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 3m3z_1_B DATA FIRST_RESID 150 DATA SEQUENCE GNSPQEEVEL KKLKHLEKSV EKIADQLEEL NKELTGIQQG FLPKDLQAEA DATA SEQUENCE LcKLDRRVKA TIEQFMKILE EIDTLILPEN FKDSRLKRKG LVKKVQAFLA DATA SEQUENCE ECDTVEQNIc Q 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 150 G HA2 0.000 nan 3.960 nan 0.000 0.244 150 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 150 G C 0.000 174.910 174.900 0.017 0.000 0.946 150 G CA 0.000 45.116 45.100 0.026 0.000 0.502 151 N N 2.099 120.792 118.700 -0.012 0.000 2.160 151 N HA 0.253 4.994 4.740 0.001 0.000 0.283 151 N C 0.580 176.061 175.510 -0.048 0.000 1.363 151 N CA 1.123 54.142 53.050 -0.051 0.000 0.848 151 N CB 0.631 39.088 38.487 -0.051 0.000 1.127 151 N HN 0.451 nan 8.380 nan 0.000 0.493 152 S N 1.956 117.607 115.700 -0.082 0.000 2.621 152 S HA 0.529 5.000 4.470 0.001 0.000 0.302 152 S C -1.707 172.846 174.600 -0.079 0.000 1.093 152 S CA -1.561 56.614 58.200 -0.042 0.000 1.017 152 S CB 2.196 65.421 63.200 0.042 0.000 1.077 152 S HN 0.131 nan 8.310 nan 0.000 0.517 153 P HA -0.173 nan 4.420 nan 0.000 0.215 153 P C 1.276 178.554 177.300 -0.036 0.000 1.163 153 P CA 1.497 64.580 63.100 -0.028 0.000 0.894 153 P CB -0.035 31.665 31.700 0.001 0.000 0.791 154 Q N -0.572 119.232 119.800 0.006 0.000 2.135 154 Q HA -0.194 4.147 4.340 0.001 0.000 0.204 154 Q C 2.182 178.154 176.000 -0.047 0.000 0.981 154 Q CA 1.624 57.466 55.803 0.066 0.000 0.856 154 Q CB -0.844 28.030 28.738 0.227 0.000 0.902 154 Q HN 0.445 nan 8.270 nan 0.000 0.425 155 E N 0.266 120.211 120.200 -0.426 0.000 2.204 155 E HA -0.221 4.129 4.350 0.001 0.000 0.195 155 E C 1.339 177.742 176.600 -0.328 0.000 0.990 155 E CA 0.809 56.708 56.400 -0.834 0.000 0.821 155 E CB 0.172 29.087 29.700 -1.308 0.000 0.750 155 E HN 0.262 nan 8.360 nan 0.000 0.477 156 E N 0.159 120.244 120.200 -0.192 0.000 2.085 156 E HA -0.166 4.185 4.350 0.001 0.000 0.194 156 E C 2.249 178.817 176.600 -0.054 0.000 0.994 156 E CA 1.030 57.368 56.400 -0.103 0.000 0.801 156 E CB -0.297 29.360 29.700 -0.071 0.000 0.743 156 E HN 0.228 nan 8.360 nan 0.000 0.453 157 V N 2.333 122.229 119.914 -0.031 0.000 2.252 157 V HA -0.259 3.862 4.120 0.001 0.000 0.249 157 V C 2.320 178.425 176.094 0.018 0.000 1.056 157 V CA 1.991 64.294 62.300 0.005 0.000 1.022 157 V CB -0.481 31.360 31.823 0.030 0.000 0.641 157 V HN 0.205 nan 8.190 nan 0.000 0.445 158 E N 0.163 120.380 120.200 0.028 0.000 2.051 158 E HA -0.166 4.185 4.350 0.001 0.000 0.192 158 E C 2.237 178.854 176.600 0.028 0.000 0.991 158 E CA 1.188 57.622 56.400 0.057 0.000 0.799 158 E CB -0.449 29.328 29.700 0.129 0.000 0.748 158 E HN 0.536 nan 8.360 nan 0.000 0.449 159 L N 0.905 122.117 121.223 -0.017 0.000 2.083 159 L HA -0.143 4.198 4.340 0.001 0.000 0.209 159 L C 2.683 179.559 176.870 0.011 0.000 1.083 159 L CA 1.109 55.942 54.840 -0.013 0.000 0.752 159 L CB -0.408 41.623 42.059 -0.047 0.000 0.899 159 L HN 0.039 nan 8.230 nan 0.000 0.433 160 K N 0.561 120.967 120.400 0.010 0.000 2.097 160 K HA -0.152 4.168 4.320 0.001 0.000 0.205 160 K C 2.103 178.737 176.600 0.057 0.000 1.050 160 K CA 1.148 57.452 56.287 0.027 0.000 0.938 160 K CB 0.108 32.615 32.500 0.011 0.000 0.718 160 K HN 0.293 nan 8.250 nan 0.000 0.442 161 K N 0.614 121.047 120.400 0.054 0.000 2.032 161 K HA -0.147 4.173 4.320 0.001 0.000 0.209 161 K C 2.220 178.885 176.600 0.109 0.000 1.048 161 K CA 1.328 57.665 56.287 0.083 0.000 0.927 161 K CB -0.214 32.328 32.500 0.070 0.000 0.712 161 K HN 0.112 nan 8.250 nan 0.000 0.441 162 L N 1.232 122.502 121.223 0.077 0.000 2.083 162 L HA -0.195 4.145 4.340 0.001 0.000 0.209 162 L C 2.322 179.232 176.870 0.067 0.000 1.083 162 L CA 1.357 56.238 54.840 0.068 0.000 0.752 162 L CB -0.245 41.844 42.059 0.051 0.000 0.899 162 L HN 0.158 nan 8.230 nan 0.000 0.433 163 K N -1.081 119.360 120.400 0.069 0.000 2.097 163 K HA -0.216 4.105 4.320 0.001 0.000 0.205 163 K C 2.083 178.733 176.600 0.083 0.000 1.050 163 K CA 1.425 57.750 56.287 0.064 0.000 0.938 163 K CB -0.289 32.244 32.500 0.054 0.000 0.718 163 K HN 0.316 nan 8.250 nan 0.000 0.442 164 H N 1.262 120.346 119.070 0.024 0.000 2.387 164 H HA -0.024 4.533 4.556 0.001 0.000 0.299 164 H C 1.839 177.186 175.328 0.033 0.000 1.090 164 H CA 1.360 57.423 56.048 0.024 0.000 1.332 164 H CB -0.127 29.647 29.762 0.019 0.000 1.386 164 H HN 0.022 nan 8.280 nan 0.000 0.516 165 L N 0.242 121.464 121.223 -0.003 0.000 2.083 165 L HA -0.151 4.190 4.340 0.001 0.000 0.209 165 L C 2.445 179.300 176.870 -0.025 0.000 1.083 165 L CA 1.638 56.456 54.840 -0.036 0.000 0.752 165 L CB -0.392 41.697 42.059 0.051 0.000 0.899 165 L HN 0.450 nan 8.230 nan 0.000 0.433 166 E N 0.165 120.370 120.200 0.008 0.000 2.110 166 E HA -0.237 4.113 4.350 0.001 0.000 0.193 166 E C 2.174 178.784 176.600 0.016 0.000 0.988 166 E CA 1.172 57.591 56.400 0.033 0.000 0.804 166 E CB 0.014 29.736 29.700 0.038 0.000 0.745 166 E HN 0.468 nan 8.360 nan 0.000 0.458 167 K N 0.345 120.724 120.400 -0.035 0.000 2.062 167 K HA -0.028 4.293 4.320 0.001 0.000 0.205 167 K C 2.407 178.956 176.600 -0.086 0.000 1.051 167 K CA 0.931 57.187 56.287 -0.051 0.000 0.941 167 K CB -0.010 32.459 32.500 -0.053 0.000 0.719 167 K HN -0.088 nan 8.250 nan 0.000 0.440 168 S N 0.962 116.563 115.700 -0.164 0.000 2.359 168 S HA -0.165 4.306 4.470 0.001 0.000 0.223 168 S C 2.114 176.683 174.600 -0.051 0.000 1.039 168 S CA 1.495 59.611 58.200 -0.140 0.000 1.042 168 S CB -0.382 62.712 63.200 -0.176 0.000 0.915 168 S HN 0.045 nan 8.310 nan 0.000 0.439 169 V N 1.715 121.650 119.914 0.035 0.000 2.278 169 V HA -0.271 3.850 4.120 0.001 0.000 0.251 169 V C 2.331 178.481 176.094 0.094 0.000 1.062 169 V CA 2.065 64.468 62.300 0.173 0.000 1.038 169 V CB -0.803 31.172 31.823 0.253 0.000 0.646 169 V HN 0.492 nan 8.190 nan 0.000 0.447 170 E N -0.428 119.800 120.200 0.047 0.000 2.110 170 E HA -0.209 4.141 4.350 0.001 0.000 0.193 170 E C 2.363 178.927 176.600 -0.060 0.000 0.988 170 E CA 1.133 57.537 56.400 0.007 0.000 0.804 170 E CB -0.154 29.560 29.700 0.023 0.000 0.745 170 E HN 0.529 nan 8.360 nan 0.000 0.458 171 K N 0.339 120.695 120.400 -0.075 0.000 2.026 171 K HA -0.150 4.170 4.320 0.001 0.000 0.208 171 K C 2.182 178.682 176.600 -0.168 0.000 1.048 171 K CA 1.197 57.422 56.287 -0.104 0.000 0.929 171 K CB -0.214 32.227 32.500 -0.099 0.000 0.713 171 K HN 0.183 nan 8.250 nan 0.000 0.439 172 I N 0.956 121.382 120.570 -0.240 0.000 2.252 172 I HA -0.238 3.933 4.170 0.001 0.000 0.245 172 I C 2.541 178.418 176.117 -0.400 0.000 1.102 172 I CA 1.046 62.083 61.300 -0.439 0.000 1.385 172 I CB -0.411 37.072 38.000 -0.860 0.000 1.064 172 I HN 0.087 nan 8.210 nan 0.000 0.414 173 A N 0.723 123.345 122.820 -0.330 0.000 1.902 173 A HA -0.239 4.081 4.320 0.001 0.000 0.217 173 A C 1.953 179.391 177.584 -0.243 0.000 1.181 173 A CA 2.104 53.866 52.037 -0.458 0.000 0.623 173 A CB -0.620 17.948 19.000 -0.720 0.000 0.818 173 A HN 0.349 nan 8.150 nan 0.000 0.443 174 D N -0.193 120.109 120.400 -0.164 0.000 2.104 174 D HA -0.182 4.458 4.640 0.001 0.000 0.194 174 D C 2.154 178.394 176.300 -0.099 0.000 0.994 174 D CA 1.597 55.537 54.000 -0.100 0.000 0.830 174 D CB -0.568 40.186 40.800 -0.076 0.000 0.959 174 D HN 0.633 nan 8.370 nan 0.000 0.452 175 Q N -0.321 119.400 119.800 -0.132 0.000 2.152 175 Q HA -0.170 4.171 4.340 0.001 0.000 0.206 175 Q C 2.184 178.122 176.000 -0.103 0.000 0.985 175 Q CA 0.739 56.468 55.803 -0.123 0.000 0.863 175 Q CB -0.160 28.478 28.738 -0.167 0.000 0.904 175 Q HN 0.207 nan 8.270 nan 0.000 0.422 176 L N 0.812 121.965 121.223 -0.117 0.000 2.109 176 L HA -0.119 4.221 4.340 0.001 0.000 0.207 176 L C 2.067 178.921 176.870 -0.027 0.000 1.086 176 L CA 1.718 56.525 54.840 -0.055 0.000 0.760 176 L CB -0.300 41.744 42.059 -0.025 0.000 0.910 176 L HN 0.026 nan 8.230 nan 0.000 0.437 177 E N -0.047 120.129 120.200 -0.039 0.000 2.072 177 E HA -0.178 4.173 4.350 0.001 0.000 0.191 177 E C 2.122 178.715 176.600 -0.011 0.000 0.985 177 E CA 0.953 57.346 56.400 -0.012 0.000 0.801 177 E CB -0.077 29.618 29.700 -0.009 0.000 0.750 177 E HN 0.491 nan 8.360 nan 0.000 0.452 178 E N 0.198 120.383 120.200 -0.024 0.000 2.085 178 E HA -0.178 4.173 4.350 0.001 0.000 0.194 178 E C 2.071 178.663 176.600 -0.013 0.000 0.994 178 E CA 0.486 56.875 56.400 -0.019 0.000 0.801 178 E CB -0.172 29.511 29.700 -0.028 0.000 0.743 178 E HN 0.151 nan 8.360 nan 0.000 0.453 179 L N 1.983 123.195 121.223 -0.018 0.000 2.012 179 L HA -0.196 4.145 4.340 0.001 0.000 0.210 179 L C 1.953 178.824 176.870 0.001 0.000 1.073 179 L CA 1.581 56.414 54.840 -0.010 0.000 0.748 179 L CB -1.351 40.701 42.059 -0.012 0.000 0.891 179 L HN 0.111 nan 8.230 nan 0.000 0.431 180 N N -0.236 118.468 118.700 0.007 0.000 2.166 180 N HA -0.180 4.561 4.740 0.001 0.000 0.186 180 N C 1.813 177.331 175.510 0.013 0.000 1.019 180 N CA 1.097 54.156 53.050 0.014 0.000 0.856 180 N CB -0.044 38.457 38.487 0.023 0.000 0.993 180 N HN 0.385 nan 8.380 nan 0.000 0.426 181 K N 0.947 121.354 120.400 0.011 0.000 2.057 181 K HA -0.045 4.276 4.320 0.001 0.000 0.206 181 K C 1.897 178.507 176.600 0.015 0.000 1.050 181 K CA 0.958 57.253 56.287 0.013 0.000 0.935 181 K CB 0.027 32.533 32.500 0.011 0.000 0.715 181 K HN 0.294 nan 8.250 nan 0.000 0.439 182 E N 0.785 120.992 120.200 0.011 0.000 2.047 182 E HA -0.202 4.149 4.350 0.001 0.000 0.191 182 E C 1.961 178.568 176.600 0.011 0.000 0.987 182 E CA 0.809 57.217 56.400 0.013 0.000 0.799 182 E CB -0.121 29.583 29.700 0.007 0.000 0.752 182 E HN 0.079 nan 8.360 nan 0.000 0.449 183 L N 1.355 122.581 121.223 0.006 0.000 1.978 183 L HA -0.248 4.093 4.340 0.001 0.000 0.218 183 L C 2.238 179.110 176.870 0.004 0.000 1.075 183 L CA 2.205 57.046 54.840 0.002 0.000 0.767 183 L CB -1.035 41.026 42.059 0.004 0.000 0.890 183 L HN 0.071 nan 8.230 nan 0.000 0.434 184 T N -0.402 114.159 114.554 0.012 0.000 2.699 184 T HA -0.170 4.181 4.350 0.001 0.000 0.268 184 T C 1.705 176.420 174.700 0.024 0.000 1.036 184 T CA 1.424 63.534 62.100 0.016 0.000 1.147 184 T CB -1.104 67.775 68.868 0.019 0.000 0.862 184 T HN 0.641 nan 8.240 nan 0.000 0.446 185 G N 0.989 109.808 108.800 0.032 0.000 2.446 185 G HA2 -0.169 3.792 3.960 0.001 0.000 0.217 185 G HA3 -0.169 3.792 3.960 0.001 0.000 0.217 185 G C 1.566 176.495 174.900 0.049 0.000 1.168 185 G CA 0.564 45.698 45.100 0.056 0.000 0.771 185 G HN 0.482 nan 8.290 nan 0.000 0.551 186 I N 0.570 121.144 120.570 0.007 0.000 2.226 186 I HA -0.149 4.022 4.170 0.001 0.000 0.245 186 I C 2.124 178.190 176.117 -0.085 0.000 1.100 186 I CA 0.873 62.142 61.300 -0.053 0.000 1.374 186 I CB -0.110 37.860 38.000 -0.050 0.000 1.057 186 I HN 0.241 nan 8.210 nan 0.000 0.413 187 Q N 0.915 120.690 119.800 -0.043 0.000 2.294 187 Q HA -0.128 4.213 4.340 0.001 0.000 0.207 187 Q C 0.281 176.269 176.000 -0.021 0.000 0.887 187 Q CA 0.166 55.946 55.803 -0.038 0.000 0.987 187 Q CB -0.395 28.333 28.738 -0.018 0.000 1.101 187 Q HN 0.415 nan 8.270 nan 0.000 0.447 188 Q N 0.209 119.993 119.800 -0.026 0.000 2.851 188 Q HA 0.252 4.592 4.340 0.001 0.000 0.331 188 Q C -0.173 175.820 176.000 -0.013 0.000 0.979 188 Q CA -0.465 55.367 55.803 0.048 0.000 0.955 188 Q CB 0.588 29.418 28.738 0.154 0.000 1.298 188 Q HN 0.420 nan 8.270 nan 0.000 0.432 189 G N 1.867 110.628 108.800 -0.065 0.000 2.726 189 G HA2 0.015 3.975 3.960 0.001 0.000 0.283 189 G HA3 0.015 3.975 3.960 0.001 0.000 0.283 189 G C 0.266 175.123 174.900 -0.072 0.000 0.689 189 G CA -0.164 44.844 45.100 -0.154 0.000 2.087 189 G HN 0.707 nan 8.290 nan 0.000 0.546 190 F N 0.704 120.654 119.950 0.000 0.000 2.473 190 F HA 0.380 4.908 4.527 0.001 0.000 0.294 190 F C 0.989 176.789 175.800 0.000 0.000 1.103 190 F CA -0.828 57.172 58.000 0.000 0.000 1.442 190 F CB -0.313 38.687 39.000 0.000 0.000 1.097 190 F HN 0.038 nan 8.300 nan 0.000 0.547 191 L N 2.536 123.461 121.223 -0.496 0.000 2.439 191 L HA 0.267 4.608 4.340 0.001 0.000 0.269 191 L C -1.851 174.939 176.870 -0.134 0.000 1.179 191 L CA -1.939 52.735 54.840 -0.276 0.000 0.828 191 L CB -0.020 41.806 42.059 -0.389 0.000 1.106 191 L HN -0.096 nan 8.230 nan 0.000 0.467 192 P HA 0.065 nan 4.420 nan 0.000 0.271 192 P C -0.002 177.262 177.300 -0.060 0.000 1.244 192 P CA -0.409 62.665 63.100 -0.044 0.000 0.793 192 P CB 0.528 32.215 31.700 -0.022 0.000 0.984 193 K N 1.099 121.472 120.400 -0.044 0.000 2.228 193 K HA -0.084 4.236 4.320 0.001 0.000 0.202 193 K C 1.325 177.900 176.600 -0.040 0.000 1.051 193 K CA 1.305 57.565 56.287 -0.045 0.000 0.960 193 K CB -0.790 31.691 32.500 -0.032 0.000 0.743 193 K HN 0.612 nan 8.250 nan 0.000 0.458 194 D N 0.905 121.286 120.400 -0.031 0.000 2.117 194 D HA -0.166 4.474 4.640 0.001 0.000 0.197 194 D C 1.873 178.154 176.300 -0.032 0.000 0.987 194 D CA 0.823 54.807 54.000 -0.026 0.000 0.829 194 D CB -0.323 40.466 40.800 -0.018 0.000 0.961 194 D HN 0.007 nan 8.370 nan 0.000 0.460 195 L N 0.742 121.941 121.223 -0.040 0.000 2.044 195 L HA -0.081 4.260 4.340 0.001 0.000 0.205 195 L C 2.826 179.657 176.870 -0.064 0.000 1.075 195 L CA 1.271 56.084 54.840 -0.046 0.000 0.747 195 L CB -1.180 40.852 42.059 -0.046 0.000 0.903 195 L HN 0.092 nan 8.230 nan 0.000 0.435 196 Q N -0.336 119.410 119.800 -0.090 0.000 2.133 196 Q HA -0.298 4.043 4.340 0.001 0.000 0.208 196 Q C 2.081 178.041 176.000 -0.066 0.000 0.991 196 Q CA 2.304 58.044 55.803 -0.104 0.000 0.867 196 Q CB -0.112 28.554 28.738 -0.119 0.000 0.911 196 Q HN 0.509 nan 8.270 nan 0.000 0.417 197 A N 0.904 123.694 122.820 -0.050 0.000 1.883 197 A HA -0.246 4.075 4.320 0.001 0.000 0.217 197 A C 1.859 179.425 177.584 -0.029 0.000 1.186 197 A CA 1.742 53.758 52.037 -0.035 0.000 0.624 197 A CB -0.662 18.321 19.000 -0.028 0.000 0.822 197 A HN 0.594 nan 8.150 nan 0.000 0.444 198 E N -0.444 119.738 120.200 -0.029 0.000 2.038 198 E HA -0.191 4.159 4.350 0.001 0.000 0.195 198 E C 2.389 178.975 176.600 -0.024 0.000 1.000 198 E CA 1.124 57.510 56.400 -0.023 0.000 0.803 198 E CB -0.341 29.346 29.700 -0.022 0.000 0.750 198 E HN 0.611 nan 8.360 nan 0.000 0.448 199 A N 1.132 123.933 122.820 -0.031 0.000 1.908 199 A HA -0.188 4.133 4.320 0.001 0.000 0.218 199 A C 2.198 179.766 177.584 -0.027 0.000 1.181 199 A CA 1.234 53.252 52.037 -0.031 0.000 0.627 199 A CB -0.682 18.291 19.000 -0.045 0.000 0.818 199 A HN 0.159 nan 8.150 nan 0.000 0.445 200 L N -1.111 120.094 121.223 -0.030 0.000 2.201 200 L HA -0.202 4.139 4.340 0.001 0.000 0.212 200 L C 2.508 179.369 176.870 -0.016 0.000 1.105 200 L CA 0.891 55.717 54.840 -0.023 0.000 0.775 200 L CB -0.474 41.570 42.059 -0.025 0.000 0.913 200 L HN 0.500 nan 8.230 nan 0.000 0.440 201 c N -0.509 118.081 118.600 -0.016 0.000 2.467 201 c HA -0.080 4.490 4.570 0.001 0.000 0.279 201 c C 2.736 176.820 174.090 -0.011 0.000 1.347 201 c CA 0.254 56.576 56.329 -0.012 0.000 1.748 201 c CB -0.470 42.033 42.510 -0.011 0.000 1.977 201 c HN 0.416 nan 8.230 nan 0.000 0.501 202 K N 0.473 120.865 120.400 -0.013 0.000 2.063 202 K HA -0.152 4.169 4.320 0.001 0.000 0.208 202 K C 1.790 178.383 176.600 -0.012 0.000 1.048 202 K CA 1.185 57.465 56.287 -0.012 0.000 0.928 202 K CB -0.289 32.204 32.500 -0.012 0.000 0.713 202 K HN 0.236 nan 8.250 nan 0.000 0.442 203 L N 1.394 122.609 121.223 -0.012 0.000 2.083 203 L HA -0.206 4.134 4.340 0.001 0.000 0.209 203 L C 1.920 178.785 176.870 -0.008 0.000 1.083 203 L CA 1.812 56.646 54.840 -0.011 0.000 0.752 203 L CB -0.777 41.276 42.059 -0.010 0.000 0.899 203 L HN 0.225 nan 8.230 nan 0.000 0.433 204 D N -1.018 119.378 120.400 -0.007 0.000 2.117 204 D HA -0.181 4.459 4.640 0.001 0.000 0.198 204 D C 2.302 178.600 176.300 -0.004 0.000 0.982 204 D CA 0.998 54.997 54.000 -0.002 0.000 0.828 204 D CB 0.109 40.908 40.800 -0.002 0.000 0.967 204 D HN 0.152 nan 8.370 nan 0.000 0.464 205 R N -0.292 120.204 120.500 -0.007 0.000 2.120 205 R HA -0.019 4.322 4.340 0.001 0.000 0.234 205 R C 2.461 178.753 176.300 -0.015 0.000 1.123 205 R CA 0.974 57.069 56.100 -0.009 0.000 0.975 205 R CB -0.068 30.226 30.300 -0.010 0.000 0.866 205 R HN 0.235 nan 8.270 nan 0.000 0.446 206 R N 0.196 120.685 120.500 -0.018 0.000 2.090 206 R HA -0.071 4.270 4.340 0.001 0.000 0.228 206 R C 2.442 178.724 176.300 -0.030 0.000 1.110 206 R CA 1.398 57.481 56.100 -0.027 0.000 0.973 206 R CB -0.361 29.922 30.300 -0.028 0.000 0.869 206 R HN 0.197 nan 8.270 nan 0.000 0.440 207 V N -0.498 119.408 119.914 -0.014 0.000 2.515 207 V HA -0.181 3.939 4.120 0.001 0.000 0.250 207 V C 1.817 177.913 176.094 0.004 0.000 1.058 207 V CA 1.510 63.809 62.300 -0.001 0.000 1.064 207 V CB -0.427 31.406 31.823 0.018 0.000 0.675 207 V HN 0.123 nan 8.190 nan 0.000 0.461 208 K N 1.022 121.422 120.400 0.001 0.000 2.057 208 K HA 0.016 4.337 4.320 0.001 0.000 0.207 208 K C 2.423 179.019 176.600 -0.006 0.000 1.049 208 K CA 1.631 57.921 56.287 0.005 0.000 0.931 208 K CB -0.559 31.943 32.500 0.003 0.000 0.714 208 K HN 0.611 nan 8.250 nan 0.000 0.440 209 A N 0.600 123.405 122.820 -0.026 0.000 1.969 209 A HA -0.132 4.189 4.320 0.001 0.000 0.218 209 A C 2.118 179.648 177.584 -0.090 0.000 1.169 209 A CA 1.876 53.884 52.037 -0.049 0.000 0.635 209 A CB -0.740 18.228 19.000 -0.054 0.000 0.810 209 A HN 0.252 nan 8.150 nan 0.000 0.445 210 T N 0.214 114.705 114.554 -0.105 0.000 2.737 210 T HA -0.064 4.286 4.350 0.001 0.000 0.265 210 T C 1.797 176.419 174.700 -0.131 0.000 1.038 210 T CA 1.450 63.423 62.100 -0.210 0.000 1.144 210 T CB -0.369 68.400 68.868 -0.165 0.000 0.866 210 T HN 0.390 nan 8.240 nan 0.000 0.434 211 I N 1.021 121.620 120.570 0.049 0.000 2.163 211 I HA -0.189 3.981 4.170 0.001 0.000 0.243 211 I C 2.740 178.926 176.117 0.115 0.000 1.085 211 I CA 1.340 62.736 61.300 0.160 0.000 1.347 211 I CB -0.283 37.785 38.000 0.113 0.000 1.044 211 I HN 0.163 nan 8.210 nan 0.000 0.408 212 E N 0.930 121.152 120.200 0.037 0.000 2.070 212 E HA -0.286 4.065 4.350 0.001 0.000 0.197 212 E C 2.135 178.743 176.600 0.014 0.000 1.004 212 E CA 1.802 58.217 56.400 0.024 0.000 0.805 212 E CB -0.201 29.500 29.700 0.001 0.000 0.744 212 E HN 0.453 nan 8.360 nan 0.000 0.451 213 Q N -1.086 118.679 119.800 -0.058 0.000 2.084 213 Q HA -0.097 4.244 4.340 0.001 0.000 0.202 213 Q C 2.218 178.202 176.000 -0.026 0.000 0.978 213 Q CA 1.542 57.287 55.803 -0.097 0.000 0.844 213 Q CB -0.259 28.342 28.738 -0.229 0.000 0.898 213 Q HN 0.382 nan 8.270 nan 0.000 0.426 214 F N -0.325 119.627 119.950 0.004 0.000 2.126 214 F HA -0.272 4.255 4.527 0.000 0.000 0.299 214 F C 2.312 178.129 175.800 0.029 0.000 1.096 214 F CA 0.275 58.289 58.000 0.025 0.000 1.255 214 F CB -0.029 38.998 39.000 0.045 0.000 0.997 214 F HN 0.163 nan 8.300 nan 0.000 0.479 215 M N 0.377 120.108 119.600 0.219 0.000 2.117 215 M HA -0.204 4.276 4.480 0.001 0.000 0.262 215 M C 2.006 178.360 176.300 0.091 0.000 1.065 215 M CA 1.698 57.074 55.300 0.126 0.000 1.114 215 M CB -1.075 31.579 32.600 0.090 0.000 1.361 215 M HN 0.077 nan 8.290 nan 0.000 0.408 216 K N -0.214 120.232 120.400 0.075 0.000 2.063 216 K HA -0.144 4.177 4.320 0.001 0.000 0.208 216 K C 1.967 178.607 176.600 0.065 0.000 1.048 216 K CA 1.031 57.351 56.287 0.055 0.000 0.928 216 K CB -0.231 32.289 32.500 0.033 0.000 0.713 216 K HN 0.224 nan 8.250 nan 0.000 0.442 217 I N 1.844 122.467 120.570 0.088 0.000 2.091 217 I HA -0.298 3.872 4.170 0.001 0.000 0.239 217 I C 2.436 178.606 176.117 0.088 0.000 1.061 217 I CA 1.446 62.804 61.300 0.097 0.000 1.317 217 I CB -1.205 36.881 38.000 0.144 0.000 1.031 217 I HN 0.195 nan 8.210 nan 0.000 0.401 218 L N 0.317 121.598 121.223 0.097 0.000 2.034 218 L HA -0.302 4.039 4.340 0.001 0.000 0.217 218 L C 2.517 179.419 176.870 0.053 0.000 1.077 218 L CA 1.854 56.734 54.840 0.067 0.000 0.769 218 L CB -0.757 41.339 42.059 0.062 0.000 0.890 218 L HN 0.362 nan 8.230 nan 0.000 0.435 219 E N -0.532 119.699 120.200 0.052 0.000 2.153 219 E HA -0.262 4.089 4.350 0.001 0.000 0.194 219 E C 2.066 178.691 176.600 0.041 0.000 0.988 219 E CA 1.141 57.565 56.400 0.041 0.000 0.811 219 E CB -0.044 29.678 29.700 0.038 0.000 0.746 219 E HN 0.498 nan 8.360 nan 0.000 0.466 220 E N 0.942 121.172 120.200 0.049 0.000 2.072 220 E HA -0.167 4.183 4.350 0.001 0.000 0.191 220 E C 2.013 178.644 176.600 0.052 0.000 0.985 220 E CA 0.787 57.218 56.400 0.052 0.000 0.801 220 E CB 0.032 29.769 29.700 0.063 0.000 0.750 220 E HN 0.223 nan 8.360 nan 0.000 0.452 221 I N 1.394 121.996 120.570 0.053 0.000 2.394 221 I HA -0.207 3.963 4.170 0.001 0.000 0.251 221 I C 1.425 177.566 176.117 0.040 0.000 1.136 221 I CA 0.807 62.137 61.300 0.050 0.000 1.425 221 I CB -0.186 37.843 38.000 0.049 0.000 1.079 221 I HN 0.049 nan 8.210 nan 0.000 0.425 222 D N 0.451 120.873 120.400 0.036 0.000 2.378 222 D HA -0.104 4.536 4.640 0.001 0.000 0.222 222 D C 2.106 178.422 176.300 0.026 0.000 0.980 222 D CA 1.380 55.397 54.000 0.028 0.000 0.907 222 D CB -0.077 40.739 40.800 0.026 0.000 0.899 222 D HN 0.440 nan 8.370 nan 0.000 0.527 223 T N -2.352 112.220 114.554 0.030 0.000 3.067 223 T HA 0.103 4.454 4.350 0.001 0.000 0.257 223 T C 1.170 175.886 174.700 0.027 0.000 1.105 223 T CA -0.203 61.913 62.100 0.027 0.000 1.104 223 T CB 0.015 68.901 68.868 0.029 0.000 0.925 223 T HN -0.016 nan 8.240 nan 0.000 0.498 224 L N 2.053 123.296 121.223 0.034 0.000 2.453 224 L HA 0.306 4.647 4.340 0.001 0.000 0.272 224 L C -0.090 176.795 176.870 0.024 0.000 1.182 224 L CA -0.514 54.349 54.840 0.038 0.000 0.858 224 L CB 0.346 42.436 42.059 0.052 0.000 1.120 224 L HN 0.180 nan 8.230 nan 0.000 0.474 225 I N 5.183 125.763 120.570 0.017 0.000 2.420 225 I HA 0.328 4.499 4.170 0.001 0.000 0.282 225 I C -0.284 175.819 176.117 -0.023 0.000 1.019 225 I CA -0.285 61.010 61.300 -0.008 0.000 1.130 225 I CB 1.399 39.384 38.000 -0.026 0.000 1.262 225 I HN 0.450 nan 8.210 nan 0.000 0.454 226 L N 8.192 129.405 121.223 -0.017 0.000 2.277 226 L HA 0.422 4.763 4.340 0.001 0.000 0.284 226 L C -1.932 174.870 176.870 -0.114 0.000 1.028 226 L CA -1.731 53.095 54.840 -0.023 0.000 0.835 226 L CB 1.076 43.190 42.059 0.093 0.000 1.215 226 L HN 0.302 nan 8.230 nan 0.000 0.425 227 P HA -0.063 nan 4.420 nan 0.000 0.267 227 P C 0.587 177.814 177.300 -0.121 0.000 1.195 227 P CA -0.061 62.865 63.100 -0.291 0.000 0.773 227 P CB 1.120 32.497 31.700 -0.539 0.000 0.837 228 E N 1.945 122.106 120.200 -0.066 0.000 2.118 228 E HA -0.208 4.143 4.350 0.001 0.000 0.195 228 E C 1.410 178.036 176.600 0.043 0.000 0.992 228 E CA 1.359 57.756 56.400 -0.005 0.000 0.804 228 E CB -0.189 29.503 29.700 -0.012 0.000 0.741 228 E HN 0.568 nan 8.360 nan 0.000 0.458 229 N N -0.238 118.493 118.700 0.051 0.000 2.515 229 N HA -0.128 4.613 4.740 0.001 0.000 0.185 229 N C 0.674 176.362 175.510 0.296 0.000 1.109 229 N CA 0.195 53.320 53.050 0.124 0.000 0.903 229 N CB -0.456 38.091 38.487 0.100 0.000 0.969 229 N HN 0.114 nan 8.380 nan 0.000 0.450 230 F N 1.449 121.401 119.950 0.003 0.000 2.705 230 F HA 0.169 4.696 4.527 0.001 0.000 0.355 230 F C 2.124 177.926 175.800 0.004 0.000 1.172 230 F CA -0.620 57.383 58.000 0.004 0.000 1.332 230 F CB 0.169 39.172 39.000 0.005 0.000 1.621 230 F HN 0.187 nan 8.300 nan 0.000 0.605 231 K N -0.074 120.426 120.400 0.167 0.000 2.074 231 K HA -0.230 4.091 4.320 0.001 0.000 0.209 231 K C 1.525 178.161 176.600 0.060 0.000 1.048 231 K CA 2.129 58.470 56.287 0.090 0.000 0.926 231 K CB -0.584 31.951 32.500 0.059 0.000 0.713 231 K HN 0.279 nan 8.250 nan 0.000 0.444 232 D N 0.216 120.638 120.400 0.035 0.000 2.097 232 D HA -0.083 4.558 4.640 0.001 0.000 0.197 232 D C 2.252 178.560 176.300 0.012 0.000 0.984 232 D CA 1.891 55.893 54.000 0.004 0.000 0.826 232 D CB -0.060 40.717 40.800 -0.038 0.000 0.973 232 D HN 0.507 nan 8.370 nan 0.000 0.460 233 S N 0.726 116.442 115.700 0.028 0.000 2.387 233 S HA -0.057 4.414 4.470 0.001 0.000 0.226 233 S C 1.905 176.548 174.600 0.072 0.000 1.026 233 S CA 0.468 58.699 58.200 0.053 0.000 0.972 233 S CB -0.070 63.187 63.200 0.096 0.000 0.814 233 S HN 0.221 nan 8.310 nan 0.000 0.477 234 R N 0.743 121.298 120.500 0.092 0.000 2.105 234 R HA 0.059 4.399 4.340 0.001 0.000 0.239 234 R C 2.294 178.619 176.300 0.042 0.000 1.135 234 R CA 1.032 57.174 56.100 0.071 0.000 0.967 234 R CB -0.436 29.907 30.300 0.072 0.000 0.861 234 R HN 0.345 nan 8.270 nan 0.000 0.442 235 L N 0.858 122.102 121.223 0.035 0.000 2.095 235 L HA -0.129 4.211 4.340 0.001 0.000 0.204 235 L C 2.452 179.330 176.870 0.014 0.000 1.080 235 L CA 1.324 56.176 54.840 0.019 0.000 0.759 235 L CB -0.210 41.858 42.059 0.015 0.000 0.914 235 L HN 0.146 nan 8.230 nan 0.000 0.439 236 K N 0.151 120.562 120.400 0.018 0.000 2.097 236 K HA -0.247 4.074 4.320 0.001 0.000 0.205 236 K C 2.253 178.866 176.600 0.021 0.000 1.050 236 K CA 1.206 57.503 56.287 0.017 0.000 0.938 236 K CB -0.049 32.461 32.500 0.017 0.000 0.718 236 K HN 0.174 nan 8.250 nan 0.000 0.442 237 R N 0.609 121.126 120.500 0.029 0.000 2.096 237 R HA -0.164 4.177 4.340 0.001 0.000 0.235 237 R C 2.089 178.399 176.300 0.016 0.000 1.127 237 R CA 1.639 57.757 56.100 0.030 0.000 0.968 237 R CB -0.061 30.263 30.300 0.040 0.000 0.861 237 R HN -0.071 nan 8.270 nan 0.000 0.440 238 K N 0.029 120.435 120.400 0.011 0.000 2.103 238 K HA 0.001 4.322 4.320 0.001 0.000 0.204 238 K C 1.814 178.405 176.600 -0.015 0.000 1.052 238 K CA 1.776 58.062 56.287 -0.001 0.000 0.945 238 K CB -0.801 31.699 32.500 -0.000 0.000 0.722 238 K HN 0.323 nan 8.250 nan 0.000 0.443 239 G N 0.618 109.410 108.800 -0.014 0.000 2.408 239 G HA2 -0.191 3.769 3.960 0.001 0.000 0.217 239 G HA3 -0.191 3.769 3.960 0.001 0.000 0.217 239 G C 1.443 176.320 174.900 -0.038 0.000 1.150 239 G CA 0.773 45.856 45.100 -0.030 0.000 0.776 239 G HN 0.312 nan 8.290 nan 0.000 0.542 240 L N 0.799 122.014 121.223 -0.014 0.000 2.027 240 L HA 0.019 4.359 4.340 0.001 0.000 0.206 240 L C 2.964 179.823 176.870 -0.018 0.000 1.074 240 L CA 1.315 56.154 54.840 -0.002 0.000 0.745 240 L CB -0.535 41.540 42.059 0.027 0.000 0.898 240 L HN 0.079 nan 8.230 nan 0.000 0.433 241 V N -0.251 119.653 119.914 -0.016 0.000 2.287 241 V HA -0.299 3.821 4.120 0.001 0.000 0.248 241 V C 2.709 178.762 176.094 -0.068 0.000 1.053 241 V CA 1.761 64.045 62.300 -0.027 0.000 1.027 241 V CB -0.746 31.069 31.823 -0.013 0.000 0.646 241 V HN 0.383 nan 8.190 nan 0.000 0.447 242 K N 0.159 120.512 120.400 -0.077 0.000 2.148 242 K HA -0.154 4.166 4.320 0.001 0.000 0.204 242 K C 2.053 178.543 176.600 -0.183 0.000 1.050 242 K CA 1.375 57.597 56.287 -0.108 0.000 0.942 242 K CB -0.428 32.019 32.500 -0.089 0.000 0.724 242 K HN 0.486 nan 8.250 nan 0.000 0.446 243 K N 0.725 121.001 120.400 -0.206 0.000 2.002 243 K HA -0.105 4.216 4.320 0.001 0.000 0.209 243 K C 1.941 178.245 176.600 -0.494 0.000 1.048 243 K CA 1.283 57.347 56.287 -0.373 0.000 0.930 243 K CB -0.141 32.209 32.500 -0.251 0.000 0.714 243 K HN -0.151 nan 8.250 nan 0.000 0.438 244 V N 1.592 121.359 119.914 -0.246 0.000 2.250 244 V HA -0.348 3.772 4.120 0.001 0.000 0.250 244 V C 2.442 178.321 176.094 -0.357 0.000 1.060 244 V CA 2.237 64.362 62.300 -0.291 0.000 1.030 244 V CB -0.656 31.083 31.823 -0.141 0.000 0.643 244 V HN 0.471 nan 8.190 nan 0.000 0.445 245 Q N -0.586 119.079 119.800 -0.226 0.000 2.135 245 Q HA -0.188 4.153 4.340 0.001 0.000 0.204 245 Q C 2.407 178.302 176.000 -0.175 0.000 0.981 245 Q CA 1.728 57.431 55.803 -0.165 0.000 0.856 245 Q CB -0.408 28.264 28.738 -0.110 0.000 0.902 245 Q HN 0.712 nan 8.270 nan 0.000 0.425 246 A N 0.308 122.980 122.820 -0.247 0.000 1.902 246 A HA -0.152 4.169 4.320 0.001 0.000 0.217 246 A C 1.801 179.263 177.584 -0.204 0.000 1.181 246 A CA 1.042 52.933 52.037 -0.244 0.000 0.623 246 A CB -0.837 17.965 19.000 -0.330 0.000 0.818 246 A HN 0.367 nan 8.150 nan 0.000 0.443 247 F N -0.214 119.581 119.950 -0.258 0.000 2.134 247 F HA -0.146 4.381 4.527 0.001 0.000 0.299 247 F C 2.156 177.808 175.800 -0.247 0.000 1.097 247 F CA 0.757 58.571 58.000 -0.310 0.000 1.264 247 F CB -0.258 38.315 39.000 -0.711 0.000 1.001 247 F HN 0.124 nan 8.300 nan 0.000 0.479 248 L N -0.281 120.865 121.223 -0.128 0.000 2.083 248 L HA -0.242 4.099 4.340 0.001 0.000 0.209 248 L C 2.741 179.631 176.870 0.032 0.000 1.083 248 L CA 1.041 55.874 54.840 -0.010 0.000 0.752 248 L CB -0.794 41.241 42.059 -0.040 0.000 0.899 248 L HN 0.137 nan 8.230 nan 0.000 0.433 249 A N -0.240 122.580 122.820 -0.001 0.000 1.873 249 A HA -0.217 4.104 4.320 0.001 0.000 0.215 249 A C 2.128 179.733 177.584 0.034 0.000 1.186 249 A CA 1.524 53.565 52.037 0.006 0.000 0.616 249 A CB -0.467 18.521 19.000 -0.021 0.000 0.823 249 A HN 0.423 nan 8.150 nan 0.000 0.442 250 E N -0.591 119.643 120.200 0.057 0.000 2.086 250 E HA -0.272 4.079 4.350 0.001 0.000 0.200 250 E C 2.112 178.769 176.600 0.095 0.000 1.012 250 E CA 1.692 58.147 56.400 0.091 0.000 0.812 250 E CB -0.495 29.299 29.700 0.155 0.000 0.743 250 E HN 0.722 nan 8.360 nan 0.000 0.453 251 C N 1.068 120.441 119.300 0.121 0.000 2.440 251 C HA -0.087 4.373 4.460 0.001 0.000 0.278 251 C C 2.177 177.211 174.990 0.073 0.000 1.295 251 C CA 0.271 59.357 59.018 0.113 0.000 1.738 251 C CB -0.746 27.091 27.740 0.162 0.000 1.987 251 C HN 0.407 nan 8.230 nan 0.000 0.492 252 D N 0.788 121.225 120.400 0.062 0.000 2.117 252 D HA -0.084 4.557 4.640 0.001 0.000 0.198 252 D C 2.190 178.510 176.300 0.033 0.000 0.982 252 D CA 1.523 55.548 54.000 0.042 0.000 0.828 252 D CB -0.627 40.192 40.800 0.032 0.000 0.967 252 D HN 0.424 nan 8.370 nan 0.000 0.464 253 T N 0.828 115.403 114.554 0.035 0.000 2.652 253 T HA -0.121 4.230 4.350 0.001 0.000 0.267 253 T C 2.300 177.016 174.700 0.027 0.000 1.039 253 T CA 1.192 63.309 62.100 0.028 0.000 1.153 253 T CB -0.492 68.393 68.868 0.028 0.000 0.863 253 T HN -0.026 nan 8.240 nan 0.000 0.428 254 V N 1.698 121.632 119.914 0.034 0.000 2.287 254 V HA -0.169 3.952 4.120 0.001 0.000 0.248 254 V C 2.671 178.778 176.094 0.022 0.000 1.053 254 V CA 1.883 64.200 62.300 0.028 0.000 1.027 254 V CB -0.594 31.249 31.823 0.033 0.000 0.646 254 V HN 0.502 nan 8.190 nan 0.000 0.447 255 E N 0.181 120.396 120.200 0.026 0.000 2.072 255 E HA -0.247 4.104 4.350 0.001 0.000 0.190 255 E C 2.245 178.854 176.600 0.016 0.000 0.982 255 E CA 1.345 57.758 56.400 0.021 0.000 0.803 255 E CB -0.082 29.634 29.700 0.027 0.000 0.755 255 E HN 0.625 nan 8.360 nan 0.000 0.453 256 Q N 0.295 120.105 119.800 0.017 0.000 2.297 256 Q HA -0.096 4.244 4.340 0.001 0.000 0.208 256 Q C 0.957 176.962 176.000 0.009 0.000 0.981 256 Q CA 1.459 57.270 55.803 0.012 0.000 0.876 256 Q CB 0.100 28.846 28.738 0.013 0.000 0.921 256 Q HN 0.217 nan 8.270 nan 0.000 0.446 257 N N -1.353 117.352 118.700 0.009 0.000 2.184 257 N HA 0.144 4.884 4.740 0.001 0.000 0.206 257 N C 0.962 176.474 175.510 0.003 0.000 1.151 257 N CA 0.270 53.323 53.050 0.006 0.000 0.878 257 N CB 0.748 39.239 38.487 0.008 0.000 1.014 257 N HN 0.419 nan 8.380 nan 0.000 0.512 258 I N -3.616 116.956 120.570 0.002 0.000 3.518 258 I HA 0.346 4.516 4.170 0.001 0.000 0.260 258 I C 0.630 176.744 176.117 -0.005 0.000 1.148 258 I CA 0.055 61.353 61.300 -0.002 0.000 1.440 258 I CB 0.413 38.411 38.000 -0.003 0.000 1.485 258 I HN -0.032 nan 8.210 nan 0.000 0.456 259 c N 2.989 121.587 118.600 -0.003 0.000 3.276 259 c HA 0.493 5.064 4.570 0.001 0.000 0.226 259 c C 0.468 174.556 174.090 -0.003 0.000 1.502 259 c CA -0.553 55.773 56.329 -0.005 0.000 1.488 259 c CB -1.500 41.006 42.510 -0.006 0.000 2.014 259 c HN 0.455 nan 8.230 nan 0.000 0.492 260 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 260 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 260 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 260 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 260 Q HN 0.000 nan 8.270 nan 0.000 0.481