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 1zlk_1_B DATA FIRST_RESID 145 DATA SEQUENCE DPLSGLTDQE RTLLGLLSEG LTNKQIADRM FLAEKTVKNY VSRLLAKLGM DATA SEQUENCE ERRTQAAVFA TELKR 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 145 D HA 0.000 nan 4.640 nan 0.000 0.175 145 D C 0.000 176.326 176.300 0.044 0.000 2.045 145 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 145 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 146 P HA 0.251 nan 4.420 nan 0.000 0.231 146 P C 0.742 178.134 177.300 0.154 0.000 1.811 146 P CA -0.204 62.972 63.100 0.128 0.000 1.051 146 P CB -0.274 31.522 31.700 0.160 0.000 1.951 147 L N -0.226 121.060 121.223 0.105 0.000 2.653 147 L HA 0.142 4.477 4.340 -0.007 0.000 0.231 147 L C 0.591 177.500 176.870 0.065 0.000 1.153 147 L CA -0.008 54.890 54.840 0.098 0.000 0.933 147 L CB -0.076 42.027 42.059 0.074 0.000 1.175 147 L HN 0.041 nan 8.230 nan 0.000 0.473 148 S N 0.849 116.582 115.700 0.056 0.000 2.422 148 S HA 0.503 4.969 4.470 -0.007 0.000 0.283 148 S C 1.040 175.660 174.600 0.034 0.000 1.163 148 S CA 0.434 58.658 58.200 0.039 0.000 1.054 148 S CB 1.105 64.325 63.200 0.033 0.000 0.967 148 S HN 0.592 nan 8.310 nan 0.000 0.499 149 G N 2.487 111.304 108.800 0.030 0.000 2.480 149 G HA2 -0.154 3.802 3.960 -0.007 0.000 0.193 149 G HA3 -0.154 3.802 3.960 -0.007 0.000 0.193 149 G C -0.398 174.520 174.900 0.029 0.000 1.004 149 G CA -0.798 44.316 45.100 0.024 0.000 0.696 149 G HN 0.519 nan 8.290 nan 0.000 0.478 150 L N 3.141 124.386 121.223 0.037 0.000 2.305 150 L HA 0.587 4.922 4.340 -0.007 0.000 0.281 150 L C 1.560 178.454 176.870 0.041 0.000 1.085 150 L CA 0.461 55.327 54.840 0.042 0.000 0.813 150 L CB 1.104 43.194 42.059 0.052 0.000 1.157 150 L HN 0.454 nan 8.230 nan 0.000 0.436 151 T N -1.137 113.446 114.554 0.048 0.000 2.652 151 T HA 0.035 4.381 4.350 -0.007 0.000 0.345 151 T C 0.907 175.627 174.700 0.033 0.000 1.051 151 T CA 0.100 62.227 62.100 0.046 0.000 1.021 151 T CB 0.342 69.251 68.868 0.068 0.000 1.141 151 T HN 0.648 nan 8.240 nan 0.000 0.518 152 D N 0.748 121.164 120.400 0.026 0.000 2.182 152 D HA -0.186 4.450 4.640 -0.007 0.000 0.193 152 D C 2.274 178.575 176.300 0.000 0.000 0.999 152 D CA 2.307 56.315 54.000 0.013 0.000 0.850 152 D CB -0.186 40.619 40.800 0.008 0.000 0.994 152 D HN 0.849 nan 8.370 nan 0.000 0.450 153 Q N 0.307 120.095 119.800 -0.020 0.000 2.451 153 Q HA -0.001 4.334 4.340 -0.007 0.000 0.206 153 Q C 1.241 177.211 176.000 -0.050 0.000 0.947 153 Q CA 0.533 56.300 55.803 -0.060 0.000 0.937 153 Q CB 0.043 28.697 28.738 -0.140 0.000 1.025 153 Q HN 0.398 nan 8.270 nan 0.000 0.511 154 E N 1.274 121.473 120.200 -0.001 0.000 2.152 154 E HA -0.075 4.270 4.350 -0.007 0.000 0.192 154 E C 1.833 178.452 176.600 0.032 0.000 0.983 154 E CA 0.432 56.850 56.400 0.029 0.000 0.818 154 E CB 0.098 29.834 29.700 0.062 0.000 0.758 154 E HN 0.350 nan 8.360 nan 0.000 0.467 155 R N -0.002 120.516 120.500 0.029 0.000 2.189 155 R HA -0.010 4.326 4.340 -0.007 0.000 0.218 155 R C 1.500 177.813 176.300 0.022 0.000 1.074 155 R CA 1.022 57.144 56.100 0.036 0.000 0.991 155 R CB 0.238 30.557 30.300 0.032 0.000 0.883 155 R HN -0.006 nan 8.270 nan 0.000 0.457 156 T N 0.096 114.651 114.554 0.003 0.000 3.086 156 T HA 0.055 4.401 4.350 -0.007 0.000 0.250 156 T C 0.985 175.676 174.700 -0.016 0.000 1.074 156 T CA 0.136 62.230 62.100 -0.009 0.000 0.988 156 T CB 0.295 69.150 68.868 -0.021 0.000 0.988 156 T HN 0.035 nan 8.240 nan 0.000 0.530 157 L N 0.546 121.763 121.223 -0.009 0.000 2.592 157 L HA 0.417 4.753 4.340 -0.007 0.000 0.227 157 L C 1.404 178.288 176.870 0.023 0.000 1.127 157 L CA 0.541 55.378 54.840 -0.005 0.000 0.884 157 L CB -0.016 42.041 42.059 -0.003 0.000 1.065 157 L HN 0.118 nan 8.230 nan 0.000 0.457 158 L N -1.387 119.857 121.223 0.036 0.000 2.357 158 L HA 0.368 4.704 4.340 -0.007 0.000 0.211 158 L C 2.162 179.058 176.870 0.044 0.000 1.075 158 L CA 1.519 56.396 54.840 0.062 0.000 0.830 158 L CB -0.780 41.336 42.059 0.095 0.000 0.996 158 L HN 0.186 nan 8.230 nan 0.000 0.467 159 G N -0.752 108.062 108.800 0.024 0.000 2.430 159 G HA2 -0.089 3.867 3.960 -0.007 0.000 0.216 159 G HA3 -0.089 3.867 3.960 -0.007 0.000 0.216 159 G C 1.446 176.349 174.900 0.005 0.000 1.146 159 G CA 0.400 45.506 45.100 0.010 0.000 0.793 159 G HN 0.286 nan 8.290 nan 0.000 0.537 160 L N -0.352 120.872 121.223 0.001 0.000 2.179 160 L HA 0.090 4.426 4.340 -0.007 0.000 0.208 160 L C 2.697 179.569 176.870 0.003 0.000 1.096 160 L CA 0.446 55.283 54.840 -0.005 0.000 0.779 160 L CB -0.508 41.542 42.059 -0.015 0.000 0.922 160 L HN 0.169 nan 8.230 nan 0.000 0.443 161 L N 0.388 121.620 121.223 0.014 0.000 2.093 161 L HA -0.168 4.168 4.340 -0.007 0.000 0.208 161 L C 2.799 179.683 176.870 0.024 0.000 1.085 161 L CA 1.895 56.748 54.840 0.022 0.000 0.755 161 L CB -0.509 41.572 42.059 0.036 0.000 0.904 161 L HN 0.311 nan 8.230 nan 0.000 0.435 162 S N -1.850 113.865 115.700 0.025 0.000 2.561 162 S HA -0.019 4.447 4.470 -0.007 0.000 0.225 162 S C 1.193 175.798 174.600 0.009 0.000 0.977 162 S CA 0.290 58.502 58.200 0.021 0.000 0.926 162 S CB -0.332 62.879 63.200 0.019 0.000 0.769 162 S HN 0.419 nan 8.310 nan 0.000 0.533 163 E N 1.486 121.689 120.200 0.005 0.000 2.370 163 E HA 0.225 4.571 4.350 -0.007 0.000 0.194 163 E C 0.990 177.590 176.600 -0.000 0.000 1.057 163 E CA 0.184 56.584 56.400 -0.001 0.000 1.011 163 E CB -0.338 29.359 29.700 -0.006 0.000 1.132 163 E HN 0.644 nan 8.360 nan 0.000 0.450 164 G N 1.950 110.752 108.800 0.005 0.000 2.421 164 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.300 164 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.300 164 G C 0.271 175.172 174.900 0.001 0.000 0.974 164 G CA 0.490 45.593 45.100 0.005 0.000 1.062 164 G HN 0.246 nan 8.290 nan 0.000 0.514 165 L N -0.200 121.023 121.223 -0.001 0.000 2.454 165 L HA 0.650 4.986 4.340 -0.007 0.000 0.256 165 L C 1.426 178.295 176.870 -0.002 0.000 1.136 165 L CA -0.256 54.581 54.840 -0.005 0.000 0.804 165 L CB 1.016 43.069 42.059 -0.011 0.000 1.181 165 L HN 0.376 nan 8.230 nan 0.000 0.469 166 T N -3.324 111.227 114.554 -0.005 0.000 2.928 166 T HA 0.224 4.569 4.350 -0.007 0.000 0.284 166 T C 0.898 175.597 174.700 -0.001 0.000 1.008 166 T CA -0.866 61.233 62.100 -0.001 0.000 1.057 166 T CB 1.064 69.931 68.868 -0.003 0.000 1.018 166 T HN 0.433 nan 8.240 nan 0.000 0.493 167 N N 1.139 119.843 118.700 0.006 0.000 2.069 167 N HA -0.194 4.541 4.740 -0.007 0.000 0.196 167 N C 1.646 177.159 175.510 0.004 0.000 1.024 167 N CA 1.820 54.877 53.050 0.012 0.000 0.869 167 N CB -0.458 38.041 38.487 0.020 0.000 1.035 167 N HN 0.780 nan 8.380 nan 0.000 0.434 168 K N 1.344 121.744 120.400 -0.000 0.000 2.097 168 K HA -0.042 4.273 4.320 -0.007 0.000 0.205 168 K C 1.910 178.496 176.600 -0.023 0.000 1.050 168 K CA 1.184 57.466 56.287 -0.007 0.000 0.938 168 K CB -0.160 32.337 32.500 -0.005 0.000 0.718 168 K HN 0.267 nan 8.250 nan 0.000 0.442 169 Q N 0.085 119.871 119.800 -0.024 0.000 2.046 169 Q HA -0.010 4.326 4.340 -0.007 0.000 0.200 169 Q C 2.111 178.082 176.000 -0.048 0.000 0.975 169 Q CA 1.842 57.623 55.803 -0.037 0.000 0.836 169 Q CB -0.162 28.559 28.738 -0.029 0.000 0.896 169 Q HN 0.343 nan 8.270 nan 0.000 0.428 170 I N 0.827 121.376 120.570 -0.034 0.000 2.423 170 I HA -0.286 3.880 4.170 -0.007 0.000 0.254 170 I C 2.323 178.410 176.117 -0.050 0.000 1.151 170 I CA 0.792 62.068 61.300 -0.039 0.000 1.421 170 I CB -0.453 37.535 38.000 -0.021 0.000 1.079 170 I HN 0.175 nan 8.210 nan 0.000 0.431 171 A N 0.874 123.671 122.820 -0.039 0.000 1.855 171 A HA -0.225 4.090 4.320 -0.007 0.000 0.215 171 A C 1.929 179.464 177.584 -0.083 0.000 1.191 171 A CA 2.105 54.122 52.037 -0.034 0.000 0.613 171 A CB -0.649 18.346 19.000 -0.008 0.000 0.829 171 A HN 0.304 nan 8.150 nan 0.000 0.442 172 D N -0.701 119.631 120.400 -0.113 0.000 2.144 172 D HA -0.095 4.541 4.640 -0.007 0.000 0.199 172 D C 2.060 178.160 176.300 -0.334 0.000 0.984 172 D CA 1.045 54.921 54.000 -0.206 0.000 0.834 172 D CB -0.211 40.494 40.800 -0.158 0.000 0.955 172 D HN 0.360 nan 8.370 nan 0.000 0.465 173 R N -0.807 119.562 120.500 -0.218 0.000 2.293 173 R HA 0.093 4.428 4.340 -0.007 0.000 0.219 173 R C 1.336 177.518 176.300 -0.196 0.000 1.091 173 R CA 0.747 56.722 56.100 -0.207 0.000 1.004 173 R CB 0.085 30.317 30.300 -0.113 0.000 0.865 173 R HN 0.255 nan 8.270 nan 0.000 0.469 174 M N -2.012 117.487 119.600 -0.169 0.000 2.289 174 M HA 0.198 4.674 4.480 -0.007 0.000 0.335 174 M C -0.514 175.861 176.300 0.126 0.000 0.961 174 M CA -0.041 55.242 55.300 -0.027 0.000 1.018 174 M CB 1.054 33.628 32.600 -0.043 0.000 1.678 174 M HN -0.038 nan 8.290 nan 0.000 0.589 175 F N -0.529 119.411 119.950 -0.018 0.000 2.746 175 F HA -0.249 4.273 4.527 -0.008 0.000 0.315 175 F C 0.214 176.014 175.800 0.000 0.000 0.666 175 F CA 0.304 58.299 58.000 -0.008 0.000 1.381 175 F CB -1.799 37.196 39.000 -0.009 0.000 1.739 175 F HN 0.056 nan 8.300 nan 0.000 0.322 176 L N -0.594 120.701 121.223 0.121 0.000 2.567 176 L HA 0.758 5.093 4.340 -0.007 0.000 0.238 176 L C 1.033 177.950 176.870 0.078 0.000 1.168 176 L CA -0.440 54.461 54.840 0.102 0.000 0.817 176 L CB 0.241 42.352 42.059 0.085 0.000 1.409 176 L HN 0.034 nan 8.230 nan 0.000 0.502 177 A N -0.420 122.447 122.820 0.079 0.000 2.282 177 A HA 0.228 4.544 4.320 -0.007 0.000 0.319 177 A C 0.892 178.509 177.584 0.056 0.000 1.121 177 A CA -0.426 51.646 52.037 0.059 0.000 0.836 177 A CB 0.925 19.958 19.000 0.055 0.000 1.146 177 A HN 0.871 nan 8.150 nan 0.000 0.494 178 E N 0.381 120.604 120.200 0.039 0.000 2.110 178 E HA -0.239 4.107 4.350 -0.007 0.000 0.193 178 E C 1.525 178.152 176.600 0.045 0.000 0.988 178 E CA 1.808 58.229 56.400 0.035 0.000 0.804 178 E CB -0.021 29.692 29.700 0.022 0.000 0.745 178 E HN 0.626 nan 8.360 nan 0.000 0.458 179 K N 0.184 120.609 120.400 0.041 0.000 2.026 179 K HA -0.101 4.215 4.320 -0.007 0.000 0.208 179 K C 2.014 178.646 176.600 0.052 0.000 1.048 179 K CA 2.156 58.464 56.287 0.036 0.000 0.929 179 K CB -0.617 31.899 32.500 0.025 0.000 0.713 179 K HN 0.079 nan 8.250 nan 0.000 0.439 180 T N 0.229 114.832 114.554 0.081 0.000 2.699 180 T HA -0.155 4.191 4.350 -0.007 0.000 0.268 180 T C 1.796 176.638 174.700 0.237 0.000 1.036 180 T CA 1.700 63.886 62.100 0.142 0.000 1.147 180 T CB -0.357 68.633 68.868 0.202 0.000 0.862 180 T HN -0.001 nan 8.240 nan 0.000 0.446 181 V N 1.353 121.377 119.914 0.184 0.000 2.270 181 V HA -0.174 3.942 4.120 -0.007 0.000 0.245 181 V C 2.386 178.563 176.094 0.139 0.000 1.043 181 V CA 1.611 64.018 62.300 0.180 0.000 1.014 181 V CB -0.570 31.305 31.823 0.086 0.000 0.645 181 V HN 0.460 nan 8.190 nan 0.000 0.447 182 K N 0.550 120.998 120.400 0.080 0.000 2.107 182 K HA -0.255 4.061 4.320 -0.007 0.000 0.211 182 K C 1.915 178.541 176.600 0.044 0.000 1.049 182 K CA 2.245 58.561 56.287 0.049 0.000 0.927 182 K CB -0.434 32.083 32.500 0.028 0.000 0.714 182 K HN 0.610 nan 8.250 nan 0.000 0.452 183 N N -0.439 118.280 118.700 0.031 0.000 2.051 183 N HA -0.149 4.586 4.740 -0.007 0.000 0.192 183 N C 1.836 177.332 175.510 -0.024 0.000 1.049 183 N CA 1.226 54.253 53.050 -0.038 0.000 0.845 183 N CB -0.263 38.146 38.487 -0.131 0.000 1.031 183 N HN 0.102 nan 8.380 nan 0.000 0.425 184 Y N 1.489 121.792 120.300 0.005 0.000 2.102 184 Y HA -0.237 4.313 4.550 -0.001 0.000 0.280 184 Y C 2.466 178.367 175.900 0.003 0.000 1.178 184 Y CA 1.004 59.108 58.100 0.006 0.000 1.146 184 Y CB -0.739 37.727 38.460 0.010 0.000 0.968 184 Y HN -0.084 nan 8.280 nan 0.000 0.504 185 V N -1.356 118.663 119.914 0.175 0.000 2.295 185 V HA -0.299 3.817 4.120 -0.007 0.000 0.246 185 V C 2.485 178.611 176.094 0.053 0.000 1.049 185 V CA 2.101 64.458 62.300 0.094 0.000 1.024 185 V CB -0.913 30.951 31.823 0.068 0.000 0.648 185 V HN 0.445 nan 8.190 nan 0.000 0.447 186 S N -0.713 115.009 115.700 0.037 0.000 2.399 186 S HA -0.190 4.275 4.470 -0.007 0.000 0.231 186 S C 2.148 176.748 174.600 0.001 0.000 1.022 186 S CA 1.379 59.585 58.200 0.011 0.000 0.983 186 S CB -0.233 62.968 63.200 0.001 0.000 0.803 186 S HN 0.539 nan 8.310 nan 0.000 0.480 187 R N 0.165 120.667 120.500 0.003 0.000 2.066 187 R HA -0.037 4.299 4.340 -0.007 0.000 0.232 187 R C 2.344 178.649 176.300 0.008 0.000 1.131 187 R CA 1.499 57.596 56.100 -0.005 0.000 0.955 187 R CB -0.748 29.543 30.300 -0.016 0.000 0.851 187 R HN 0.421 nan 8.270 nan 0.000 0.432 188 L N 1.405 122.647 121.223 0.031 0.000 2.131 188 L HA -0.118 4.218 4.340 -0.007 0.000 0.210 188 L C 1.900 178.762 176.870 -0.014 0.000 1.092 188 L CA 1.562 56.416 54.840 0.024 0.000 0.759 188 L CB -0.314 41.774 42.059 0.049 0.000 0.903 188 L HN 0.107 nan 8.230 nan 0.000 0.435 189 L N -0.643 120.571 121.223 -0.015 0.000 2.056 189 L HA -0.112 4.223 4.340 -0.007 0.000 0.207 189 L C 2.739 179.580 176.870 -0.048 0.000 1.078 189 L CA 1.035 55.851 54.840 -0.039 0.000 0.749 189 L CB -1.135 40.910 42.059 -0.024 0.000 0.901 189 L HN 0.355 nan 8.230 nan 0.000 0.433 190 A N 0.509 123.310 122.820 -0.032 0.000 1.865 190 A HA -0.250 4.065 4.320 -0.007 0.000 0.217 190 A C 2.305 179.865 177.584 -0.040 0.000 1.191 190 A CA 1.875 53.893 52.037 -0.032 0.000 0.623 190 A CB -0.508 18.478 19.000 -0.023 0.000 0.826 190 A HN 0.311 nan 8.150 nan 0.000 0.444 191 K N -0.822 119.558 120.400 -0.034 0.000 2.286 191 K HA -0.085 4.231 4.320 -0.007 0.000 0.203 191 K C 1.406 177.966 176.600 -0.067 0.000 1.045 191 K CA 1.225 57.490 56.287 -0.036 0.000 0.935 191 K CB -0.299 32.190 32.500 -0.019 0.000 0.737 191 K HN 0.501 nan 8.250 nan 0.000 0.460 192 L N -1.052 120.111 121.223 -0.100 0.000 2.590 192 L HA 0.133 4.469 4.340 -0.007 0.000 0.227 192 L C 1.014 177.788 176.870 -0.160 0.000 1.099 192 L CA 0.188 54.920 54.840 -0.179 0.000 0.872 192 L CB 0.503 42.408 42.059 -0.257 0.000 1.088 192 L HN 0.343 nan 8.230 nan 0.000 0.479 193 G N 0.627 109.367 108.800 -0.100 0.000 2.147 193 G HA2 -0.281 3.674 3.960 -0.007 0.000 0.244 193 G HA3 -0.281 3.674 3.960 -0.007 0.000 0.244 193 G C 0.057 174.912 174.900 -0.075 0.000 1.005 193 G CA 0.325 45.379 45.100 -0.076 0.000 0.713 193 G HN 0.266 nan 8.290 nan 0.000 0.515 194 M N -0.336 119.215 119.600 -0.082 0.000 2.724 194 M HA 0.612 5.087 4.480 -0.007 0.000 0.310 194 M C 0.840 177.115 176.300 -0.042 0.000 1.217 194 M CA -0.823 54.438 55.300 -0.065 0.000 0.894 194 M CB 1.622 34.172 32.600 -0.085 0.000 1.719 194 M HN 0.091 nan 8.290 nan 0.000 0.479 195 E N 0.412 120.596 120.200 -0.028 0.000 2.714 195 E HA 0.338 4.684 4.350 -0.007 0.000 0.219 195 E C -0.435 176.158 176.600 -0.011 0.000 0.979 195 E CA -0.101 56.288 56.400 -0.018 0.000 1.092 195 E CB 0.973 30.664 29.700 -0.015 0.000 1.049 195 E HN 0.615 nan 8.360 nan 0.000 0.487 196 R N 0.975 121.469 120.500 -0.010 0.000 2.584 196 R HA 0.284 4.620 4.340 -0.007 0.000 0.276 196 R C 1.067 177.369 176.300 0.003 0.000 1.046 196 R CA -0.536 55.563 56.100 -0.001 0.000 0.906 196 R CB 1.779 32.080 30.300 0.002 0.000 1.215 196 R HN 0.012 nan 8.270 nan 0.000 0.449 197 R N 0.933 121.439 120.500 0.009 0.000 2.159 197 R HA -0.108 4.228 4.340 -0.007 0.000 0.237 197 R C 0.329 176.644 176.300 0.024 0.000 1.131 197 R CA 2.141 58.251 56.100 0.016 0.000 0.982 197 R CB -0.217 30.093 30.300 0.018 0.000 0.868 197 R HN 0.465 nan 8.270 nan 0.000 0.453 198 T N 1.531 116.098 114.554 0.021 0.000 2.737 198 T HA -0.121 4.225 4.350 -0.007 0.000 0.265 198 T C 1.796 176.520 174.700 0.040 0.000 1.038 198 T CA 1.598 63.715 62.100 0.027 0.000 1.144 198 T CB -0.138 68.742 68.868 0.020 0.000 0.866 198 T HN 0.417 nan 8.240 nan 0.000 0.434 199 Q N 0.714 120.534 119.800 0.033 0.000 2.077 199 Q HA -0.140 4.195 4.340 -0.007 0.000 0.206 199 Q C 2.735 178.784 176.000 0.082 0.000 0.989 199 Q CA 1.606 57.436 55.803 0.046 0.000 0.853 199 Q CB -0.399 28.347 28.738 0.013 0.000 0.907 199 Q HN 0.556 nan 8.270 nan 0.000 0.418 200 A N 1.172 124.024 122.820 0.053 0.000 1.883 200 A HA -0.217 4.098 4.320 -0.007 0.000 0.217 200 A C 2.313 180.002 177.584 0.175 0.000 1.186 200 A CA 1.875 53.965 52.037 0.087 0.000 0.624 200 A CB -0.942 18.083 19.000 0.041 0.000 0.822 200 A HN 0.438 nan 8.150 nan 0.000 0.444 201 A N -0.702 122.183 122.820 0.108 0.000 1.845 201 A HA -0.036 4.280 4.320 -0.007 0.000 0.215 201 A C 2.247 179.886 177.584 0.092 0.000 1.195 201 A CA 1.899 53.989 52.037 0.087 0.000 0.616 201 A CB -1.155 17.876 19.000 0.051 0.000 0.832 201 A HN 0.457 nan 8.150 nan 0.000 0.443 202 V N -0.892 119.076 119.914 0.091 0.000 2.332 202 V HA -0.274 3.841 4.120 -0.007 0.000 0.248 202 V C 2.329 178.478 176.094 0.091 0.000 1.055 202 V CA 2.283 64.627 62.300 0.073 0.000 1.038 202 V CB -0.967 30.898 31.823 0.070 0.000 0.651 202 V HN 0.672 nan 8.190 nan 0.000 0.450 203 F N 1.571 121.523 119.950 0.002 0.000 2.102 203 F HA -0.127 4.396 4.527 -0.006 0.000 0.298 203 F C 2.265 178.066 175.800 0.002 0.000 1.105 203 F CA 1.630 59.632 58.000 0.003 0.000 1.239 203 F CB -0.534 38.468 39.000 0.004 0.000 0.991 203 F HN 0.066 nan 8.300 nan 0.000 0.474 204 A N -0.265 122.586 122.820 0.051 0.000 1.933 204 A HA -0.173 4.143 4.320 -0.007 0.000 0.218 204 A C 2.181 179.687 177.584 -0.130 0.000 1.175 204 A CA 2.248 54.242 52.037 -0.072 0.000 0.628 204 A CB -1.501 17.552 19.000 0.087 0.000 0.814 204 A HN 0.474 nan 8.150 nan 0.000 0.444 205 T N -0.257 114.257 114.554 -0.066 0.000 2.867 205 T HA -0.106 4.240 4.350 -0.007 0.000 0.268 205 T C 1.704 176.349 174.700 -0.092 0.000 1.057 205 T CA 1.657 63.724 62.100 -0.057 0.000 1.136 205 T CB -0.196 68.660 68.868 -0.020 0.000 0.874 205 T HN 0.673 nan 8.240 nan 0.000 0.466 206 E N 0.410 120.528 120.200 -0.137 0.000 2.208 206 E HA 0.036 4.382 4.350 -0.007 0.000 0.193 206 E C 2.075 178.560 176.600 -0.192 0.000 0.988 206 E CA 0.551 56.863 56.400 -0.147 0.000 0.828 206 E CB -0.085 29.529 29.700 -0.143 0.000 0.763 206 E HN 0.433 nan 8.360 nan 0.000 0.478 207 L N 0.756 121.808 121.223 -0.285 0.000 2.044 207 L HA -0.118 4.218 4.340 -0.007 0.000 0.205 207 L C 2.267 179.054 176.870 -0.139 0.000 1.075 207 L CA 0.992 55.682 54.840 -0.250 0.000 0.747 207 L CB -0.379 41.480 42.059 -0.334 0.000 0.903 207 L HN -0.013 nan 8.230 nan 0.000 0.435 208 K N 0.479 120.809 120.400 -0.116 0.000 2.286 208 K HA -0.144 4.171 4.320 -0.007 0.000 0.203 208 K C 1.210 177.775 176.600 -0.058 0.000 1.045 208 K CA 1.001 57.246 56.287 -0.071 0.000 0.935 208 K CB -0.232 32.235 32.500 -0.055 0.000 0.737 208 K HN 0.326 nan 8.250 nan 0.000 0.460 209 R N 0.000 120.460 120.500 -0.066 0.000 0.000 209 R HA 0.000 4.336 4.340 -0.007 0.000 0.000 209 R CA 0.000 56.070 56.100 -0.051 0.000 0.000 209 R CB 0.000 30.274 30.300 -0.043 0.000 0.000 209 R HN 0.000 nan 8.270 nan 0.000 0.000