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 2qao_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.900 174.900 -0.001 0.000 0.946 6 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 7 G N 0.570 109.369 108.800 -0.001 0.000 2.212 7 G HA2 -0.178 3.782 3.960 0.000 0.000 0.266 7 G HA3 -0.178 3.782 3.960 0.000 0.000 0.266 7 G C 0.578 175.477 174.900 -0.001 0.000 0.978 7 G CA 0.778 45.878 45.100 -0.001 0.000 0.632 7 G HN 1.567 nan 8.290 nan 0.000 0.537 8 S N 0.134 115.834 115.700 -0.001 0.000 2.474 8 S HA 0.807 5.277 4.470 0.000 0.000 0.321 8 S C 0.170 174.770 174.600 -0.001 0.000 1.080 8 S CA 0.603 58.802 58.200 -0.001 0.000 1.106 8 S CB 2.305 65.505 63.200 -0.000 0.000 0.984 8 S HN 1.267 nan 8.310 nan 0.000 0.464 9 T N 2.918 117.471 114.554 -0.001 0.000 2.652 9 T HA 0.308 4.658 4.350 0.000 0.000 0.214 9 T C -1.606 173.093 174.700 -0.001 0.000 2.359 9 T CA -0.473 61.626 62.100 -0.001 0.000 0.944 9 T CB -0.497 68.370 68.868 -0.001 0.000 2.432 9 T HN 0.715 nan 8.240 nan 0.000 0.317 10 R N 0.434 120.933 120.500 -0.002 0.000 3.577 10 R HA 0.102 4.442 4.340 0.000 0.000 0.589 10 R C -0.742 175.557 176.300 -0.002 0.000 0.309 10 R CA 1.024 57.123 56.100 -0.002 0.000 1.817 10 R CB -1.189 29.110 30.300 -0.002 0.000 1.018 10 R HN 0.957 nan 8.270 nan 0.000 0.587 11 N N -1.839 116.859 118.700 -0.003 0.000 3.997 11 N HA 0.195 4.935 4.740 0.000 0.000 0.209 11 N C 0.265 175.773 175.510 -0.003 0.000 1.108 11 N CA 0.384 53.432 53.050 -0.003 0.000 1.020 11 N CB 1.168 39.654 38.487 -0.002 0.000 1.628 11 N HN 0.573 nan 8.380 nan 0.000 0.588 12 G N 1.437 110.234 108.800 -0.004 0.000 2.645 12 G HA2 0.102 4.062 3.960 0.000 0.000 0.179 12 G HA3 0.102 4.062 3.960 0.000 0.000 0.179 12 G C 0.513 175.410 174.900 -0.005 0.000 1.515 12 G CA 1.657 46.754 45.100 -0.005 0.000 0.852 12 G HN 0.719 nan 8.290 nan 0.000 0.481 13 R N -3.195 117.302 120.500 -0.005 0.000 4.217 13 R HA 0.208 4.548 4.340 0.000 0.000 0.251 13 R C 0.911 177.208 176.300 -0.006 0.000 0.929 13 R CA 0.156 56.253 56.100 -0.006 0.000 0.710 13 R CB -0.828 29.468 30.300 -0.007 0.000 1.905 13 R HN 0.247 nan 8.270 nan 0.000 0.380 14 D N 0.500 120.896 120.400 -0.007 0.000 2.120 14 D HA -0.003 4.637 4.640 0.000 0.000 0.216 14 D C -0.377 175.919 176.300 -0.007 0.000 0.999 14 D CA 2.575 56.571 54.000 -0.007 0.000 0.903 14 D CB -0.251 40.544 40.800 -0.008 0.000 1.104 14 D HN 0.422 nan 8.370 nan 0.000 0.466 15 S N 0.638 116.332 115.700 -0.010 0.000 3.386 15 S HA -0.159 4.311 4.470 0.000 0.000 0.403 15 S C 0.868 175.463 174.600 -0.008 0.000 0.893 15 S CA 0.276 58.470 58.200 -0.011 0.000 1.336 15 S CB -0.743 62.451 63.200 -0.010 0.000 0.925 15 S HN 0.253 nan 8.310 nan 0.000 0.589 16 E N 1.741 121.935 120.200 -0.010 0.000 2.021 16 E HA -0.087 4.263 4.350 0.000 0.000 0.200 16 E C 1.202 177.800 176.600 -0.004 0.000 1.015 16 E CA 1.174 57.570 56.400 -0.007 0.000 0.824 16 E CB -0.891 28.803 29.700 -0.010 0.000 0.762 16 E HN 1.692 nan 8.360 nan 0.000 0.454 17 A N 1.653 124.469 122.820 -0.006 0.000 1.658 17 A HA -0.136 4.184 4.320 0.000 0.000 0.220 17 A C 0.224 177.812 177.584 0.007 0.000 1.266 17 A CA 1.663 53.699 52.037 -0.001 0.000 0.697 17 A CB -1.218 17.782 19.000 -0.000 0.000 1.180 17 A HN 0.274 nan 8.150 nan 0.000 0.226 18 K N -0.125 120.283 120.400 0.013 0.000 2.743 18 K HA 0.588 4.908 4.320 0.000 0.000 0.293 18 K C -1.113 175.515 176.600 0.046 0.000 0.874 18 K CA -0.702 55.602 56.287 0.029 0.000 0.675 18 K CB 0.451 32.964 32.500 0.021 0.000 1.317 18 K HN 0.581 nan 8.250 nan 0.000 0.354 19 R N 1.600 122.141 120.500 0.068 0.000 2.234 19 R HA 0.396 4.736 4.340 0.000 0.000 0.324 19 R C 0.201 176.536 176.300 0.058 0.000 1.054 19 R CA 0.061 56.228 56.100 0.112 0.000 0.912 19 R CB -0.009 30.387 30.300 0.160 0.000 1.030 19 R HN 0.456 nan 8.270 nan 0.000 0.455 20 L N 0.490 121.721 121.223 0.013 0.000 2.701 20 L HA 0.364 4.704 4.340 0.000 0.000 0.238 20 L C 1.018 177.766 176.870 -0.203 0.000 1.106 20 L CA 0.129 54.928 54.840 -0.069 0.000 0.898 20 L CB 0.684 42.684 42.059 -0.097 0.000 1.188 20 L HN 0.760 nan 8.230 nan 0.000 0.508 21 G N 1.414 110.136 108.800 -0.129 0.000 4.828 21 G HA2 0.369 4.329 3.960 0.000 0.000 0.294 21 G HA3 0.369 4.329 3.960 0.000 0.000 0.294 21 G C 0.219 175.288 174.900 0.281 0.000 1.288 21 G CA -0.212 44.721 45.100 -0.278 0.000 0.987 21 G HN -0.012 nan 8.290 nan 0.000 0.587 22 V N -0.017 120.126 119.914 0.381 0.000 2.678 22 V HA 0.260 4.380 4.120 0.000 0.000 0.304 22 V C 0.831 177.204 176.094 0.464 0.000 1.086 22 V CA -0.323 62.205 62.300 0.381 0.000 1.246 22 V CB -0.369 31.563 31.823 0.182 0.000 0.861 22 V HN 1.230 nan 8.190 nan 0.000 0.491 23 K N 2.256 122.940 120.400 0.474 0.000 2.104 23 K HA -0.296 4.024 4.320 0.000 0.000 0.393 23 K C 0.185 177.011 176.600 0.376 0.000 1.666 23 K CA 1.256 57.791 56.287 0.414 0.000 0.850 23 K CB -0.734 31.857 32.500 0.151 0.000 1.151 23 K HN 1.626 nan 8.250 nan 0.000 0.823 24 R N 0.360 120.993 120.500 0.223 0.000 2.705 24 R HA 0.367 4.707 4.340 0.000 0.000 0.264 24 R C -0.565 175.847 176.300 0.185 0.000 0.988 24 R CA 1.261 57.461 56.100 0.167 0.000 1.103 24 R CB -0.002 30.341 30.300 0.072 0.000 0.950 24 R HN 0.502 nan 8.270 nan 0.000 0.427 25 F N -0.824 119.161 119.950 0.058 0.000 3.169 25 F HA 0.410 4.937 4.527 0.000 0.000 0.325 25 F C 1.309 177.128 175.800 0.031 0.000 1.175 25 F CA 0.029 58.056 58.000 0.044 0.000 0.887 25 F CB 0.719 39.749 39.000 0.050 0.000 1.457 25 F HN 0.540 nan 8.300 nan 0.000 0.496 26 G N 0.138 109.199 108.800 0.434 0.000 2.422 26 G HA2 0.246 4.206 3.960 0.000 0.000 0.218 26 G HA3 0.246 4.206 3.960 0.000 0.000 0.218 26 G C 0.801 175.795 174.900 0.156 0.000 1.140 26 G CA 0.470 45.702 45.100 0.219 0.000 0.775 26 G HN 1.644 nan 8.290 nan 0.000 0.545 27 G N 0.268 109.166 108.800 0.164 0.000 2.274 27 G HA2 -0.153 3.807 3.960 0.000 0.000 0.251 27 G HA3 -0.153 3.807 3.960 0.000 0.000 0.251 27 G C 0.091 175.016 174.900 0.041 0.000 0.836 27 G CA 0.564 45.709 45.100 0.076 0.000 1.246 27 G HN 0.548 nan 8.290 nan 0.000 0.355 28 E N 0.551 120.754 120.200 0.005 0.000 2.855 28 E HA 0.510 4.860 4.350 0.000 0.000 0.259 28 E C 1.993 178.589 176.600 -0.007 0.000 1.390 28 E CA -0.179 56.221 56.400 -0.000 0.000 1.069 28 E CB 0.124 29.812 29.700 -0.020 0.000 1.172 28 E HN 0.194 nan 8.360 nan 0.000 0.668 29 S N -1.034 114.666 115.700 0.000 0.000 2.441 29 S HA -0.105 4.365 4.470 0.000 0.000 0.242 29 S C 0.501 175.099 174.600 -0.004 0.000 1.018 29 S CA 1.103 59.319 58.200 0.025 0.000 0.988 29 S CB -0.125 63.094 63.200 0.032 0.000 0.778 29 S HN 0.342 nan 8.310 nan 0.000 0.498 30 V N 1.127 120.963 119.914 -0.129 0.000 3.999 30 V HA 0.221 4.341 4.120 0.000 0.000 0.256 30 V C -0.117 175.771 176.094 -0.343 0.000 0.895 30 V CA -0.404 61.668 62.300 -0.380 0.000 1.233 30 V CB -0.367 31.038 31.823 -0.696 0.000 0.783 30 V HN 0.250 nan 8.190 nan 0.000 0.493 31 L N 3.678 124.751 121.223 -0.249 0.000 2.035 31 L HA 0.622 4.962 4.340 0.000 0.000 0.207 31 L C 1.854 178.582 176.870 -0.236 0.000 1.173 31 L CA 1.576 56.287 54.840 -0.215 0.000 0.852 31 L CB -0.331 41.613 42.059 -0.192 0.000 0.946 31 L HN 0.744 nan 8.230 nan 0.000 0.483 32 A N -2.836 119.864 122.820 -0.200 0.000 2.942 32 A HA 0.305 4.625 4.320 0.000 0.000 0.188 32 A C 1.434 178.951 177.584 -0.111 0.000 1.448 32 A CA 0.849 52.792 52.037 -0.158 0.000 1.639 32 A CB -0.806 18.113 19.000 -0.136 0.000 1.513 32 A HN 0.660 nan 8.150 nan 0.000 0.640 33 G N -0.750 107.981 108.800 -0.116 0.000 2.382 33 G HA2 -0.075 3.885 3.960 0.000 0.000 0.259 33 G HA3 -0.075 3.885 3.960 0.000 0.000 0.259 33 G C 0.554 175.474 174.900 0.034 0.000 1.009 33 G CA 1.720 46.791 45.100 -0.049 0.000 0.625 33 G HN 2.325 nan 8.290 nan 0.000 0.541 34 S N -1.424 114.274 115.700 -0.003 0.000 2.482 34 S HA 0.450 4.920 4.470 0.000 0.000 0.295 34 S C -0.272 174.329 174.600 0.003 0.000 1.038 34 S CA 0.195 58.416 58.200 0.035 0.000 0.968 34 S CB 0.578 63.810 63.200 0.054 0.000 1.182 34 S HN 1.039 nan 8.310 nan 0.000 0.441 35 I N 5.555 126.127 120.570 0.003 0.000 3.936 35 I HA 0.442 4.612 4.170 0.000 0.000 0.330 35 I C -0.300 175.819 176.117 0.004 0.000 1.509 35 I CA -0.477 60.818 61.300 -0.008 0.000 1.126 35 I CB 0.061 38.047 38.000 -0.023 0.000 1.115 35 I HN 0.711 nan 8.210 nan 0.000 0.424 36 I N 2.474 123.053 120.570 0.015 0.000 3.188 36 I HA -0.082 4.088 4.170 0.000 0.000 0.309 36 I C 0.734 176.862 176.117 0.018 0.000 1.161 36 I CA 0.021 61.330 61.300 0.016 0.000 1.904 36 I CB -0.868 37.145 38.000 0.021 0.000 1.609 36 I HN -0.029 nan 8.210 nan 0.000 0.907 37 V N 6.533 126.459 119.914 0.021 0.000 3.923 37 V HA -0.005 4.115 4.120 0.000 0.000 0.292 37 V C 1.586 177.723 176.094 0.071 0.000 1.070 37 V CA -0.132 62.194 62.300 0.044 0.000 1.103 37 V CB 0.250 32.075 31.823 0.005 0.000 1.175 37 V HN 0.909 nan 8.190 nan 0.000 0.471 38 R N -1.507 119.082 120.500 0.149 0.000 3.594 38 R HA -0.213 4.127 4.340 0.000 0.000 0.317 38 R C 0.864 177.204 176.300 0.066 0.000 0.681 38 R CA 1.869 58.049 56.100 0.134 0.000 1.656 38 R CB -1.936 28.390 30.300 0.043 0.000 1.720 38 R HN 1.000 nan 8.270 nan 0.000 0.480 39 Q N 1.981 121.775 119.800 -0.010 0.000 2.382 39 Q HA 0.327 4.667 4.340 0.000 0.000 0.229 39 Q C 0.297 176.054 176.000 -0.405 0.000 1.006 39 Q CA 0.098 55.805 55.803 -0.160 0.000 0.916 39 Q CB 1.062 29.738 28.738 -0.103 0.000 1.235 39 Q HN 0.295 nan 8.270 nan 0.000 0.512 40 R N 0.748 120.945 120.500 -0.506 0.000 2.570 40 R HA 0.120 4.460 4.340 0.000 0.000 0.203 40 R C 1.015 176.627 176.300 -1.147 0.000 0.968 40 R CA 0.859 56.481 56.100 -0.797 0.000 1.514 40 R CB 0.296 30.114 30.300 -0.803 0.000 1.719 40 R HN 0.822 nan 8.270 nan 0.000 0.503 41 G N -0.607 107.839 108.800 -0.591 0.000 2.848 41 G HA2 -0.014 3.946 3.960 0.000 0.000 0.213 41 G HA3 -0.014 3.946 3.960 0.000 0.000 0.213 41 G C 0.991 175.852 174.900 -0.066 0.000 1.101 41 G CA 0.366 45.315 45.100 -0.252 0.000 0.778 41 G HN 0.082 nan 8.290 nan 0.000 0.536 42 T N 0.929 115.421 114.554 -0.104 0.000 2.962 42 T HA 0.102 4.452 4.350 0.000 0.000 0.270 42 T C 0.459 175.165 174.700 0.010 0.000 1.088 42 T CA 0.899 62.988 62.100 -0.018 0.000 1.127 42 T CB 0.059 68.916 68.868 -0.018 0.000 0.883 42 T HN -0.011 nan 8.240 nan 0.000 0.493 43 K N 0.845 121.204 120.400 -0.069 0.000 2.762 43 K HA 0.300 4.620 4.320 0.000 0.000 0.272 43 K C -1.645 174.863 176.600 -0.153 0.000 1.093 43 K CA -0.420 55.845 56.287 -0.037 0.000 1.048 43 K CB 0.686 33.188 32.500 0.003 0.000 1.304 43 K HN 0.091 nan 8.250 nan 0.000 0.511 44 F N 3.645 123.424 119.950 -0.285 0.000 2.399 44 F HA 0.132 4.659 4.527 0.000 0.000 0.342 44 F C 1.479 177.159 175.800 -0.199 0.000 1.106 44 F CA -0.172 57.561 58.000 -0.445 0.000 1.196 44 F CB 0.669 38.796 39.000 -1.456 0.000 1.163 44 F HN 0.354 nan 8.300 nan 0.000 0.547 45 H N 2.452 121.554 119.070 0.053 0.000 3.046 45 H HA 0.577 5.133 4.556 0.000 0.000 0.303 45 H C -0.473 175.028 175.328 0.287 0.000 1.002 45 H CA -0.375 55.751 56.048 0.131 0.000 1.460 45 H CB -0.338 29.485 29.762 0.101 0.000 1.493 45 H HN 0.689 nan 8.280 nan 0.000 0.559 46 A N 2.224 125.191 122.820 0.244 0.000 2.536 46 A HA 0.697 5.017 4.320 0.000 0.000 0.293 46 A C 0.345 178.001 177.584 0.119 0.000 1.119 46 A CA -0.126 52.037 52.037 0.210 0.000 0.654 46 A CB 0.878 20.103 19.000 0.376 0.000 1.291 46 A HN 1.584 nan 8.150 nan 0.000 0.439 47 G N -1.268 107.572 108.800 0.067 0.000 2.698 47 G HA2 0.293 4.253 3.960 0.000 0.000 0.233 47 G HA3 0.293 4.253 3.960 0.000 0.000 0.233 47 G C 1.129 176.056 174.900 0.045 0.000 1.352 47 G CA 0.950 46.075 45.100 0.043 0.000 0.879 47 G HN 2.366 nan 8.290 nan 0.000 0.567 48 A N 0.118 122.962 122.820 0.041 0.000 2.139 48 A HA 0.071 4.391 4.320 0.000 0.000 0.221 48 A C 1.350 178.970 177.584 0.060 0.000 1.159 48 A CA 2.285 54.347 52.037 0.043 0.000 0.662 48 A CB -0.695 18.330 19.000 0.042 0.000 0.796 48 A HN 1.673 nan 8.150 nan 0.000 0.463 49 N N -1.708 117.040 118.700 0.080 0.000 2.525 49 N HA 0.516 5.256 4.740 0.000 0.000 0.288 49 N C 0.143 175.722 175.510 0.115 0.000 1.242 49 N CA 0.271 53.394 53.050 0.122 0.000 0.905 49 N CB 1.997 40.579 38.487 0.159 0.000 1.258 49 N HN 0.378 nan 8.380 nan 0.000 0.551 50 V N -4.838 115.157 119.914 0.135 0.000 6.387 50 V HA 0.326 4.446 4.120 0.000 0.000 0.080 50 V C 1.550 177.723 176.094 0.132 0.000 0.968 50 V CA 0.419 62.807 62.300 0.147 0.000 0.764 50 V CB -1.514 30.376 31.823 0.111 0.000 1.166 50 V HN 0.878 nan 8.190 nan 0.000 0.709 51 G N 0.245 109.003 108.800 -0.069 0.000 4.011 51 G HA2 -0.443 3.517 3.960 0.000 0.000 0.348 51 G HA3 -0.443 3.517 3.960 0.000 0.000 0.348 51 G C 1.594 176.495 174.900 0.001 0.000 1.310 51 G CA 2.426 47.464 45.100 -0.105 0.000 1.056 51 G HN 2.437 nan 8.290 nan 0.000 0.728 52 C N 1.816 121.161 119.300 0.076 0.000 4.067 52 C HA 0.120 4.580 4.460 0.000 0.000 0.305 52 C C 1.672 176.653 174.990 -0.015 0.000 1.305 52 C CA 0.630 59.636 59.018 -0.021 0.000 2.111 52 C CB -2.093 25.499 27.740 -0.247 0.000 1.339 52 C HN 2.419 nan 8.230 nan 0.000 0.668 53 G N 1.900 110.724 108.800 0.040 0.000 2.714 53 G HA2 0.216 4.176 3.960 0.000 0.000 0.278 53 G HA3 0.216 4.176 3.960 0.000 0.000 0.278 53 G C 0.879 175.737 174.900 -0.070 0.000 1.288 53 G CA 0.267 45.372 45.100 0.008 0.000 1.027 53 G HN 0.936 nan 8.290 nan 0.000 0.607 54 R N 0.161 120.605 120.500 -0.094 0.000 2.143 54 R HA -0.173 4.167 4.340 0.000 0.000 0.239 54 R C 1.887 177.974 176.300 -0.356 0.000 1.126 54 R CA 1.912 57.909 56.100 -0.171 0.000 0.927 54 R CB -0.500 29.727 30.300 -0.120 0.000 0.860 54 R HN 0.702 nan 8.270 nan 0.000 0.433 55 D N 0.439 120.679 120.400 -0.266 0.000 2.355 55 D HA -0.117 4.523 4.640 0.000 0.000 0.253 55 D C -0.134 176.012 176.300 -0.258 0.000 1.187 55 D CA 0.288 54.103 54.000 -0.308 0.000 0.900 55 D CB -0.433 40.282 40.800 -0.142 0.000 0.915 55 D HN 0.402 nan 8.370 nan 0.000 0.516 56 H N -2.199 116.825 119.070 -0.076 0.000 3.612 56 H HA -0.174 4.382 4.556 0.000 0.000 0.212 56 H C -0.219 175.060 175.328 -0.083 0.000 1.041 56 H CA 1.181 57.164 56.048 -0.108 0.000 1.205 56 H CB -2.727 26.956 29.762 -0.131 0.000 1.159 56 H HN 0.240 nan 8.280 nan 0.000 0.323 57 T N 3.472 118.040 114.554 0.024 0.000 2.778 57 T HA 0.127 4.477 4.350 0.000 0.000 0.282 57 T C 1.408 176.127 174.700 0.031 0.000 0.983 57 T CA -0.254 61.853 62.100 0.011 0.000 1.193 57 T CB 0.234 69.093 68.868 -0.014 0.000 0.938 57 T HN 0.165 nan 8.240 nan 0.000 0.523 58 L N 5.420 126.655 121.223 0.021 0.000 2.698 58 L HA 0.050 4.390 4.340 0.000 0.000 0.272 58 L C 1.499 178.410 176.870 0.069 0.000 1.154 58 L CA -0.242 54.626 54.840 0.046 0.000 0.964 58 L CB -0.418 41.642 42.059 0.003 0.000 1.272 58 L HN 0.654 nan 8.230 nan 0.000 0.483 59 F N 4.552 124.488 119.950 -0.023 0.000 2.087 59 F HA -0.152 4.375 4.527 0.000 0.000 0.304 59 F C 1.277 177.062 175.800 -0.024 0.000 1.293 59 F CA 1.717 59.704 58.000 -0.020 0.000 1.225 59 F CB 0.108 39.103 39.000 -0.007 0.000 0.929 59 F HN 0.613 nan 8.300 nan 0.000 0.552 60 A N -0.028 123.002 122.820 0.351 0.000 4.176 60 A HA 0.057 4.377 4.320 0.000 0.000 0.267 60 A C 0.356 178.114 177.584 0.291 0.000 1.048 60 A CA 0.156 52.295 52.037 0.171 0.000 0.862 60 A CB -1.924 17.045 19.000 -0.052 0.000 1.318 60 A HN 0.478 nan 8.150 nan 0.000 0.427 61 K N 1.455 122.160 120.400 0.510 0.000 3.017 61 K HA 0.606 4.926 4.320 0.000 0.000 0.359 61 K C 1.491 178.213 176.600 0.203 0.000 1.033 61 K CA 0.636 57.178 56.287 0.426 0.000 1.190 61 K CB -0.199 32.422 32.500 0.201 0.000 1.083 61 K HN 2.037 nan 8.250 nan 0.000 0.470 62 A N 1.978 124.881 122.820 0.137 0.000 2.622 62 A HA -0.140 4.180 4.320 0.000 0.000 0.236 62 A C -0.456 177.171 177.584 0.072 0.000 1.003 62 A CA 0.480 52.569 52.037 0.087 0.000 0.781 62 A CB -0.692 18.346 19.000 0.063 0.000 0.902 62 A HN 0.455 nan 8.150 nan 0.000 0.496 63 D N 0.883 121.317 120.400 0.057 0.000 2.406 63 D HA 0.406 5.046 4.640 0.000 0.000 0.234 63 D C 0.830 177.161 176.300 0.052 0.000 1.196 63 D CA 1.867 55.897 54.000 0.050 0.000 0.881 63 D CB 0.773 41.599 40.800 0.042 0.000 1.205 63 D HN 1.105 nan 8.370 nan 0.000 0.453 64 G N 0.403 109.237 108.800 0.057 0.000 2.373 64 G HA2 0.059 4.019 3.960 0.000 0.000 0.250 64 G HA3 0.059 4.019 3.960 0.000 0.000 0.250 64 G C -1.292 173.653 174.900 0.075 0.000 1.304 64 G CA -0.813 44.322 45.100 0.058 0.000 0.948 64 G HN 0.387 nan 8.290 nan 0.000 0.474 65 K N -0.467 119.977 120.400 0.073 0.000 2.156 65 K HA 0.699 5.019 4.320 0.000 0.000 0.250 65 K C -0.137 176.521 176.600 0.096 0.000 0.955 65 K CA -0.671 55.671 56.287 0.091 0.000 0.855 65 K CB 2.304 34.848 32.500 0.073 0.000 1.101 65 K HN 0.371 nan 8.250 nan 0.000 0.434 66 V N 2.452 122.446 119.914 0.133 0.000 2.743 66 V HA 0.156 4.276 4.120 0.000 0.000 0.301 66 V C 0.764 176.941 176.094 0.140 0.000 1.057 66 V CA -0.261 62.110 62.300 0.117 0.000 1.006 66 V CB 1.522 33.451 31.823 0.176 0.000 1.024 66 V HN 0.766 nan 8.190 nan 0.000 0.473 67 K N 1.708 122.165 120.400 0.096 0.000 2.363 67 K HA 0.373 4.693 4.320 0.000 0.000 0.215 67 K C -0.265 176.511 176.600 0.293 0.000 1.179 67 K CA -0.017 56.360 56.287 0.150 0.000 0.856 67 K CB 0.032 32.585 32.500 0.087 0.000 1.371 67 K HN 0.379 nan 8.250 nan 0.000 0.455 68 F N 1.528 121.533 119.950 0.091 0.000 2.305 68 F HA -0.194 4.333 4.527 0.000 0.000 0.450 68 F C -0.005 175.849 175.800 0.091 0.000 1.197 68 F CA 0.440 58.497 58.000 0.094 0.000 1.457 68 F CB -1.055 37.992 39.000 0.079 0.000 2.232 68 F HN 0.219 nan 8.300 nan 0.000 0.758 69 E N 0.152 120.493 120.200 0.236 0.000 3.837 69 E HA 0.686 5.036 4.350 0.000 0.000 0.280 69 E C 0.533 177.250 176.600 0.196 0.000 1.282 69 E CA -0.275 56.233 56.400 0.181 0.000 1.431 69 E CB 1.332 31.104 29.700 0.120 0.000 1.509 69 E HN 0.229 nan 8.360 nan 0.000 0.728 70 V N -0.343 119.660 119.914 0.149 0.000 3.643 70 V HA 0.059 4.179 4.120 0.000 0.000 0.271 70 V C -0.966 175.187 176.094 0.098 0.000 1.698 70 V CA -0.052 62.336 62.300 0.146 0.000 1.113 70 V CB 0.518 32.401 31.823 0.101 0.000 0.930 70 V HN 0.319 nan 8.190 nan 0.000 0.395 71 K N 2.077 122.488 120.400 0.017 0.000 2.504 71 K HA 0.464 4.784 4.320 0.000 0.000 0.278 71 K C 0.279 176.763 176.600 -0.192 0.000 1.025 71 K CA 1.704 57.929 56.287 -0.103 0.000 1.093 71 K CB -0.079 32.312 32.500 -0.181 0.000 0.873 71 K HN 0.863 nan 8.250 nan 0.000 0.483 72 G N 3.916 112.637 108.800 -0.131 0.000 2.801 72 G HA2 -0.037 3.923 3.960 0.000 0.000 0.648 72 G HA3 -0.037 3.923 3.960 0.000 0.000 0.648 72 G C -2.911 171.972 174.900 -0.028 0.000 1.415 72 G CA -1.439 43.586 45.100 -0.125 0.000 0.887 72 G HN 0.357 nan 8.290 nan 0.000 0.627 73 P HA 0.105 nan 4.420 nan 0.000 0.257 73 P C 0.232 177.537 177.300 0.008 0.000 1.153 73 P CA 0.751 63.842 63.100 -0.015 0.000 0.762 73 P CB 0.370 32.055 31.700 -0.024 0.000 0.743 74 K N 3.285 123.694 120.400 0.016 0.000 6.402 74 K HA -0.250 4.070 4.320 0.000 0.000 0.650 74 K C 0.845 177.475 176.600 0.050 0.000 1.670 74 K CA 1.019 57.323 56.287 0.029 0.000 1.619 74 K CB -1.273 31.242 32.500 0.025 0.000 1.825 74 K HN 0.918 nan 8.250 nan 0.000 0.338 75 N N 1.376 120.110 118.700 0.056 0.000 1.320 75 N HA -0.364 4.376 4.740 0.000 0.000 0.139 75 N C -1.096 174.490 175.510 0.126 0.000 0.550 75 N CA 2.178 55.276 53.050 0.081 0.000 1.036 75 N CB -0.189 38.344 38.487 0.076 0.000 1.344 75 N HN 0.761 nan 8.380 nan 0.000 0.468 76 R N -0.000 120.585 120.500 0.142 0.000 2.448 76 R HA -0.131 4.209 4.340 0.000 0.000 0.336 76 R C 0.445 176.926 176.300 0.301 0.000 1.038 76 R CA 0.915 57.130 56.100 0.192 0.000 0.804 76 R CB -0.887 29.566 30.300 0.255 0.000 2.350 76 R HN 0.525 nan 8.270 nan 0.000 0.484 77 K N 1.336 121.861 120.400 0.207 0.000 1.977 77 K HA -0.062 4.258 4.320 0.000 0.000 0.231 77 K C 0.363 177.174 176.600 0.352 0.000 1.040 77 K CA 2.093 58.520 56.287 0.232 0.000 1.029 77 K CB -0.274 32.336 32.500 0.183 0.000 0.737 77 K HN 0.501 nan 8.250 nan 0.000 0.446 78 F N -1.454 118.598 119.950 0.170 0.000 2.195 78 F HA -0.146 4.381 4.527 0.000 0.000 0.491 78 F C -0.377 175.441 175.800 0.030 0.000 1.250 78 F CA -0.186 57.879 58.000 0.109 0.000 1.581 78 F CB -1.250 37.770 39.000 0.034 0.000 2.495 78 F HN 0.048 nan 8.300 nan 0.000 0.735 79 I N 3.495 124.120 120.570 0.092 0.000 2.371 79 I HA 0.435 4.605 4.170 0.000 0.000 0.290 79 I C 0.366 176.473 176.117 -0.016 0.000 1.028 79 I CA 0.023 61.249 61.300 -0.122 0.000 1.345 79 I CB 1.147 38.929 38.000 -0.362 0.000 1.407 79 I HN 0.486 nan 8.210 nan 0.000 0.501 80 S N 7.263 122.946 115.700 -0.029 0.000 2.570 80 S HA 0.783 5.253 4.470 0.000 0.000 0.286 80 S C -0.557 174.045 174.600 0.004 0.000 1.099 80 S CA -0.847 57.364 58.200 0.018 0.000 0.913 80 S CB 2.235 65.460 63.200 0.041 0.000 1.085 80 S HN 0.565 nan 8.310 nan 0.000 0.480 81 I N -0.815 119.771 120.570 0.027 0.000 2.476 81 I HA 0.570 4.740 4.170 0.000 0.000 0.281 81 I C -0.240 175.904 176.117 0.045 0.000 1.040 81 I CA -0.853 60.469 61.300 0.037 0.000 1.094 81 I CB 1.229 39.254 38.000 0.040 0.000 1.219 81 I HN 0.817 nan 8.210 nan 0.000 0.450 82 E N 5.564 125.791 120.200 0.044 0.000 2.855 82 E HA 0.686 5.036 4.350 0.000 0.000 0.259 82 E C -0.046 176.580 176.600 0.042 0.000 1.390 82 E CA -0.962 55.461 56.400 0.039 0.000 1.069 82 E CB 0.515 30.235 29.700 0.034 0.000 1.172 82 E HN 0.720 nan 8.360 nan 0.000 0.668 83 A N 0.484 123.326 122.820 0.036 0.000 2.309 83 A HA 0.331 4.651 4.320 0.000 0.000 0.298 83 A C -0.177 177.428 177.584 0.035 0.000 1.165 83 A CA -0.591 51.468 52.037 0.037 0.000 0.821 83 A CB 0.266 19.284 19.000 0.030 0.000 1.102 83 A HN 0.679 nan 8.150 nan 0.000 0.500 84 E N 0.000 120.223 120.200 0.038 0.000 2.725 84 E HA 0.000 4.350 4.350 0.000 0.000 0.291 84 E CA 0.000 56.421 56.400 0.035 0.000 0.976 84 E CB 0.000 29.725 29.700 0.042 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440