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 2aro_1_D DATA FIRST_RESID 20 DATA SEQUENCE KVLRDNIQGI TKPAIRRLAR RGGVKRISGL IYEETRGVLK VFLENVIRDA DATA SEQUENCE VTYTEHAKRK TVTAMDVVYA LKRQGRTLYG FGG 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.601 176.600 0.002 0.000 0.988 20 K CA 0.000 56.288 56.287 0.002 0.000 0.838 20 K CB 0.000 32.501 32.500 0.002 0.000 1.064 21 V N 2.186 122.101 119.914 0.002 0.000 2.788 21 V HA -0.008 4.112 4.120 -0.001 0.000 0.307 21 V C 0.070 176.166 176.094 0.003 0.000 1.069 21 V CA -0.050 62.252 62.300 0.003 0.000 1.173 21 V CB 0.034 31.859 31.823 0.003 0.000 0.925 21 V HN 0.439 nan 8.190 nan 0.000 0.492 22 L N 6.764 127.989 121.223 0.004 0.000 2.325 22 L HA 0.347 4.686 4.340 -0.001 0.000 0.284 22 L C 0.543 177.416 176.870 0.005 0.000 1.089 22 L CA 0.300 55.143 54.840 0.005 0.000 0.836 22 L CB 0.224 42.286 42.059 0.005 0.000 1.184 22 L HN 0.626 nan 8.230 nan 0.000 0.444 23 R N 3.643 124.146 120.500 0.006 0.000 2.346 23 R HA 0.345 4.684 4.340 -0.001 0.000 0.309 23 R C -0.799 175.507 176.300 0.009 0.000 1.119 23 R CA -0.427 55.677 56.100 0.007 0.000 1.112 23 R CB 0.506 30.810 30.300 0.007 0.000 1.132 23 R HN 0.456 nan 8.270 nan 0.000 0.538 24 D N 1.504 121.910 120.400 0.010 0.000 2.908 24 D HA 0.120 4.759 4.640 -0.001 0.000 0.361 24 D C 0.038 176.346 176.300 0.013 0.000 1.416 24 D CA -0.215 53.792 54.000 0.012 0.000 0.796 24 D CB 0.231 41.037 40.800 0.010 0.000 1.185 24 D HN 0.346 nan 8.370 nan 0.000 0.451 25 N N -0.036 118.672 118.700 0.014 0.000 2.520 25 N HA -0.074 4.665 4.740 -0.001 0.000 0.185 25 N C 1.643 177.164 175.510 0.019 0.000 1.068 25 N CA 0.254 53.313 53.050 0.015 0.000 0.911 25 N CB 0.232 38.728 38.487 0.015 0.000 0.961 25 N HN 0.241 nan 8.380 nan 0.000 0.446 26 I N 1.181 121.764 120.570 0.022 0.000 2.423 26 I HA -0.255 3.915 4.170 -0.001 0.000 0.254 26 I C 1.599 177.731 176.117 0.026 0.000 1.151 26 I CA 1.462 62.778 61.300 0.027 0.000 1.421 26 I CB -0.082 37.936 38.000 0.030 0.000 1.079 26 I HN 0.169 nan 8.210 nan 0.000 0.431 27 Q N -0.024 119.789 119.800 0.020 0.000 2.436 27 Q HA 0.062 4.401 4.340 -0.001 0.000 0.209 27 Q C 2.180 178.187 176.000 0.011 0.000 0.965 27 Q CA 1.007 56.820 55.803 0.016 0.000 0.910 27 Q CB -0.724 28.021 28.738 0.012 0.000 0.980 27 Q HN 0.616 nan 8.270 nan 0.000 0.491 28 G N 0.721 109.529 108.800 0.013 0.000 2.498 28 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.219 28 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.219 28 G C 0.743 175.650 174.900 0.012 0.000 1.119 28 G CA 0.010 45.116 45.100 0.010 0.000 0.766 28 G HN 0.176 nan 8.290 nan 0.000 0.552 29 I N 1.767 122.348 120.570 0.018 0.000 2.337 29 I HA 0.215 4.385 4.170 -0.001 0.000 0.291 29 I C 0.339 176.468 176.117 0.019 0.000 1.046 29 I CA -0.125 61.189 61.300 0.023 0.000 1.324 29 I CB 0.338 38.358 38.000 0.034 0.000 1.409 29 I HN -0.233 nan 8.210 nan 0.000 0.494 30 T N 5.752 120.310 114.554 0.007 0.000 2.922 30 T HA 0.128 4.478 4.350 -0.001 0.000 0.285 30 T C 1.297 175.973 174.700 -0.040 0.000 1.005 30 T CA -0.490 61.597 62.100 -0.021 0.000 1.061 30 T CB 1.585 70.442 68.868 -0.019 0.000 1.007 30 T HN 0.684 nan 8.240 nan 0.000 0.502 31 K N 2.767 123.085 120.400 -0.137 0.000 2.059 31 K HA -0.130 4.189 4.320 -0.001 0.000 0.212 31 K C -1.036 175.470 176.600 -0.157 0.000 1.050 31 K CA 1.845 57.938 56.287 -0.324 0.000 0.927 31 K CB -0.786 31.369 32.500 -0.575 0.000 0.714 31 K HN 0.369 nan 8.250 nan 0.000 0.447 32 P HA -0.075 nan 4.420 nan 0.000 0.219 32 P C 0.903 178.211 177.300 0.014 0.000 1.150 32 P CA 1.668 64.750 63.100 -0.030 0.000 0.814 32 P CB -0.059 31.623 31.700 -0.031 0.000 0.787 33 A N -0.276 122.552 122.820 0.014 0.000 1.883 33 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 33 A C 2.209 179.826 177.584 0.055 0.000 1.186 33 A CA 1.581 53.636 52.037 0.029 0.000 0.624 33 A CB -1.655 17.359 19.000 0.023 0.000 0.822 33 A HN 0.120 nan 8.150 nan 0.000 0.444 34 I N -1.107 119.522 120.570 0.098 0.000 2.252 34 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 34 I C 2.702 178.916 176.117 0.161 0.000 1.102 34 I CA 1.603 62.992 61.300 0.150 0.000 1.385 34 I CB -0.326 37.847 38.000 0.289 0.000 1.064 34 I HN 0.380 nan 8.210 nan 0.000 0.414 35 R N 1.305 121.935 120.500 0.216 0.000 2.096 35 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 35 R C 2.418 178.766 176.300 0.080 0.000 1.127 35 R CA 1.422 57.629 56.100 0.177 0.000 0.968 35 R CB -0.067 30.337 30.300 0.172 0.000 0.861 35 R HN 0.263 nan 8.270 nan 0.000 0.440 36 R N 0.081 120.615 120.500 0.057 0.000 2.090 36 R HA -0.031 4.309 4.340 -0.001 0.000 0.228 36 R C 2.371 178.684 176.300 0.022 0.000 1.110 36 R CA 1.209 57.328 56.100 0.032 0.000 0.973 36 R CB -0.238 30.076 30.300 0.024 0.000 0.869 36 R HN 0.230 nan 8.270 nan 0.000 0.440 37 L N 0.048 121.285 121.223 0.023 0.000 2.046 37 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 37 L C 2.628 179.495 176.870 -0.004 0.000 1.077 37 L CA 1.301 56.144 54.840 0.004 0.000 0.747 37 L CB -0.532 41.525 42.059 -0.003 0.000 0.896 37 L HN 0.238 nan 8.230 nan 0.000 0.432 38 A N -0.295 122.527 122.820 0.003 0.000 1.902 38 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 38 A C 2.387 179.967 177.584 -0.006 0.000 1.181 38 A CA 1.213 53.243 52.037 -0.011 0.000 0.623 38 A CB -0.350 18.640 19.000 -0.016 0.000 0.818 38 A HN 0.225 nan 8.150 nan 0.000 0.443 39 R N -0.550 119.953 120.500 0.006 0.000 2.081 39 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 39 R C 2.254 178.553 176.300 -0.000 0.000 1.131 39 R CA 1.635 57.738 56.100 0.005 0.000 0.960 39 R CB -0.764 29.544 30.300 0.012 0.000 0.856 39 R HN 0.635 nan 8.270 nan 0.000 0.436 40 R N 0.242 120.741 120.500 -0.001 0.000 2.105 40 R HA -0.085 4.255 4.340 -0.001 0.000 0.239 40 R C 1.914 178.207 176.300 -0.012 0.000 1.135 40 R CA 1.751 57.848 56.100 -0.005 0.000 0.967 40 R CB -0.654 29.643 30.300 -0.005 0.000 0.861 40 R HN 0.312 nan 8.270 nan 0.000 0.442 41 G N -1.535 107.255 108.800 -0.016 0.000 2.956 41 G HA2 0.150 4.110 3.960 -0.001 0.000 0.207 41 G HA3 0.150 4.110 3.960 -0.001 0.000 0.207 41 G C 0.737 175.625 174.900 -0.019 0.000 1.162 41 G CA 0.275 45.362 45.100 -0.022 0.000 0.796 41 G HN 0.590 nan 8.290 nan 0.000 0.527 42 G N -1.102 107.690 108.800 -0.013 0.000 2.147 42 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.244 42 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.244 42 G C 0.189 175.082 174.900 -0.012 0.000 1.005 42 G CA 0.094 45.187 45.100 -0.011 0.000 0.713 42 G HN 0.682 nan 8.290 nan 0.000 0.515 43 V N 0.591 120.497 119.914 -0.013 0.000 2.488 43 V HA 0.306 4.426 4.120 -0.001 0.000 0.277 43 V C 1.627 177.716 176.094 -0.008 0.000 1.046 43 V CA 0.794 63.084 62.300 -0.016 0.000 0.986 43 V CB 1.534 33.342 31.823 -0.026 0.000 0.989 43 V HN 0.422 nan 8.190 nan 0.000 0.475 44 K N 4.013 124.409 120.400 -0.008 0.000 2.137 44 K HA 0.128 4.447 4.320 -0.001 0.000 0.202 44 K C 0.950 177.551 176.600 0.002 0.000 1.052 44 K CA 0.692 56.978 56.287 -0.002 0.000 0.961 44 K CB 0.322 32.820 32.500 -0.003 0.000 0.741 44 K HN 0.616 nan 8.250 nan 0.000 0.452 45 R N 0.223 120.721 120.500 -0.003 0.000 2.584 45 R HA 0.394 4.733 4.340 -0.001 0.000 0.276 45 R C -1.772 174.520 176.300 -0.013 0.000 1.046 45 R CA -0.501 55.600 56.100 0.001 0.000 0.906 45 R CB 1.322 31.622 30.300 0.001 0.000 1.215 45 R HN 0.001 nan 8.270 nan 0.000 0.449 46 I N 2.622 123.188 120.570 -0.007 0.000 2.468 46 I HA 0.200 4.370 4.170 -0.001 0.000 0.285 46 I C 0.053 176.146 176.117 -0.040 0.000 1.039 46 I CA -0.746 60.522 61.300 -0.053 0.000 1.074 46 I CB 2.040 39.997 38.000 -0.071 0.000 1.228 46 I HN 0.589 nan 8.210 nan 0.000 0.436 47 S N 3.955 119.615 115.700 -0.068 0.000 2.558 47 S HA 0.091 4.560 4.470 -0.001 0.000 0.288 47 S C 1.547 176.126 174.600 -0.035 0.000 1.318 47 S CA 0.366 58.543 58.200 -0.038 0.000 1.056 47 S CB 1.193 64.365 63.200 -0.047 0.000 0.853 47 S HN 0.860 nan 8.310 nan 0.000 0.505 48 G N 3.578 112.421 108.800 0.071 0.000 2.462 48 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.220 48 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.220 48 G C 1.184 176.165 174.900 0.135 0.000 1.121 48 G CA 0.859 46.071 45.100 0.187 0.000 0.758 48 G HN 0.754 nan 8.290 nan 0.000 0.559 49 L N 0.451 121.689 121.223 0.026 0.000 2.376 49 L HA 0.046 4.386 4.340 -0.001 0.000 0.219 49 L C 2.622 179.453 176.870 -0.064 0.000 1.133 49 L CA 0.372 55.214 54.840 0.004 0.000 0.816 49 L CB -0.363 41.693 42.059 -0.006 0.000 0.933 49 L HN 0.395 nan 8.230 nan 0.000 0.449 50 I N -2.812 117.639 120.570 -0.199 0.000 2.493 50 I HA -0.234 3.936 4.170 -0.001 0.000 0.254 50 I C 2.235 178.170 176.117 -0.303 0.000 1.160 50 I CA 1.444 62.575 61.300 -0.282 0.000 1.445 50 I CB -0.601 37.207 38.000 -0.321 0.000 1.086 50 I HN 0.013 nan 8.210 nan 0.000 0.433 51 Y N 1.114 121.412 120.300 -0.003 0.000 2.181 51 Y HA -0.172 4.377 4.550 -0.001 0.000 0.288 51 Y C 2.695 178.594 175.900 -0.001 0.000 1.146 51 Y CA 1.931 60.030 58.100 -0.003 0.000 1.164 51 Y CB -0.877 37.582 38.460 -0.002 0.000 0.982 51 Y HN 0.261 nan 8.280 nan 0.000 0.515 52 E N 0.413 120.690 120.200 0.128 0.000 2.072 52 E HA -0.163 4.187 4.350 -0.001 0.000 0.190 52 E C 2.053 178.675 176.600 0.037 0.000 0.982 52 E CA 1.134 57.580 56.400 0.077 0.000 0.803 52 E CB -0.116 29.621 29.700 0.061 0.000 0.755 52 E HN 0.350 nan 8.360 nan 0.000 0.453 53 E N -0.519 119.686 120.200 0.008 0.000 2.070 53 E HA -0.176 4.173 4.350 -0.001 0.000 0.197 53 E C 1.896 178.492 176.600 -0.007 0.000 1.004 53 E CA 2.176 58.570 56.400 -0.009 0.000 0.805 53 E CB -0.528 29.151 29.700 -0.035 0.000 0.744 53 E HN 0.266 nan 8.360 nan 0.000 0.451 54 T N 0.239 114.782 114.554 -0.018 0.000 2.720 54 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 54 T C 1.826 176.536 174.700 0.017 0.000 1.037 54 T CA 1.478 63.572 62.100 -0.011 0.000 1.144 54 T CB -0.228 68.626 68.868 -0.022 0.000 0.864 54 T HN 0.182 nan 8.240 nan 0.000 0.444 55 R N 0.417 120.940 120.500 0.038 0.000 2.096 55 R HA -0.026 4.314 4.340 -0.001 0.000 0.235 55 R C 2.902 179.225 176.300 0.039 0.000 1.127 55 R CA 1.242 57.368 56.100 0.044 0.000 0.968 55 R CB -0.705 29.627 30.300 0.052 0.000 0.861 55 R HN 0.451 nan 8.270 nan 0.000 0.440 56 G N 0.840 109.659 108.800 0.032 0.000 2.421 56 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.216 56 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.216 56 G C 1.522 176.445 174.900 0.038 0.000 1.171 56 G CA 1.178 46.297 45.100 0.031 0.000 0.775 56 G HN 0.322 nan 8.290 nan 0.000 0.543 57 V N -0.461 119.472 119.914 0.031 0.000 2.358 57 V HA -0.038 4.082 4.120 -0.001 0.000 0.246 57 V C 2.589 178.727 176.094 0.073 0.000 1.047 57 V CA 1.780 64.105 62.300 0.041 0.000 1.035 57 V CB -0.632 31.199 31.823 0.014 0.000 0.658 57 V HN 0.214 nan 8.190 nan 0.000 0.452 58 L N 0.824 122.080 121.223 0.055 0.000 2.046 58 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 58 L C 2.577 179.527 176.870 0.135 0.000 1.077 58 L CA 2.599 57.488 54.840 0.082 0.000 0.747 58 L CB -0.995 41.091 42.059 0.045 0.000 0.896 58 L HN 0.455 nan 8.230 nan 0.000 0.432 59 K N -1.170 119.284 120.400 0.090 0.000 2.057 59 K HA -0.132 4.188 4.320 -0.001 0.000 0.207 59 K C 1.910 178.557 176.600 0.079 0.000 1.049 59 K CA 1.726 58.058 56.287 0.075 0.000 0.931 59 K CB -0.104 32.425 32.500 0.049 0.000 0.714 59 K HN 0.287 nan 8.250 nan 0.000 0.440 60 V N 1.021 120.986 119.914 0.084 0.000 2.295 60 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 60 V C 2.007 178.157 176.094 0.094 0.000 1.049 60 V CA 1.856 64.199 62.300 0.072 0.000 1.024 60 V CB -0.578 31.284 31.823 0.066 0.000 0.648 60 V HN 0.332 nan 8.190 nan 0.000 0.447 61 F N 0.289 120.240 119.950 0.002 0.000 2.065 61 F HA -0.236 4.291 4.527 -0.001 0.000 0.298 61 F C 2.091 177.892 175.800 0.003 0.000 1.112 61 F CA 1.913 59.914 58.000 0.002 0.000 1.212 61 F CB -0.285 38.715 39.000 0.000 0.000 0.975 61 F HN 0.013 nan 8.300 nan 0.000 0.476 62 L N -0.155 121.142 121.223 0.122 0.000 2.056 62 L HA -0.183 4.156 4.340 -0.001 0.000 0.207 62 L C 2.410 179.249 176.870 -0.052 0.000 1.078 62 L CA 1.490 56.345 54.840 0.024 0.000 0.749 62 L CB -0.660 41.460 42.059 0.102 0.000 0.901 62 L HN 0.191 nan 8.230 nan 0.000 0.433 63 E N -0.046 120.140 120.200 -0.023 0.000 2.038 63 E HA -0.240 4.110 4.350 -0.001 0.000 0.195 63 E C 1.921 178.478 176.600 -0.072 0.000 1.000 63 E CA 1.434 57.814 56.400 -0.033 0.000 0.803 63 E CB -0.118 29.575 29.700 -0.012 0.000 0.750 63 E HN 0.452 nan 8.360 nan 0.000 0.448 64 N N 0.381 119.017 118.700 -0.107 0.000 2.036 64 N HA -0.159 4.581 4.740 -0.001 0.000 0.195 64 N C 1.965 177.370 175.510 -0.175 0.000 1.037 64 N CA 1.222 54.188 53.050 -0.139 0.000 0.855 64 N CB -0.583 37.808 38.487 -0.159 0.000 1.033 64 N HN 0.021 nan 8.380 nan 0.000 0.423 65 V N 1.374 121.118 119.914 -0.284 0.000 2.307 65 V HA -0.122 3.998 4.120 -0.001 0.000 0.245 65 V C 2.260 178.289 176.094 -0.109 0.000 1.045 65 V CA 1.180 63.332 62.300 -0.246 0.000 1.024 65 V CB -0.399 31.188 31.823 -0.393 0.000 0.651 65 V HN 0.215 nan 8.190 nan 0.000 0.449 66 I N -0.387 120.129 120.570 -0.090 0.000 2.353 66 I HA -0.182 3.988 4.170 -0.001 0.000 0.248 66 I C 2.738 178.839 176.117 -0.027 0.000 1.119 66 I CA 1.289 62.565 61.300 -0.040 0.000 1.417 66 I CB -0.403 37.580 38.000 -0.028 0.000 1.078 66 I HN 0.208 nan 8.210 nan 0.000 0.421 67 R N 1.093 121.568 120.500 -0.041 0.000 2.083 67 R HA -0.216 4.124 4.340 -0.001 0.000 0.237 67 R C 1.748 178.024 176.300 -0.040 0.000 1.137 67 R CA 2.181 58.258 56.100 -0.038 0.000 0.951 67 R CB -0.188 30.085 30.300 -0.045 0.000 0.851 67 R HN 0.290 nan 8.270 nan 0.000 0.434 68 D N 0.074 120.453 120.400 -0.035 0.000 2.123 68 D HA -0.076 4.564 4.640 -0.001 0.000 0.200 68 D C 1.743 178.085 176.300 0.070 0.000 0.976 68 D CA 1.381 55.364 54.000 -0.027 0.000 0.831 68 D CB -0.274 40.536 40.800 0.016 0.000 0.974 68 D HN 0.374 nan 8.370 nan 0.000 0.469 69 A N 0.902 123.790 122.820 0.114 0.000 1.902 69 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 69 A C 2.440 180.097 177.584 0.122 0.000 1.181 69 A CA 2.064 54.204 52.037 0.172 0.000 0.623 69 A CB -0.859 18.188 19.000 0.078 0.000 0.818 69 A HN 0.245 nan 8.150 nan 0.000 0.443 70 V N -2.804 117.138 119.914 0.047 0.000 2.667 70 V HA -0.123 3.997 4.120 -0.001 0.000 0.252 70 V C 2.058 178.159 176.094 0.012 0.000 1.065 70 V CA 2.612 64.929 62.300 0.028 0.000 1.083 70 V CB -1.607 30.221 31.823 0.008 0.000 0.692 70 V HN 0.412 nan 8.190 nan 0.000 0.468 71 T N 0.246 114.779 114.554 -0.036 0.000 2.684 71 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 71 T C 1.700 176.333 174.700 -0.112 0.000 1.036 71 T CA 2.564 64.596 62.100 -0.113 0.000 1.148 71 T CB -0.511 68.230 68.868 -0.213 0.000 0.863 71 T HN 0.627 nan 8.240 nan 0.000 0.436 72 Y N 1.785 122.085 120.300 -0.001 0.000 2.165 72 Y HA -0.153 4.396 4.550 -0.001 0.000 0.286 72 Y C 3.007 178.913 175.900 0.010 0.000 1.155 72 Y CA 1.115 59.206 58.100 -0.015 0.000 1.164 72 Y CB -1.265 37.157 38.460 -0.063 0.000 0.978 72 Y HN 0.185 nan 8.280 nan 0.000 0.513 73 T N -0.386 114.255 114.554 0.146 0.000 2.674 73 T HA -0.193 4.156 4.350 -0.001 0.000 0.265 73 T C 1.705 176.438 174.700 0.055 0.000 1.039 73 T CA 1.748 63.895 62.100 0.078 0.000 1.150 73 T CB -0.282 68.615 68.868 0.050 0.000 0.864 73 T HN 0.394 nan 8.240 nan 0.000 0.427 74 E N -0.052 120.174 120.200 0.045 0.000 2.110 74 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 74 E C 2.175 178.789 176.600 0.022 0.000 0.988 74 E CA 0.769 57.182 56.400 0.021 0.000 0.804 74 E CB -0.190 29.516 29.700 0.010 0.000 0.745 74 E HN 0.542 nan 8.360 nan 0.000 0.458 75 H N 0.313 119.369 119.070 -0.023 0.000 2.387 75 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 75 H C 1.626 176.950 175.328 -0.007 0.000 1.099 75 H CA 1.568 57.603 56.048 -0.021 0.000 1.315 75 H CB 0.155 29.900 29.762 -0.028 0.000 1.380 75 H HN 0.150 nan 8.280 nan 0.000 0.513 76 A N 0.701 123.541 122.820 0.034 0.000 2.235 76 A HA 0.035 4.355 4.320 -0.001 0.000 0.208 76 A C 1.028 178.581 177.584 -0.052 0.000 1.172 76 A CA 0.502 52.534 52.037 -0.009 0.000 0.786 76 A CB -0.249 18.777 19.000 0.044 0.000 0.804 76 A HN 0.526 nan 8.150 nan 0.000 0.479 77 K N -0.919 119.444 120.400 -0.062 0.000 3.096 77 K HA -0.186 4.133 4.320 -0.001 0.000 0.266 77 K C -0.110 176.474 176.600 -0.025 0.000 1.043 77 K CA 0.888 57.145 56.287 -0.049 0.000 0.758 77 K CB -1.220 31.240 32.500 -0.066 0.000 1.260 77 K HN 0.655 nan 8.250 nan 0.000 0.481 78 R N -0.005 120.488 120.500 -0.011 0.000 2.758 78 R HA 0.361 4.700 4.340 -0.001 0.000 0.265 78 R C 0.742 177.042 176.300 -0.001 0.000 1.016 78 R CA -0.779 55.318 56.100 -0.004 0.000 1.040 78 R CB 0.843 31.144 30.300 0.001 0.000 1.152 78 R HN 0.017 nan 8.270 nan 0.000 0.503 79 K N -0.293 120.107 120.400 0.000 0.000 2.402 79 K HA 0.155 4.474 4.320 -0.001 0.000 0.204 79 K C -0.494 176.109 176.600 0.005 0.000 1.056 79 K CA 0.276 56.564 56.287 0.002 0.000 1.069 79 K CB 1.375 33.875 32.500 -0.001 0.000 0.888 79 K HN 0.400 nan 8.250 nan 0.000 0.546 80 T N 1.701 116.259 114.554 0.006 0.000 2.770 80 T HA 0.224 4.574 4.350 -0.001 0.000 0.297 80 T C -0.255 174.451 174.700 0.010 0.000 0.997 80 T CA -0.488 61.616 62.100 0.008 0.000 0.949 80 T CB 1.629 70.502 68.868 0.007 0.000 0.941 80 T HN -0.230 nan 8.240 nan 0.000 0.457 81 V N 5.536 125.457 119.914 0.011 0.000 2.450 81 V HA 0.197 4.316 4.120 -0.001 0.000 0.281 81 V C 1.284 177.382 176.094 0.008 0.000 1.019 81 V CA -0.321 61.986 62.300 0.013 0.000 1.062 81 V CB -0.248 31.582 31.823 0.012 0.000 0.979 81 V HN 1.044 nan 8.190 nan 0.000 0.477 82 T N 2.439 116.996 114.554 0.006 0.000 2.912 82 T HA 0.608 4.958 4.350 -0.001 0.000 0.280 82 T C 1.335 176.036 174.700 0.001 0.000 0.989 82 T CA -0.122 61.982 62.100 0.007 0.000 0.995 82 T CB 1.789 70.660 68.868 0.005 0.000 1.077 82 T HN 0.649 nan 8.240 nan 0.000 0.531 83 A N 0.900 123.730 122.820 0.017 0.000 1.940 83 A HA -0.063 4.256 4.320 -0.001 0.000 0.219 83 A C 2.214 179.810 177.584 0.020 0.000 1.176 83 A CA 1.902 53.937 52.037 -0.002 0.000 0.631 83 A CB -0.998 18.057 19.000 0.092 0.000 0.814 83 A HN 0.795 nan 8.150 nan 0.000 0.446 84 M N 0.089 119.718 119.600 0.048 0.000 2.229 84 M HA -0.090 4.390 4.480 -0.001 0.000 0.264 84 M C 1.087 177.398 176.300 0.019 0.000 1.063 84 M CA 1.597 56.941 55.300 0.073 0.000 1.114 84 M CB -0.622 32.011 32.600 0.055 0.000 1.387 84 M HN 0.375 nan 8.290 nan 0.000 0.420 85 D N -0.792 119.577 120.400 -0.051 0.000 2.149 85 D HA -0.143 4.497 4.640 -0.001 0.000 0.198 85 D C 2.103 178.405 176.300 0.003 0.000 0.990 85 D CA 1.430 55.390 54.000 -0.066 0.000 0.839 85 D CB -0.343 40.464 40.800 0.012 0.000 0.948 85 D HN 0.259 nan 8.370 nan 0.000 0.460 86 V N 0.559 120.474 119.914 0.002 0.000 2.323 86 V HA -0.171 3.949 4.120 -0.001 0.000 0.244 86 V C 2.686 178.781 176.094 0.002 0.000 1.041 86 V CA 0.803 63.096 62.300 -0.011 0.000 1.025 86 V CB -0.381 31.398 31.823 -0.074 0.000 0.656 86 V HN 0.038 nan 8.190 nan 0.000 0.451 87 V N -0.871 119.056 119.914 0.021 0.000 2.282 87 V HA -0.324 3.796 4.120 -0.001 0.000 0.249 87 V C 2.237 178.345 176.094 0.024 0.000 1.057 87 V CA 2.340 64.668 62.300 0.047 0.000 1.032 87 V CB -0.775 31.109 31.823 0.101 0.000 0.645 87 V HN 0.522 nan 8.190 nan 0.000 0.447 88 Y N 0.414 120.605 120.300 -0.182 0.000 2.181 88 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 88 Y C 2.497 178.311 175.900 -0.144 0.000 1.146 88 Y CA 1.372 59.289 58.100 -0.305 0.000 1.164 88 Y CB -0.927 37.047 38.460 -0.810 0.000 0.982 88 Y HN 0.192 nan 8.280 nan 0.000 0.515 89 A N -0.194 122.700 122.820 0.122 0.000 1.933 89 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 89 A C 2.258 179.880 177.584 0.063 0.000 1.175 89 A CA 1.567 53.722 52.037 0.197 0.000 0.628 89 A CB -1.082 18.012 19.000 0.156 0.000 0.814 89 A HN 0.473 nan 8.150 nan 0.000 0.444 90 L N -0.981 120.252 121.223 0.017 0.000 2.017 90 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 90 L C 2.581 179.454 176.870 0.006 0.000 1.073 90 L CA 1.718 56.557 54.840 -0.001 0.000 0.745 90 L CB -0.389 41.682 42.059 0.020 0.000 0.894 90 L HN 0.247 nan 8.230 nan 0.000 0.432 91 K N 0.383 120.777 120.400 -0.011 0.000 2.089 91 K HA -0.195 4.125 4.320 -0.001 0.000 0.210 91 K C 2.185 178.787 176.600 0.003 0.000 1.048 91 K CA 1.528 57.797 56.287 -0.029 0.000 0.926 91 K CB -0.179 32.253 32.500 -0.113 0.000 0.714 91 K HN 0.081 nan 8.250 nan 0.000 0.448 92 R N 0.115 120.639 120.500 0.041 0.000 2.120 92 R HA -0.085 4.255 4.340 -0.001 0.000 0.234 92 R C 1.670 177.981 176.300 0.018 0.000 1.123 92 R CA 1.141 57.273 56.100 0.053 0.000 0.975 92 R CB -0.185 30.177 30.300 0.103 0.000 0.866 92 R HN 0.413 nan 8.270 nan 0.000 0.446 93 Q N -0.551 119.250 119.800 0.001 0.000 2.444 93 Q HA 0.105 4.445 4.340 -0.001 0.000 0.206 93 Q C 0.956 176.969 176.000 0.022 0.000 0.948 93 Q CA 0.745 56.546 55.803 -0.004 0.000 0.946 93 Q CB 0.439 29.150 28.738 -0.045 0.000 1.027 93 Q HN 0.514 nan 8.270 nan 0.000 0.513 94 G N 1.572 110.382 108.800 0.017 0.000 2.132 94 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.228 94 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.228 94 G C -0.197 174.714 174.900 0.019 0.000 1.000 94 G CA -0.170 44.939 45.100 0.015 0.000 0.693 94 G HN 0.287 nan 8.290 nan 0.000 0.515 95 R N 0.087 120.602 120.500 0.025 0.000 2.480 95 R HA 0.579 4.919 4.340 -0.001 0.000 0.306 95 R C -0.806 175.499 176.300 0.009 0.000 0.958 95 R CA -0.524 55.594 56.100 0.030 0.000 0.861 95 R CB 1.650 32.003 30.300 0.089 0.000 1.171 95 R HN 0.113 nan 8.270 nan 0.000 0.445 96 T N 3.977 118.518 114.554 -0.021 0.000 2.770 96 T HA 0.241 4.591 4.350 -0.001 0.000 0.297 96 T C -0.757 173.926 174.700 -0.029 0.000 0.997 96 T CA -0.520 61.572 62.100 -0.013 0.000 0.949 96 T CB 0.700 69.551 68.868 -0.029 0.000 0.941 96 T HN 0.157 nan 8.240 nan 0.000 0.457 97 L N 5.218 126.492 121.223 0.084 0.000 2.275 97 L HA 0.510 4.849 4.340 -0.001 0.000 0.288 97 L C -1.288 175.807 176.870 0.376 0.000 1.046 97 L CA -0.536 54.398 54.840 0.155 0.000 0.805 97 L CB 0.152 42.307 42.059 0.160 0.000 1.193 97 L HN 0.454 nan 8.230 nan 0.000 0.426 98 Y N 3.807 124.179 120.300 0.120 0.000 2.334 98 Y HA 0.613 5.163 4.550 -0.001 0.000 0.328 98 Y C 1.252 177.204 175.900 0.086 0.000 1.130 98 Y CA -1.020 57.131 58.100 0.086 0.000 1.163 98 Y CB 1.773 40.255 38.460 0.036 0.000 1.207 98 Y HN 0.738 nan 8.280 nan 0.000 0.471 99 G N 1.258 110.133 108.800 0.125 0.000 2.229 99 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.189 99 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.189 99 G C 0.083 174.734 174.900 -0.415 0.000 1.000 99 G CA -0.395 44.607 45.100 -0.164 0.000 0.663 99 G HN 0.476 nan 8.290 nan 0.000 0.493 100 F N 1.634 121.616 119.950 0.053 0.000 2.791 100 F HA 0.475 5.001 4.527 -0.001 0.000 0.308 100 F C 1.929 177.748 175.800 0.032 0.000 1.138 100 F CA 0.437 58.462 58.000 0.042 0.000 1.294 100 F CB 1.147 40.179 39.000 0.053 0.000 0.975 100 F HN 0.180 nan 8.300 nan 0.000 0.512 101 G N -0.160 108.707 108.800 0.112 0.000 2.838 101 G HA2 0.224 4.184 3.960 -0.001 0.000 0.210 101 G HA3 0.224 4.184 3.960 -0.001 0.000 0.210 101 G C 1.035 175.962 174.900 0.044 0.000 1.153 101 G CA 0.321 45.468 45.100 0.078 0.000 0.778 101 G HN 0.418 nan 8.290 nan 0.000 0.539 102 G N 0.000 108.812 108.800 0.020 0.000 5.446 102 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 102 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 102 G CA 0.000 45.100 45.100 0.001 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925