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 2b9p_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFAIIQTGGK QYRVSEGDVI RVESLQGEAG DKVELKALFV GGEQTVFGED DATA SEQUENCE AGKYTVQAEV VEHGRGKKIY IRKYKSGVQY RRRTGHRQNF TAIKILGIQG 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 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.391 55.300 0.152 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 F N 1.743 121.700 119.950 0.012 0.000 2.366 2 F HA 0.793 5.320 4.527 -0.000 0.000 0.366 2 F C 0.395 176.210 175.800 0.026 0.000 1.096 2 F CA -1.009 56.979 58.000 -0.020 0.000 1.060 2 F CB 1.036 40.020 39.000 -0.028 0.000 1.282 2 F HN 0.041 nan 8.300 nan 0.000 0.450 3 A N 3.602 126.480 122.820 0.097 0.000 2.346 3 A HA 0.942 5.262 4.320 -0.000 0.000 0.313 3 A C -0.672 177.174 177.584 0.436 0.000 1.140 3 A CA -0.651 51.536 52.037 0.250 0.000 0.826 3 A CB 1.254 20.323 19.000 0.116 0.000 1.332 3 A HN 0.628 nan 8.150 nan 0.000 0.457 4 I N 1.784 123.355 120.570 1.669 0.000 2.787 4 I HA 0.134 4.304 4.170 -0.000 0.000 0.275 4 I C -0.561 174.822 176.117 -1.224 0.000 1.371 4 I CA -0.096 63.176 61.300 3.288 0.000 0.949 4 I CB 0.636 39.158 38.000 0.869 0.000 1.407 4 I HN 0.554 nan 8.210 nan 0.000 0.557 5 I N 2.578 121.010 120.570 -3.565 0.000 4.097 5 I HA 0.185 4.355 4.170 -0.000 0.000 0.198 5 I C 0.389 176.076 176.117 -0.716 0.000 1.006 5 I CA 0.577 60.997 61.300 -1.466 0.000 1.446 5 I CB -0.058 37.220 38.000 -1.204 0.000 1.316 5 I HN 0.396 nan 8.210 nan 0.000 0.425 6 Q N 0.051 119.551 119.800 -0.499 0.000 3.442 6 Q HA 0.152 4.492 4.340 -0.000 0.000 0.146 6 Q C -1.083 174.855 176.000 -0.103 0.000 0.976 6 Q CA -0.267 55.438 55.803 -0.163 0.000 1.262 6 Q CB 0.372 29.068 28.738 -0.069 0.000 1.661 6 Q HN 0.688 nan 8.270 nan 0.000 0.602 7 T N -2.824 111.700 114.554 -0.049 0.000 2.937 7 T HA 0.656 5.006 4.350 -0.000 0.000 0.283 7 T C 1.127 175.818 174.700 -0.016 0.000 1.012 7 T CA -0.112 61.965 62.100 -0.037 0.000 0.997 7 T CB 1.475 70.324 68.868 -0.031 0.000 1.136 7 T HN 0.763 nan 8.240 nan 0.000 0.551 8 G N -0.197 108.595 108.800 -0.014 0.000 3.260 8 G HA2 0.330 4.290 3.960 -0.000 0.000 0.208 8 G HA3 0.330 4.290 3.960 -0.000 0.000 0.208 8 G C 0.767 175.669 174.900 0.003 0.000 0.939 8 G CA 0.127 45.225 45.100 -0.004 0.000 1.376 8 G HN 1.608 nan 8.290 nan 0.000 0.585 9 G N -1.470 107.332 108.800 0.003 0.000 2.326 9 G HA2 0.101 4.061 3.960 -0.000 0.000 0.299 9 G HA3 0.101 4.061 3.960 -0.000 0.000 0.299 9 G C 0.460 175.370 174.900 0.017 0.000 1.643 9 G CA -0.039 45.068 45.100 0.011 0.000 0.916 9 G HN 0.178 nan 8.290 nan 0.000 0.700 10 K N 0.475 120.891 120.400 0.027 0.000 2.032 10 K HA -0.211 4.109 4.320 -0.000 0.000 0.218 10 K C 1.501 178.149 176.600 0.081 0.000 1.054 10 K CA 2.020 58.337 56.287 0.051 0.000 0.941 10 K CB -0.212 32.323 32.500 0.058 0.000 0.720 10 K HN 0.741 nan 8.250 nan 0.000 0.449 11 Q N -0.962 118.871 119.800 0.056 0.000 2.312 11 Q HA -0.262 4.078 4.340 -0.000 0.000 0.309 11 Q C -0.483 175.577 176.000 0.101 0.000 1.183 11 Q CA 0.770 56.602 55.803 0.049 0.000 0.950 11 Q CB -1.400 27.355 28.738 0.029 0.000 1.254 11 Q HN 0.358 nan 8.270 nan 0.000 0.502 12 Y N -0.639 119.635 120.300 -0.043 0.000 2.805 12 Y HA 0.586 5.136 4.550 0.000 0.000 0.321 12 Y C 0.343 176.219 175.900 -0.040 0.000 1.203 12 Y CA -1.178 56.886 58.100 -0.059 0.000 1.165 12 Y CB 1.175 39.591 38.460 -0.073 0.000 1.371 12 Y HN 0.080 nan 8.280 nan 0.000 0.564 13 R N 1.069 120.903 120.500 -1.110 0.000 2.806 13 R HA -0.026 4.314 4.340 -0.000 0.000 0.275 13 R C -2.192 173.686 176.300 -0.702 0.000 1.047 13 R CA 0.398 56.074 56.100 -0.706 0.000 0.659 13 R CB -1.950 28.229 30.300 -0.201 0.000 1.421 13 R HN 0.447 nan 8.270 nan 0.000 0.369 14 V N -0.806 118.457 119.914 -1.085 0.000 3.112 14 V HA 0.726 4.846 4.120 -0.000 0.000 0.310 14 V C 0.860 176.660 176.094 -0.491 0.000 1.364 14 V CA 0.223 62.144 62.300 -0.632 0.000 1.058 14 V CB 2.313 33.853 31.823 -0.471 0.000 1.079 14 V HN 0.517 nan 8.190 nan 0.000 0.463 15 S N -1.191 114.250 115.700 -0.432 0.000 4.257 15 S HA 0.221 4.691 4.470 -0.000 0.000 0.208 15 S C 0.627 175.086 174.600 -0.234 0.000 1.152 15 S CA 0.389 58.399 58.200 -0.316 0.000 1.110 15 S CB 0.474 63.399 63.200 -0.459 0.000 1.434 15 S HN 0.674 nan 8.310 nan 0.000 0.509 16 E N 1.119 121.148 120.200 -0.286 0.000 2.571 16 E HA 0.264 4.614 4.350 -0.000 0.000 0.204 16 E C 0.938 177.443 176.600 -0.159 0.000 0.851 16 E CA 0.210 56.504 56.400 -0.177 0.000 1.358 16 E CB -0.054 29.558 29.700 -0.148 0.000 1.327 16 E HN 0.512 nan 8.360 nan 0.000 0.665 17 G N 4.917 113.594 108.800 -0.205 0.000 2.401 17 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.288 17 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.288 17 G C -0.021 174.802 174.900 -0.128 0.000 0.917 17 G CA 0.041 45.051 45.100 -0.150 0.000 1.610 17 G HN 0.147 nan 8.290 nan 0.000 0.439 18 D N 1.334 121.682 120.400 -0.087 0.000 2.662 18 D HA -0.060 4.580 4.640 -0.000 0.000 0.233 18 D C 0.076 176.333 176.300 -0.072 0.000 1.129 18 D CA 0.050 54.010 54.000 -0.067 0.000 0.851 18 D CB 0.930 41.709 40.800 -0.036 0.000 1.152 18 D HN 0.059 nan 8.370 nan 0.000 0.507 19 V N 4.572 124.443 119.914 -0.073 0.000 2.328 19 V HA 0.146 4.266 4.120 -0.000 0.000 0.278 19 V C 0.887 176.953 176.094 -0.048 0.000 1.021 19 V CA -1.061 61.194 62.300 -0.075 0.000 0.838 19 V CB 0.624 32.392 31.823 -0.092 0.000 0.999 19 V HN 0.463 nan 8.190 nan 0.000 0.447 20 I N 5.839 126.381 120.570 -0.046 0.000 3.298 20 I HA -0.102 4.068 4.170 -0.000 0.000 0.327 20 I C 0.666 176.778 176.117 -0.007 0.000 1.247 20 I CA 0.767 62.056 61.300 -0.018 0.000 1.416 20 I CB -0.355 37.624 38.000 -0.036 0.000 1.360 20 I HN 0.475 nan 8.210 nan 0.000 0.507 21 R N 5.262 125.765 120.500 0.004 0.000 2.589 21 R HA 0.519 4.859 4.340 -0.000 0.000 0.293 21 R C -0.414 175.896 176.300 0.018 0.000 0.963 21 R CA -1.173 54.928 56.100 0.001 0.000 0.905 21 R CB 1.667 31.956 30.300 -0.019 0.000 1.144 21 R HN 0.334 nan 8.270 nan 0.000 0.459 22 V N 2.690 122.616 119.914 0.020 0.000 3.230 22 V HA -0.166 3.954 4.120 -0.000 0.000 0.302 22 V C 1.456 177.564 176.094 0.023 0.000 1.158 22 V CA 0.712 63.032 62.300 0.033 0.000 1.279 22 V CB 0.061 31.900 31.823 0.027 0.000 0.983 22 V HN 0.629 nan 8.190 nan 0.000 0.506 23 E N 1.669 121.889 120.200 0.032 0.000 2.665 23 E HA 0.131 4.481 4.350 -0.000 0.000 0.272 23 E C 0.305 176.908 176.600 0.005 0.000 1.429 23 E CA 1.009 57.422 56.400 0.020 0.000 1.219 23 E CB 0.090 29.802 29.700 0.020 0.000 0.952 23 E HN 0.959 nan 8.360 nan 0.000 0.556 24 S N -1.339 114.362 115.700 0.003 0.000 4.557 24 S HA -0.018 4.452 4.470 -0.000 0.000 0.049 24 S C -0.310 174.293 174.600 0.005 0.000 0.861 24 S CA -0.481 57.717 58.200 -0.004 0.000 0.874 24 S CB -1.428 61.759 63.200 -0.023 0.000 0.553 24 S HN 0.339 nan 8.310 nan 0.000 0.787 25 L N 1.743 122.972 121.223 0.009 0.000 2.697 25 L HA 0.257 4.597 4.340 -0.000 0.000 0.239 25 L C 1.442 178.322 176.870 0.017 0.000 1.430 25 L CA 0.439 55.288 54.840 0.015 0.000 1.193 25 L CB -0.816 41.250 42.059 0.011 0.000 1.516 25 L HN 0.592 nan 8.230 nan 0.000 0.439 26 Q N -0.833 118.980 119.800 0.021 0.000 2.353 26 Q HA 0.096 4.436 4.340 -0.000 0.000 0.226 26 Q C 1.870 177.893 176.000 0.038 0.000 0.741 26 Q CA 0.521 56.338 55.803 0.023 0.000 0.934 26 Q CB 0.568 29.316 28.738 0.016 0.000 1.292 26 Q HN 0.587 nan 8.270 nan 0.000 0.481 27 G N 0.634 109.462 108.800 0.046 0.000 2.608 27 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.210 27 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.210 27 G C 0.925 175.923 174.900 0.164 0.000 1.139 27 G CA 0.149 45.302 45.100 0.088 0.000 0.812 27 G HN 0.084 nan 8.290 nan 0.000 0.529 28 E N 0.655 120.921 120.200 0.111 0.000 1.963 28 E HA -0.148 4.202 4.350 -0.000 0.000 0.215 28 E C 2.704 179.407 176.600 0.171 0.000 0.993 28 E CA 0.962 57.452 56.400 0.149 0.000 0.880 28 E CB -0.358 29.376 29.700 0.057 0.000 0.811 28 E HN 0.221 nan 8.360 nan 0.000 0.539 29 A N 0.777 123.649 122.820 0.088 0.000 1.751 29 A HA -0.325 3.995 4.320 -0.000 0.000 0.308 29 A C 1.673 179.290 177.584 0.055 0.000 3.588 29 A CA 1.993 54.064 52.037 0.057 0.000 0.849 29 A CB -2.340 16.682 19.000 0.037 0.000 0.771 29 A HN 0.502 nan 8.150 nan 0.000 0.605 30 G N 0.149 108.989 108.800 0.068 0.000 2.326 30 G HA2 0.260 4.220 3.960 -0.000 0.000 0.286 30 G HA3 0.260 4.220 3.960 -0.000 0.000 0.286 30 G C 0.158 175.035 174.900 -0.038 0.000 0.927 30 G CA 0.556 45.626 45.100 -0.050 0.000 1.553 30 G HN 0.605 nan 8.290 nan 0.000 0.415 31 D N 1.702 122.089 120.400 -0.021 0.000 1.199 31 D HA -0.157 4.483 4.640 -0.000 0.000 0.291 31 D C 1.359 177.665 176.300 0.010 0.000 1.515 31 D CA 0.770 54.775 54.000 0.008 0.000 1.221 31 D CB 0.077 40.871 40.800 -0.009 0.000 2.436 31 D HN 0.361 nan 8.370 nan 0.000 0.734 32 K N 0.531 120.925 120.400 -0.010 0.000 2.086 32 K HA 0.115 4.435 4.320 -0.000 0.000 0.215 32 K C -0.599 175.944 176.600 -0.094 0.000 1.207 32 K CA -0.218 56.066 56.287 -0.005 0.000 1.206 32 K CB -0.536 31.962 32.500 -0.005 0.000 1.253 32 K HN 0.053 nan 8.250 nan 0.000 0.234 33 V N 0.963 120.728 119.914 -0.247 0.000 3.336 33 V HA 0.269 4.389 4.120 -0.000 0.000 0.314 33 V C 0.176 176.095 176.094 -0.293 0.000 1.088 33 V CA -0.881 60.951 62.300 -0.780 0.000 1.033 33 V CB 1.631 32.069 31.823 -2.308 0.000 1.181 33 V HN 0.460 nan 8.190 nan 0.000 0.449 34 E N 1.303 121.400 120.200 -0.173 0.000 2.224 34 E HA 0.770 5.120 4.350 -0.000 0.000 0.265 34 E C -1.540 175.229 176.600 0.282 0.000 0.878 34 E CA -0.487 56.010 56.400 0.161 0.000 0.759 34 E CB 2.296 32.019 29.700 0.039 0.000 1.164 34 E HN 0.396 nan 8.360 nan 0.000 0.414 35 L N 1.551 122.929 121.223 0.259 0.000 2.582 35 L HA 0.430 4.770 4.340 -0.000 0.000 0.257 35 L C -0.657 176.236 176.870 0.039 0.000 0.974 35 L CA -1.069 53.850 54.840 0.132 0.000 0.851 35 L CB 2.457 44.595 42.059 0.131 0.000 1.424 35 L HN 0.341 nan 8.230 nan 0.000 0.412 36 K N 1.273 121.686 120.400 0.022 0.000 2.218 36 K HA 0.642 4.962 4.320 -0.000 0.000 0.276 36 K C -0.375 176.210 176.600 -0.025 0.000 1.022 36 K CA -0.254 56.034 56.287 0.001 0.000 0.946 36 K CB 1.578 34.085 32.500 0.011 0.000 1.000 36 K HN 0.638 nan 8.250 nan 0.000 0.468 37 A N 4.756 127.548 122.820 -0.047 0.000 2.545 37 A HA 0.296 4.616 4.320 -0.000 0.000 0.300 37 A C -0.149 177.379 177.584 -0.093 0.000 1.252 37 A CA -0.810 51.178 52.037 -0.082 0.000 0.753 37 A CB 0.213 19.141 19.000 -0.119 0.000 1.144 37 A HN 0.689 nan 8.150 nan 0.000 0.457 38 L N 1.922 123.117 121.223 -0.046 0.000 2.613 38 L HA -0.075 4.265 4.340 -0.000 0.000 0.304 38 L C 0.924 177.779 176.870 -0.026 0.000 1.266 38 L CA 0.954 55.793 54.840 -0.001 0.000 0.868 38 L CB 0.007 42.075 42.059 0.015 0.000 1.111 38 L HN 0.809 nan 8.230 nan 0.000 0.515 39 F N 1.671 121.555 119.950 -0.109 0.000 2.637 39 F HA 0.414 4.941 4.527 -0.000 0.000 0.187 39 F C 0.870 176.595 175.800 -0.125 0.000 1.055 39 F CA 0.180 58.055 58.000 -0.209 0.000 0.977 39 F CB 0.886 39.743 39.000 -0.238 0.000 2.212 39 F HN 0.260 nan 8.300 nan 0.000 0.645 40 V N -1.008 119.227 119.914 0.535 0.000 7.072 40 V HA 0.089 4.209 4.120 -0.000 0.000 0.381 40 V C -0.620 175.712 176.094 0.396 0.000 0.337 40 V CA 0.152 62.722 62.300 0.449 0.000 0.766 40 V CB -2.360 29.611 31.823 0.247 0.000 0.226 40 V HN 1.298 nan 8.190 nan 0.000 1.492 41 G N -0.811 107.909 108.800 -0.133 0.000 5.310 41 G HA2 0.578 4.538 3.960 -0.000 0.000 0.203 41 G HA3 0.578 4.538 3.960 -0.000 0.000 0.203 41 G C 0.632 175.358 174.900 -0.290 0.000 0.800 41 G CA 0.373 45.616 45.100 0.238 0.000 0.754 41 G HN 2.020 nan 8.290 nan 0.000 0.308 42 G N 0.759 107.807 108.800 -2.920 0.000 2.279 42 G HA2 0.281 4.241 3.960 -0.000 0.000 0.285 42 G HA3 0.281 4.241 3.960 -0.000 0.000 0.285 42 G C 0.009 174.991 174.900 0.136 0.000 0.910 42 G CA 0.476 44.757 45.100 -1.365 0.000 1.477 42 G HN 0.375 nan 8.290 nan 0.000 0.385 43 E N 2.064 122.418 120.200 0.255 0.000 2.331 43 E HA 0.340 4.690 4.350 -0.000 0.000 0.243 43 E C -0.891 175.860 176.600 0.251 0.000 0.925 43 E CA -0.634 55.915 56.400 0.248 0.000 0.760 43 E CB 0.690 30.527 29.700 0.228 0.000 1.254 43 E HN 0.340 nan 8.360 nan 0.000 0.419 44 Q N 1.013 120.956 119.800 0.239 0.000 2.263 44 Q HA 0.205 4.545 4.340 -0.000 0.000 0.266 44 Q C -0.842 175.308 176.000 0.249 0.000 1.002 44 Q CA -0.150 55.793 55.803 0.233 0.000 0.790 44 Q CB 2.003 30.878 28.738 0.229 0.000 1.272 44 Q HN 0.664 nan 8.270 nan 0.000 0.435 45 T N -1.789 112.879 114.554 0.190 0.000 3.882 45 T HA -0.204 4.146 4.350 -0.000 0.000 0.366 45 T C 0.336 175.090 174.700 0.089 0.000 0.760 45 T CA 0.488 62.697 62.100 0.181 0.000 1.931 45 T CB -2.351 66.678 68.868 0.268 0.000 1.807 45 T HN 1.240 nan 8.240 nan 0.000 0.790 46 V N -2.319 117.559 119.914 -0.061 0.000 4.591 46 V HA -0.185 3.935 4.120 -0.000 0.000 0.261 46 V C 0.278 175.996 176.094 -0.627 0.000 0.425 46 V CA 1.862 63.969 62.300 -0.321 0.000 0.826 46 V CB -2.423 29.140 31.823 -0.433 0.000 0.812 46 V HN 0.871 nan 8.190 nan 0.000 1.340 47 F N -0.658 119.325 119.950 0.055 0.000 2.557 47 F HA 0.760 5.287 4.527 -0.000 0.000 0.316 47 F C 0.624 176.471 175.800 0.079 0.000 1.141 47 F CA 0.128 58.161 58.000 0.055 0.000 0.922 47 F CB 2.032 41.062 39.000 0.049 0.000 1.194 47 F HN 0.082 nan 8.300 nan 0.000 0.443 48 G N 1.488 110.422 108.800 0.225 0.000 2.685 48 G HA2 0.843 4.803 3.960 -0.000 0.000 0.298 48 G HA3 0.843 4.803 3.960 -0.000 0.000 0.298 48 G C -1.550 173.417 174.900 0.111 0.000 1.277 48 G CA -0.596 44.617 45.100 0.188 0.000 0.986 48 G HN 0.422 nan 8.290 nan 0.000 0.487 49 E N -0.508 119.715 120.200 0.039 0.000 2.401 49 E HA 0.263 4.613 4.350 -0.000 0.000 0.283 49 E C -1.598 174.591 176.600 -0.685 0.000 1.053 49 E CA -0.776 55.461 56.400 -0.272 0.000 0.842 49 E CB 0.918 30.427 29.700 -0.318 0.000 1.222 49 E HN 0.400 nan 8.360 nan 0.000 0.429 50 D N 0.867 120.956 120.400 -0.519 0.000 2.749 50 D HA 0.039 4.679 4.640 -0.000 0.000 0.222 50 D C 0.808 176.664 176.300 -0.740 0.000 1.131 50 D CA 1.004 54.739 54.000 -0.441 0.000 0.845 50 D CB 0.510 41.134 40.800 -0.294 0.000 1.196 50 D HN 0.553 nan 8.370 nan 0.000 0.503 51 A N 2.275 125.027 122.820 -0.114 0.000 2.239 51 A HA 0.146 4.466 4.320 -0.000 0.000 0.209 51 A C 1.913 179.548 177.584 0.085 0.000 1.171 51 A CA 1.239 53.442 52.037 0.276 0.000 0.768 51 A CB -0.109 19.045 19.000 0.257 0.000 0.790 51 A HN 0.589 nan 8.150 nan 0.000 0.478 52 G N -0.372 108.377 108.800 -0.085 0.000 2.762 52 G HA2 0.027 3.987 3.960 -0.000 0.000 0.209 52 G HA3 0.027 3.987 3.960 -0.000 0.000 0.209 52 G C 1.474 176.293 174.900 -0.134 0.000 1.134 52 G CA 0.410 45.469 45.100 -0.068 0.000 0.781 52 G HN 0.536 nan 8.290 nan 0.000 0.528 53 K N 0.102 120.326 120.400 -0.294 0.000 2.026 53 K HA -0.058 4.262 4.320 -0.000 0.000 0.208 53 K C 1.932 178.377 176.600 -0.258 0.000 1.048 53 K CA 1.165 57.259 56.287 -0.321 0.000 0.929 53 K CB -0.412 31.797 32.500 -0.485 0.000 0.713 53 K HN 0.445 nan 8.250 nan 0.000 0.439 54 Y N 2.066 122.276 120.300 -0.150 0.000 2.044 54 Y HA -0.224 4.326 4.550 0.000 0.000 0.264 54 Y C 1.910 177.780 175.900 -0.049 0.000 1.111 54 Y CA 1.216 59.215 58.100 -0.167 0.000 1.088 54 Y CB -1.539 36.706 38.460 -0.358 0.000 0.981 54 Y HN 0.123 nan 8.280 nan 0.000 0.478 55 T N -1.100 113.556 114.554 0.169 0.000 2.465 55 T HA -0.108 4.242 4.350 -0.000 0.000 0.404 55 T C 0.348 175.090 174.700 0.069 0.000 1.002 55 T CA 0.654 62.817 62.100 0.106 0.000 3.945 55 T CB -1.472 67.435 68.868 0.065 0.000 0.543 55 T HN 0.301 nan 8.240 nan 0.000 0.196 56 V N -0.899 119.067 119.914 0.087 0.000 3.742 56 V HA 0.184 4.304 4.120 -0.000 0.000 0.178 56 V C 1.229 177.365 176.094 0.070 0.000 1.450 56 V CA 0.386 62.721 62.300 0.059 0.000 1.165 56 V CB 0.306 32.151 31.823 0.037 0.000 1.156 56 V HN 0.644 nan 8.190 nan 0.000 0.565 57 Q N -0.086 119.775 119.800 0.102 0.000 3.058 57 Q HA 0.716 5.056 4.340 -0.000 0.000 0.200 57 Q C 0.138 176.218 176.000 0.132 0.000 1.157 57 Q CA 0.745 56.611 55.803 0.105 0.000 0.438 57 Q CB 2.106 30.911 28.738 0.111 0.000 5.373 57 Q HN 0.559 nan 8.270 nan 0.000 0.311 58 A N -0.691 122.219 122.820 0.150 0.000 3.880 58 A HA 0.212 4.532 4.320 -0.000 0.000 0.109 58 A C -0.985 176.633 177.584 0.055 0.000 1.279 58 A CA 0.030 52.145 52.037 0.131 0.000 1.275 58 A CB -0.295 18.738 19.000 0.054 0.000 1.210 58 A HN 0.649 nan 8.150 nan 0.000 0.569 59 E N -2.414 117.775 120.200 -0.018 0.000 2.109 59 E HA 0.680 5.030 4.350 -0.000 0.000 0.168 59 E C -1.767 174.821 176.600 -0.020 0.000 1.133 59 E CA -0.090 56.293 56.400 -0.029 0.000 0.857 59 E CB 2.071 31.718 29.700 -0.087 0.000 2.101 59 E HN 1.297 nan 8.360 nan 0.000 0.480 60 V N 0.448 120.348 119.914 -0.023 0.000 2.934 60 V HA 0.236 4.356 4.120 -0.000 0.000 0.256 60 V C -1.481 174.614 176.094 0.003 0.000 1.791 60 V CA -0.922 61.376 62.300 -0.004 0.000 0.927 60 V CB 1.479 33.317 31.823 0.025 0.000 1.354 60 V HN 0.404 nan 8.190 nan 0.000 0.455 61 V N 1.207 121.129 119.914 0.013 0.000 2.925 61 V HA 0.465 4.585 4.120 -0.000 0.000 0.311 61 V C -0.381 175.774 176.094 0.103 0.000 1.104 61 V CA -0.714 61.600 62.300 0.022 0.000 0.954 61 V CB 2.383 34.195 31.823 -0.019 0.000 1.022 61 V HN 0.976 nan 8.190 nan 0.000 0.427 62 E N 2.438 122.710 120.200 0.119 0.000 2.324 62 E HA 0.190 4.540 4.350 -0.000 0.000 0.271 62 E C -0.933 175.832 176.600 0.275 0.000 1.028 62 E CA -0.472 56.057 56.400 0.215 0.000 0.890 62 E CB 0.328 30.081 29.700 0.088 0.000 1.004 62 E HN 0.597 nan 8.360 nan 0.000 0.431 63 H N 2.688 121.756 119.070 -0.003 0.000 3.412 63 H HA 0.030 4.586 4.556 -0.000 0.000 0.240 63 H C 1.168 176.498 175.328 0.003 0.000 1.213 63 H CA -0.037 56.012 56.048 0.001 0.000 1.497 63 H CB -0.280 29.483 29.762 0.002 0.000 1.619 63 H HN 0.756 nan 8.280 nan 0.000 0.508 64 G N 3.180 112.046 108.800 0.111 0.000 2.547 64 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.214 64 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.214 64 G C 0.594 175.529 174.900 0.059 0.000 1.254 64 G CA 0.169 45.309 45.100 0.067 0.000 0.817 64 G HN 0.472 nan 8.290 nan 0.000 0.551 65 R N -2.572 117.961 120.500 0.055 0.000 3.176 65 R HA 0.593 4.933 4.340 -0.000 0.000 0.247 65 R C -0.646 175.685 176.300 0.050 0.000 1.382 65 R CA -0.399 55.731 56.100 0.049 0.000 1.040 65 R CB 0.890 31.219 30.300 0.049 0.000 1.426 65 R HN 0.244 nan 8.270 nan 0.000 0.485 66 G N 1.048 109.875 108.800 0.046 0.000 4.566 66 G HA2 0.204 4.164 3.960 -0.000 0.000 0.276 66 G HA3 0.204 4.164 3.960 -0.000 0.000 0.276 66 G C -0.697 174.229 174.900 0.044 0.000 1.248 66 G CA -0.503 44.623 45.100 0.043 0.000 0.858 66 G HN 0.205 nan 8.290 nan 0.000 0.549 67 K N 0.844 121.313 120.400 0.115 0.000 2.572 67 K HA -0.150 4.170 4.320 -0.000 0.000 0.273 67 K C 0.327 176.971 176.600 0.073 0.000 0.990 67 K CA 0.884 57.276 56.287 0.174 0.000 1.097 67 K CB 0.707 33.446 32.500 0.397 0.000 0.819 67 K HN 0.416 nan 8.250 nan 0.000 0.482 68 K N 4.905 125.271 120.400 -0.058 0.000 2.354 68 K HA 0.109 4.429 4.320 -0.000 0.000 0.257 68 K C -0.793 175.739 176.600 -0.115 0.000 1.062 68 K CA -0.727 55.513 56.287 -0.078 0.000 0.971 68 K CB 0.115 32.555 32.500 -0.100 0.000 1.305 68 K HN 0.389 nan 8.250 nan 0.000 0.449 69 I N 3.430 124.011 120.570 0.018 0.000 2.808 69 I HA -0.328 3.842 4.170 -0.000 0.000 0.126 69 I C -0.612 175.525 176.117 0.034 0.000 0.890 69 I CA 1.090 62.444 61.300 0.092 0.000 2.783 69 I CB -0.948 37.092 38.000 0.067 0.000 0.624 69 I HN 0.507 nan 8.210 nan 0.000 0.351 70 Y N 6.934 127.296 120.300 0.103 0.000 2.568 70 Y HA 0.358 4.908 4.550 -0.000 0.000 0.338 70 Y C 0.924 176.877 175.900 0.087 0.000 1.245 70 Y CA -0.459 57.687 58.100 0.077 0.000 1.667 70 Y CB -0.204 38.294 38.460 0.062 0.000 1.568 70 Y HN 0.298 nan 8.280 nan 0.000 0.471 71 I N 2.478 123.115 120.570 0.112 0.000 2.794 71 I HA -0.404 3.766 4.170 -0.000 0.000 0.131 71 I C 0.089 176.290 176.117 0.140 0.000 0.889 71 I CA 0.992 62.344 61.300 0.087 0.000 2.776 71 I CB -0.190 37.840 38.000 0.049 0.000 0.612 71 I HN 0.671 nan 8.210 nan 0.000 0.351 72 R N 3.231 123.783 120.500 0.087 0.000 6.121 72 R HA 0.141 4.481 4.340 -0.000 0.000 0.268 72 R C -1.180 175.036 176.300 -0.140 0.000 0.887 72 R CA -0.795 55.382 56.100 0.129 0.000 1.615 72 R CB 0.818 31.321 30.300 0.339 0.000 1.213 72 R HN 0.583 nan 8.270 nan 0.000 0.738 73 K N 2.543 122.790 120.400 -0.255 0.000 2.156 73 K HA 0.501 4.821 4.320 -0.000 0.000 0.250 73 K C -0.550 175.826 176.600 -0.374 0.000 0.955 73 K CA -0.744 55.169 56.287 -0.623 0.000 0.855 73 K CB 1.508 33.836 32.500 -0.285 0.000 1.101 73 K HN 0.515 nan 8.250 nan 0.000 0.434 74 Y N 0.501 120.848 120.300 0.078 0.000 2.470 74 Y HA 0.223 4.773 4.550 0.000 0.000 0.352 74 Y C -0.240 175.699 175.900 0.065 0.000 0.967 74 Y CA -1.272 56.878 58.100 0.084 0.000 1.121 74 Y CB 0.537 39.069 38.460 0.121 0.000 1.149 74 Y HN 0.149 nan 8.280 nan 0.000 0.641 75 K N 2.661 123.120 120.400 0.098 0.000 2.258 75 K HA -0.018 4.302 4.320 -0.000 0.000 0.266 75 K C 0.271 176.924 176.600 0.089 0.000 1.204 75 K CA 0.319 56.642 56.287 0.060 0.000 1.206 75 K CB 0.095 32.610 32.500 0.025 0.000 0.854 75 K HN 0.633 nan 8.250 nan 0.000 0.453 76 S N 1.624 117.386 115.700 0.103 0.000 2.681 76 S HA 0.466 4.936 4.470 -0.000 0.000 0.313 76 S C 0.444 175.080 174.600 0.061 0.000 1.137 76 S CA -0.689 57.572 58.200 0.103 0.000 1.045 76 S CB 1.033 64.317 63.200 0.139 0.000 1.208 76 S HN 0.492 nan 8.310 nan 0.000 0.523 77 G N 1.055 109.878 108.800 0.038 0.000 2.680 77 G HA2 0.806 4.766 3.960 -0.000 0.000 0.290 77 G HA3 0.806 4.766 3.960 -0.000 0.000 0.290 77 G C -0.913 173.962 174.900 -0.043 0.000 1.355 77 G CA -0.556 44.543 45.100 -0.003 0.000 0.903 77 G HN 1.650 nan 8.290 nan 0.000 0.474 78 V N -2.319 117.513 119.914 -0.135 0.000 3.174 78 V HA 0.388 4.508 4.120 -0.000 0.000 0.280 78 V C 0.514 176.280 176.094 -0.547 0.000 1.554 78 V CA -0.809 61.252 62.300 -0.399 0.000 1.016 78 V CB 1.290 32.920 31.823 -0.321 0.000 1.197 78 V HN 0.813 nan 8.190 nan 0.000 0.453 79 Q N 1.071 120.366 119.800 -0.841 0.000 2.368 79 Q HA -0.082 4.258 4.340 -0.000 0.000 0.210 79 Q C 0.547 176.354 176.000 -0.321 0.000 0.982 79 Q CA 2.290 57.797 55.803 -0.494 0.000 0.884 79 Q CB -0.528 27.987 28.738 -0.372 0.000 0.933 79 Q HN 0.927 nan 8.270 nan 0.000 0.460 80 Y N 0.518 120.825 120.300 0.012 0.000 2.581 80 Y HA 0.273 4.823 4.550 0.000 0.000 0.346 80 Y C -0.195 175.712 175.900 0.011 0.000 1.147 80 Y CA -0.683 57.423 58.100 0.011 0.000 1.353 80 Y CB -0.455 38.013 38.460 0.012 0.000 1.187 80 Y HN -0.055 nan 8.280 nan 0.000 0.505 81 R N 1.021 121.553 120.500 0.054 0.000 3.264 81 R HA -0.203 4.137 4.340 -0.000 0.000 0.251 81 R C -0.940 175.392 176.300 0.054 0.000 0.971 81 R CA 0.560 56.685 56.100 0.041 0.000 0.658 81 R CB -1.544 28.785 30.300 0.048 0.000 1.095 81 R HN 0.516 nan 8.270 nan 0.000 0.443 82 R N 0.408 120.934 120.500 0.043 0.000 2.531 82 R HA 0.399 4.739 4.340 -0.000 0.000 0.293 82 R C -0.173 176.145 176.300 0.029 0.000 1.124 82 R CA -0.823 55.310 56.100 0.055 0.000 0.945 82 R CB 1.856 32.218 30.300 0.103 0.000 1.195 82 R HN 0.118 nan 8.270 nan 0.000 0.433 83 R N 0.547 121.061 120.500 0.024 0.000 3.150 83 R HA 0.674 5.014 4.340 -0.000 0.000 0.236 83 R C -0.689 175.625 176.300 0.024 0.000 1.469 83 R CA -0.850 55.258 56.100 0.014 0.000 1.045 83 R CB 2.083 32.380 30.300 -0.005 0.000 1.481 83 R HN 0.776 nan 8.270 nan 0.000 0.506 84 T N -2.674 111.884 114.554 0.006 0.000 2.948 84 T HA 0.273 4.623 4.350 -0.000 0.000 0.304 84 T C -0.872 173.806 174.700 -0.036 0.000 1.767 84 T CA -0.710 61.382 62.100 -0.014 0.000 1.010 84 T CB -0.064 68.831 68.868 0.044 0.000 2.045 84 T HN 0.923 nan 8.240 nan 0.000 0.542 85 G N 0.539 109.243 108.800 -0.161 0.000 2.684 85 G HA2 0.653 4.613 3.960 -0.000 0.000 0.289 85 G HA3 0.653 4.613 3.960 -0.000 0.000 0.289 85 G C -1.815 172.865 174.900 -0.366 0.000 1.416 85 G CA -0.642 44.361 45.100 -0.161 0.000 1.235 85 G HN 0.993 nan 8.290 nan 0.000 0.576 86 H N 0.763 119.902 119.070 0.116 0.000 2.679 86 H HA 0.527 5.083 4.556 -0.000 0.000 0.360 86 H C 0.259 175.579 175.328 -0.013 0.000 1.105 86 H CA -0.762 55.397 56.048 0.184 0.000 1.196 86 H CB 2.111 32.059 29.762 0.311 0.000 1.636 86 H HN 0.369 nan 8.280 nan 0.000 0.531 87 R N 1.524 122.027 120.500 0.004 0.000 2.546 87 R HA 0.201 4.541 4.340 -0.000 0.000 0.266 87 R C 0.154 176.628 176.300 0.290 0.000 1.086 87 R CA -1.047 54.826 56.100 -0.378 0.000 1.160 87 R CB 0.699 30.902 30.300 -0.161 0.000 1.138 87 R HN 0.565 nan 8.270 nan 0.000 0.567 88 Q N 0.887 120.921 119.800 0.390 0.000 2.681 88 Q HA -0.159 4.181 4.340 -0.000 0.000 0.286 88 Q C -0.008 176.115 176.000 0.205 0.000 1.231 88 Q CA 0.949 57.185 55.803 0.722 0.000 1.043 88 Q CB 0.262 29.254 28.738 0.425 0.000 1.336 88 Q HN 0.611 nan 8.270 nan 0.000 0.516 89 N N -0.953 117.629 118.700 -0.196 0.000 3.234 89 N HA 0.089 4.829 4.740 -0.000 0.000 0.237 89 N C -0.591 174.754 175.510 -0.275 0.000 1.372 89 N CA -0.110 52.684 53.050 -0.427 0.000 1.273 89 N CB -0.579 37.427 38.487 -0.802 0.000 0.973 89 N HN 0.398 nan 8.380 nan 0.000 0.898 90 F N 2.494 122.472 119.950 0.047 0.000 2.055 90 F HA -0.159 4.368 4.527 -0.000 0.000 0.457 90 F C 1.728 177.574 175.800 0.077 0.000 0.850 90 F CA 0.181 58.209 58.000 0.047 0.000 1.015 90 F CB -1.224 37.799 39.000 0.038 0.000 0.791 90 F HN 0.269 nan 8.300 nan 0.000 0.504 91 T N 0.709 115.378 114.554 0.192 0.000 3.166 91 T HA 0.805 5.155 4.350 -0.000 0.000 0.182 91 T C 0.501 175.292 174.700 0.152 0.000 0.810 91 T CA 0.138 62.341 62.100 0.172 0.000 1.441 91 T CB 0.174 69.102 68.868 0.099 0.000 2.201 91 T HN 2.042 nan 8.240 nan 0.000 0.414 92 A N -0.117 122.759 122.820 0.092 0.000 2.435 92 A HA 0.344 4.664 4.320 -0.000 0.000 0.686 92 A C -1.332 176.293 177.584 0.069 0.000 0.139 92 A CA -0.746 51.338 52.037 0.078 0.000 0.027 92 A CB -1.504 17.551 19.000 0.091 0.000 3.972 92 A HN 0.712 nan 8.150 nan 0.000 0.548 93 I N 2.131 122.729 120.570 0.045 0.000 2.359 93 I HA 0.418 4.588 4.170 -0.000 0.000 0.294 93 I C 0.780 176.916 176.117 0.033 0.000 0.987 93 I CA -0.034 61.291 61.300 0.042 0.000 1.225 93 I CB 1.539 39.559 38.000 0.033 0.000 1.366 93 I HN 0.591 nan 8.210 nan 0.000 0.466 94 K N 5.716 126.142 120.400 0.043 0.000 2.126 94 K HA 0.729 5.049 4.320 -0.000 0.000 0.257 94 K C -1.239 175.372 176.600 0.019 0.000 1.007 94 K CA -0.481 55.823 56.287 0.028 0.000 0.928 94 K CB 1.005 33.529 32.500 0.040 0.000 1.013 94 K HN 0.270 nan 8.250 nan 0.000 0.473 95 I N 1.259 121.830 120.570 0.001 0.000 2.739 95 I HA 0.081 4.251 4.170 -0.000 0.000 0.287 95 I C -0.487 175.621 176.117 -0.016 0.000 1.558 95 I CA -0.681 60.620 61.300 0.002 0.000 1.050 95 I CB 0.910 38.895 38.000 -0.025 0.000 1.432 95 I HN 0.514 nan 8.210 nan 0.000 0.432 96 L N 1.516 122.735 121.223 -0.008 0.000 2.464 96 L HA 0.825 5.165 4.340 -0.000 0.000 0.264 96 L C 0.738 177.586 176.870 -0.036 0.000 1.199 96 L CA -0.196 54.627 54.840 -0.029 0.000 0.818 96 L CB 0.448 42.494 42.059 -0.021 0.000 1.102 96 L HN 0.832 nan 8.230 nan 0.000 0.473 97 G N 3.029 111.791 108.800 -0.063 0.000 2.639 97 G HA2 0.444 4.404 3.960 -0.000 0.000 0.312 97 G HA3 0.444 4.404 3.960 -0.000 0.000 0.312 97 G C 0.002 174.872 174.900 -0.050 0.000 0.911 97 G CA -0.624 44.438 45.100 -0.064 0.000 1.410 97 G HN 0.590 nan 8.290 nan 0.000 0.469 98 I N 2.142 122.696 120.570 -0.027 0.000 2.460 98 I HA 0.032 4.202 4.170 -0.000 0.000 0.297 98 I C 0.617 176.725 176.117 -0.016 0.000 1.139 98 I CA 0.185 61.477 61.300 -0.013 0.000 1.340 98 I CB 0.131 38.134 38.000 0.005 0.000 1.444 98 I HN 0.362 nan 8.210 nan 0.000 0.557 99 Q N 4.903 124.695 119.800 -0.014 0.000 2.243 99 Q HA 0.740 5.080 4.340 -0.000 0.000 0.252 99 Q C 0.353 176.367 176.000 0.023 0.000 0.909 99 Q CA -0.509 55.292 55.803 -0.003 0.000 0.922 99 Q CB 2.133 30.870 28.738 -0.002 0.000 1.215 99 Q HN 0.855 nan 8.270 nan 0.000 0.427 100 G N 0.000 108.824 108.800 0.040 0.000 5.446 100 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 100 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 100 G CA 0.000 45.136 45.100 0.060 0.000 0.502 100 G HN 0.000 nan 8.290 nan 0.000 0.925