.950 0.036 0.000 2.591 9 F HA 0.373 4.900 4.527 0.000 0.000 0.309 9 F C 1.093 176.930 175.800 0.061 0.000 1.098 9 F CA -1.189 56.829 58.000 0.029 0.000 0.937 9 F CB 1.530 40.530 39.000 -0.001 0.000 1.250 9 F HN -0.420 nan 8.300 nan 0.000 0.447 10 R N 1.074 121.718 120.500 0.240 0.000 2.075 10 R HA 0.083 4.423 4.340 0.000 0.000 0.232 10 R C -0.251 176.111 176.300 0.102 0.000 1.126 10 R CA 1.292 57.484 56.100 0.153 0.000 0.963 10 R CB 0.067 30.426 30.300 0.098 0.000 0.858 10 R HN 0.643 nan 8.270 nan 0.000 0.435 11 K N -0.585 119.861 120.400 0.076 0.000 2.385 11 K HA 0.413 4.733 4.320 0.000 0.000 0.248 11 K C -0.519 176.072 176.600 -0.015 0.000 0.955 11 K CA -0.566 55.713 56.287 -0.012 0.000 0.816 11 K CB 2.627 35.106 32.500 -0.035 0.000 1.250 11 K HN -0.118 nan 8.250 nan 0.000 0.434 12 M N 1.462 121.040 119.600 -0.036 0.000 2.535 12 M HA 0.256 4.736 4.480 0.000 0.000 0.314 12 M C 0.848 177.157 176.300 0.015 0.000 1.153 12 M CA -0.530 54.752 55.300 -0.029 0.000 0.924 12 M CB 1.568 34.182 32.600 0.025 0.000 1.710 12 M HN 0.754 nan 8.290 nan 0.000 0.451 13 H N 1.484 120.523 119.070 -0.053 0.000 2.685 13 H HA -0.259 4.297 4.556 0.000 0.000 0.296 13 H C 1.349 176.650 175.328 -0.044 0.000 1.042 13 H CA 2.651 58.668 56.048 -0.052 0.000 1.090 13 H CB 0.344 30.075 29.762 -0.051 0.000 1.458 13 H HN 0.628 nan 8.280 nan 0.000 0.700 14 K N -3.071 117.393 120.400 0.105 0.000 1.048 14 K HA -0.075 4.245 4.320 0.000 0.000 0.073 14 K C 0.947 177.557 176.600 0.017 0.000 2.468 14 K CA 0.840 57.143 56.287 0.027 0.000 1.004 14 K CB -0.897 31.599 32.500 -0.007 0.000 2.754 14 K HN 0.575 nan 8.250 nan 0.000 0.320 15 G N 2.003 110.808 108.800 0.009 0.000 2.477 15 G HA2 -0.308 3.652 3.960 0.000 0.000 0.857 15 G HA3 -0.308 3.652 3.960 0.000 0.000 0.857 15 G C -0.196 174.704 174.900 0.000 0.000 1.399 15 G CA 1.155 46.254 45.100 -0.002 0.000 0.897 15 G HN 0.356 nan 8.290 nan 0.000 0.509 16 R N -1.061 119.442 120.500 0.006 0.000 3.084 16 R HA 0.522 4.862 4.340 0.000 0.000 0.234 16 R C -0.355 175.953 176.300 0.014 0.000 1.433 16 R CA -0.957 55.147 56.100 0.007 0.000 1.053 16 R CB 0.330 30.631 30.300 0.002 0.000 1.449 16 R HN 0.508 nan 8.270 nan 0.000 0.505 17 N N 0.373 119.081 118.700 0.013 0.000 2.622 17 N HA 0.171 4.912 4.740 0.000 0.000 0.304 17 N C -0.903 174.616 175.510 0.014 0.000 1.844 17 N CA -0.076 52.983 53.050 0.016 0.000 0.886 17 N CB 0.446 38.944 38.487 0.019 0.000 1.366 17 N HN 0.288 nan 8.380 nan 0.000 0.491 18 R N -0.416 120.091 120.500 0.011 0.000 2.580 18 R HA 0.692 5.032 4.340 0.000 0.000 0.267 18 R C 0.520 176.826 176.300 0.010 0.000 1.125 18 R CA 0.138 56.243 56.100 0.009 0.000 1.188 18 R CB 0.372 30.676 30.300 0.007 0.000 1.155 18 R HN 0.216 nan 8.270 nan 0.000 0.586 19 G N -0.165 108.640 108.800 0.008 0.000 2.746 19 G HA2 -0.174 3.786 3.960 0.000 0.000 0.685 19 G HA3 -0.174 3.786 3.960 0.000 0.000 0.685 19 G C -1.141 173.764 174.900 0.007 0.000 1.350 19 G CA -1.070 44.035 45.100 0.007 0.000 0.837 19 G HN 0.218 nan 8.290 nan 0.000 0.564 20 L N 0.928 122.155 121.223 0.006 0.000 2.399 20 L HA 0.730 5.070 4.340 0.000 0.000 0.266 20 L C 1.623 178.496 176.870 0.005 0.000 1.114 20 L CA 0.361 55.204 54.840 0.005 0.000 0.804 20 L CB 0.770 42.831 42.059 0.004 0.000 1.146 20 L HN 1.452 nan 8.230 nan 0.000 0.451 21 A N 1.925 124.748 122.820 0.004 0.000 2.386 21 A HA 0.271 4.591 4.320 0.000 0.000 0.246 21 A C 0.812 178.397 177.584 0.002 0.000 1.089 21 A CA 0.025 52.064 52.037 0.003 0.000 0.790 21 A CB 0.417 19.417 19.000 0.001 0.000 1.042 21 A HN 0.809 nan 8.150 nan 0.000 0.497 22 Q N 0.668 120.470 119.800 0.003 0.000 2.514 22 Q HA 0.103 4.443 4.340 0.000 0.000 0.208 22 Q C 1.381 177.382 176.000 0.001 0.000 0.938 22 Q CA 1.028 56.833 55.803 0.002 0.000 0.892 22 Q CB -0.575 28.166 28.738 0.005 0.000 1.050 22 Q HN 0.906 nan 8.270 nan 0.000 0.595 23 G N 1.546 110.349 108.800 0.005 0.000 2.734 23 G HA2 0.086 4.046 3.960 0.000 0.000 0.287 23 G HA3 0.086 4.046 3.960 0.000 0.000 0.287 23 G C 0.474 175.373 174.900 -0.001 0.000 0.728 23 G CA 0.514 45.620 45.100 0.009 0.000 1.999 23 G HN 0.199 nan 8.290 nan 0.000 0.535 24 T N 0.637 115.186 114.554 -0.009 0.000 3.022 24 T HA 0.156 4.506 4.350 0.000 0.000 0.250 24 T C 0.173 174.858 174.700 -0.025 0.000 1.060 24 T CA 0.568 62.659 62.100 -0.016 0.000 1.013 24 T CB -0.007 68.852 68.868 -0.014 0.000 0.982 24 T HN 0.605 nan 8.240 nan 0.000 0.508 25 D N -0.153 120.228 120.400 -0.030 0.000 2.596 25 D HA 0.377 5.017 4.640 0.000 0.000 0.234 25 D C -0.901 175.365 176.300 -0.057 0.000 1.181 25 D CA -0.721 53.252 54.000 -0.045 0.000 0.856 25 D CB 1.109 41.879 40.800 -0.049 0.000 1.498 25 D HN -0.101 nan 8.370 nan 0.000 0.446 26 V N 1.058 120.928 119.914 -0.073 0.000 2.434 26 V HA 0.290 4.410 4.120 0.000 0.000 0.281 26 V C 0.617 176.620 176.094 -0.152 0.000 1.005 26 V CA 0.557 62.802 62.300 -0.093 0.000 1.089 26 V CB 0.075 31.835 31.823 -0.106 0.000 0.978 26 V HN 0.753 nan 8.190 nan 0.000 0.474 27 S N 2.422 118.007 115.700 -0.193 0.000 2.977 27 S HA 0.446 4.916 4.470 0.000 0.000 0.250 27 S C 0.019 174.116 174.600 -0.838 0.000 1.005 27 S CA -0.374 57.578 58.200 -0.413 0.000 1.081 27 S CB -0.056 62.903 63.200 -0.403 0.000 1.018 27 S HN 0.518 nan 8.310 nan 0.000 0.539 28 F N 0.987 120.582 119.950 -0.591 0.000 1.975 28 F HA 0.512 5.039 4.527 0.000 0.000 0.259 28 F C 1.684 176.746 175.800 -1.230 0.000 1.011 28 F CA -0.001 57.352 58.000 -1.079 0.000 1.196 28 F CB -0.439 37.402 39.000 -1.931 0.000 1.427 28 F HN 0.394 nan 8.300 nan 0.000 0.669 29 G N -0.328 107.956 108.800 -0.861 0.000 2.543 29 G HA2 0.377 4.337 3.960 0.000 0.000 0.267 29 G HA3 0.377 4.337 3.960 0.000 0.000 0.267 29 G C 0.600 175.376 174.900 -0.207 0.000 1.406 29 G CA 0.249 45.160 45.100 -0.315 0.000 1.048 29 G HN 0.112 nan 8.290 nan 0.000 0.548 30 S N -1.295 114.279 115.700 -0.210 0.000 2.475 30 S HA 0.321 4.791 4.470 0.000 0.000 0.224 30 S C -0.169 173.970 174.600 -0.768 0.000 1.042 30 S CA 0.301 58.150 58.200 -0.586 0.000 0.935 30 S CB 0.014 62.694 63.200 -0.867 0.000 0.801 30 S HN 0.331 nan 8.310 nan 0.000 0.509 31 F N 0.527 120.549 119.950 0.121 0.000 2.563 31 F HA 0.720 5.247 4.527 0.000 0.000 0.316 31 F C 0.536 176.386 175.800 0.083 0.000 1.076 31 F CA -1.015 57.015 58.000 0.051 0.000 0.921 31 F CB 1.720 40.829 39.000 0.182 0.000 1.209 31 F HN 0.023 nan 8.300 nan 0.000 0.462 32 G N 1.244 109.994 108.800 -0.083 0.000 2.569 32 G HA2 0.638 4.598 3.960 0.000 0.000 0.300 32 G HA3 0.638 4.598 3.960 0.000 0.000 0.300 32 G C -2.118 172.359 174.900 -0.705 0.000 1.269 32 G CA -0.785 44.151 45.100 -0.274 0.000 0.959 32 G HN 0.676 nan 8.290 nan 0.000 0.478 33 L N 1.464 122.265 121.223 -0.703 0.000 2.337 33 L HA 0.460 4.800 4.340 0.000 0.000 0.269 33 L C 0.190 176.938 176.870 -0.204 0.000 1.018 33 L CA -0.611 53.900 54.840 -0.549 0.000 0.876 33 L CB 0.876 42.573 42.059 -0.602 0.000 1.236 33 L HN 0.469 nan 8.230 nan 0.000 0.436 34 K N 2.042 122.362 120.400 -0.134 0.000 2.098 34 K HA 0.537 4.857 4.320 0.000 0.000 0.257 34 K C 0.687 177.272 176.600 -0.025 0.000 0.999 34 K CA 0.194 56.442 56.287 -0.065 0.000 0.924 34 K CB 1.789 34.261 32.500 -0.046 0.000 1.028 34 K HN 0.650 nan 8.250 nan 0.000 0.466 35 A N 1.676 124.488 122.820 -0.014 0.000 2.532 35 A HA 0.027 4.347 4.320 0.000 0.000 0.180 35 A C 1.063 178.654 177.584 0.011 0.000 1.274 35 A CA 1.452 53.490 52.037 0.003 0.000 0.785 35 A CB -0.512 18.488 19.000 0.001 0.000 0.945 35 A HN 0.759 nan 8.150 nan 0.000 0.536 36 V N -3.354 116.567 119.914 0.012 0.000 0.340 36 V HA -0.082 4.038 4.120 0.000 0.000 0.093 36 V C 0.691 176.795 176.094 0.017 0.000 2.871 36 V CA 0.845 63.154 62.300 0.016 0.000 3.881 36 V CB -1.584 30.252 31.823 0.022 0.000 1.122 36 V HN 1.591 nan 8.190 nan 0.000 1.182 37 G N -0.370 108.441 108.800 0.018 0.000 2.533 37 G HA2 0.720 4.681 3.960 0.000 0.000 0.304 37 G HA3 0.720 4.681 3.960 0.000 0.000 0.304 37 G C -1.061 173.850 174.900 0.018 0.000 1.263 37 G CA -0.456 44.654 45.100 0.018 0.000 0.964 37 G HN 0.285 nan 8.290 nan 0.000 0.479 38 R N -0.541 119.970 120.500 0.017 0.000 2.553 38 R HA 0.720 5.060 4.340 0.000 0.000 0.263 38 R C 0.621 176.934 176.300 0.022 0.000 1.066 38 R CA 0.871 56.982 56.100 0.018 0.000 1.135 38 R CB 1.270 31.579 30.300 0.016 0.000 1.148 38 R HN 1.220 nan 8.270 nan 0.000 0.558 39 G N 0.562 109.377 108.800 0.025 0.000 2.278 39 G HA2 0.025 3.985 3.960 0.000 0.000 0.265 39 G HA3 0.025 3.985 3.960 0.000 0.000 0.265 39 G C -1.829 173.094 174.900 0.037 0.000 1.329 39 G CA -0.708 44.410 45.100 0.031 0.000 1.017 39 G HN 0.699 nan 8.290 nan 0.000 0.472 40 R N -0.672 119.856 120.500 0.047 0.000 2.584 40 R HA 0.739 5.079 4.340 0.000 0.000 0.276 40 R C -0.933 175.408 176.300 0.068 0.000 1.046 40 R CA -1.039 55.096 56.100 0.059 0.000 0.906 40 R CB 1.624 31.967 30.300 0.070 0.000 1.215 40 R HN 0.565 nan 8.270 nan 0.000 0.449 41 L N 1.527 122.789 121.223 0.065 0.000 2.334 41 L HA 0.613 4.953 4.340 0.000 0.000 0.273 41 L C 0.305 177.227 176.870 0.086 0.000 1.013 41 L CA -1.036 53.844 54.840 0.067 0.000 0.816 41 L CB 2.293 44.379 42.059 0.045 0.000 1.278 41 L HN 0.935 nan 8.230 nan 0.000 0.431 42 T N -1.878 112.734 114.554 0.098 0.000 3.331 42 T HA 0.538 4.888 4.350 0.000 0.000 0.282 42 T C 0.767 175.542 174.700 0.125 0.000 1.010 42 T CA 0.178 62.371 62.100 0.155 0.000 0.928 42 T CB 0.940 69.908 68.868 0.166 0.000 1.154 42 T HN 0.942 nan 8.240 nan 0.000 0.516 43 A N 2.475 125.330 122.820 0.059 0.000 1.344 43 A HA -0.361 3.959 4.320 0.000 0.000 0.222 43 A C 1.824 179.429 177.584 0.036 0.000 0.391 43 A CA 1.786 53.835 52.037 0.020 0.000 1.096 43 A CB -1.881 17.147 19.000 0.046 0.000 1.468 43 A HN 0.498 nan 8.150 nan 0.000 0.722 44 R N 0.041 120.572 120.500 0.051 0.000 2.241 44 R HA -0.098 4.242 4.340 0.000 0.000 0.224 44 R C 2.385 178.706 176.300 0.035 0.000 1.101 44 R CA 1.645 57.764 56.100 0.033 0.000 0.995 44 R CB -0.212 30.096 30.300 0.014 0.000 0.870 44 R HN 0.881 nan 8.270 nan 0.000 0.463 45 Q N 0.035 119.863 119.800 0.047 0.000 2.042 45 Q HA -0.068 4.272 4.340 0.000 0.000 0.194 45 Q C 2.216 178.272 176.000 0.094 0.000 0.978 45 Q CA 1.039 56.878 55.803 0.060 0.000 0.828 45 Q CB -0.245 28.531 28.738 0.062 0.000 0.901 45 Q HN 0.235 nan 8.270 nan 0.000 0.461 46 I N 0.551 121.180 120.570 0.099 0.000 2.094 46 I HA -0.374 3.796 4.170 0.000 0.000 0.236 46 I C 2.006 178.230 176.117 0.179 0.000 1.016 46 I CA 1.846 63.243 61.300 0.162 0.000 1.294 46 I CB -0.829 37.198 38.000 0.046 0.000 1.006 46 I HN 0.074 nan 8.210 nan 0.000 0.397 47 E N 1.091 121.347 120.200 0.095 0.000 2.103 47 E HA -0.395 3.955 4.350 0.000 0.000 0.229 47 E C 2.337 178.975 176.600 0.064 0.000 1.061 47 E CA 2.282 58.724 56.400 0.070 0.000 0.916 47 E CB -1.151 28.570 29.700 0.036 0.000 0.806 47 E HN 0.690 nan 8.360 nan 0.000 0.489 48 A N 1.038 123.888 122.820 0.050 0.000 1.985 48 A HA -0.305 4.015 4.320 0.000 0.000 0.223 48 A C 2.369 179.971 177.584 0.029 0.000 1.189 48 A CA 3.418 55.476 52.037 0.034 0.000 0.658 48 A CB -0.790 18.230 19.000 0.032 0.000 0.820 48 A HN 0.391 nan 8.150 nan 0.000 0.464 49 A N -1.092 121.758 122.820 0.051 0.000 1.855 49 A HA -0.045 4.275 4.320 0.000 0.000 0.213 49 A C 2.208 179.740 177.584 -0.087 0.000 1.195 49 A CA 1.463 53.498 52.037 -0.004 0.000 0.610 49 A CB -0.540 18.493 19.000 0.054 0.000 0.837 49 A HN 0.551 nan 8.150 nan 0.000 0.444 50 R N -0.332 120.159 120.500 -0.015 0.000 2.113 50 R HA -0.215 4.125 4.340 0.000 0.000 0.244 50 R C 2.366 178.648 176.300 -0.029 0.000 1.142 50 R CA 1.842 57.933 56.100 -0.014 0.000 0.953 50 R CB -0.284 30.084 30.300 0.115 0.000 0.860 50 R HN 0.438 nan 8.270 nan 0.000 0.438 51 R N 0.028 120.524 120.500 -0.008 0.000 2.082 51 R HA -0.125 4.215 4.340 0.000 0.000 0.234 51 R C 2.350 178.635 176.300 -0.024 0.000 1.136 51 R CA 1.476 57.569 56.100 -0.011 0.000 0.935 51 R CB -0.938 29.361 30.300 -0.002 0.000 0.842 51 R HN 0.336 nan 8.270 nan 0.000 0.430 52 A N 1.549 124.354 122.820 -0.026 0.000 1.873 52 A HA -0.247 4.073 4.320 0.000 0.000 0.218 52 A C 2.365 179.923 177.584 -0.044 0.000 1.193 52 A CA 1.925 53.945 52.037 -0.028 0.000 0.629 52 A CB -0.632 18.355 19.000 -0.021 0.000 0.826 52 A HN 0.282 nan 8.150 nan 0.000 0.447 53 M N -0.796 118.764 119.600 -0.066 0.000 2.163 53 M HA -0.201 4.279 4.480 0.000 0.000 0.258 53 M C 2.164 178.420 176.300 -0.074 0.000 1.071 53 M CA 2.427 57.679 55.300 -0.080 0.000 1.093 53 M CB -0.676 31.853 32.600 -0.117 0.000 1.285 53 M HN 0.559 nan 8.290 nan 0.000 0.420 54 T N -0.060 114.459 114.554 -0.058 0.000 2.261 54 T HA -0.250 4.100 4.350 0.000 0.000 0.201 54 T C 0.728 175.401 174.700 -0.045 0.000 1.646 54 T CA 1.456 63.528 62.100 -0.046 0.000 1.326 54 T CB -0.616 68.232 68.868 -0.033 0.000 0.876 54 T HN 0.360 nan 8.240 nan 0.000 0.378 55 R N 2.319 122.799 120.500 -0.034 0.000 4.314 55 R HA 0.112 4.452 4.340 0.000 0.000 0.237 55 R C 0.149 176.428 176.300 -0.036 0.000 0.670 55 R CA 0.738 56.820 56.100 -0.031 0.000 0.943 55 R CB -1.207 29.079 30.300 -0.024 0.000 0.942 55 R HN 0.561 nan 8.270 nan 0.000 0.334 56 A N 1.748 124.542 122.820 -0.043 0.000 1.902 56 A HA -0.032 4.288 4.320 0.000 0.000 0.171 56 A C 0.887 178.437 177.584 -0.056 0.000 2.094 56 A CA 0.100 52.107 52.037 -0.049 0.000 1.626 56 A CB -0.510 18.454 19.000 -0.060 0.000 1.568 56 A HN 0.691 nan 8.150 nan 0.000 0.280 57 V N -1.223 118.655 119.914 -0.059 0.000 3.647 57 V HA 0.370 4.490 4.120 0.000 0.000 0.279 57 V C 0.845 176.918 176.094 -0.036 0.000 1.314 57 V CA 1.071 63.340 62.300 -0.052 0.000 1.125 57 V CB -0.614 31.175 31.823 -0.058 0.000 0.907 57 V HN 0.572 nan 8.190 nan 0.000 0.434 58 K N 0.535 120.914 120.400 -0.035 0.000 1.779 58 K HA -0.366 3.954 4.320 0.000 0.000 0.128 58 K C 1.498 178.082 176.600 -0.027 0.000 1.288 58 K CA 2.391 58.661 56.287 -0.028 0.000 0.398 58 K CB -1.382 31.104 32.500 -0.023 0.000 0.609 58 K HN 0.442 nan 8.250 nan 0.000 0.874 59 R N 2.272 122.759 120.500 -0.022 0.000 2.151 59 R HA -0.119 4.221 4.340 0.000 0.000 0.220 59 R C 0.353 176.640 176.300 -0.022 0.000 1.120 59 R CA 1.847 57.935 56.100 -0.021 0.000 0.882 59 R CB -0.507 29.784 30.300 -0.015 0.000 0.806 59 R HN 0.541 nan 8.270 nan 0.000 0.440 60 Q N 0.170 119.961 119.800 -0.015 0.000 2.493 60 Q HA 0.083 4.423 4.340 0.000 0.000 0.342 60 Q C 0.402 176.396 176.000 -0.009 0.000 1.345 60 Q CA 0.408 56.206 55.803 -0.007 0.000 1.045 60 Q CB -0.319 28.421 28.738 0.003 0.000 1.295 60 Q HN 0.696 nan 8.270 nan 0.000 0.462 61 G N 0.013 108.817 108.800 0.007 0.000 2.814 61 G HA2 -0.254 3.706 3.960 0.000 0.000 0.677 61 G HA3 -0.254 3.706 3.960 0.000 0.000 0.677 61 G C -1.160 173.720 174.900 -0.032 0.000 1.429 61 G CA -0.017 45.095 45.100 0.019 0.000 0.868 61 G HN 0.835 nan 8.290 nan 0.000 0.553 62 K N -0.806 119.563 120.400 -0.051 0.000 2.340 62 K HA 0.831 5.151 4.320 0.000 0.000 0.244 62 K C -0.589 175.816 176.600 -0.325 0.000 0.973 62 K CA -1.136 54.997 56.287 -0.258 0.000 0.828 62 K CB 1.326 33.582 32.500 -0.407 0.000 1.226 62 K HN 0.544 nan 8.250 nan 0.000 0.437 63 I N 2.776 123.043 120.570 -0.506 0.000 2.512 63 I HA 0.335 4.505 4.170 0.000 0.000 0.287 63 I C -0.815 175.109 176.117 -0.321 0.000 1.069 63 I CA -0.777 60.395 61.300 -0.214 0.000 1.056 63 I CB 1.364 39.352 38.000 -0.021 0.000 1.229 63 I HN 0.559 nan 8.210 nan 0.000 0.429 64 W N 6.513 127.870 121.300 0.094 0.000 2.509 64 W HA 0.624 5.284 4.660 0.000 0.000 0.351 64 W C -0.456 176.102 176.519 0.066 0.000 1.107 64 W CA -0.743 56.594 57.345 -0.013 0.000 1.264 64 W CB 1.843 31.196 29.460 -0.179 0.000 1.312 64 W HN 0.197 nan 8.180 nan 0.000 0.608 65 I N 2.510 123.185 120.570 0.174 0.000 2.517 65 I HA 0.187 4.357 4.170 0.000 0.000 0.280 65 I C 1.169 177.247 176.117 -0.066 0.000 1.061 65 I CA -0.646 60.659 61.300 0.009 0.000 1.091 65 I CB 1.709 39.711 38.000 0.004 0.000 1.205 65 I HN 0.307 nan 8.210 nan 0.000 0.459 66 R N 3.105 123.539 120.500 -0.110 0.000 2.235 66 R HA 0.045 4.385 4.340 0.000 0.000 0.213 66 R C 0.478 176.749 176.300 -0.049 0.000 1.059 66 R CA 0.698 56.754 56.100 -0.074 0.000 0.997 66 R CB -0.116 30.159 30.300 -0.043 0.000 0.884 66 R HN 0.509 nan 8.270 nan 0.000 0.462 67 V N -1.970 117.887 119.914 -0.094 0.000 2.612 67 V HA 0.557 4.677 4.120 0.000 0.000 0.301 67 V C -0.531 175.597 176.094 0.057 0.000 1.046 67 V CA -1.012 61.269 62.300 -0.031 0.000 0.946 67 V CB 1.553 33.319 31.823 -0.095 0.000 1.003 67 V HN 0.004 nan 8.190 nan 0.000 0.459 68 F N 4.954 124.871 119.950 -0.055 0.000 2.585 68 F HA 0.663 5.190 4.527 0.000 0.000 0.319 68 F C -1.951 173.838 175.800 -0.018 0.000 1.165 68 F CA -1.770 56.203 58.000 -0.046 0.000 0.949 68 F CB 2.321 41.286 39.000 -0.057 0.000 1.218 68 F HN 0.469 nan 8.300 nan 0.000 0.453 69 P HA -0.318 nan 4.420 nan 0.000 0.236 69 P C 0.324 177.771 177.300 0.246 0.000 0.829 69 P CA 3.028 66.113 63.100 -0.024 0.000 1.112 69 P CB 0.067 31.589 31.700 -0.297 0.000 0.704 70 D N -4.045 116.529 120.400 0.289 0.000 2.946 70 D HA -0.232 4.408 4.640 0.000 0.000 0.202 70 D C -0.079 176.465 176.300 0.406 0.000 1.068 70 D CA 2.087 56.264 54.000 0.294 0.000 1.011 70 D CB -1.970 38.994 40.800 0.274 0.000 1.105 70 D HN 0.497 nan 8.370 nan 0.000 0.425 71 K N 0.113 120.803 120.400 0.484 0.000 2.425 71 K HA 0.457 4.777 4.320 0.000 0.000 0.259 71 K C -2.090 174.661 176.600 0.251 0.000 0.978 71 K CA -2.148 54.348 56.287 0.347 0.000 0.883 71 K CB 1.805 34.399 32.500 0.157 0.000 1.110 71 K HN -0.279 nan 8.250 nan 0.000 0.436 72 P HA -0.238 nan 4.420 nan 0.000 0.210 72 P C -0.419 176.416 177.300 -0.776 0.000 1.151 72 P CA 1.034 63.620 63.100 -0.857 0.000 0.949 72 P CB -0.008 31.432 31.700 -0.433 0.000 0.786 73 I N -1.424 118.854 120.570 -0.488 0.000 7.863 73 I HA -0.149 4.021 4.170 0.000 0.000 0.126 73 I C 0.292 176.115 176.117 -0.489 0.000 1.842 73 I CA 0.691 61.673 61.300 -0.531 0.000 2.048 73 I CB -2.513 34.962 38.000 -0.875 0.000 3.719 73 I HN 0.178 nan 8.210 nan 0.000 0.172 74 T N 2.318 116.708 114.554 -0.273 0.000 2.912 74 T HA 0.804 5.154 4.350 0.000 0.000 0.280 74 T C -0.237 174.409 174.700 -0.090 0.000 0.989 74 T CA -0.662 61.333 62.100 -0.175 0.000 0.995 74 T CB 3.144 71.941 68.868 -0.118 0.000 1.077 74 T HN 0.497 nan 8.240 nan 0.000 0.531 75 E N -0.230 119.945 120.200 -0.042 0.000 2.307 75 E HA 0.358 4.708 4.350 0.000 0.000 0.280 75 E C -1.351 175.248 176.600 -0.001 0.000 0.900 75 E CA -0.484 55.919 56.400 0.005 0.000 0.790 75 E CB 1.701 31.436 29.700 0.058 0.000 1.261 75 E HN 0.652 nan 8.360 nan 0.000 0.405 76 K N 4.813 125.213 120.400 0.000 0.000 2.339 76 K HA 0.287 4.607 4.320 0.000 0.000 0.286 76 K C -1.857 174.745 176.600 0.004 0.000 1.050 76 K CA -1.608 54.678 56.287 -0.001 0.000 0.956 76 K CB 0.586 33.085 32.500 -0.002 0.000 0.990 76 K HN 0.347 nan 8.250 nan 0.000 0.475 77 P HA -0.170 nan 4.420 nan 0.000 0.271 77 P C 0.318 177.620 177.300 0.004 0.000 1.382 77 P CA 0.064 63.167 63.100 0.004 0.000 0.790 77 P CB 0.309 32.011 31.700 0.003 0.000 1.380 78 L N -1.849 119.376 121.223 0.003 0.000 2.956 78 L HA 0.365 4.705 4.340 0.000 0.000 0.188 78 L C 1.912 178.783 176.870 0.001 0.000 1.348 78 L CA 0.615 55.456 54.840 0.002 0.000 2.334 78 L CB -0.891 41.169 42.059 0.001 0.000 2.247 78 L HN 0.106 nan 8.230 nan 0.000 1.007 79 A N 0.119 122.940 122.820 0.001 0.000 2.272 79 A HA -0.006 4.314 4.320 0.000 0.000 0.213 79 A C 0.860 178.444 177.584 0.001 0.000 1.183 79 A CA 0.517 52.554 52.037 0.001 0.000 0.719 79 A CB -1.248 17.752 19.000 0.001 0.000 0.771 79 A HN 0.236 nan 8.150 nan 0.000 0.484 80 V N -0.210 119.705 119.914 0.001 0.000 2.843 80 V HA 0.281 4.401 4.120 0.000 0.000 0.305 80 V C 1.082 177.176 176.094 -0.000 0.000 1.065 80 V CA -0.412 61.889 62.300 0.000 0.000 1.116 80 V CB 0.597 32.420 31.823 0.001 0.000 0.968 80 V HN 0.698 nan 8.190 nan 0.000 0.487 81 R N 4.638 125.137 120.500 -0.000 0.000 3.228 81 R HA 0.370 4.710 4.340 0.000 0.000 0.219 81 R C -0.011 176.288 176.300 -0.001 0.000 1.071 81 R CA 0.242 56.342 56.100 -0.001 0.000 1.103 81 R CB 0.092 30.391 30.300 -0.001 0.000 0.854 81 R HN 0.761 nan 8.270 nan 0.000 0.479 82 M N -0.510 119.089 119.600 -0.002 0.000 2.465 82 M HA 0.289 4.769 4.480 0.000 0.000 0.316 82 M C 0.581 176.879 176.300 -0.003 0.000 1.121 82 M CA 0.411 55.710 55.300 -0.003 0.000 0.934 82 M CB 1.508 34.106 32.600 -0.003 0.000 1.692 82 M HN 0.830 nan 8.290 nan 0.000 0.444 83 G N 2.789 111.587 108.800 -0.004 0.000 2.358 83 G HA2 -0.249 3.712 3.960 0.000 0.000 0.224 83 G HA3 -0.249 3.712 3.960 0.000 0.000 0.224 83 G C 0.376 175.275 174.900 -0.002 0.000 1.073 83 G CA -0.164 44.933 45.100 -0.004 0.000 0.635 83 G HN 0.590 nan 8.290 nan 0.000 0.509 84 K N 2.154 122.553 120.400 -0.002 0.000 2.360 84 K HA 0.455 4.775 4.320 0.000 0.000 0.225 84 K C 1.033 177.632 176.600 -0.000 0.000 1.246 84 K CA 0.820 57.106 56.287 -0.000 0.000 1.198 84 K CB -0.716 31.784 32.500 0.000 0.000 1.348 84 K HN 1.598 nan 8.250 nan 0.000 0.232 85 G N 1.053 109.853 108.800 -0.000 0.000 2.746 85 G HA2 -0.264 3.696 3.960 0.000 0.000 0.685 85 G HA3 -0.264 3.696 3.960 0.000 0.000 0.685 85 G C -0.973 173.925 174.900 -0.002 0.000 1.350 85 G CA -0.912 44.188 45.100 0.000 0.000 0.837 85 G HN 0.418 nan 8.290 nan 0.000 0.564 86 K N 0.318 120.716 120.400 -0.003 0.000 2.185 86 K HA 0.572 4.892 4.320 0.000 0.000 0.271 86 K C 1.403 177.995 176.600 -0.015 0.000 1.013 86 K CA 0.156 56.438 56.287 -0.008 0.000 0.943 86 K CB 0.412 32.909 32.500 -0.005 0.000 0.998 86 K HN 1.180 nan 8.250 nan 0.000 0.468 87 G N 2.268 111.055 108.800 -0.021 0.000 2.744 87 G HA2 -0.065 3.895 3.960 0.000 0.000 0.257 87 G HA3 -0.065 3.895 3.960 0.000 0.000 0.257 87 G C -0.662 174.215 174.900 -0.038 0.000 1.244 87 G CA -0.528 44.556 45.100 -0.026 0.000 0.916 87 G HN 0.811 nan 8.290 nan 0.000 0.564 88 N N -1.476 117.201 118.700 -0.038 0.000 2.479 88 N HA 0.334 5.074 4.740 0.000 0.000 0.285 88 N C -0.192 175.262 175.510 -0.093 0.000 1.075 88 N CA -0.751 52.270 53.050 -0.049 0.000 0.967 88 N CB 2.129 40.601 38.487 -0.025 0.000 1.137 88 N HN 0.221 nan 8.380 nan 0.000 0.472 89 V N 2.262 122.090 119.914 -0.144 0.000 2.486 89 V HA -0.089 4.031 4.120 0.000 0.000 0.290 89 V C 1.085 177.046 176.094 -0.223 0.000 0.991 89 V CA 1.013 63.145 62.300 -0.279 0.000 1.142 89 V CB 0.260 31.869 31.823 -0.357 0.000 0.926 89 V HN 0.807 nan 8.190 nan 0.000 0.472 90 E N 3.805 123.877 120.200 -0.214 0.000 2.244 90 E HA 0.194 4.544 4.350 0.000 0.000 0.196 90 E C -0.296 176.363 176.600 0.099 0.000 0.939 90 E CA 0.477 56.878 56.400 0.001 0.000 0.884 90 E CB 0.581 30.380 29.700 0.164 0.000 0.850 90 E HN 0.833 nan 8.360 nan 0.000 0.481 91 Y N -3.779 116.379 120.300 -0.237 0.000 2.656 91 Y HA 0.594 5.144 4.550 0.000 0.000 0.334 91 Y C -1.674 174.064 175.900 -0.271 0.000 1.179 91 Y CA -2.235 55.774 58.100 -0.153 0.000 1.050 91 Y CB 0.075 38.515 38.460 -0.033 0.000 1.308 91 Y HN -0.238 nan 8.280 nan 0.000 0.456 92 W N 1.601 122.919 121.300 0.029 0.000 2.496 92 W HA 0.738 5.398 4.660 0.000 0.000 0.327 92 W C -0.702 175.828 176.519 0.019 0.000 1.086 92 W CA -0.968 56.343 57.345 -0.056 0.000 1.222 92 W CB 1.752 31.192 29.460 -0.032 0.000 1.304 92 W HN 0.551 nan 8.180 nan 0.000 0.547 93 V N 2.058 122.081 119.914 0.182 0.000 3.040 93 V HA 0.900 5.020 4.120 0.000 0.000 0.312 93 V C -1.180 174.994 176.094 0.134 0.000 1.115 93 V CA -1.275 61.118 62.300 0.154 0.000 0.998 93 V CB 2.039 33.928 31.823 0.110 0.000 1.042 93 V HN 0.640 nan 8.190 nan 0.000 0.433 94 A N 5.273 128.152 122.820 0.098 0.000 2.363 94 A HA 0.736 5.056 4.320 0.000 0.000 0.296 94 A C -1.124 176.498 177.584 0.064 0.000 1.237 94 A CA -0.549 51.539 52.037 0.085 0.000 0.773 94 A CB 0.651 19.686 19.000 0.059 0.000 1.153 94 A HN 0.738 nan 8.150 nan 0.000 0.473 95 L N 2.416 123.677 121.223 0.063 0.000 2.514 95 L HA 0.301 4.641 4.340 0.000 0.000 0.280 95 L C 0.136 177.028 176.870 0.037 0.000 1.223 95 L CA 0.571 55.440 54.840 0.047 0.000 0.864 95 L CB 0.040 42.126 42.059 0.044 0.000 1.118 95 L HN 0.673 nan 8.230 nan 0.000 0.494 96 I N 1.050 121.637 120.570 0.028 0.000 2.534 96 I HA 0.516 4.686 4.170 0.000 0.000 0.288 96 I C -0.643 175.484 176.117 0.016 0.000 1.077 96 I CA -0.645 60.665 61.300 0.018 0.000 1.051 96 I CB 1.867 39.873 38.000 0.008 0.000 1.234 96 I HN 0.601 nan 8.210 nan 0.000 0.425 97 Q N 5.050 124.857 119.800 0.013 0.000 2.204 97 Q HA 0.677 5.017 4.340 0.000 0.000 0.254 97 Q C -2.823 173.181 176.000 0.008 0.000 0.981 97 Q CA -2.285 53.525 55.803 0.012 0.000 0.897 97 Q CB 0.333 29.078 28.738 0.012 0.000 1.273 97 Q HN 0.426 nan 8.270 nan 0.000 0.464 98 P HA 0.077 nan 4.420 nan 0.000 0.265 98 P C 0.611 177.913 177.300 0.004 0.000 1.193 98 P CA 1.626 64.731 63.100 0.007 0.000 0.765 98 P CB 0.201 31.907 31.700 0.009 0.000 0.823 99 G N 1.568 110.369 108.800 0.001 0.000 2.234 99 G HA2 -0.213 3.747 3.960 0.000 0.000 0.235 99 G HA3 -0.213 3.747 3.960 0.000 0.000 0.235 99 G C 0.375 175.269 174.900 -0.010 0.000 0.997 99 G CA -0.368 44.729 45.100 -0.004 0.000 0.623 99 G HN 0.528 nan 8.290 nan 0.000 0.514 100 K N 0.706 121.100 120.400 -0.009 0.000 2.527 100 K HA 0.273 4.593 4.320 0.000 0.000 0.278 100 K C 0.194 176.777 176.600 -0.030 0.000 0.981 100 K CA 0.156 56.433 56.287 -0.016 0.000 1.009 100 K CB 1.230 33.721 32.500 -0.014 0.000 0.895 100 K HN 0.401 nan 8.250 nan 0.000 0.493 101 V N 6.831 126.725 119.914 -0.035 0.000 2.318 101 V HA 0.003 4.123 4.120 0.000 0.000 0.271 101 V C 1.074 177.124 176.094 -0.073 0.000 1.030 101 V CA -0.405 61.865 62.300 -0.050 0.000 0.844 101 V CB 0.789 32.592 31.823 -0.034 0.000 1.015 101 V HN 0.570 nan 8.190 nan 0.000 0.460 102 L N 7.115 128.277 121.223 -0.101 0.000 1.993 102 L HA 0.198 4.538 4.340 0.000 0.000 0.206 102 L C 0.304 176.961 176.870 -0.355 0.000 1.074 102 L CA 1.686 56.383 54.840 -0.239 0.000 0.746 102 L CB -1.119 40.828 42.059 -0.186 0.000 0.896 102 L HN 0.601 nan 8.230 nan 0.000 0.435 103 Y N -1.443 118.825 120.300 -0.053 0.000 2.602 103 Y HA 0.596 5.146 4.550 0.000 0.000 0.342 103 Y C -0.035 175.898 175.900 0.055 0.000 1.029 103 Y CA -1.273 56.857 58.100 0.050 0.000 1.080 103 Y CB 1.329 39.869 38.460 0.134 0.000 1.284 103 Y HN -0.003 nan 8.280 nan 0.000 0.485 104 E N 1.868 122.349 120.200 0.469 0.000 2.317 104 E HA 0.585 4.935 4.350 0.000 0.000 0.270 104 E C -1.439 175.627 176.600 0.777 0.000 0.885 104 E CA -1.047 55.654 56.400 0.501 0.000 0.760 104 E CB 3.364 33.225 29.700 0.267 0.000 1.227 104 E HN 0.600 nan 8.360 nan 0.000 0.434 105 M N 1.952 121.989 119.600 0.727 0.000 2.518 105 M HA 0.309 4.789 4.480 0.000 0.000 0.300 105 M C -1.164 175.453 176.300 0.528 0.000 1.175 105 M CA -0.246 55.398 55.300 0.574 0.000 0.890 105 M CB 2.121 34.898 32.600 0.295 0.000 1.710 105 M HN 0.576 nan 8.290 nan 0.000 0.453 106 D N 2.001 122.674 120.400 0.455 0.000 3.013 106 D HA 0.300 4.940 4.640 0.000 0.000 0.256 106 D C 0.839 177.280 176.300 0.234 0.000 1.573 106 D CA 0.777 55.009 54.000 0.387 0.000 1.197 106 D CB 0.338 41.434 40.800 0.494 0.000 1.041 106 D HN 0.791 nan 8.370 nan 0.000 0.304 107 G N 0.891 109.790 108.800 0.165 0.000 3.197 107 G HA2 0.451 4.411 3.960 0.000 0.000 0.257 107 G HA3 0.451 4.411 3.960 0.000 0.000 0.257 107 G C -0.582 174.386 174.900 0.114 0.000 0.835 107 G CA 0.124 45.296 45.100 0.120 0.000 2.001 107 G HN 0.154 nan 8.290 nan 0.000 0.625 108 V N 0.817 120.832 119.914 0.169 0.000 3.167 108 V HA 0.330 4.450 4.120 0.000 0.000 0.293 108 V C -2.399 173.815 176.094 0.200 0.000 1.379 108 V CA -1.455 60.929 62.300 0.141 0.000 1.019 108 V CB 3.053 34.927 31.823 0.085 0.000 1.115 108 V HN 0.260 nan 8.190 nan 0.000 0.442 109 P HA 0.198 nan 4.420 nan 0.000 0.267 109 P C 0.872 178.137 177.300 -0.059 0.000 1.205 109 P CA 0.119 63.257 63.100 0.063 0.000 0.765 109 P CB 0.619 32.322 31.700 0.005 0.000 0.828 110 E N 1.737 121.879 120.200 -0.097 0.000 2.181 110 E HA -0.346 4.004 4.350 0.000 0.000 0.225 110 E C 1.482 177.819 176.600 -0.438 0.000 1.073 110 E CA 2.099 58.210 56.400 -0.483 0.000 0.916 110 E CB -0.082 29.521 29.700 -0.161 0.000 0.793 110 E HN 0.537 nan 8.360 nan 0.000 0.472 111 E N 0.560 120.613 120.200 -0.246 0.000 2.023 111 E HA -0.167 4.183 4.350 0.000 0.000 0.196 111 E C 2.107 178.577 176.600 -0.218 0.000 1.003 111 E CA 0.930 57.196 56.400 -0.223 0.000 0.809 111 E CB -0.653 28.967 29.700 -0.133 0.000 0.755 111 E HN 0.164 nan 8.360 nan 0.000 0.449 112 L N 0.654 121.781 121.223 -0.162 0.000 1.956 112 L HA -0.183 4.157 4.340 0.000 0.000 0.216 112 L C 2.304 179.056 176.870 -0.197 0.000 1.073 112 L CA 2.768 57.523 54.840 -0.142 0.000 0.762 112 L CB -1.425 40.578 42.059 -0.094 0.000 0.889 112 L HN 0.205 nan 8.230 nan 0.000 0.433 113 A N -0.648 122.035 122.820 -0.229 0.000 1.929 113 A HA -0.360 3.960 4.320 0.000 0.000 0.221 113 A C 2.481 179.912 177.584 -0.254 0.000 1.211 113 A CA 2.562 54.401 52.037 -0.330 0.000 0.657 113 A CB -0.819 18.037 19.000 -0.240 0.000 0.827 113 A HN 0.568 nan 8.150 nan 0.000 0.462 114 R N -1.250 119.089 120.500 -0.269 0.000 2.120 114 R HA -0.108 4.232 4.340 0.000 0.000 0.234 114 R C 2.228 178.445 176.300 -0.138 0.000 1.123 114 R CA 1.228 57.100 56.100 -0.381 0.000 0.975 114 R CB -0.174 29.685 30.300 -0.736 0.000 0.866 114 R HN 0.588 nan 8.270 nan 0.000 0.446 115 E N 0.369 120.479 120.200 -0.150 0.000 2.015 115 E HA -0.131 4.219 4.350 0.000 0.000 0.191 115 E C 1.990 178.557 176.600 -0.055 0.000 0.991 115 E CA 1.284 57.630 56.400 -0.090 0.000 0.802 115 E CB -0.268 29.372 29.700 -0.099 0.000 0.759 115 E HN 0.277 nan 8.360 nan 0.000 0.447 116 A N 1.110 123.858 122.820 -0.120 0.000 1.884 116 A HA -0.222 4.098 4.320 0.000 0.000 0.219 116 A C 2.105 179.690 177.584 0.002 0.000 1.197 116 A CA 1.759 53.721 52.037 -0.126 0.000 0.637 116 A CB -0.974 17.867 19.000 -0.266 0.000 0.827 116 A HN 0.197 nan 8.150 nan 0.000 0.450 117 F N 0.206 120.189 119.950 0.055 0.000 2.171 117 F HA -0.115 4.412 4.527 0.000 0.000 0.300 117 F C 2.243 178.074 175.800 0.052 0.000 1.090 117 F CA 1.434 59.482 58.000 0.081 0.000 1.293 117 F CB -0.637 38.516 39.000 0.254 0.000 1.013 117 F HN 0.385 nan 8.300 nan 0.000 0.486 118 K N 0.410 120.941 120.400 0.220 0.000 2.209 118 K HA -0.134 4.186 4.320 0.000 0.000 0.204 118 K C 1.969 178.613 176.600 0.073 0.000 1.048 118 K CA 1.041 57.398 56.287 0.116 0.000 0.940 118 K CB -0.187 32.344 32.500 0.052 0.000 0.729 118 K HN 0.277 nan 8.250 nan 0.000 0.451 119 L N 0.503 121.759 121.223 0.055 0.000 2.023 119 L HA -0.055 4.285 4.340 0.000 0.000 0.205 119 L C 2.680 179.568 176.870 0.031 0.000 1.073 119 L CA 1.290 56.146 54.840 0.027 0.000 0.745 119 L CB -0.768 41.293 42.059 0.003 0.000 0.900 119 L HN 0.344 nan 8.230 nan 0.000 0.435 120 A N 0.047 122.887 122.820 0.033 0.000 2.024 120 A HA -0.192 4.128 4.320 0.000 0.000 0.220 120 A C 2.441 180.049 177.584 0.039 0.000 1.164 120 A CA 1.671 53.710 52.037 0.003 0.000 0.643 120 A CB -0.557 18.400 19.000 -0.071 0.000 0.806 120 A HN 0.462 nan 8.150 nan 0.000 0.451 121 A N -0.205 122.657 122.820 0.070 0.000 1.972 121 A HA 0.182 4.502 4.320 0.000 0.000 0.219 121 A C 2.449 180.068 177.584 0.058 0.000 1.169 121 A CA 1.841 53.924 52.037 0.076 0.000 0.635 121 A CB -0.856 18.197 19.000 0.089 0.000 0.810 121 A HN 1.047 nan 8.150 nan 0.000 0.446 122 A N -0.144 122.703 122.820 0.045 0.000 1.933 122 A HA -0.102 4.218 4.320 0.000 0.000 0.218 122 A C 1.743 179.347 177.584 0.032 0.000 1.175 122 A CA 1.519 53.576 52.037 0.033 0.000 0.628 122 A CB -0.241 18.774 19.000 0.024 0.000 0.814 122 A HN 0.323 nan 8.150 nan 0.000 0.444 123 K N -0.240 120.181 120.400 0.035 0.000 2.522 123 K HA 0.283 4.603 4.320 0.000 0.000 0.194 123 K C -0.151 176.479 176.600 0.049 0.000 1.026 123 K CA 0.187 56.495 56.287 0.035 0.000 1.119 123 K CB -0.370 32.150 32.500 0.033 0.000 0.856 123 K HN 0.443 nan 8.250 nan 0.000 0.513 124 L N 1.800 123.057 121.223 0.057 0.000 2.342 124 L HA 0.283 4.623 4.340 0.000 0.000 0.271 124 L C -1.444 175.456 176.870 0.049 0.000 1.008 124 L CA -1.702 53.178 54.840 0.066 0.000 0.818 124 L CB 2.098 44.213 42.059 0.093 0.000 1.296 124 L HN -0.184 nan 8.230 nan 0.000 0.427 125 P HA 0.117 nan 4.420 nan 0.000 0.255 125 P C -0.373 176.948 177.300 0.035 0.000 1.248 125 P CA 0.360 63.481 63.100 0.035 0.000 0.807 125 P CB 0.223 31.943 31.700 0.033 0.000 1.150 126 I N -3.744 116.850 120.570 0.040 0.000 2.465 126 I HA 0.469 4.639 4.170 0.000 0.000 0.291 126 I C -0.101 176.038 176.117 0.037 0.000 1.014 126 I CA -1.863 59.458 61.300 0.036 0.000 1.093 126 I CB 1.479 39.499 38.000 0.033 0.000 1.267 126 I HN -0.374 nan 8.210 nan 0.000 0.431 127 K N 3.731 124.150 120.400 0.032 0.000 2.527 127 K HA 0.275 4.595 4.320 0.000 0.000 0.278 127 K C 0.092 176.713 176.600 0.036 0.000 0.981 127 K CA 0.529 56.837 56.287 0.034 0.000 1.009 127 K CB 0.344 32.861 32.500 0.029 0.000 0.895 127 K HN 0.945 nan 8.250 nan 0.000 0.493 128 T N -1.367 113.213 114.554 0.043 0.000 2.907 128 T HA 0.470 4.820 4.350 0.000 0.000 0.290 128 T C -0.371 174.361 174.700 0.052 0.000 1.066 128 T CA -0.876 61.249 62.100 0.043 0.000 1.012 128 T CB 2.096 70.994 68.868 0.050 0.000 1.184 128 T HN 0.434 nan 8.240 nan 0.000 0.522 129 T N 0.435 115.017 114.554 0.046 0.000 2.933 129 T HA 0.548 4.898 4.350 0.000 0.000 0.305 129 T C -1.555 173.202 174.700 0.095 0.000 1.092 129 T CA -0.691 61.459 62.100 0.084 0.000 1.008 129 T CB 0.988 69.898 68.868 0.070 0.000 1.102 129 T HN 0.570 nan 8.240 nan 0.000 0.469 130 F N 5.183 125.147 119.950 0.022 0.000 2.471 130 F HA 0.566 5.093 4.527 0.000 0.000 0.353 130 F C 0.017 175.859 175.800 0.070 0.000 1.113 130 F CA 0.300 58.331 58.000 0.052 0.000 1.262 130 F CB 0.661 39.722 39.000 0.102 0.000 1.146 130 F HN 0.423 nan 8.300 nan 0.000 0.578 131 V N 1.494 121.120 119.914 -0.480 0.000 3.078 131 V HA 0.729 4.849 4.120 0.000 0.000 0.311 131 V C -0.465 175.529 176.094 -0.166 0.000 1.138 131 V CA -0.756 61.433 62.300 -0.185 0.000 1.007 131 V CB 1.388 33.138 31.823 -0.122 0.000 1.045 131 V HN 0.788 nan 8.190 nan 0.000 0.432 132 T N 0.539 115.129 114.554 0.061 0.000 2.938 132 T HA 0.426 4.776 4.350 0.000 0.000 0.285 132 T C 0.726 175.428 174.700 0.003 0.000 1.028 132 T CA -0.371 61.815 62.100 0.143 0.000 1.005 132 T CB 2.248 71.279 68.868 0.272 0.000 1.157 132 T HN 0.882 nan 8.240 nan 0.000 0.550 133 K N 0.546 120.910 120.400 -0.060 0.000 1.971 133 K HA -0.058 4.262 4.320 0.000 0.000 0.221 133 K C -0.209 176.350 176.600 -0.068 0.000 1.050 133 K CA 1.579 57.801 56.287 -0.108 0.000 0.967 133 K CB -0.252 32.161 32.500 -0.145 0.000 0.733 133 K HN 0.748 nan 8.250 nan 0.000 0.445 134 T N -1.666 112.863 114.554 -0.042 0.000 0.545 134 T HA -0.093 4.257 4.350 0.000 0.000 0.773 134 T C 0.263 174.937 174.700 -0.043 0.000 0.992 134 T CA 0.121 62.203 62.100 -0.030 0.000 4.074 134 T CB -0.380 68.472 68.868 -0.027 0.000 2.302 134 T HN 0.052 nan 8.240 nan 0.000 0.398 135 V N 3.929 123.825 119.914 -0.031 0.000 2.788 135 V HA 0.251 4.371 4.120 0.000 0.000 0.251 135 V C 1.025 177.097 176.094 -0.037 0.000 1.068 135 V CA 1.886 64.165 62.300 -0.034 0.000 1.090 135 V CB -0.053 31.757 31.823 -0.022 0.000 0.710 135 V HN 0.777 nan 8.190 nan 0.000 0.467 136 M N 0.000 119.581 119.600 -0.032 0.000 2.572 136 M HA 0.000 4.480 4.480 0.000 0.000 0.227 136 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 136 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411