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 1m5i_1_A DATA FIRST_RESID 130 DATA SEQUENCE STGYLEELEK ERSLLLADLD KEEKEKDWYY AQLQNLTKRI DSLPXXXXXS DATA SEQUENCE LQTDMTRRQL EYEARQIRVA MEEQLGTCQD MEKRAQRRIA RIQQIEKDIL DATA SEQUENCE RIRQLLQSQA 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 130 S HA 0.000 nan 4.470 nan 0.000 0.327 130 S C 0.000 174.601 174.600 0.002 0.000 1.055 130 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 130 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 131 T N 1.031 115.591 114.554 0.010 0.000 2.907 131 T HA 0.668 5.020 4.350 0.002 0.000 0.290 131 T C 0.644 175.365 174.700 0.036 0.000 1.066 131 T CA 0.103 62.214 62.100 0.019 0.000 1.012 131 T CB 1.073 69.953 68.868 0.019 0.000 1.184 131 T HN 1.107 nan 8.240 nan 0.000 0.522 132 G N 0.653 109.481 108.800 0.046 0.000 2.596 132 G HA2 -0.361 3.600 3.960 0.002 0.000 0.295 132 G HA3 -0.361 3.600 3.960 0.002 0.000 0.295 132 G C 0.534 175.512 174.900 0.130 0.000 1.240 132 G CA 1.011 46.159 45.100 0.079 0.000 0.985 132 G HN 0.753 nan 8.290 nan 0.000 0.555 133 Y N 0.634 120.934 120.300 -0.001 0.000 2.207 133 Y HA 0.042 4.593 4.550 0.001 0.000 0.287 133 Y C 2.903 178.803 175.900 -0.001 0.000 1.156 133 Y CA 2.447 60.547 58.100 -0.001 0.000 1.182 133 Y CB -0.552 37.908 38.460 -0.000 0.000 0.979 133 Y HN 0.525 nan 8.280 nan 0.000 0.521 134 L N 0.670 121.898 121.223 0.008 0.000 2.046 134 L HA -0.187 4.155 4.340 0.002 0.000 0.208 134 L C 2.486 179.303 176.870 -0.087 0.000 1.077 134 L CA 2.359 57.147 54.840 -0.086 0.000 0.747 134 L CB -0.970 41.077 42.059 -0.019 0.000 0.896 134 L HN 0.384 nan 8.230 nan 0.000 0.432 135 E N -0.449 119.732 120.200 -0.033 0.000 2.051 135 E HA -0.282 4.069 4.350 0.002 0.000 0.192 135 E C 1.990 178.565 176.600 -0.041 0.000 0.991 135 E CA 1.721 58.106 56.400 -0.025 0.000 0.799 135 E CB -0.146 29.554 29.700 0.001 0.000 0.748 135 E HN 0.655 nan 8.360 nan 0.000 0.449 136 E N 0.350 120.530 120.200 -0.034 0.000 2.085 136 E HA -0.194 4.157 4.350 0.002 0.000 0.194 136 E C 2.317 178.855 176.600 -0.103 0.000 0.994 136 E CA 1.128 57.508 56.400 -0.034 0.000 0.801 136 E CB -0.059 29.666 29.700 0.042 0.000 0.743 136 E HN 0.325 nan 8.360 nan 0.000 0.453 137 L N 0.746 121.839 121.223 -0.218 0.000 2.056 137 L HA -0.190 4.151 4.340 0.002 0.000 0.207 137 L C 2.259 179.051 176.870 -0.130 0.000 1.078 137 L CA 1.242 55.939 54.840 -0.238 0.000 0.749 137 L CB -0.294 41.547 42.059 -0.364 0.000 0.901 137 L HN 0.118 nan 8.230 nan 0.000 0.433 138 E N 0.019 120.156 120.200 -0.105 0.000 2.153 138 E HA -0.220 4.131 4.350 0.002 0.000 0.194 138 E C 2.070 178.640 176.600 -0.049 0.000 0.988 138 E CA 0.964 57.324 56.400 -0.067 0.000 0.811 138 E CB 0.011 29.680 29.700 -0.053 0.000 0.746 138 E HN 0.420 nan 8.360 nan 0.000 0.466 139 K N 0.635 121.007 120.400 -0.046 0.000 2.228 139 K HA -0.087 4.234 4.320 0.002 0.000 0.202 139 K C 2.052 178.635 176.600 -0.029 0.000 1.051 139 K CA 0.575 56.843 56.287 -0.031 0.000 0.960 139 K CB 0.121 32.608 32.500 -0.021 0.000 0.743 139 K HN 0.103 nan 8.250 nan 0.000 0.458 140 E N 1.313 121.489 120.200 -0.039 0.000 2.072 140 E HA -0.176 4.175 4.350 0.002 0.000 0.190 140 E C 2.129 178.711 176.600 -0.030 0.000 0.982 140 E CA 0.701 57.082 56.400 -0.031 0.000 0.803 140 E CB 0.174 29.851 29.700 -0.039 0.000 0.755 140 E HN 0.136 nan 8.360 nan 0.000 0.453 141 R N 0.142 120.619 120.500 -0.039 0.000 2.081 141 R HA -0.093 4.249 4.340 0.002 0.000 0.235 141 R C 2.272 178.558 176.300 -0.024 0.000 1.131 141 R CA 1.750 57.831 56.100 -0.032 0.000 0.960 141 R CB -0.104 30.173 30.300 -0.038 0.000 0.856 141 R HN 0.020 nan 8.270 nan 0.000 0.436 142 S N 1.042 116.728 115.700 -0.024 0.000 2.383 142 S HA -0.087 4.384 4.470 0.002 0.000 0.227 142 S C 1.771 176.361 174.600 -0.016 0.000 1.026 142 S CA 0.860 59.049 58.200 -0.019 0.000 0.981 142 S CB -0.175 63.014 63.200 -0.019 0.000 0.818 142 S HN 0.338 nan 8.310 nan 0.000 0.472 143 L N 1.202 122.415 121.223 -0.016 0.000 2.005 143 L HA -0.045 4.296 4.340 0.002 0.000 0.207 143 L C 2.054 178.918 176.870 -0.010 0.000 1.072 143 L CA 1.437 56.270 54.840 -0.012 0.000 0.744 143 L CB -0.392 41.661 42.059 -0.010 0.000 0.895 143 L HN 0.337 nan 8.230 nan 0.000 0.433 144 L N -0.490 120.727 121.223 -0.011 0.000 2.083 144 L HA -0.262 4.079 4.340 0.002 0.000 0.209 144 L C 2.533 179.399 176.870 -0.007 0.000 1.083 144 L CA 0.995 55.831 54.840 -0.008 0.000 0.752 144 L CB -0.362 41.692 42.059 -0.008 0.000 0.899 144 L HN 0.323 nan 8.230 nan 0.000 0.433 145 L N -0.577 120.641 121.223 -0.009 0.000 2.141 145 L HA -0.145 4.196 4.340 0.002 0.000 0.209 145 L C 2.720 179.586 176.870 -0.008 0.000 1.094 145 L CA 0.915 55.750 54.840 -0.008 0.000 0.763 145 L CB -0.518 41.535 42.059 -0.010 0.000 0.908 145 L HN 0.230 nan 8.230 nan 0.000 0.437 146 A N -0.670 122.144 122.820 -0.010 0.000 2.016 146 A HA -0.145 4.176 4.320 0.002 0.000 0.217 146 A C 1.830 179.408 177.584 -0.009 0.000 1.162 146 A CA 1.206 53.237 52.037 -0.011 0.000 0.662 146 A CB -0.238 18.753 19.000 -0.014 0.000 0.812 146 A HN 0.315 nan 8.150 nan 0.000 0.450 147 D N 0.344 120.740 120.400 -0.006 0.000 2.123 147 D HA -0.084 4.557 4.640 0.002 0.000 0.200 147 D C 1.981 178.282 176.300 0.001 0.000 0.976 147 D CA 0.944 54.943 54.000 -0.002 0.000 0.831 147 D CB -0.285 40.515 40.800 0.000 0.000 0.974 147 D HN 0.432 nan 8.370 nan 0.000 0.469 148 L N 0.677 121.901 121.223 0.001 0.000 2.017 148 L HA -0.190 4.152 4.340 0.002 0.000 0.208 148 L C 2.277 179.149 176.870 0.003 0.000 1.073 148 L CA 1.214 56.056 54.840 0.004 0.000 0.745 148 L CB -0.362 41.699 42.059 0.004 0.000 0.894 148 L HN -0.050 nan 8.230 nan 0.000 0.432 149 D N 0.190 120.589 120.400 -0.001 0.000 2.104 149 D HA -0.248 4.393 4.640 0.002 0.000 0.194 149 D C 2.200 178.496 176.300 -0.007 0.000 0.994 149 D CA 1.431 55.428 54.000 -0.004 0.000 0.830 149 D CB 0.080 40.875 40.800 -0.009 0.000 0.959 149 D HN 0.088 nan 8.370 nan 0.000 0.452 150 K N 0.308 120.701 120.400 -0.011 0.000 2.026 150 K HA -0.225 4.096 4.320 0.002 0.000 0.208 150 K C 2.156 178.754 176.600 -0.002 0.000 1.048 150 K CA 1.574 57.851 56.287 -0.016 0.000 0.929 150 K CB -0.194 32.296 32.500 -0.018 0.000 0.713 150 K HN 0.132 nan 8.250 nan 0.000 0.439 151 E N 0.155 120.361 120.200 0.009 0.000 2.110 151 E HA -0.214 4.137 4.350 0.002 0.000 0.193 151 E C 1.623 178.236 176.600 0.022 0.000 0.988 151 E CA 1.411 57.825 56.400 0.023 0.000 0.804 151 E CB 0.126 29.839 29.700 0.021 0.000 0.745 151 E HN 0.268 nan 8.360 nan 0.000 0.458 152 E N 0.400 120.609 120.200 0.015 0.000 2.152 152 E HA -0.088 4.264 4.350 0.002 0.000 0.192 152 E C 1.588 178.199 176.600 0.019 0.000 0.983 152 E CA 0.955 57.365 56.400 0.017 0.000 0.818 152 E CB 0.109 29.820 29.700 0.019 0.000 0.758 152 E HN 0.195 nan 8.360 nan 0.000 0.467 153 K N -0.072 120.335 120.400 0.012 0.000 2.243 153 K HA -0.028 4.293 4.320 0.002 0.000 0.201 153 K C 1.948 178.565 176.600 0.028 0.000 1.051 153 K CA 0.662 56.955 56.287 0.009 0.000 0.970 153 K CB 0.150 32.635 32.500 -0.024 0.000 0.755 153 K HN 0.090 nan 8.250 nan 0.000 0.465 154 E N 1.358 121.578 120.200 0.033 0.000 2.152 154 E HA -0.132 4.219 4.350 0.002 0.000 0.192 154 E C 1.563 178.242 176.600 0.131 0.000 0.983 154 E CA 1.047 57.498 56.400 0.086 0.000 0.818 154 E CB 0.309 30.079 29.700 0.116 0.000 0.758 154 E HN 0.125 nan 8.360 nan 0.000 0.467 155 K N 0.250 120.672 120.400 0.038 0.000 2.103 155 K HA -0.098 4.223 4.320 0.002 0.000 0.204 155 K C 1.680 178.172 176.600 -0.180 0.000 1.052 155 K CA 1.225 57.419 56.287 -0.156 0.000 0.945 155 K CB 0.120 32.498 32.500 -0.204 0.000 0.722 155 K HN 0.085 nan 8.250 nan 0.000 0.443 156 D N 0.005 120.408 120.400 0.005 0.000 2.144 156 D HA -0.191 4.450 4.640 0.002 0.000 0.199 156 D C 1.482 177.862 176.300 0.132 0.000 0.984 156 D CA 0.794 54.849 54.000 0.091 0.000 0.834 156 D CB -0.176 40.681 40.800 0.094 0.000 0.955 156 D HN 0.269 nan 8.370 nan 0.000 0.465 157 W N 1.050 122.284 121.300 -0.109 0.000 2.354 157 W HA -0.197 4.464 4.660 0.002 0.000 0.315 157 W C 2.127 178.567 176.519 -0.132 0.000 1.206 157 W CA 1.277 58.525 57.345 -0.162 0.000 1.290 157 W CB -1.083 28.199 29.460 -0.297 0.000 1.152 157 W HN 0.016 nan 8.180 nan 0.000 0.489 158 Y N -1.420 118.751 120.300 -0.215 0.000 2.207 158 Y HA -0.319 4.232 4.550 0.002 0.000 0.287 158 Y C 2.446 178.282 175.900 -0.108 0.000 1.156 158 Y CA 2.104 59.982 58.100 -0.369 0.000 1.182 158 Y CB -0.859 37.409 38.460 -0.321 0.000 0.979 158 Y HN 0.018 nan 8.280 nan 0.000 0.521 159 Y N -1.649 118.686 120.300 0.058 0.000 2.337 159 Y HA -0.154 4.397 4.550 0.002 0.000 0.293 159 Y C 2.517 178.410 175.900 -0.012 0.000 1.123 159 Y CA -0.099 58.013 58.100 0.020 0.000 1.201 159 Y CB -0.172 38.312 38.460 0.040 0.000 1.011 159 Y HN 0.117 nan 8.280 nan 0.000 0.545 160 A N 0.455 123.361 122.820 0.142 0.000 1.902 160 A HA -0.252 4.070 4.320 0.002 0.000 0.217 160 A C 2.012 179.605 177.584 0.016 0.000 1.181 160 A CA 1.633 53.714 52.037 0.074 0.000 0.623 160 A CB -0.667 18.380 19.000 0.078 0.000 0.818 160 A HN 0.472 nan 8.150 nan 0.000 0.443 161 Q N -0.450 119.314 119.800 -0.060 0.000 2.061 161 Q HA -0.132 4.210 4.340 0.002 0.000 0.204 161 Q C 2.119 178.097 176.000 -0.037 0.000 0.984 161 Q CA 1.600 57.345 55.803 -0.098 0.000 0.846 161 Q CB -0.347 28.248 28.738 -0.238 0.000 0.902 161 Q HN 0.698 nan 8.270 nan 0.000 0.421 162 L N 0.214 121.441 121.223 0.007 0.000 2.056 162 L HA -0.225 4.117 4.340 0.002 0.000 0.207 162 L C 2.441 179.306 176.870 -0.007 0.000 1.078 162 L CA 1.229 56.074 54.840 0.008 0.000 0.749 162 L CB -0.418 41.667 42.059 0.044 0.000 0.901 162 L HN 0.260 nan 8.230 nan 0.000 0.433 163 Q N -0.082 119.720 119.800 0.003 0.000 2.084 163 Q HA -0.184 4.157 4.340 0.002 0.000 0.202 163 Q C 2.064 178.062 176.000 -0.004 0.000 0.978 163 Q CA 1.551 57.349 55.803 -0.008 0.000 0.844 163 Q CB -0.143 28.597 28.738 0.004 0.000 0.898 163 Q HN 0.460 nan 8.270 nan 0.000 0.426 164 N N 0.406 119.106 118.700 0.001 0.000 2.166 164 N HA -0.110 4.632 4.740 0.002 0.000 0.186 164 N C 1.673 177.181 175.510 -0.003 0.000 1.019 164 N CA 0.952 54.003 53.050 0.001 0.000 0.856 164 N CB -0.129 38.360 38.487 0.004 0.000 0.993 164 N HN 0.229 nan 8.380 nan 0.000 0.426 165 L N 0.235 121.453 121.223 -0.008 0.000 2.156 165 L HA -0.080 4.261 4.340 0.002 0.000 0.208 165 L C 2.104 178.970 176.870 -0.007 0.000 1.095 165 L CA 0.898 55.734 54.840 -0.007 0.000 0.770 165 L CB -0.437 41.614 42.059 -0.014 0.000 0.914 165 L HN 0.135 nan 8.230 nan 0.000 0.439 166 T N -0.431 114.116 114.554 -0.011 0.000 2.737 166 T HA -0.166 4.185 4.350 0.002 0.000 0.265 166 T C 1.894 176.589 174.700 -0.009 0.000 1.038 166 T CA 1.202 63.294 62.100 -0.014 0.000 1.144 166 T CB 0.018 68.872 68.868 -0.023 0.000 0.866 166 T HN 0.236 nan 8.240 nan 0.000 0.434 167 K N 0.587 120.983 120.400 -0.007 0.000 2.209 167 K HA 0.023 4.344 4.320 0.002 0.000 0.204 167 K C 2.554 179.154 176.600 -0.000 0.000 1.048 167 K CA 0.822 57.107 56.287 -0.003 0.000 0.940 167 K CB -0.008 32.492 32.500 -0.000 0.000 0.729 167 K HN 0.170 nan 8.250 nan 0.000 0.451 168 R N 0.474 120.974 120.500 0.001 0.000 2.090 168 R HA 0.011 4.352 4.340 0.002 0.000 0.228 168 R C 2.215 178.518 176.300 0.004 0.000 1.110 168 R CA 0.956 57.058 56.100 0.004 0.000 0.973 168 R CB -0.205 30.098 30.300 0.006 0.000 0.869 168 R HN 0.221 nan 8.270 nan 0.000 0.440 169 I N 1.196 121.767 120.570 0.002 0.000 2.493 169 I HA -0.214 3.957 4.170 0.002 0.000 0.254 169 I C 0.785 176.903 176.117 0.001 0.000 1.160 169 I CA 1.143 62.444 61.300 0.003 0.000 1.445 169 I CB -0.138 37.863 38.000 0.001 0.000 1.086 169 I HN 0.044 nan 8.210 nan 0.000 0.433 170 D N -0.243 120.156 120.400 -0.001 0.000 2.355 170 D HA -0.020 4.621 4.640 0.002 0.000 0.218 170 D C 1.846 178.145 176.300 -0.000 0.000 1.004 170 D CA 0.548 54.547 54.000 -0.002 0.000 0.880 170 D CB 0.182 40.980 40.800 -0.004 0.000 0.911 170 D HN 0.126 nan 8.370 nan 0.000 0.528 171 S N -0.215 115.485 115.700 0.001 0.000 2.535 171 S HA 0.172 4.643 4.470 0.002 0.000 0.214 171 S C 0.932 175.534 174.600 0.003 0.000 0.980 171 S CA -0.297 57.904 58.200 0.002 0.000 0.907 171 S CB 0.599 63.801 63.200 0.003 0.000 0.790 171 S HN 0.182 nan 8.310 nan 0.000 0.510 172 L N 2.784 124.009 121.223 0.003 0.000 2.426 172 L HA 0.237 4.578 4.340 0.002 0.000 0.271 172 L C -1.723 175.148 176.870 0.002 0.000 1.169 172 L CA -1.672 53.169 54.840 0.003 0.000 0.836 172 L CB -0.491 41.571 42.059 0.004 0.000 1.112 172 L HN 0.030 nan 8.230 nan 0.000 0.465 180 L N 1.413 122.635 121.223 -0.002 0.000 2.109 180 L HA 0.140 4.481 4.340 0.002 0.000 0.207 180 L C 2.585 179.453 176.870 -0.002 0.000 1.086 180 L CA 2.680 57.519 54.840 -0.002 0.000 0.760 180 L CB -1.148 40.909 42.059 -0.003 0.000 0.910 180 L HN 1.014 nan 8.230 nan 0.000 0.437 181 Q N -0.528 119.272 119.800 -0.001 0.000 1.993 181 Q HA -0.183 4.158 4.340 0.002 0.000 0.202 181 Q C 2.043 178.044 176.000 0.001 0.000 0.984 181 Q CA 2.971 58.773 55.803 -0.000 0.000 0.837 181 Q CB -1.031 27.707 28.738 0.000 0.000 0.902 181 Q HN 0.469 nan 8.270 nan 0.000 0.423 182 T N 1.004 115.559 114.554 0.001 0.000 2.737 182 T HA -0.157 4.194 4.350 0.002 0.000 0.269 182 T C 1.130 175.832 174.700 0.003 0.000 1.040 182 T CA 1.543 63.644 62.100 0.003 0.000 1.142 182 T CB -0.523 68.346 68.868 0.002 0.000 0.861 182 T HN 0.401 nan 8.240 nan 0.000 0.456 183 D N 0.565 120.966 120.400 0.002 0.000 2.097 183 D HA -0.014 4.627 4.640 0.002 0.000 0.197 183 D C 2.212 178.512 176.300 0.001 0.000 0.984 183 D CA 0.809 54.810 54.000 0.001 0.000 0.826 183 D CB -0.235 40.565 40.800 -0.001 0.000 0.973 183 D HN 0.208 nan 8.370 nan 0.000 0.460 184 M N 0.313 119.912 119.600 -0.001 0.000 2.073 184 M HA -0.147 4.335 4.480 0.002 0.000 0.258 184 M C 2.214 178.516 176.300 0.002 0.000 1.070 184 M CA 1.457 56.755 55.300 -0.004 0.000 1.103 184 M CB -1.376 31.220 32.600 -0.006 0.000 1.321 184 M HN 0.017 nan 8.290 nan 0.000 0.405 185 T N -0.311 114.246 114.554 0.006 0.000 2.746 185 T HA -0.157 4.194 4.350 0.002 0.000 0.267 185 T C 1.895 176.606 174.700 0.019 0.000 1.039 185 T CA 1.493 63.601 62.100 0.012 0.000 1.142 185 T CB -0.314 68.561 68.868 0.011 0.000 0.866 185 T HN 0.366 nan 8.240 nan 0.000 0.444 186 R N 0.855 121.364 120.500 0.015 0.000 2.096 186 R HA -0.020 4.321 4.340 0.002 0.000 0.235 186 R C 2.441 178.758 176.300 0.028 0.000 1.127 186 R CA 1.240 57.351 56.100 0.018 0.000 0.968 186 R CB -0.028 30.279 30.300 0.012 0.000 0.861 186 R HN 0.306 nan 8.270 nan 0.000 0.440 187 R N -0.348 120.168 120.500 0.027 0.000 2.115 187 R HA -0.104 4.237 4.340 0.002 0.000 0.226 187 R C 2.320 178.663 176.300 0.072 0.000 1.100 187 R CA 1.261 57.384 56.100 0.039 0.000 0.980 187 R CB -0.152 30.158 30.300 0.016 0.000 0.875 187 R HN 0.168 nan 8.270 nan 0.000 0.445 188 Q N 1.230 121.065 119.800 0.058 0.000 2.046 188 Q HA -0.070 4.271 4.340 0.002 0.000 0.200 188 Q C 1.866 177.954 176.000 0.147 0.000 0.975 188 Q CA 1.617 57.476 55.803 0.093 0.000 0.836 188 Q CB -0.195 28.573 28.738 0.051 0.000 0.896 188 Q HN 0.324 nan 8.270 nan 0.000 0.428 189 L N 0.068 121.341 121.223 0.084 0.000 2.093 189 L HA -0.134 4.208 4.340 0.002 0.000 0.208 189 L C 2.293 179.194 176.870 0.051 0.000 1.085 189 L CA 1.461 56.336 54.840 0.059 0.000 0.755 189 L CB -0.478 41.600 42.059 0.032 0.000 0.904 189 L HN 0.302 nan 8.230 nan 0.000 0.435 190 E N -0.607 119.630 120.200 0.062 0.000 2.106 190 E HA -0.250 4.101 4.350 0.002 0.000 0.192 190 E C 2.010 178.647 176.600 0.061 0.000 0.984 190 E CA 1.278 57.705 56.400 0.045 0.000 0.806 190 E CB -0.171 29.556 29.700 0.046 0.000 0.750 190 E HN 0.466 nan 8.360 nan 0.000 0.458 191 Y N 2.124 122.419 120.300 -0.009 0.000 2.163 191 Y HA -0.179 4.373 4.550 0.002 0.000 0.288 191 Y C 1.880 177.774 175.900 -0.009 0.000 1.136 191 Y CA 1.678 59.773 58.100 -0.008 0.000 1.147 191 Y CB -0.074 38.383 38.460 -0.006 0.000 0.987 191 Y HN -0.062 nan 8.280 nan 0.000 0.509 192 E N 0.198 120.325 120.200 -0.121 0.000 2.085 192 E HA -0.216 4.135 4.350 0.002 0.000 0.194 192 E C 2.304 178.788 176.600 -0.194 0.000 0.994 192 E CA 1.108 57.388 56.400 -0.201 0.000 0.801 192 E CB -0.350 29.343 29.700 -0.012 0.000 0.743 192 E HN 0.598 nan 8.360 nan 0.000 0.453 193 A N 1.040 123.792 122.820 -0.113 0.000 2.067 193 A HA -0.145 4.176 4.320 0.002 0.000 0.219 193 A C 2.018 179.531 177.584 -0.119 0.000 1.158 193 A CA 1.046 53.029 52.037 -0.091 0.000 0.661 193 A CB -0.297 18.674 19.000 -0.049 0.000 0.801 193 A HN 0.047 nan 8.150 nan 0.000 0.452 194 R N -0.949 119.453 120.500 -0.164 0.000 2.090 194 R HA -0.093 4.248 4.340 0.002 0.000 0.228 194 R C 2.058 178.233 176.300 -0.209 0.000 1.110 194 R CA 1.174 57.178 56.100 -0.161 0.000 0.973 194 R CB -0.089 30.123 30.300 -0.145 0.000 0.869 194 R HN 0.437 nan 8.270 nan 0.000 0.440 195 Q N 0.394 120.005 119.800 -0.316 0.000 2.083 195 Q HA -0.090 4.251 4.340 0.002 0.000 0.198 195 Q C 2.091 177.990 176.000 -0.168 0.000 0.969 195 Q CA 1.230 56.873 55.803 -0.266 0.000 0.838 195 Q CB -0.098 28.437 28.738 -0.337 0.000 0.900 195 Q HN 0.437 nan 8.270 nan 0.000 0.436 196 I N 0.151 120.629 120.570 -0.153 0.000 2.614 196 I HA -0.222 3.949 4.170 0.002 0.000 0.258 196 I C 2.311 178.335 176.117 -0.155 0.000 1.189 196 I CA 0.760 61.989 61.300 -0.117 0.000 1.462 196 I CB -0.069 37.876 38.000 -0.091 0.000 1.092 196 I HN 0.070 nan 8.210 nan 0.000 0.442 197 R N 0.127 120.544 120.500 -0.139 0.000 2.100 197 R HA -0.011 4.331 4.340 0.002 0.000 0.220 197 R C 2.183 178.390 176.300 -0.155 0.000 1.091 197 R CA 0.687 56.706 56.100 -0.135 0.000 0.986 197 R CB -0.048 30.200 30.300 -0.087 0.000 0.888 197 R HN 0.088 nan 8.270 nan 0.000 0.444 198 V N 0.412 120.245 119.914 -0.134 0.000 2.307 198 V HA -0.174 3.948 4.120 0.002 0.000 0.245 198 V C 2.235 178.255 176.094 -0.123 0.000 1.045 198 V CA 1.937 64.171 62.300 -0.110 0.000 1.024 198 V CB -0.624 31.147 31.823 -0.087 0.000 0.651 198 V HN 0.451 nan 8.190 nan 0.000 0.449 199 A N -0.551 122.189 122.820 -0.133 0.000 1.933 199 A HA -0.260 4.061 4.320 0.002 0.000 0.218 199 A C 2.264 179.705 177.584 -0.237 0.000 1.175 199 A CA 2.333 54.306 52.037 -0.106 0.000 0.628 199 A CB -0.500 18.488 19.000 -0.021 0.000 0.814 199 A HN 0.539 nan 8.150 nan 0.000 0.444 200 M N -0.803 118.497 119.600 -0.499 0.000 2.099 200 M HA -0.139 4.342 4.480 0.002 0.000 0.262 200 M C 2.059 178.134 176.300 -0.374 0.000 1.067 200 M CA 2.272 57.079 55.300 -0.821 0.000 1.124 200 M CB -0.151 31.870 32.600 -0.965 0.000 1.353 200 M HN 0.563 nan 8.290 nan 0.000 0.410 201 E N -0.006 120.056 120.200 -0.230 0.000 2.204 201 E HA -0.198 4.153 4.350 0.002 0.000 0.194 201 E C 1.546 178.094 176.600 -0.087 0.000 0.989 201 E CA 1.167 57.491 56.400 -0.127 0.000 0.824 201 E CB 0.060 29.706 29.700 -0.089 0.000 0.756 201 E HN 0.626 nan 8.360 nan 0.000 0.477 202 E N -0.385 119.764 120.200 -0.086 0.000 2.285 202 E HA -0.117 4.235 4.350 0.002 0.000 0.194 202 E C 1.968 178.555 176.600 -0.023 0.000 0.997 202 E CA 0.463 56.838 56.400 -0.042 0.000 0.845 202 E CB 0.250 29.932 29.700 -0.030 0.000 0.782 202 E HN 0.231 nan 8.360 nan 0.000 0.491 203 Q N -0.522 119.254 119.800 -0.040 0.000 2.304 203 Q HA 0.111 4.452 4.340 0.002 0.000 0.204 203 Q C 1.601 177.611 176.000 0.015 0.000 0.936 203 Q CA 0.695 56.509 55.803 0.019 0.000 0.878 203 Q CB 0.688 29.485 28.738 0.100 0.000 0.983 203 Q HN 0.277 nan 8.270 nan 0.000 0.516 204 L N -0.480 120.723 121.223 -0.035 0.000 3.069 204 L HA 0.343 4.684 4.340 0.002 0.000 0.271 204 L C 0.772 177.626 176.870 -0.028 0.000 1.201 204 L CA 0.036 54.865 54.840 -0.019 0.000 1.015 204 L CB 0.679 42.720 42.059 -0.029 0.000 1.371 204 L HN 0.160 nan 8.230 nan 0.000 0.574 205 G N 1.071 109.850 108.800 -0.035 0.000 2.698 205 G HA2 -0.297 3.664 3.960 0.002 0.000 0.233 205 G HA3 -0.297 3.664 3.960 0.002 0.000 0.233 205 G C 0.191 175.071 174.900 -0.034 0.000 1.352 205 G CA -0.125 44.959 45.100 -0.028 0.000 0.879 205 G HN 0.318 nan 8.290 nan 0.000 0.567 206 T N -3.307 111.234 114.554 -0.021 0.000 2.801 206 T HA 0.344 4.696 4.350 0.002 0.000 0.324 206 T C 1.825 176.523 174.700 -0.003 0.000 1.088 206 T CA 1.149 63.240 62.100 -0.016 0.000 0.975 206 T CB 0.804 69.666 68.868 -0.010 0.000 1.316 206 T HN 1.780 nan 8.240 nan 0.000 0.533 207 C N -0.119 119.186 119.300 0.008 0.000 2.485 207 C HA 0.138 4.599 4.460 0.002 0.000 0.277 207 C C 2.788 177.790 174.990 0.020 0.000 1.376 207 C CA 0.593 59.626 59.018 0.025 0.000 1.759 207 C CB -1.621 26.138 27.740 0.032 0.000 1.970 207 C HN 0.886 nan 8.230 nan 0.000 0.509 208 Q N 1.627 121.433 119.800 0.011 0.000 2.016 208 Q HA -0.093 4.248 4.340 0.002 0.000 0.200 208 Q C 1.766 177.772 176.000 0.009 0.000 0.978 208 Q CA 2.294 58.102 55.803 0.009 0.000 0.833 208 Q CB -0.396 28.345 28.738 0.005 0.000 0.895 208 Q HN 0.864 nan 8.270 nan 0.000 0.427 209 D N -0.936 119.467 120.400 0.006 0.000 2.347 209 D HA -0.112 4.529 4.640 0.002 0.000 0.215 209 D C 1.622 177.926 176.300 0.007 0.000 0.976 209 D CA 0.418 54.422 54.000 0.005 0.000 0.884 209 D CB -0.279 40.522 40.800 0.002 0.000 0.915 209 D HN 0.267 nan 8.370 nan 0.000 0.526 210 M N 0.437 120.043 119.600 0.009 0.000 2.288 210 M HA -0.072 4.410 4.480 0.002 0.000 0.266 210 M C 1.911 178.221 176.300 0.017 0.000 1.072 210 M CA 1.288 56.595 55.300 0.011 0.000 1.132 210 M CB 0.116 32.723 32.600 0.012 0.000 1.386 210 M HN 0.104 nan 8.290 nan 0.000 0.432 211 E N -0.526 119.685 120.200 0.020 0.000 2.230 211 E HA -0.128 4.223 4.350 0.002 0.000 0.192 211 E C 1.534 178.143 176.600 0.016 0.000 0.987 211 E CA 0.621 57.034 56.400 0.021 0.000 0.841 211 E CB -0.209 29.505 29.700 0.024 0.000 0.783 211 E HN 0.465 nan 8.360 nan 0.000 0.481 212 K N 0.683 121.091 120.400 0.013 0.000 2.305 212 K HA 0.009 4.330 4.320 0.002 0.000 0.199 212 K C 2.287 178.893 176.600 0.010 0.000 1.047 212 K CA 0.453 56.746 56.287 0.010 0.000 0.976 212 K CB 0.022 32.527 32.500 0.008 0.000 0.765 212 K HN 0.059 nan 8.250 nan 0.000 0.474 213 R N 1.082 121.588 120.500 0.010 0.000 2.092 213 R HA -0.063 4.278 4.340 0.002 0.000 0.231 213 R C 1.984 178.290 176.300 0.010 0.000 1.119 213 R CA 1.353 57.458 56.100 0.009 0.000 0.970 213 R CB -0.120 30.186 30.300 0.010 0.000 0.864 213 R HN 0.105 nan 8.270 nan 0.000 0.440 214 A N 0.294 123.121 122.820 0.012 0.000 2.119 214 A HA -0.064 4.257 4.320 0.002 0.000 0.217 214 A C 1.866 179.456 177.584 0.010 0.000 1.153 214 A CA 0.633 52.676 52.037 0.011 0.000 0.692 214 A CB -0.097 18.912 19.000 0.015 0.000 0.799 214 A HN 0.310 nan 8.150 nan 0.000 0.458 215 Q N -0.027 119.779 119.800 0.010 0.000 2.096 215 Q HA -0.007 4.334 4.340 0.002 0.000 0.197 215 Q C 2.151 178.155 176.000 0.007 0.000 0.964 215 Q CA 1.187 56.995 55.803 0.009 0.000 0.838 215 Q CB -0.276 28.467 28.738 0.009 0.000 0.906 215 Q HN 0.709 nan 8.270 nan 0.000 0.444 216 R N -0.123 120.381 120.500 0.007 0.000 2.115 216 R HA 0.001 4.342 4.340 0.002 0.000 0.230 216 R C 2.350 178.653 176.300 0.005 0.000 1.111 216 R CA 0.804 56.908 56.100 0.006 0.000 0.976 216 R CB -0.039 30.266 30.300 0.007 0.000 0.870 216 R HN 0.116 nan 8.270 nan 0.000 0.445 217 R N 0.466 120.969 120.500 0.005 0.000 2.066 217 R HA -0.043 4.298 4.340 0.002 0.000 0.232 217 R C 2.247 178.548 176.300 0.001 0.000 1.131 217 R CA 1.356 57.457 56.100 0.003 0.000 0.955 217 R CB -0.241 30.061 30.300 0.004 0.000 0.851 217 R HN 0.182 nan 8.270 nan 0.000 0.432 218 I N 0.308 120.880 120.570 0.003 0.000 2.286 218 I HA -0.247 3.925 4.170 0.002 0.000 0.248 218 I C 2.505 178.623 176.117 0.001 0.000 1.115 218 I CA 1.120 62.421 61.300 0.002 0.000 1.392 218 I CB -0.343 37.660 38.000 0.004 0.000 1.065 218 I HN 0.227 nan 8.210 nan 0.000 0.418 219 A N 0.792 123.614 122.820 0.002 0.000 1.873 219 A HA -0.237 4.084 4.320 0.002 0.000 0.215 219 A C 2.345 179.929 177.584 0.001 0.000 1.186 219 A CA 1.759 53.797 52.037 0.003 0.000 0.616 219 A CB -0.474 18.528 19.000 0.004 0.000 0.823 219 A HN 0.261 nan 8.150 nan 0.000 0.442 220 R N 0.286 120.786 120.500 0.001 0.000 2.075 220 R HA 0.029 4.370 4.340 0.002 0.000 0.232 220 R C 1.750 178.046 176.300 -0.008 0.000 1.126 220 R CA 1.700 57.799 56.100 -0.001 0.000 0.963 220 R CB -0.844 29.456 30.300 0.000 0.000 0.858 220 R HN 0.552 nan 8.270 nan 0.000 0.435 221 I N 0.410 120.975 120.570 -0.008 0.000 2.286 221 I HA -0.309 3.863 4.170 0.002 0.000 0.248 221 I C 2.223 178.332 176.117 -0.014 0.000 1.115 221 I CA 1.550 62.843 61.300 -0.013 0.000 1.392 221 I CB -0.253 37.741 38.000 -0.010 0.000 1.065 221 I HN 0.329 nan 8.210 nan 0.000 0.418 222 Q N -0.211 119.584 119.800 -0.008 0.000 2.172 222 Q HA -0.249 4.092 4.340 0.002 0.000 0.200 222 Q C 2.163 178.158 176.000 -0.008 0.000 0.964 222 Q CA 1.128 56.927 55.803 -0.007 0.000 0.855 222 Q CB -0.076 28.660 28.738 -0.003 0.000 0.918 222 Q HN 0.340 nan 8.270 nan 0.000 0.444 223 Q N 1.092 120.888 119.800 -0.006 0.000 2.123 223 Q HA -0.082 4.260 4.340 0.002 0.000 0.199 223 Q C 1.683 177.675 176.000 -0.013 0.000 0.966 223 Q CA 1.369 57.169 55.803 -0.005 0.000 0.845 223 Q CB -0.132 28.607 28.738 0.002 0.000 0.907 223 Q HN 0.406 nan 8.270 nan 0.000 0.439 224 I N 0.475 121.030 120.570 -0.024 0.000 2.286 224 I HA -0.262 3.909 4.170 0.002 0.000 0.248 224 I C 1.978 178.066 176.117 -0.047 0.000 1.115 224 I CA 1.436 62.709 61.300 -0.046 0.000 1.392 224 I CB -0.237 37.731 38.000 -0.055 0.000 1.065 224 I HN 0.317 nan 8.210 nan 0.000 0.418 225 E N 1.054 121.234 120.200 -0.032 0.000 2.153 225 E HA -0.259 4.093 4.350 0.002 0.000 0.194 225 E C 2.079 178.666 176.600 -0.023 0.000 0.988 225 E CA 1.351 57.734 56.400 -0.028 0.000 0.811 225 E CB -0.088 29.600 29.700 -0.020 0.000 0.746 225 E HN 0.607 nan 8.360 nan 0.000 0.466 226 K N 0.688 121.078 120.400 -0.016 0.000 2.167 226 K HA -0.074 4.247 4.320 0.002 0.000 0.203 226 K C 1.314 177.908 176.600 -0.010 0.000 1.052 226 K CA 1.189 57.470 56.287 -0.010 0.000 0.956 226 K CB 0.128 32.626 32.500 -0.003 0.000 0.735 226 K HN -0.106 nan 8.250 nan 0.000 0.451 227 D N 1.890 122.281 120.400 -0.016 0.000 2.084 227 D HA -0.119 4.522 4.640 0.002 0.000 0.194 227 D C 2.065 178.349 176.300 -0.027 0.000 0.990 227 D CA 1.188 55.180 54.000 -0.014 0.000 0.826 227 D CB -0.240 40.541 40.800 -0.032 0.000 0.971 227 D HN 0.224 nan 8.370 nan 0.000 0.453 228 I N 0.753 121.292 120.570 -0.052 0.000 2.118 228 I HA -0.288 3.883 4.170 0.002 0.000 0.241 228 I C 2.520 178.621 176.117 -0.026 0.000 1.070 228 I CA 0.878 62.146 61.300 -0.054 0.000 1.327 228 I CB -0.237 37.728 38.000 -0.059 0.000 1.034 228 I HN -0.005 nan 8.210 nan 0.000 0.405 229 L N -0.057 121.155 121.223 -0.018 0.000 2.012 229 L HA -0.230 4.112 4.340 0.002 0.000 0.210 229 L C 2.826 179.695 176.870 -0.002 0.000 1.073 229 L CA 1.234 56.069 54.840 -0.009 0.000 0.748 229 L CB -0.627 41.428 42.059 -0.007 0.000 0.891 229 L HN 0.227 nan 8.230 nan 0.000 0.431 230 R N 0.134 120.635 120.500 0.002 0.000 2.096 230 R HA -0.058 4.283 4.340 0.002 0.000 0.235 230 R C 2.123 178.433 176.300 0.016 0.000 1.127 230 R CA 1.334 57.440 56.100 0.010 0.000 0.968 230 R CB -0.740 29.570 30.300 0.015 0.000 0.861 230 R HN 0.426 nan 8.270 nan 0.000 0.440 231 I N 0.263 120.844 120.570 0.018 0.000 2.394 231 I HA -0.197 3.974 4.170 0.002 0.000 0.251 231 I C 2.360 178.488 176.117 0.019 0.000 1.136 231 I CA 1.067 62.385 61.300 0.029 0.000 1.425 231 I CB -0.203 37.819 38.000 0.037 0.000 1.079 231 I HN 0.089 nan 8.210 nan 0.000 0.425 232 R N 0.419 120.923 120.500 0.007 0.000 2.090 232 R HA -0.123 4.218 4.340 0.002 0.000 0.228 232 R C 2.308 178.612 176.300 0.007 0.000 1.110 232 R CA 1.089 57.192 56.100 0.005 0.000 0.973 232 R CB -0.185 30.114 30.300 -0.002 0.000 0.869 232 R HN 0.429 nan 8.270 nan 0.000 0.440 233 Q N 0.518 120.322 119.800 0.007 0.000 2.084 233 Q HA -0.124 4.217 4.340 0.002 0.000 0.202 233 Q C 2.207 178.213 176.000 0.010 0.000 0.978 233 Q CA 1.058 56.866 55.803 0.007 0.000 0.844 233 Q CB -0.085 28.657 28.738 0.007 0.000 0.898 233 Q HN 0.318 nan 8.270 nan 0.000 0.426 234 L N 0.696 121.928 121.223 0.014 0.000 2.012 234 L HA -0.203 4.138 4.340 0.002 0.000 0.210 234 L C 1.996 178.875 176.870 0.014 0.000 1.073 234 L CA 1.595 56.444 54.840 0.016 0.000 0.748 234 L CB -0.305 41.768 42.059 0.023 0.000 0.891 234 L HN 0.342 nan 8.230 nan 0.000 0.431 235 L N -0.624 120.608 121.223 0.016 0.000 2.275 235 L HA -0.202 4.139 4.340 0.002 0.000 0.215 235 L C 2.513 179.388 176.870 0.010 0.000 1.119 235 L CA 0.664 55.512 54.840 0.014 0.000 0.790 235 L CB -0.340 41.728 42.059 0.015 0.000 0.919 235 L HN 0.349 nan 8.230 nan 0.000 0.443 236 Q N -0.370 119.435 119.800 0.008 0.000 2.062 236 Q HA -0.084 4.257 4.340 0.002 0.000 0.196 236 Q C 2.449 178.452 176.000 0.006 0.000 0.967 236 Q CA 1.429 57.235 55.803 0.006 0.000 0.832 236 Q CB -0.014 28.727 28.738 0.005 0.000 0.899 236 Q HN 0.274 nan 8.270 nan 0.000 0.442 237 S N 0.520 116.224 115.700 0.006 0.000 2.378 237 S HA -0.313 4.158 4.470 0.002 0.000 0.229 237 S C 1.849 176.452 174.600 0.006 0.000 1.052 237 S CA 1.844 60.047 58.200 0.006 0.000 1.084 237 S CB -0.354 62.850 63.200 0.007 0.000 0.950 237 S HN 0.430 nan 8.310 nan 0.000 0.440 238 Q N 0.925 120.729 119.800 0.007 0.000 1.993 238 Q HA 0.067 4.408 4.340 0.002 0.000 0.202 238 Q C 1.380 177.383 176.000 0.005 0.000 0.984 238 Q CA 1.172 56.979 55.803 0.006 0.000 0.837 238 Q CB -0.393 28.349 28.738 0.007 0.000 0.902 238 Q HN 0.586 nan 8.270 nan 0.000 0.423 239 A N 0.000 122.823 122.820 0.005 0.000 2.254 239 A HA 0.000 4.321 4.320 0.002 0.000 0.244 239 A CA 0.000 52.040 52.037 0.004 0.000 0.836 239 A CB 0.000 19.003 19.000 0.004 0.000 0.831 239 A HN 0.000 nan 8.150 nan 0.000 0.486