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 3etw_1_A DATA FIRST_RESID 4 DATA SEQUENCE AASLVGELQA LDAEYQNLAN QEEARFNEER AQADAARQAL AQNEQVYNEL DATA SEQUENCE SQRAQRLQAE ANTRFYKSQY QELASKYEDA LKKLEAEMEQ QKAVISDFEK DATA SEQUENCE IQALRAGNL 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.582 177.584 -0.003 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 4 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 5 A N 0.360 123.179 122.820 -0.002 0.000 1.968 5 A HA 0.163 4.483 4.320 0.000 0.000 0.217 5 A C 2.212 179.795 177.584 -0.001 0.000 1.169 5 A CA 2.371 54.407 52.037 -0.002 0.000 0.638 5 A CB -0.643 18.357 19.000 -0.001 0.000 0.812 5 A HN 0.650 nan 8.150 nan 0.000 0.446 6 S N -0.142 115.557 115.700 -0.001 0.000 2.355 6 S HA -0.069 4.401 4.470 0.000 0.000 0.222 6 S C 1.864 176.463 174.600 -0.002 0.000 1.031 6 S CA 1.114 59.313 58.200 -0.001 0.000 0.993 6 S CB -0.456 62.743 63.200 -0.001 0.000 0.859 6 S HN 0.515 nan 8.310 nan 0.000 0.453 7 L N 1.585 122.806 121.223 -0.003 0.000 2.042 7 L HA -0.141 4.199 4.340 0.000 0.000 0.210 7 L C 2.229 179.096 176.870 -0.005 0.000 1.076 7 L CA 1.316 56.153 54.840 -0.005 0.000 0.749 7 L CB -0.447 41.608 42.059 -0.006 0.000 0.893 7 L HN 0.208 nan 8.230 nan 0.000 0.432 8 V N -0.217 119.694 119.914 -0.005 0.000 2.392 8 V HA -0.241 3.879 4.120 0.000 0.000 0.249 8 V C 2.551 178.643 176.094 -0.003 0.000 1.059 8 V CA 1.916 64.214 62.300 -0.005 0.000 1.051 8 V CB -1.097 30.724 31.823 -0.004 0.000 0.658 8 V HN 0.639 nan 8.190 nan 0.000 0.455 9 G N -1.173 107.627 108.800 -0.001 0.000 2.421 9 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 9 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 9 G C 1.509 176.410 174.900 0.002 0.000 1.143 9 G CA 0.739 45.840 45.100 0.001 0.000 0.784 9 G HN 0.551 nan 8.290 nan 0.000 0.541 10 E N 0.086 120.286 120.200 0.000 0.000 2.051 10 E HA -0.083 4.267 4.350 0.000 0.000 0.192 10 E C 2.501 179.100 176.600 -0.001 0.000 0.991 10 E CA 0.642 57.042 56.400 0.000 0.000 0.799 10 E CB -0.181 29.518 29.700 -0.002 0.000 0.748 10 E HN 0.438 nan 8.360 nan 0.000 0.449 11 L N 0.453 121.673 121.223 -0.006 0.000 2.046 11 L HA -0.231 4.109 4.340 0.000 0.000 0.208 11 L C 2.689 179.555 176.870 -0.007 0.000 1.077 11 L CA 1.363 56.196 54.840 -0.012 0.000 0.747 11 L CB -0.444 41.604 42.059 -0.017 0.000 0.896 11 L HN 0.214 nan 8.230 nan 0.000 0.432 12 Q N -0.261 119.539 119.800 -0.000 0.000 2.167 12 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 12 Q C 2.440 178.449 176.000 0.016 0.000 0.970 12 Q CA 1.377 57.184 55.803 0.007 0.000 0.855 12 Q CB -0.219 28.523 28.738 0.007 0.000 0.911 12 Q HN 0.555 nan 8.270 nan 0.000 0.438 13 A N 1.074 123.902 122.820 0.014 0.000 1.898 13 A HA -0.112 4.209 4.320 0.000 0.000 0.216 13 A C 2.067 179.669 177.584 0.029 0.000 1.181 13 A CA 0.903 52.952 52.037 0.020 0.000 0.620 13 A CB -0.586 18.422 19.000 0.015 0.000 0.819 13 A HN 0.265 nan 8.150 nan 0.000 0.442 14 L N -0.686 120.551 121.223 0.023 0.000 2.131 14 L HA -0.189 4.151 4.340 0.000 0.000 0.210 14 L C 2.274 179.178 176.870 0.058 0.000 1.092 14 L CA 1.750 56.609 54.840 0.032 0.000 0.759 14 L CB -0.541 41.523 42.059 0.008 0.000 0.903 14 L HN 0.445 nan 8.230 nan 0.000 0.435 15 D N -0.062 120.363 120.400 0.042 0.000 2.149 15 D HA -0.130 4.510 4.640 0.000 0.000 0.201 15 D C 2.169 178.547 176.300 0.130 0.000 0.972 15 D CA 1.121 55.167 54.000 0.076 0.000 0.835 15 D CB 0.224 41.045 40.800 0.035 0.000 0.966 15 D HN 0.239 nan 8.370 nan 0.000 0.476 16 A N 0.287 123.155 122.820 0.080 0.000 1.930 16 A HA -0.152 4.169 4.320 0.000 0.000 0.217 16 A C 2.075 179.702 177.584 0.071 0.000 1.175 16 A CA 1.370 53.447 52.037 0.066 0.000 0.627 16 A CB -0.542 18.483 19.000 0.041 0.000 0.815 16 A HN 0.262 nan 8.150 nan 0.000 0.443 17 E N -1.590 118.657 120.200 0.079 0.000 2.077 17 E HA -0.206 4.144 4.350 0.000 0.000 0.193 17 E C 1.856 178.516 176.600 0.100 0.000 0.989 17 E CA 1.454 57.897 56.400 0.072 0.000 0.800 17 E CB -0.325 29.416 29.700 0.068 0.000 0.746 17 E HN 0.809 nan 8.360 nan 0.000 0.452 18 Y N 1.899 122.200 120.300 0.001 0.000 2.097 18 Y HA -0.288 4.262 4.550 0.000 0.000 0.282 18 Y C 2.359 178.259 175.900 0.001 0.000 1.152 18 Y CA 1.700 59.800 58.100 0.000 0.000 1.136 18 Y CB 0.031 38.490 38.460 -0.001 0.000 0.975 18 Y HN -0.024 nan 8.280 nan 0.000 0.498 19 Q N 0.273 120.089 119.800 0.027 0.000 2.050 19 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 19 Q C 1.869 177.812 176.000 -0.095 0.000 0.980 19 Q CA 1.624 57.380 55.803 -0.078 0.000 0.840 19 Q CB -0.514 28.248 28.738 0.040 0.000 0.898 19 Q HN 0.580 nan 8.270 nan 0.000 0.424 20 N N 0.914 119.591 118.700 -0.038 0.000 2.142 20 N HA -0.121 4.619 4.740 0.000 0.000 0.186 20 N C 1.836 177.315 175.510 -0.051 0.000 1.023 20 N CA 0.587 53.618 53.050 -0.031 0.000 0.852 20 N CB -0.385 38.099 38.487 -0.005 0.000 0.998 20 N HN 0.115 nan 8.380 nan 0.000 0.424 21 L N 1.220 122.405 121.223 -0.064 0.000 2.017 21 L HA -0.008 4.332 4.340 0.000 0.000 0.208 21 L C 2.092 178.895 176.870 -0.113 0.000 1.073 21 L CA 1.608 56.407 54.840 -0.067 0.000 0.745 21 L CB -1.083 40.946 42.059 -0.050 0.000 0.894 21 L HN 0.134 nan 8.230 nan 0.000 0.432 22 A N -0.341 122.349 122.820 -0.216 0.000 1.908 22 A HA -0.246 4.075 4.320 0.000 0.000 0.218 22 A C 2.088 179.597 177.584 -0.126 0.000 1.181 22 A CA 2.001 53.901 52.037 -0.229 0.000 0.627 22 A CB -0.846 17.919 19.000 -0.392 0.000 0.818 22 A HN 0.637 nan 8.150 nan 0.000 0.445 23 N N -0.090 118.550 118.700 -0.100 0.000 2.188 23 N HA -0.147 4.593 4.740 0.000 0.000 0.184 23 N C 1.881 177.378 175.510 -0.021 0.000 1.018 23 N CA 1.561 54.581 53.050 -0.049 0.000 0.858 23 N CB -0.441 38.024 38.487 -0.036 0.000 0.989 23 N HN 0.692 nan 8.380 nan 0.000 0.426 24 Q N 0.289 120.076 119.800 -0.023 0.000 2.172 24 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 24 Q C 1.661 177.669 176.000 0.014 0.000 0.964 24 Q CA 0.867 56.669 55.803 -0.002 0.000 0.855 24 Q CB -0.005 28.731 28.738 -0.004 0.000 0.918 24 Q HN 0.306 nan 8.270 nan 0.000 0.444 25 E N 1.565 121.765 120.200 -0.000 0.000 2.072 25 E HA -0.231 4.120 4.350 0.000 0.000 0.191 25 E C 1.741 178.380 176.600 0.065 0.000 0.985 25 E CA 1.387 57.799 56.400 0.020 0.000 0.801 25 E CB 0.045 29.732 29.700 -0.021 0.000 0.750 25 E HN 0.219 nan 8.360 nan 0.000 0.452 26 E N -0.094 120.129 120.200 0.038 0.000 2.072 26 E HA -0.059 4.291 4.350 0.000 0.000 0.191 26 E C 1.840 178.524 176.600 0.140 0.000 0.985 26 E CA 1.494 57.944 56.400 0.084 0.000 0.801 26 E CB -0.526 29.189 29.700 0.025 0.000 0.750 26 E HN 0.310 nan 8.360 nan 0.000 0.452 27 A N 0.891 123.759 122.820 0.080 0.000 1.902 27 A HA -0.174 4.146 4.320 0.000 0.000 0.217 27 A C 2.291 179.920 177.584 0.074 0.000 1.181 27 A CA 1.624 53.700 52.037 0.065 0.000 0.623 27 A CB -0.553 18.467 19.000 0.033 0.000 0.818 27 A HN 0.185 nan 8.150 nan 0.000 0.443 28 R N -1.656 118.895 120.500 0.085 0.000 2.092 28 R HA -0.125 4.215 4.340 0.000 0.000 0.231 28 R C 1.965 178.338 176.300 0.121 0.000 1.119 28 R CA 1.628 57.776 56.100 0.080 0.000 0.970 28 R CB -0.450 29.894 30.300 0.074 0.000 0.864 28 R HN 0.547 nan 8.270 nan 0.000 0.440 29 F N 1.805 121.782 119.950 0.044 0.000 2.102 29 F HA -0.172 4.356 4.527 0.000 0.000 0.298 29 F C 1.571 177.427 175.800 0.094 0.000 1.105 29 F CA 2.003 60.058 58.000 0.091 0.000 1.239 29 F CB -0.454 38.597 39.000 0.085 0.000 0.991 29 F HN 0.091 nan 8.300 nan 0.000 0.474 30 N N -0.244 118.497 118.700 0.068 0.000 2.223 30 N HA -0.203 4.537 4.740 0.000 0.000 0.185 30 N C 1.829 177.244 175.510 -0.158 0.000 1.016 30 N CA 1.038 54.043 53.050 -0.076 0.000 0.863 30 N CB -0.235 38.279 38.487 0.045 0.000 0.983 30 N HN 0.475 nan 8.380 nan 0.000 0.429 31 E N 1.235 121.379 120.200 -0.094 0.000 2.047 31 E HA -0.211 4.140 4.350 0.000 0.000 0.191 31 E C 1.827 178.332 176.600 -0.157 0.000 0.987 31 E CA 0.845 57.187 56.400 -0.097 0.000 0.799 31 E CB 0.118 29.792 29.700 -0.043 0.000 0.752 31 E HN 0.308 nan 8.360 nan 0.000 0.449 32 E N 0.460 120.563 120.200 -0.161 0.000 2.150 32 E HA -0.229 4.122 4.350 0.000 0.000 0.193 32 E C 2.199 178.539 176.600 -0.432 0.000 0.985 32 E CA 0.712 57.007 56.400 -0.174 0.000 0.814 32 E CB 0.021 29.703 29.700 -0.030 0.000 0.752 32 E HN 0.066 nan 8.360 nan 0.000 0.466 33 R N -0.001 120.090 120.500 -0.680 0.000 2.081 33 R HA -0.113 4.227 4.340 0.000 0.000 0.235 33 R C 2.212 178.109 176.300 -0.671 0.000 1.131 33 R CA 1.279 56.692 56.100 -1.144 0.000 0.960 33 R CB -0.254 29.519 30.300 -0.879 0.000 0.856 33 R HN 0.187 nan 8.270 nan 0.000 0.436 34 A N 0.629 123.213 122.820 -0.394 0.000 1.972 34 A HA -0.195 4.126 4.320 0.000 0.000 0.219 34 A C 1.975 179.422 177.584 -0.228 0.000 1.169 34 A CA 1.364 53.248 52.037 -0.255 0.000 0.635 34 A CB -0.330 18.571 19.000 -0.165 0.000 0.810 34 A HN 0.505 nan 8.150 nan 0.000 0.446 35 Q N -0.738 118.923 119.800 -0.231 0.000 2.172 35 Q HA 0.055 4.395 4.340 0.000 0.000 0.200 35 Q C 2.331 178.220 176.000 -0.185 0.000 0.964 35 Q CA 1.060 56.763 55.803 -0.167 0.000 0.855 35 Q CB -0.306 28.358 28.738 -0.122 0.000 0.918 35 Q HN 0.668 nan 8.270 nan 0.000 0.444 36 A N 1.406 124.046 122.820 -0.300 0.000 1.929 36 A HA -0.186 4.134 4.320 0.000 0.000 0.216 36 A C 1.518 178.973 177.584 -0.216 0.000 1.176 36 A CA 1.508 53.389 52.037 -0.261 0.000 0.628 36 A CB -0.257 18.475 19.000 -0.447 0.000 0.816 36 A HN 0.191 nan 8.150 nan 0.000 0.444 37 D N 0.374 120.612 120.400 -0.271 0.000 2.117 37 D HA -0.065 4.576 4.640 0.000 0.000 0.197 37 D C 2.186 178.419 176.300 -0.112 0.000 0.987 37 D CA 1.561 55.456 54.000 -0.175 0.000 0.829 37 D CB -0.433 40.261 40.800 -0.177 0.000 0.961 37 D HN 0.421 nan 8.370 nan 0.000 0.460 38 A N 0.920 123.672 122.820 -0.113 0.000 1.930 38 A HA 0.022 4.343 4.320 0.000 0.000 0.217 38 A C 2.289 179.838 177.584 -0.059 0.000 1.175 38 A CA 1.940 53.931 52.037 -0.077 0.000 0.627 38 A CB -0.552 18.404 19.000 -0.074 0.000 0.815 38 A HN 0.230 nan 8.150 nan 0.000 0.443 39 A N -0.070 122.711 122.820 -0.066 0.000 1.898 39 A HA -0.126 4.194 4.320 0.000 0.000 0.216 39 A C 2.228 179.792 177.584 -0.033 0.000 1.181 39 A CA 1.347 53.358 52.037 -0.044 0.000 0.620 39 A CB -0.448 18.528 19.000 -0.040 0.000 0.819 39 A HN 0.536 nan 8.150 nan 0.000 0.442 40 R N -0.514 119.963 120.500 -0.039 0.000 2.083 40 R HA -0.185 4.156 4.340 0.000 0.000 0.237 40 R C 2.497 178.785 176.300 -0.020 0.000 1.137 40 R CA 1.860 57.945 56.100 -0.024 0.000 0.951 40 R CB -0.396 29.890 30.300 -0.023 0.000 0.851 40 R HN 0.690 nan 8.270 nan 0.000 0.434 41 Q N -0.015 119.769 119.800 -0.026 0.000 2.016 41 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 41 Q C 2.267 178.259 176.000 -0.014 0.000 0.978 41 Q CA 1.537 57.328 55.803 -0.020 0.000 0.833 41 Q CB -0.174 28.550 28.738 -0.024 0.000 0.895 41 Q HN 0.366 nan 8.270 nan 0.000 0.427 42 A N 0.867 123.677 122.820 -0.017 0.000 1.933 42 A HA -0.180 4.140 4.320 0.000 0.000 0.218 42 A C 2.040 179.621 177.584 -0.005 0.000 1.175 42 A CA 1.228 53.259 52.037 -0.010 0.000 0.628 42 A CB -0.544 18.448 19.000 -0.013 0.000 0.814 42 A HN 0.360 nan 8.150 nan 0.000 0.444 43 L N -0.476 120.741 121.223 -0.010 0.000 2.072 43 L HA 0.063 4.403 4.340 0.000 0.000 0.205 43 L C 2.586 179.454 176.870 -0.004 0.000 1.079 43 L CA 2.103 56.938 54.840 -0.010 0.000 0.752 43 L CB -0.775 41.275 42.059 -0.015 0.000 0.906 43 L HN 0.293 nan 8.230 nan 0.000 0.436 44 A N -0.680 122.139 122.820 -0.003 0.000 1.902 44 A HA -0.275 4.045 4.320 0.000 0.000 0.217 44 A C 2.281 179.872 177.584 0.010 0.000 1.181 44 A CA 1.807 53.846 52.037 0.003 0.000 0.623 44 A CB -0.752 18.248 19.000 0.001 0.000 0.818 44 A HN 0.612 nan 8.150 nan 0.000 0.443 45 Q N 0.490 120.296 119.800 0.010 0.000 2.119 45 Q HA -0.105 4.236 4.340 0.000 0.000 0.201 45 Q C 1.599 177.617 176.000 0.030 0.000 0.972 45 Q CA 2.245 58.057 55.803 0.016 0.000 0.847 45 Q CB -0.681 28.064 28.738 0.011 0.000 0.903 45 Q HN 0.799 nan 8.270 nan 0.000 0.433 46 N N -0.499 118.219 118.700 0.030 0.000 2.270 46 N HA -0.101 4.640 4.740 0.000 0.000 0.181 46 N C 1.414 176.971 175.510 0.078 0.000 1.016 46 N CA 0.896 53.977 53.050 0.052 0.000 0.870 46 N CB 0.011 38.520 38.487 0.035 0.000 0.979 46 N HN 0.356 nan 8.380 nan 0.000 0.431 47 E N 0.452 120.680 120.200 0.046 0.000 2.150 47 E HA -0.195 4.155 4.350 0.000 0.000 0.193 47 E C 1.732 178.389 176.600 0.096 0.000 0.985 47 E CA 0.810 57.245 56.400 0.058 0.000 0.814 47 E CB 0.123 29.833 29.700 0.017 0.000 0.752 47 E HN 0.221 nan 8.360 nan 0.000 0.466 48 Q N 0.086 119.925 119.800 0.066 0.000 2.137 48 Q HA -0.057 4.283 4.340 0.000 0.000 0.198 48 Q C 2.091 178.125 176.000 0.058 0.000 0.960 48 Q CA 0.722 56.557 55.803 0.054 0.000 0.847 48 Q CB 0.031 28.787 28.738 0.031 0.000 0.915 48 Q HN 0.096 nan 8.270 nan 0.000 0.448 49 V N 0.063 120.017 119.914 0.067 0.000 2.343 49 V HA -0.270 3.851 4.120 0.000 0.000 0.247 49 V C 1.871 178.005 176.094 0.066 0.000 1.051 49 V CA 1.992 64.326 62.300 0.057 0.000 1.036 49 V CB -0.684 31.178 31.823 0.066 0.000 0.654 49 V HN 0.427 nan 8.190 nan 0.000 0.451 50 Y N 1.661 121.961 120.300 0.000 0.000 2.165 50 Y HA -0.254 4.296 4.550 0.000 0.000 0.286 50 Y C 2.576 178.468 175.900 -0.014 0.000 1.155 50 Y CA 2.124 60.223 58.100 -0.001 0.000 1.164 50 Y CB -0.219 38.244 38.460 0.004 0.000 0.978 50 Y HN 0.312 nan 8.280 nan 0.000 0.513 51 N N 0.468 119.247 118.700 0.133 0.000 2.084 51 N HA -0.171 4.569 4.740 0.000 0.000 0.190 51 N C 1.709 177.185 175.510 -0.056 0.000 1.030 51 N CA 1.880 54.959 53.050 0.048 0.000 0.849 51 N CB -0.456 38.076 38.487 0.076 0.000 1.012 51 N HN 0.555 nan 8.380 nan 0.000 0.423 52 E N 0.255 120.425 120.200 -0.049 0.000 2.051 52 E HA -0.112 4.238 4.350 0.000 0.000 0.192 52 E C 1.761 178.265 176.600 -0.161 0.000 0.991 52 E CA 0.736 57.087 56.400 -0.081 0.000 0.799 52 E CB -0.054 29.614 29.700 -0.053 0.000 0.748 52 E HN 0.090 nan 8.360 nan 0.000 0.449 53 L N 0.585 121.689 121.223 -0.199 0.000 2.141 53 L HA -0.121 4.219 4.340 0.000 0.000 0.209 53 L C 2.410 179.048 176.870 -0.386 0.000 1.094 53 L CA 1.357 56.001 54.840 -0.328 0.000 0.763 53 L CB -0.752 41.170 42.059 -0.228 0.000 0.908 53 L HN 0.042 nan 8.230 nan 0.000 0.437 54 S N -1.029 114.447 115.700 -0.373 0.000 2.368 54 S HA -0.266 4.204 4.470 0.000 0.000 0.224 54 S C 2.047 176.517 174.600 -0.216 0.000 1.029 54 S CA 1.609 59.598 58.200 -0.353 0.000 0.988 54 S CB -0.115 62.828 63.200 -0.428 0.000 0.838 54 S HN 0.586 nan 8.310 nan 0.000 0.462 55 Q N 0.743 120.438 119.800 -0.174 0.000 2.050 55 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 55 Q C 2.395 178.314 176.000 -0.136 0.000 0.980 55 Q CA 1.558 57.290 55.803 -0.118 0.000 0.840 55 Q CB -0.325 28.361 28.738 -0.087 0.000 0.898 55 Q HN 0.591 nan 8.270 nan 0.000 0.424 56 R N -0.153 120.224 120.500 -0.205 0.000 2.080 56 R HA -0.196 4.144 4.340 0.000 0.000 0.236 56 R C 2.205 178.370 176.300 -0.223 0.000 1.137 56 R CA 1.650 57.606 56.100 -0.239 0.000 0.943 56 R CB -0.550 29.507 30.300 -0.404 0.000 0.846 56 R HN 0.365 nan 8.270 nan 0.000 0.431 57 A N 0.546 123.190 122.820 -0.293 0.000 1.908 57 A HA -0.236 4.084 4.320 0.000 0.000 0.218 57 A C 2.101 179.655 177.584 -0.049 0.000 1.181 57 A CA 1.675 53.626 52.037 -0.143 0.000 0.627 57 A CB -0.531 18.405 19.000 -0.107 0.000 0.818 57 A HN 0.554 nan 8.150 nan 0.000 0.445 58 Q N -1.254 118.505 119.800 -0.067 0.000 2.079 58 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 58 Q C 2.389 178.384 176.000 -0.008 0.000 0.974 58 Q CA 1.611 57.396 55.803 -0.030 0.000 0.840 58 Q CB -0.129 28.586 28.738 -0.038 0.000 0.898 58 Q HN 0.690 nan 8.270 nan 0.000 0.430 59 R N 0.293 120.784 120.500 -0.015 0.000 2.075 59 R HA -0.105 4.235 4.340 0.000 0.000 0.232 59 R C 2.116 178.450 176.300 0.057 0.000 1.126 59 R CA 0.880 56.987 56.100 0.012 0.000 0.963 59 R CB -0.123 30.179 30.300 0.003 0.000 0.858 59 R HN 0.226 nan 8.270 nan 0.000 0.435 60 L N 0.400 121.670 121.223 0.078 0.000 2.012 60 L HA -0.226 4.114 4.340 0.000 0.000 0.210 60 L C 2.688 179.655 176.870 0.161 0.000 1.073 60 L CA 1.504 56.452 54.840 0.179 0.000 0.748 60 L CB -0.456 41.696 42.059 0.155 0.000 0.891 60 L HN 0.260 nan 8.230 nan 0.000 0.431 61 Q N -0.094 119.763 119.800 0.094 0.000 2.119 61 Q HA -0.123 4.217 4.340 0.000 0.000 0.201 61 Q C 2.096 178.124 176.000 0.046 0.000 0.972 61 Q CA 1.828 57.675 55.803 0.072 0.000 0.847 61 Q CB -0.158 28.609 28.738 0.049 0.000 0.903 61 Q HN 0.440 nan 8.270 nan 0.000 0.433 62 A N 0.630 123.470 122.820 0.033 0.000 1.841 62 A HA -0.167 4.153 4.320 0.000 0.000 0.214 62 A C 1.821 179.406 177.584 0.002 0.000 1.195 62 A CA 1.607 53.652 52.037 0.014 0.000 0.611 62 A CB -0.629 18.376 19.000 0.009 0.000 0.835 62 A HN 0.518 nan 8.150 nan 0.000 0.443 63 E N 0.159 120.361 120.200 0.003 0.000 2.478 63 E HA 0.090 4.441 4.350 0.000 0.000 0.198 63 E C 1.860 178.403 176.600 -0.096 0.000 1.046 63 E CA 0.338 56.717 56.400 -0.037 0.000 0.870 63 E CB -0.253 29.432 29.700 -0.026 0.000 0.818 63 E HN 0.607 nan 8.360 nan 0.000 0.527 64 A N 2.774 125.565 122.820 -0.048 0.000 2.148 64 A HA -0.257 4.063 4.320 0.000 0.000 0.222 64 A C 1.931 179.444 177.584 -0.119 0.000 1.161 64 A CA 1.704 53.695 52.037 -0.076 0.000 0.662 64 A CB -0.673 18.352 19.000 0.042 0.000 0.799 64 A HN 0.442 nan 8.150 nan 0.000 0.466 65 N N -0.750 117.895 118.700 -0.092 0.000 2.415 65 N HA -0.107 4.633 4.740 0.000 0.000 0.176 65 N C 1.327 176.776 175.510 -0.102 0.000 1.042 65 N CA 1.572 54.571 53.050 -0.085 0.000 0.902 65 N CB -0.780 37.674 38.487 -0.055 0.000 0.986 65 N HN 0.484 nan 8.380 nan 0.000 0.447 66 T N -1.592 112.892 114.554 -0.117 0.000 3.169 66 T HA 0.195 4.545 4.350 0.000 0.000 0.250 66 T C 0.571 175.186 174.700 -0.141 0.000 1.111 66 T CA -0.384 61.654 62.100 -0.104 0.000 1.010 66 T CB 0.022 68.839 68.868 -0.085 0.000 0.984 66 T HN -0.043 nan 8.240 nan 0.000 0.537 67 R N 0.227 120.597 120.500 -0.216 0.000 2.532 67 R HA 0.440 4.781 4.340 0.000 0.000 0.295 67 R C 0.250 176.458 176.300 -0.153 0.000 0.968 67 R CA -1.341 54.604 56.100 -0.259 0.000 0.916 67 R CB 0.711 30.619 30.300 -0.653 0.000 1.124 67 R HN 0.190 nan 8.270 nan 0.000 0.463 68 F N 1.754 121.560 119.950 -0.240 0.000 2.113 68 F HA -0.101 4.426 4.527 0.000 0.000 0.297 68 F C 0.563 176.154 175.800 -0.348 0.000 1.103 68 F CA 1.357 59.149 58.000 -0.346 0.000 1.248 68 F CB 0.074 38.746 39.000 -0.548 0.000 0.999 68 F HN 0.429 nan 8.300 nan 0.000 0.475 69 Y N 1.865 122.277 120.300 0.185 0.000 3.040 69 Y HA 0.127 4.677 4.550 0.000 0.000 0.392 69 Y C 1.741 177.742 175.900 0.169 0.000 1.105 69 Y CA -0.344 57.869 58.100 0.188 0.000 1.950 69 Y CB -1.115 37.559 38.460 0.357 0.000 2.014 69 Y HN 0.127 nan 8.280 nan 0.000 0.433 70 K N 0.207 120.642 120.400 0.059 0.000 2.020 70 K HA -0.273 4.048 4.320 0.000 0.000 0.212 70 K C 2.559 179.234 176.600 0.125 0.000 1.050 70 K CA 1.919 58.232 56.287 0.043 0.000 0.929 70 K CB -0.196 32.263 32.500 -0.069 0.000 0.714 70 K HN 0.400 nan 8.250 nan 0.000 0.443 71 S N 0.286 116.038 115.700 0.087 0.000 2.365 71 S HA -0.239 4.231 4.470 0.000 0.000 0.225 71 S C 1.985 176.654 174.600 0.115 0.000 1.039 71 S CA 1.806 60.055 58.200 0.081 0.000 1.033 71 S CB -0.266 62.966 63.200 0.053 0.000 0.887 71 S HN 0.494 nan 8.310 nan 0.000 0.447 72 Q N -1.351 118.548 119.800 0.165 0.000 2.167 72 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 72 Q C 1.810 177.873 176.000 0.106 0.000 0.970 72 Q CA 1.565 57.435 55.803 0.112 0.000 0.855 72 Q CB -0.221 28.570 28.738 0.088 0.000 0.911 72 Q HN 0.701 nan 8.270 nan 0.000 0.438 73 Y N 0.897 121.242 120.300 0.076 0.000 2.263 73 Y HA -0.150 4.400 4.550 0.000 0.000 0.292 73 Y C 2.234 178.166 175.900 0.054 0.000 1.130 73 Y CA 1.113 59.256 58.100 0.071 0.000 1.179 73 Y CB 0.104 38.609 38.460 0.075 0.000 0.998 73 Y HN 0.111 nan 8.280 nan 0.000 0.532 74 Q N -0.208 119.710 119.800 0.198 0.000 2.119 74 Q HA -0.233 4.107 4.340 0.000 0.000 0.201 74 Q C 2.136 178.181 176.000 0.076 0.000 0.972 74 Q CA 1.640 57.511 55.803 0.114 0.000 0.847 74 Q CB -0.124 28.661 28.738 0.078 0.000 0.903 74 Q HN 0.575 nan 8.270 nan 0.000 0.433 75 E N 0.595 120.831 120.200 0.059 0.000 2.047 75 E HA -0.207 4.143 4.350 0.000 0.000 0.191 75 E C 1.965 178.566 176.600 0.002 0.000 0.987 75 E CA 0.619 57.032 56.400 0.022 0.000 0.799 75 E CB 0.030 29.734 29.700 0.007 0.000 0.752 75 E HN 0.184 nan 8.360 nan 0.000 0.449 76 L N 1.101 122.321 121.223 -0.005 0.000 2.017 76 L HA -0.102 4.238 4.340 0.000 0.000 0.208 76 L C 2.330 179.248 176.870 0.079 0.000 1.073 76 L CA 2.223 57.048 54.840 -0.026 0.000 0.745 76 L CB -0.888 41.141 42.059 -0.051 0.000 0.894 76 L HN 0.218 nan 8.230 nan 0.000 0.432 77 A N -1.776 121.119 122.820 0.125 0.000 1.908 77 A HA -0.261 4.059 4.320 0.000 0.000 0.218 77 A C 2.548 180.202 177.584 0.118 0.000 1.181 77 A CA 2.110 54.242 52.037 0.158 0.000 0.627 77 A CB -1.183 17.885 19.000 0.114 0.000 0.818 77 A HN 0.515 nan 8.150 nan 0.000 0.445 78 S N -0.780 114.959 115.700 0.065 0.000 2.382 78 S HA -0.159 4.311 4.470 0.000 0.000 0.228 78 S C 2.015 176.627 174.600 0.019 0.000 1.027 78 S CA 1.787 60.011 58.200 0.039 0.000 0.991 78 S CB -0.277 62.938 63.200 0.024 0.000 0.823 78 S HN 0.607 nan 8.310 nan 0.000 0.469 79 K N -0.750 119.637 120.400 -0.022 0.000 2.097 79 K HA -0.051 4.269 4.320 0.000 0.000 0.205 79 K C 1.853 178.395 176.600 -0.098 0.000 1.050 79 K CA 1.395 57.629 56.287 -0.089 0.000 0.938 79 K CB -0.278 32.118 32.500 -0.172 0.000 0.718 79 K HN 0.392 nan 8.250 nan 0.000 0.442 80 Y N 1.891 122.174 120.300 -0.029 0.000 2.181 80 Y HA -0.186 4.364 4.550 0.000 0.000 0.288 80 Y C 2.313 178.190 175.900 -0.038 0.000 1.146 80 Y CA 1.185 59.262 58.100 -0.039 0.000 1.164 80 Y CB -0.073 38.356 38.460 -0.052 0.000 0.982 80 Y HN 0.046 nan 8.280 nan 0.000 0.515 81 E N 0.174 120.453 120.200 0.132 0.000 2.085 81 E HA -0.207 4.144 4.350 0.000 0.000 0.194 81 E C 1.747 178.384 176.600 0.061 0.000 0.994 81 E CA 1.499 57.942 56.400 0.072 0.000 0.801 81 E CB -0.378 29.353 29.700 0.053 0.000 0.743 81 E HN 0.524 nan 8.360 nan 0.000 0.453 82 D N 0.553 120.978 120.400 0.042 0.000 2.097 82 D HA -0.122 4.518 4.640 0.000 0.000 0.195 82 D C 1.840 178.163 176.300 0.038 0.000 0.989 82 D CA 1.602 55.620 54.000 0.029 0.000 0.827 82 D CB -0.300 40.503 40.800 0.004 0.000 0.966 82 D HN 0.176 nan 8.370 nan 0.000 0.456 83 A N 0.418 123.258 122.820 0.034 0.000 2.015 83 A HA -0.067 4.253 4.320 0.000 0.000 0.219 83 A C 2.345 179.985 177.584 0.093 0.000 1.163 83 A CA 0.685 52.749 52.037 0.046 0.000 0.646 83 A CB -0.623 18.392 19.000 0.024 0.000 0.806 83 A HN 0.206 nan 8.150 nan 0.000 0.448 84 L N -1.057 120.229 121.223 0.104 0.000 2.291 84 L HA -0.112 4.229 4.340 0.000 0.000 0.214 84 L C 2.417 179.423 176.870 0.228 0.000 1.120 84 L CA 1.093 56.014 54.840 0.134 0.000 0.799 84 L CB -0.266 41.779 42.059 -0.023 0.000 0.925 84 L HN 0.332 nan 8.230 nan 0.000 0.446 85 K N 0.132 120.617 120.400 0.141 0.000 2.103 85 K HA -0.124 4.196 4.320 0.000 0.000 0.204 85 K C 2.093 178.749 176.600 0.093 0.000 1.052 85 K CA 1.067 57.424 56.287 0.117 0.000 0.945 85 K CB 0.071 32.616 32.500 0.074 0.000 0.722 85 K HN 0.225 nan 8.250 nan 0.000 0.443 86 K N 0.568 121.015 120.400 0.080 0.000 2.057 86 K HA -0.112 4.208 4.320 0.000 0.000 0.206 86 K C 2.029 178.672 176.600 0.071 0.000 1.050 86 K CA 0.735 57.057 56.287 0.059 0.000 0.935 86 K CB -0.132 32.395 32.500 0.044 0.000 0.715 86 K HN -0.009 nan 8.250 nan 0.000 0.439 87 L N 2.131 123.423 121.223 0.115 0.000 2.042 87 L HA -0.195 4.145 4.340 0.000 0.000 0.210 87 L C 2.210 179.132 176.870 0.085 0.000 1.076 87 L CA 1.838 56.757 54.840 0.131 0.000 0.749 87 L CB -0.495 41.705 42.059 0.235 0.000 0.893 87 L HN 0.192 nan 8.230 nan 0.000 0.432 88 E N -0.889 119.367 120.200 0.093 0.000 2.110 88 E HA -0.231 4.120 4.350 0.000 0.000 0.193 88 E C 2.081 178.663 176.600 -0.030 0.000 0.988 88 E CA 1.167 57.540 56.400 -0.044 0.000 0.804 88 E CB -0.145 29.545 29.700 -0.016 0.000 0.745 88 E HN 0.606 nan 8.360 nan 0.000 0.458 89 A N 1.048 123.873 122.820 0.009 0.000 1.898 89 A HA -0.235 4.085 4.320 0.000 0.000 0.216 89 A C 2.085 179.667 177.584 -0.003 0.000 1.181 89 A CA 1.651 53.690 52.037 0.003 0.000 0.620 89 A CB -0.585 18.424 19.000 0.015 0.000 0.819 89 A HN 0.459 nan 8.150 nan 0.000 0.442 90 E N -0.532 119.671 120.200 0.005 0.000 2.110 90 E HA -0.178 4.173 4.350 0.000 0.000 0.193 90 E C 2.001 178.594 176.600 -0.011 0.000 0.988 90 E CA 1.292 57.693 56.400 0.002 0.000 0.804 90 E CB -0.201 29.507 29.700 0.013 0.000 0.745 90 E HN 0.660 nan 8.360 nan 0.000 0.458 91 M N 0.351 119.935 119.600 -0.026 0.000 2.175 91 M HA -0.106 4.374 4.480 0.000 0.000 0.264 91 M C 2.028 178.302 176.300 -0.043 0.000 1.063 91 M CA 0.921 56.194 55.300 -0.045 0.000 1.119 91 M CB -0.043 32.502 32.600 -0.091 0.000 1.377 91 M HN 0.001 nan 8.290 nan 0.000 0.415 92 E N 0.559 120.733 120.200 -0.042 0.000 2.077 92 E HA -0.231 4.120 4.350 0.000 0.000 0.193 92 E C 1.876 178.465 176.600 -0.018 0.000 0.989 92 E CA 1.429 57.809 56.400 -0.032 0.000 0.800 92 E CB -0.430 29.254 29.700 -0.028 0.000 0.746 92 E HN 0.495 nan 8.360 nan 0.000 0.452 93 Q N 1.248 121.040 119.800 -0.013 0.000 2.079 93 Q HA -0.160 4.180 4.340 0.000 0.000 0.200 93 Q C 1.971 177.966 176.000 -0.008 0.000 0.974 93 Q CA 1.776 57.575 55.803 -0.008 0.000 0.840 93 Q CB -0.237 28.498 28.738 -0.005 0.000 0.898 93 Q HN 0.285 nan 8.270 nan 0.000 0.430 94 Q N 0.058 119.851 119.800 -0.012 0.000 2.084 94 Q HA -0.145 4.196 4.340 0.000 0.000 0.202 94 Q C 2.114 178.110 176.000 -0.007 0.000 0.978 94 Q CA 1.682 57.478 55.803 -0.012 0.000 0.844 94 Q CB -0.107 28.622 28.738 -0.016 0.000 0.898 94 Q HN 0.366 nan 8.270 nan 0.000 0.426 95 K N 0.166 120.560 120.400 -0.010 0.000 2.152 95 K HA -0.127 4.193 4.320 0.000 0.000 0.206 95 K C 2.009 178.613 176.600 0.007 0.000 1.048 95 K CA 1.147 57.432 56.287 -0.004 0.000 0.933 95 K CB -0.106 32.385 32.500 -0.015 0.000 0.721 95 K HN 0.158 nan 8.250 nan 0.000 0.447 96 A N 0.699 123.522 122.820 0.005 0.000 1.970 96 A HA -0.050 4.270 4.320 0.000 0.000 0.216 96 A C 2.275 179.874 177.584 0.024 0.000 1.170 96 A CA 0.809 52.854 52.037 0.013 0.000 0.645 96 A CB -0.298 18.706 19.000 0.007 0.000 0.816 96 A HN 0.048 nan 8.150 nan 0.000 0.447 97 V N 0.194 120.120 119.914 0.020 0.000 2.343 97 V HA -0.255 3.866 4.120 0.000 0.000 0.247 97 V C 2.399 178.530 176.094 0.061 0.000 1.051 97 V CA 2.089 64.406 62.300 0.027 0.000 1.036 97 V CB -0.557 31.267 31.823 0.002 0.000 0.654 97 V HN 0.581 nan 8.190 nan 0.000 0.451 98 I N -0.511 120.092 120.570 0.054 0.000 2.252 98 I HA -0.216 3.954 4.170 0.000 0.000 0.245 98 I C 2.698 178.885 176.117 0.118 0.000 1.102 98 I CA 1.718 63.075 61.300 0.095 0.000 1.385 98 I CB -0.408 37.625 38.000 0.056 0.000 1.064 98 I HN 0.276 nan 8.210 nan 0.000 0.414 99 S N 0.483 116.222 115.700 0.066 0.000 2.368 99 S HA -0.224 4.247 4.470 0.000 0.000 0.225 99 S C 1.725 176.351 174.600 0.044 0.000 1.030 99 S CA 1.830 60.056 58.200 0.044 0.000 0.999 99 S CB -0.289 62.926 63.200 0.024 0.000 0.844 99 S HN 0.364 nan 8.310 nan 0.000 0.459 100 D N 0.288 120.723 120.400 0.058 0.000 2.117 100 D HA -0.077 4.563 4.640 0.000 0.000 0.197 100 D C 1.524 177.868 176.300 0.074 0.000 0.987 100 D CA 0.967 55.002 54.000 0.057 0.000 0.829 100 D CB -0.507 40.331 40.800 0.063 0.000 0.961 100 D HN 0.507 nan 8.370 nan 0.000 0.460 101 F N 1.864 121.812 119.950 -0.004 0.000 2.134 101 F HA -0.101 4.426 4.527 0.000 0.000 0.299 101 F C 2.019 177.840 175.800 0.036 0.000 1.097 101 F CA 1.324 59.319 58.000 -0.008 0.000 1.264 101 F CB -0.135 38.827 39.000 -0.065 0.000 1.001 101 F HN -0.086 nan 8.300 nan 0.000 0.479 102 E N 0.103 120.196 120.200 -0.177 0.000 2.153 102 E HA -0.210 4.140 4.350 0.000 0.000 0.194 102 E C 2.091 178.578 176.600 -0.188 0.000 0.988 102 E CA 1.198 57.464 56.400 -0.224 0.000 0.811 102 E CB -0.126 29.549 29.700 -0.042 0.000 0.746 102 E HN 0.477 nan 8.360 nan 0.000 0.466 103 K N 0.669 121.002 120.400 -0.113 0.000 2.031 103 K HA -0.061 4.259 4.320 0.000 0.000 0.205 103 K C 2.232 178.782 176.600 -0.083 0.000 1.049 103 K CA 0.807 57.050 56.287 -0.072 0.000 0.939 103 K CB -0.062 32.420 32.500 -0.030 0.000 0.717 103 K HN 0.109 nan 8.250 nan 0.000 0.438 104 I N 0.989 121.508 120.570 -0.085 0.000 2.353 104 I HA -0.282 3.888 4.170 0.000 0.000 0.248 104 I C 2.563 178.637 176.117 -0.071 0.000 1.119 104 I CA 1.146 62.426 61.300 -0.032 0.000 1.417 104 I CB 0.035 38.084 38.000 0.081 0.000 1.078 104 I HN 0.270 nan 8.210 nan 0.000 0.421 105 Q N 0.879 120.552 119.800 -0.211 0.000 2.061 105 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 105 Q C 2.219 178.138 176.000 -0.135 0.000 0.984 105 Q CA 2.206 57.891 55.803 -0.198 0.000 0.846 105 Q CB -0.195 28.255 28.738 -0.479 0.000 0.902 105 Q HN 0.671 nan 8.270 nan 0.000 0.421 106 A N 0.654 123.400 122.820 -0.125 0.000 1.902 106 A HA -0.149 4.172 4.320 0.000 0.000 0.217 106 A C 2.075 179.617 177.584 -0.070 0.000 1.181 106 A CA 1.133 53.122 52.037 -0.081 0.000 0.623 106 A CB -0.689 18.272 19.000 -0.064 0.000 0.818 106 A HN 0.444 nan 8.150 nan 0.000 0.443 107 L N -1.069 120.113 121.223 -0.069 0.000 2.046 107 L HA -0.214 4.126 4.340 0.000 0.000 0.208 107 L C 2.896 179.720 176.870 -0.077 0.000 1.077 107 L CA 1.563 56.368 54.840 -0.059 0.000 0.747 107 L CB -0.466 41.565 42.059 -0.046 0.000 0.896 107 L HN 0.365 nan 8.230 nan 0.000 0.432 108 R N -0.240 120.191 120.500 -0.114 0.000 2.081 108 R HA -0.127 4.213 4.340 0.000 0.000 0.235 108 R C 2.386 178.611 176.300 -0.124 0.000 1.131 108 R CA 1.296 57.301 56.100 -0.158 0.000 0.960 108 R CB -0.463 29.657 30.300 -0.299 0.000 0.856 108 R HN 0.351 nan 8.270 nan 0.000 0.436 109 A N 0.546 123.305 122.820 -0.101 0.000 2.019 109 A HA -0.059 4.261 4.320 0.000 0.000 0.219 109 A C 2.156 179.709 177.584 -0.053 0.000 1.164 109 A CA 1.577 53.572 52.037 -0.070 0.000 0.644 109 A CB -0.635 18.333 19.000 -0.052 0.000 0.805 109 A HN 0.463 nan 8.150 nan 0.000 0.449 110 G N -0.831 107.938 108.800 -0.051 0.000 2.920 110 G HA2 -0.073 3.887 3.960 0.000 0.000 0.208 110 G HA3 -0.073 3.887 3.960 0.000 0.000 0.208 110 G C 1.026 175.904 174.900 -0.036 0.000 1.159 110 G CA 0.426 45.504 45.100 -0.038 0.000 0.784 110 G HN 0.477 nan 8.290 nan 0.000 0.535 111 N N -0.416 118.256 118.700 -0.045 0.000 2.457 111 N HA 0.117 4.857 4.740 0.000 0.000 0.180 111 N C 0.174 175.666 175.510 -0.029 0.000 1.050 111 N CA 0.407 53.434 53.050 -0.039 0.000 0.906 111 N CB 0.472 38.928 38.487 -0.051 0.000 0.968 111 N HN 0.286 nan 8.380 nan 0.000 0.445 112 L N 0.000 121.205 121.223 -0.031 0.000 2.949 112 L HA 0.000 4.340 4.340 0.000 0.000 0.249 112 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 112 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502