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 3fna_1_A DATA FIRST_RESID 205 DATA SEQUENCE LGRKLLLRVN DIXHTGDEIP HVKKTASLRD ALLEVTRKNL GXTVICDDNX DATA SEQUENCE XIEGIFTDGD LRRVFDXXXX XXRLSIADVX TPGGIRVRPG ILAVEALNLX DATA SEQUENCE QSRHITSVXV ADGDHLLGVL HXHDLL 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 205 L HA 0.000 nan 4.340 nan 0.000 0.249 205 L C 0.000 176.872 176.870 0.003 0.000 1.165 205 L CA 0.000 54.843 54.840 0.005 0.000 0.813 205 L CB 0.000 42.063 42.059 0.007 0.000 0.961 206 G N 1.031 109.833 108.800 0.003 0.000 2.476 206 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.218 206 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.218 206 G C 1.644 176.544 174.900 0.000 0.000 1.164 206 G CA 2.728 47.829 45.100 0.001 0.000 0.768 206 G HN 0.610 nan 8.290 nan 0.000 0.560 207 R N 0.165 120.665 120.500 0.001 0.000 2.096 207 R HA -0.068 4.272 4.340 -0.000 0.000 0.240 207 R C 2.798 179.098 176.300 -0.000 0.000 1.139 207 R CA 3.032 59.132 56.100 -0.000 0.000 0.952 207 R CB -1.617 28.683 30.300 0.000 0.000 0.854 207 R HN 0.685 nan 8.270 nan 0.000 0.436 208 K N 0.897 121.297 120.400 0.001 0.000 2.074 208 K HA 0.056 4.376 4.320 -0.000 0.000 0.209 208 K C 2.388 178.988 176.600 -0.001 0.000 1.048 208 K CA 1.715 58.003 56.287 0.001 0.000 0.926 208 K CB -0.877 31.625 32.500 0.004 0.000 0.713 208 K HN 0.536 nan 8.250 nan 0.000 0.444 209 L N -0.043 121.179 121.223 -0.000 0.000 2.275 209 L HA 0.031 4.371 4.340 -0.000 0.000 0.215 209 L C 2.192 179.060 176.870 -0.003 0.000 1.119 209 L CA 0.601 55.440 54.840 -0.002 0.000 0.790 209 L CB -0.086 41.972 42.059 -0.002 0.000 0.919 209 L HN 0.269 nan 8.230 nan 0.000 0.443 210 L N -0.415 120.806 121.223 -0.003 0.000 2.592 210 L HA 0.130 4.470 4.340 -0.000 0.000 0.227 210 L C 0.697 177.565 176.870 -0.004 0.000 1.127 210 L CA -0.263 54.575 54.840 -0.003 0.000 0.884 210 L CB -0.071 41.987 42.059 -0.002 0.000 1.065 210 L HN 0.166 nan 8.230 nan 0.000 0.457 211 L N 0.454 121.674 121.223 -0.005 0.000 2.467 211 L HA 0.077 4.417 4.340 -0.000 0.000 0.270 211 L C 0.477 177.342 176.870 -0.008 0.000 1.205 211 L CA -0.295 54.541 54.840 -0.007 0.000 0.828 211 L CB 0.194 42.248 42.059 -0.008 0.000 1.101 211 L HN 0.085 nan 8.230 nan 0.000 0.479 212 R N 0.752 121.247 120.500 -0.009 0.000 2.410 212 R HA 0.145 4.485 4.340 -0.000 0.000 0.288 212 R C 0.883 177.175 176.300 -0.012 0.000 1.051 212 R CA -0.432 55.663 56.100 -0.009 0.000 1.021 212 R CB 0.916 31.211 30.300 -0.007 0.000 1.032 212 R HN 0.375 nan 8.270 nan 0.000 0.481 213 V N 2.240 122.147 119.914 -0.012 0.000 2.392 213 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 213 V C 1.936 178.019 176.094 -0.019 0.000 1.059 213 V CA 2.227 64.518 62.300 -0.014 0.000 1.051 213 V CB -0.652 31.165 31.823 -0.010 0.000 0.658 213 V HN 0.775 nan 8.190 nan 0.000 0.455 214 N N 0.641 119.332 118.700 -0.016 0.000 2.096 214 N HA -0.222 4.518 4.740 -0.000 0.000 0.195 214 N C 1.359 176.854 175.510 -0.024 0.000 1.017 214 N CA 2.032 55.072 53.050 -0.017 0.000 0.870 214 N CB -0.176 38.304 38.487 -0.011 0.000 1.024 214 N HN 0.519 nan 8.380 nan 0.000 0.434 215 D N -0.890 119.495 120.400 -0.024 0.000 2.350 215 D HA 0.114 4.754 4.640 -0.000 0.000 0.213 215 D C 0.600 176.872 176.300 -0.046 0.000 1.031 215 D CA 0.227 54.209 54.000 -0.029 0.000 0.861 215 D CB 0.721 41.509 40.800 -0.020 0.000 0.926 215 D HN 0.379 nan 8.370 nan 0.000 0.520 219 T N -1.005 113.611 114.554 0.103 0.000 2.864 219 T HA 0.710 5.060 4.350 -0.000 0.000 0.289 219 T C 0.885 175.626 174.700 0.069 0.000 1.082 219 T CA 0.030 62.165 62.100 0.059 0.000 1.009 219 T CB 2.527 71.408 68.868 0.021 0.000 1.234 219 T HN 0.967 nan 8.240 nan 0.000 0.526 220 G N 1.878 110.707 108.800 0.049 0.000 2.611 220 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.301 220 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.301 220 G C 0.667 175.618 174.900 0.084 0.000 1.233 220 G CA 0.855 45.989 45.100 0.056 0.000 0.993 220 G HN 1.202 nan 8.290 nan 0.000 0.553 221 D N 0.831 121.276 120.400 0.074 0.000 2.271 221 D HA -0.097 4.543 4.640 -0.000 0.000 0.207 221 D C 1.763 178.102 176.300 0.065 0.000 0.983 221 D CA 1.788 55.830 54.000 0.069 0.000 0.878 221 D CB -0.417 40.410 40.800 0.046 0.000 0.920 221 D HN 0.783 nan 8.370 nan 0.000 0.479 222 E N 0.017 120.263 120.200 0.078 0.000 2.435 222 E HA 0.110 4.460 4.350 -0.000 0.000 0.195 222 E C 0.607 177.245 176.600 0.062 0.000 1.029 222 E CA -0.135 56.304 56.400 0.066 0.000 0.865 222 E CB 0.351 30.137 29.700 0.143 0.000 0.833 222 E HN 0.406 nan 8.360 nan 0.000 0.510 223 I N 3.998 124.634 120.570 0.110 0.000 2.452 223 I HA 0.077 4.247 4.170 -0.000 0.000 0.287 223 I C -2.127 174.085 176.117 0.159 0.000 1.079 223 I CA -2.059 59.323 61.300 0.136 0.000 1.387 223 I CB 0.504 38.593 38.000 0.148 0.000 1.404 223 I HN -0.232 nan 8.210 nan 0.000 0.522 224 P HA 0.198 nan 4.420 nan 0.000 0.282 224 P C -1.330 176.059 177.300 0.149 0.000 1.274 224 P CA 0.062 63.201 63.100 0.065 0.000 0.770 224 P CB 0.374 32.095 31.700 0.036 0.000 0.867 225 H N 0.946 120.027 119.070 0.018 0.000 3.046 225 H HA 0.721 5.277 4.556 0.001 0.000 0.363 225 H C -1.123 174.214 175.328 0.015 0.000 1.203 225 H CA -1.166 54.894 56.048 0.021 0.000 1.169 225 H CB 1.311 31.085 29.762 0.020 0.000 1.851 225 H HN 0.273 nan 8.280 nan 0.000 0.546 226 V N -0.879 119.068 119.914 0.054 0.000 3.159 226 V HA 0.595 4.715 4.120 -0.000 0.000 0.308 226 V C -0.516 175.617 176.094 0.064 0.000 1.190 226 V CA -1.349 60.951 62.300 0.000 0.000 1.037 226 V CB 2.019 33.824 31.823 -0.030 0.000 1.060 226 V HN 0.875 nan 8.190 nan 0.000 0.437 227 K N 1.029 121.452 120.400 0.038 0.000 2.126 227 K HA 0.327 4.647 4.320 -0.000 0.000 0.257 227 K C 1.109 177.717 176.600 0.014 0.000 1.007 227 K CA -0.145 56.165 56.287 0.039 0.000 0.928 227 K CB 1.250 33.769 32.500 0.030 0.000 1.013 227 K HN 0.888 nan 8.250 nan 0.000 0.473 228 K N -0.210 120.199 120.400 0.015 0.000 2.280 228 K HA -0.120 4.200 4.320 -0.000 0.000 0.202 228 K C 1.253 177.845 176.600 -0.013 0.000 1.047 228 K CA 1.791 58.079 56.287 0.001 0.000 0.942 228 K CB -0.230 32.275 32.500 0.008 0.000 0.739 228 K HN 0.647 nan 8.250 nan 0.000 0.457 229 T N -1.452 113.097 114.554 -0.009 0.000 3.072 229 T HA 0.191 4.541 4.350 -0.000 0.000 0.266 229 T C 1.001 175.686 174.700 -0.026 0.000 1.127 229 T CA 0.097 62.188 62.100 -0.015 0.000 1.107 229 T CB -0.181 68.682 68.868 -0.008 0.000 0.910 229 T HN 0.346 nan 8.240 nan 0.000 0.513 230 A N 1.555 124.356 122.820 -0.032 0.000 2.498 230 A HA 0.466 4.786 4.320 -0.000 0.000 0.239 230 A C 0.778 178.327 177.584 -0.059 0.000 1.068 230 A CA -0.335 51.676 52.037 -0.043 0.000 0.766 230 A CB -0.117 18.854 19.000 -0.049 0.000 1.003 230 A HN 0.387 nan 8.150 nan 0.000 0.497 231 S N 0.105 115.773 115.700 -0.054 0.000 2.558 231 S HA 0.051 4.521 4.470 -0.000 0.000 0.287 231 S C 1.454 175.999 174.600 -0.091 0.000 1.321 231 S CA -0.093 58.070 58.200 -0.062 0.000 1.048 231 S CB -0.001 63.171 63.200 -0.045 0.000 0.844 231 S HN 0.915 nan 8.310 nan 0.000 0.512 232 L N 5.215 126.373 121.223 -0.109 0.000 2.042 232 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 232 L C 2.421 179.234 176.870 -0.095 0.000 1.076 232 L CA 2.166 56.913 54.840 -0.154 0.000 0.749 232 L CB -0.805 41.172 42.059 -0.138 0.000 0.893 232 L HN 0.828 nan 8.230 nan 0.000 0.432 233 R N -0.673 119.796 120.500 -0.053 0.000 2.083 233 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 233 R C 1.954 178.237 176.300 -0.028 0.000 1.137 233 R CA 1.982 58.067 56.100 -0.025 0.000 0.951 233 R CB -0.432 29.858 30.300 -0.016 0.000 0.851 233 R HN 0.408 nan 8.270 nan 0.000 0.434 234 D N 0.358 120.735 120.400 -0.039 0.000 2.117 234 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 234 D C 1.786 178.059 176.300 -0.044 0.000 0.987 234 D CA 1.596 55.573 54.000 -0.039 0.000 0.829 234 D CB -0.323 40.452 40.800 -0.042 0.000 0.961 234 D HN 0.451 nan 8.370 nan 0.000 0.460 235 A N 0.769 123.550 122.820 -0.065 0.000 1.902 235 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 235 A C 2.412 179.988 177.584 -0.014 0.000 1.181 235 A CA 0.923 52.922 52.037 -0.064 0.000 0.623 235 A CB -0.773 18.140 19.000 -0.145 0.000 0.818 235 A HN 0.214 nan 8.150 nan 0.000 0.443 236 L N -0.698 120.522 121.223 -0.005 0.000 2.083 236 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 236 L C 2.517 179.403 176.870 0.026 0.000 1.083 236 L CA 0.859 55.728 54.840 0.047 0.000 0.752 236 L CB -0.537 41.558 42.059 0.059 0.000 0.899 236 L HN 0.381 nan 8.230 nan 0.000 0.433 237 L N -0.312 120.913 121.223 0.003 0.000 2.083 237 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 237 L C 2.613 179.475 176.870 -0.013 0.000 1.083 237 L CA 1.173 56.009 54.840 -0.006 0.000 0.752 237 L CB -0.378 41.672 42.059 -0.015 0.000 0.899 237 L HN 0.264 nan 8.230 nan 0.000 0.433 238 E N 0.133 120.322 120.200 -0.019 0.000 2.072 238 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 238 E C 2.084 178.678 176.600 -0.009 0.000 0.985 238 E CA 1.217 57.599 56.400 -0.030 0.000 0.801 238 E CB -0.111 29.559 29.700 -0.050 0.000 0.750 238 E HN 0.180 nan 8.360 nan 0.000 0.452 239 V N 0.492 120.418 119.914 0.021 0.000 2.287 239 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 239 V C 2.344 178.442 176.094 0.006 0.000 1.053 239 V CA 2.310 64.631 62.300 0.036 0.000 1.027 239 V CB -1.075 30.799 31.823 0.085 0.000 0.646 239 V HN 0.383 nan 8.190 nan 0.000 0.447 240 T N -0.579 113.978 114.554 0.005 0.000 2.652 240 T HA -0.260 4.090 4.350 -0.000 0.000 0.267 240 T C 2.047 176.732 174.700 -0.025 0.000 1.039 240 T CA 1.887 63.981 62.100 -0.009 0.000 1.153 240 T CB -0.323 68.543 68.868 -0.004 0.000 0.863 240 T HN 0.359 nan 8.240 nan 0.000 0.428 241 R N 0.820 121.305 120.500 -0.025 0.000 2.113 241 R HA -0.136 4.204 4.340 -0.000 0.000 0.244 241 R C 1.757 178.030 176.300 -0.045 0.000 1.142 241 R CA 1.410 57.490 56.100 -0.033 0.000 0.953 241 R CB 0.038 30.318 30.300 -0.034 0.000 0.860 241 R HN 0.161 nan 8.270 nan 0.000 0.438 242 K N -0.371 119.999 120.400 -0.051 0.000 2.367 242 K HA 0.092 4.412 4.320 -0.000 0.000 0.194 242 K C 0.123 176.653 176.600 -0.117 0.000 1.027 242 K CA 0.260 56.502 56.287 -0.075 0.000 1.075 242 K CB 0.093 32.557 32.500 -0.059 0.000 0.845 242 K HN 0.292 nan 8.250 nan 0.000 0.529 243 N N 0.387 119.029 118.700 -0.097 0.000 2.741 243 N HA -0.168 4.572 4.740 -0.000 0.000 0.250 243 N C 0.019 175.418 175.510 -0.185 0.000 1.115 243 N CA 0.341 53.315 53.050 -0.126 0.000 0.724 243 N CB -1.230 37.172 38.487 -0.141 0.000 1.090 243 N HN 0.132 nan 8.380 nan 0.000 0.558 244 L N -0.985 120.153 121.223 -0.142 0.000 2.766 244 L HA 0.350 4.690 4.340 -0.000 0.000 0.242 244 L C 1.379 178.247 176.870 -0.003 0.000 1.136 244 L CA 0.326 55.083 54.840 -0.139 0.000 0.933 244 L CB 0.124 42.149 42.059 -0.058 0.000 1.241 244 L HN 0.374 nan 8.230 nan 0.000 0.522 248 V N 4.198 124.187 119.914 0.125 0.000 2.785 248 V HA 0.575 4.695 4.120 -0.000 0.000 0.300 248 V C -0.029 176.140 176.094 0.124 0.000 1.062 248 V CA -0.565 61.805 62.300 0.117 0.000 1.029 248 V CB 1.209 33.091 31.823 0.098 0.000 1.024 248 V HN 0.722 nan 8.190 nan 0.000 0.477 249 I N 4.278 124.907 120.570 0.099 0.000 2.355 249 I HA 0.594 4.764 4.170 -0.000 0.000 0.288 249 I C 0.052 176.214 176.117 0.075 0.000 0.999 249 I CA 0.163 61.513 61.300 0.083 0.000 1.163 249 I CB 1.114 39.150 38.000 0.060 0.000 1.316 249 I HN 0.920 nan 8.210 nan 0.000 0.454 250 C N 2.689 122.043 119.300 0.089 0.000 3.318 250 C HA 0.860 5.319 4.460 -0.000 0.000 0.322 250 C C -0.705 174.329 174.990 0.073 0.000 1.398 250 C CA -0.881 58.174 59.018 0.062 0.000 1.339 250 C CB 1.458 29.213 27.740 0.024 0.000 1.668 250 C HN 0.782 nan 8.230 nan 0.000 0.462 251 D N 0.162 120.592 120.400 0.050 0.000 2.451 251 D HA 0.272 4.912 4.640 -0.000 0.000 0.259 251 D C 0.463 176.793 176.300 0.051 0.000 1.201 251 D CA -0.259 53.772 54.000 0.050 0.000 1.028 251 D CB 0.256 41.078 40.800 0.035 0.000 1.095 251 D HN 0.552 nan 8.370 nan 0.000 0.539 252 D N -1.015 119.417 120.400 0.053 0.000 2.263 252 D HA -0.072 4.568 4.640 -0.000 0.000 0.208 252 D C 0.148 176.467 176.300 0.032 0.000 0.971 252 D CA 0.767 54.799 54.000 0.054 0.000 0.867 252 D CB -0.131 40.698 40.800 0.049 0.000 0.929 252 D HN 0.268 nan 8.370 nan 0.000 0.492 257 E N 2.757 122.980 120.200 0.039 0.000 2.364 257 E HA 0.447 4.797 4.350 -0.000 0.000 0.203 257 E C 0.682 177.308 176.600 0.043 0.000 0.888 257 E CA 0.162 56.585 56.400 0.037 0.000 0.989 257 E CB 1.458 31.179 29.700 0.035 0.000 0.985 257 E HN 0.775 nan 8.360 nan 0.000 0.499 258 G N 0.832 109.664 108.800 0.053 0.000 2.489 258 G HA2 0.513 4.473 3.960 -0.000 0.000 0.305 258 G HA3 0.513 4.473 3.960 -0.000 0.000 0.305 258 G C -1.691 173.259 174.900 0.083 0.000 1.311 258 G CA -0.740 44.400 45.100 0.066 0.000 0.813 258 G HN 0.107 nan 8.290 nan 0.000 0.480 259 I N -3.335 117.300 120.570 0.107 0.000 2.994 259 I HA 0.928 5.098 4.170 -0.000 0.000 0.306 259 I C -1.931 174.317 176.117 0.218 0.000 1.195 259 I CA -1.354 60.023 61.300 0.129 0.000 1.001 259 I CB 2.808 40.855 38.000 0.078 0.000 1.244 259 I HN 0.555 nan 8.210 nan 0.000 0.437 260 F N 2.784 122.750 119.950 0.027 0.000 2.607 260 F HA 0.617 5.145 4.527 0.000 0.000 0.322 260 F C -0.412 175.403 175.800 0.025 0.000 1.176 260 F CA 0.031 58.047 58.000 0.026 0.000 0.977 260 F CB 1.889 40.905 39.000 0.026 0.000 1.242 260 F HN 0.850 nan 8.300 nan 0.000 0.465 261 T N 0.898 115.159 114.554 -0.489 0.000 2.949 261 T HA 0.329 4.679 4.350 -0.000 0.000 0.287 261 T C 0.571 174.979 174.700 -0.486 0.000 1.034 261 T CA -0.604 61.300 62.100 -0.326 0.000 1.018 261 T CB 1.557 70.305 68.868 -0.200 0.000 1.135 261 T HN 0.458 nan 8.240 nan 0.000 0.532 262 D N 1.118 121.387 120.400 -0.219 0.000 2.123 262 D HA -0.018 4.622 4.640 -0.000 0.000 0.196 262 D C 2.300 178.484 176.300 -0.194 0.000 0.992 262 D CA 1.867 55.771 54.000 -0.159 0.000 0.833 262 D CB -0.904 39.855 40.800 -0.069 0.000 0.954 262 D HN 0.822 nan 8.370 nan 0.000 0.455 263 G N 1.009 109.698 108.800 -0.184 0.000 2.440 263 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.218 263 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.218 263 G C 1.298 176.085 174.900 -0.189 0.000 1.154 263 G CA 0.898 45.906 45.100 -0.153 0.000 0.767 263 G HN 0.171 nan 8.290 nan 0.000 0.552 264 D N 0.008 120.199 120.400 -0.348 0.000 2.178 264 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 264 D C 2.353 178.499 176.300 -0.256 0.000 0.980 264 D CA 0.542 54.307 54.000 -0.392 0.000 0.842 264 D CB -0.128 40.217 40.800 -0.758 0.000 0.948 264 D HN 0.286 nan 8.370 nan 0.000 0.472 265 L N 1.066 122.123 121.223 -0.278 0.000 2.056 265 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 265 L C 2.340 179.307 176.870 0.161 0.000 1.078 265 L CA 1.468 56.397 54.840 0.148 0.000 0.749 265 L CB -0.405 41.766 42.059 0.187 0.000 0.901 265 L HN -0.170 nan 8.230 nan 0.000 0.433 266 R N -0.503 120.003 120.500 0.009 0.000 2.080 266 R HA -0.199 4.141 4.340 -0.000 0.000 0.236 266 R C 2.424 178.783 176.300 0.097 0.000 1.137 266 R CA 1.888 57.983 56.100 -0.008 0.000 0.943 266 R CB -0.253 30.008 30.300 -0.065 0.000 0.846 266 R HN 0.303 nan 8.270 nan 0.000 0.431 267 R N -0.179 120.357 120.500 0.059 0.000 2.117 267 R HA -0.118 4.222 4.340 -0.000 0.000 0.243 267 R C 2.269 178.651 176.300 0.136 0.000 1.143 267 R CA 1.639 57.786 56.100 0.078 0.000 0.968 267 R CB -0.396 29.925 30.300 0.035 0.000 0.863 267 R HN 0.132 nan 8.270 nan 0.000 0.444 268 V N 0.312 120.340 119.914 0.191 0.000 2.469 268 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 268 V C 1.708 177.907 176.094 0.175 0.000 1.064 268 V CA 1.538 63.956 62.300 0.197 0.000 1.066 268 V CB -0.539 31.439 31.823 0.258 0.000 0.667 268 V HN 0.204 nan 8.190 nan 0.000 0.461 269 F N 1.236 121.216 119.950 0.050 0.000 2.529 269 F HA -0.081 4.445 4.527 -0.001 0.000 0.297 269 F C 1.503 177.319 175.800 0.026 0.000 1.114 269 F CA 0.289 58.310 58.000 0.036 0.000 1.467 269 F CB -0.698 38.319 39.000 0.030 0.000 1.096 269 F HN 0.468 nan 8.300 nan 0.000 0.586 278 L N 1.347 122.542 121.223 -0.047 0.000 2.256 278 L HA 0.601 4.941 4.340 -0.000 0.000 0.261 278 L C 0.855 177.688 176.870 -0.063 0.000 1.022 278 L CA -0.735 54.075 54.840 -0.050 0.000 0.828 278 L CB 1.376 43.403 42.059 -0.053 0.000 1.374 278 L HN 0.645 nan 8.230 nan 0.000 0.436 279 S N -0.548 115.115 115.700 -0.062 0.000 2.646 279 S HA 0.325 4.795 4.470 -0.000 0.000 0.276 279 S C 1.037 175.570 174.600 -0.110 0.000 1.222 279 S CA -0.338 57.819 58.200 -0.073 0.000 1.014 279 S CB 0.770 63.940 63.200 -0.050 0.000 0.991 279 S HN 0.492 nan 8.310 nan 0.000 0.533 280 I N 1.969 122.457 120.570 -0.137 0.000 2.454 280 I HA -0.003 4.167 4.170 -0.000 0.000 0.254 280 I C 2.364 178.403 176.117 -0.131 0.000 1.156 280 I CA 1.586 62.760 61.300 -0.211 0.000 1.433 280 I CB -1.177 36.699 38.000 -0.207 0.000 1.082 280 I HN 0.881 nan 8.210 nan 0.000 0.432 281 A N -0.206 122.573 122.820 -0.068 0.000 1.933 281 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 281 A C 1.980 179.553 177.584 -0.018 0.000 1.175 281 A CA 1.950 53.970 52.037 -0.028 0.000 0.628 281 A CB -0.802 18.189 19.000 -0.016 0.000 0.814 281 A HN 0.468 nan 8.150 nan 0.000 0.444 282 D N -0.542 119.839 120.400 -0.033 0.000 2.263 282 D HA -0.031 4.609 4.640 -0.000 0.000 0.208 282 D C 1.141 177.443 176.300 0.004 0.000 0.971 282 D CA 1.526 55.516 54.000 -0.017 0.000 0.867 282 D CB -0.203 40.580 40.800 -0.027 0.000 0.929 282 D HN 0.472 nan 8.370 nan 0.000 0.492 286 P HA 0.516 nan 4.420 nan 0.000 0.275 286 P C 1.033 178.356 177.300 0.040 0.000 1.227 286 P CA 0.948 64.077 63.100 0.048 0.000 0.781 286 P CB 0.776 32.499 31.700 0.038 0.000 0.906 287 G N 1.750 110.572 108.800 0.037 0.000 2.536 287 G HA2 0.248 4.208 3.960 -0.000 0.000 0.277 287 G HA3 0.248 4.208 3.960 -0.000 0.000 0.277 287 G C 0.076 174.996 174.900 0.034 0.000 1.155 287 G CA 0.459 45.578 45.100 0.032 0.000 0.960 287 G HN 1.307 nan 8.290 nan 0.000 0.544 288 G N -1.758 107.059 108.800 0.028 0.000 2.402 288 G HA2 0.430 4.390 3.960 -0.000 0.000 0.666 288 G HA3 0.430 4.390 3.960 -0.000 0.000 0.666 288 G C -0.369 174.541 174.900 0.017 0.000 1.402 288 G CA -0.112 45.003 45.100 0.026 0.000 0.920 288 G HN 1.334 nan 8.290 nan 0.000 0.651 289 I N 1.339 121.916 120.570 0.012 0.000 2.696 289 I HA 0.476 4.646 4.170 -0.000 0.000 0.284 289 I C 1.075 177.196 176.117 0.006 0.000 1.129 289 I CA 0.028 61.332 61.300 0.006 0.000 1.410 289 I CB 1.008 39.008 38.000 0.000 0.000 1.399 289 I HN 0.846 nan 8.210 nan 0.000 0.579 290 R N 4.445 124.947 120.500 0.004 0.000 2.733 290 R HA 0.786 5.126 4.340 -0.000 0.000 0.272 290 R C -1.767 174.533 176.300 -0.000 0.000 1.029 290 R CA -0.808 55.293 56.100 0.002 0.000 0.888 290 R CB 1.762 32.064 30.300 0.004 0.000 1.251 290 R HN 0.370 nan 8.270 nan 0.000 0.464 291 V N -1.961 117.952 119.914 -0.002 0.000 3.102 291 V HA 0.654 4.774 4.120 -0.000 0.000 0.312 291 V C -0.162 175.930 176.094 -0.003 0.000 1.135 291 V CA -1.408 60.890 62.300 -0.003 0.000 1.022 291 V CB 2.018 33.837 31.823 -0.005 0.000 1.056 291 V HN 0.784 nan 8.190 nan 0.000 0.436 292 R N 2.251 122.750 120.500 -0.002 0.000 2.679 292 R HA 0.356 4.696 4.340 -0.000 0.000 0.269 292 R C -1.510 174.787 176.300 -0.004 0.000 1.076 292 R CA -0.985 55.115 56.100 -0.001 0.000 1.160 292 R CB 0.960 31.261 30.300 0.002 0.000 1.054 292 R HN 0.693 nan 8.270 nan 0.000 0.507 293 P HA -0.068 nan 4.420 nan 0.000 0.222 293 P C 0.835 178.133 177.300 -0.005 0.000 1.153 293 P CA 1.102 64.198 63.100 -0.007 0.000 0.798 293 P CB 0.206 31.903 31.700 -0.006 0.000 0.796 294 G N 0.741 109.540 108.800 -0.002 0.000 2.920 294 G HA2 0.069 4.029 3.960 -0.000 0.000 0.208 294 G HA3 0.069 4.029 3.960 -0.000 0.000 0.208 294 G C 0.918 175.816 174.900 -0.003 0.000 1.159 294 G CA -0.223 44.876 45.100 -0.002 0.000 0.784 294 G HN 0.395 nan 8.290 nan 0.000 0.535 295 I N -1.188 119.380 120.570 -0.003 0.000 2.882 295 I HA 0.444 4.614 4.170 -0.000 0.000 0.286 295 I C 0.099 176.213 176.117 -0.006 0.000 1.139 295 I CA -0.816 60.481 61.300 -0.004 0.000 1.379 295 I CB 0.798 38.796 38.000 -0.004 0.000 1.410 295 I HN -0.230 nan 8.210 nan 0.000 0.594 296 L N 4.546 125.766 121.223 -0.005 0.000 2.418 296 L HA 0.312 4.652 4.340 -0.000 0.000 0.265 296 L C 1.747 178.613 176.870 -0.008 0.000 1.143 296 L CA -0.141 54.695 54.840 -0.006 0.000 0.809 296 L CB 1.126 43.182 42.059 -0.005 0.000 1.124 296 L HN 0.953 nan 8.230 nan 0.000 0.456 297 A N 2.405 125.221 122.820 -0.008 0.000 1.903 297 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 297 A C 2.137 179.715 177.584 -0.010 0.000 1.191 297 A CA 2.222 54.253 52.037 -0.009 0.000 0.638 297 A CB -0.692 18.304 19.000 -0.007 0.000 0.823 297 A HN 0.635 nan 8.150 nan 0.000 0.451 298 V N 0.020 119.930 119.914 -0.008 0.000 2.407 298 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 298 V C 2.237 178.325 176.094 -0.010 0.000 1.055 298 V CA 2.750 65.045 62.300 -0.008 0.000 1.049 298 V CB -0.585 31.234 31.823 -0.006 0.000 0.662 298 V HN 0.743 nan 8.190 nan 0.000 0.455 299 E N 0.193 120.388 120.200 -0.009 0.000 2.072 299 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 299 E C 2.315 178.908 176.600 -0.012 0.000 0.985 299 E CA 1.226 57.620 56.400 -0.009 0.000 0.801 299 E CB -0.406 29.290 29.700 -0.007 0.000 0.750 299 E HN 0.684 nan 8.360 nan 0.000 0.452 300 A N 1.280 124.092 122.820 -0.013 0.000 1.902 300 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 300 A C 2.188 179.757 177.584 -0.025 0.000 1.181 300 A CA 1.104 53.131 52.037 -0.018 0.000 0.623 300 A CB -0.589 18.401 19.000 -0.017 0.000 0.818 300 A HN 0.227 nan 8.150 nan 0.000 0.443 301 L N 0.372 121.580 121.223 -0.025 0.000 2.046 301 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 301 L C 2.046 178.901 176.870 -0.026 0.000 1.077 301 L CA 2.063 56.884 54.840 -0.031 0.000 0.747 301 L CB -0.682 41.362 42.059 -0.025 0.000 0.896 301 L HN 0.370 nan 8.230 nan 0.000 0.432 302 N N -0.283 118.407 118.700 -0.017 0.000 2.058 302 N HA -0.145 4.595 4.740 -0.000 0.000 0.191 302 N C 1.044 176.547 175.510 -0.012 0.000 1.037 302 N CA 0.913 53.955 53.050 -0.012 0.000 0.848 302 N CB -0.419 38.062 38.487 -0.009 0.000 1.021 302 N HN 0.217 nan 8.380 nan 0.000 0.422 306 S N 0.329 116.038 115.700 0.016 0.000 2.419 306 S HA -0.038 4.432 4.470 -0.000 0.000 0.233 306 S C 1.431 176.044 174.600 0.021 0.000 1.016 306 S CA 0.975 59.182 58.200 0.011 0.000 0.974 306 S CB -0.107 63.093 63.200 0.000 0.000 0.786 306 S HN 0.340 nan 8.310 nan 0.000 0.492 307 R N -0.035 120.483 120.500 0.030 0.000 2.317 307 R HA 0.192 4.532 4.340 -0.000 0.000 0.208 307 R C -0.090 176.272 176.300 0.103 0.000 0.914 307 R CA 0.359 56.483 56.100 0.040 0.000 1.060 307 R CB -1.394 28.914 30.300 0.014 0.000 1.015 307 R HN 0.651 nan 8.270 nan 0.000 0.498 308 H N 0.372 119.417 119.070 -0.042 0.000 2.756 308 H HA -0.150 4.406 4.556 0.000 0.000 0.315 308 H C -0.423 174.871 175.328 -0.057 0.000 1.210 308 H CA 0.542 56.562 56.048 -0.047 0.000 1.150 308 H CB -1.537 28.202 29.762 -0.038 0.000 1.463 308 H HN 0.426 nan 8.280 nan 0.000 0.427 309 I N -3.440 117.076 120.570 -0.089 0.000 3.002 309 I HA 0.626 4.796 4.170 -0.000 0.000 0.310 309 I C 0.995 176.997 176.117 -0.191 0.000 1.087 309 I CA -0.181 61.035 61.300 -0.139 0.000 1.017 309 I CB 2.498 40.448 38.000 -0.083 0.000 1.226 309 I HN 0.119 nan 8.210 nan 0.000 0.443 310 T N -1.598 112.815 114.554 -0.235 0.000 3.043 310 T HA 0.392 4.742 4.350 -0.000 0.000 0.272 310 T C 0.431 174.804 174.700 -0.546 0.000 0.990 310 T CA -0.203 61.661 62.100 -0.393 0.000 0.897 310 T CB -0.097 68.535 68.868 -0.392 0.000 1.111 310 T HN 0.573 nan 8.240 nan 0.000 0.529 311 S N -0.199 115.345 115.700 -0.259 0.000 2.556 311 S HA 0.825 5.295 4.470 -0.000 0.000 0.271 311 S C -1.377 173.190 174.600 -0.054 0.000 1.135 311 S CA -0.615 57.514 58.200 -0.119 0.000 0.858 311 S CB 2.429 65.654 63.200 0.042 0.000 1.114 311 S HN 0.291 nan 8.310 nan 0.000 0.468 315 A N 2.539 125.339 122.820 -0.034 0.000 2.572 315 A HA 0.863 5.183 4.320 -0.000 0.000 0.295 315 A C -1.631 175.948 177.584 -0.010 0.000 1.072 315 A CA -0.463 51.548 52.037 -0.042 0.000 0.691 315 A CB 2.010 20.997 19.000 -0.020 0.000 1.291 315 A HN 0.840 nan 8.150 nan 0.000 0.404 316 D N 0.903 121.312 120.400 0.014 0.000 2.473 316 D HA 0.499 5.139 4.640 -0.000 0.000 0.226 316 D C 1.120 177.464 176.300 0.073 0.000 1.089 316 D CA 1.393 55.425 54.000 0.053 0.000 0.883 316 D CB 0.331 41.186 40.800 0.092 0.000 1.029 316 D HN 1.491 nan 8.370 nan 0.000 0.517 317 G N 4.752 113.578 108.800 0.045 0.000 2.565 317 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.295 317 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.295 317 G C 0.612 175.540 174.900 0.046 0.000 1.165 317 G CA 0.332 45.458 45.100 0.042 0.000 0.977 317 G HN 0.517 nan 8.290 nan 0.000 0.546 318 D N 0.877 121.313 120.400 0.060 0.000 2.340 318 D HA 0.259 4.899 4.640 -0.000 0.000 0.217 318 D C 0.532 176.892 176.300 0.099 0.000 1.081 318 D CA 0.238 54.274 54.000 0.059 0.000 0.842 318 D CB 0.037 40.865 40.800 0.046 0.000 0.934 318 D HN 0.473 nan 8.370 nan 0.000 0.511 319 H N 0.967 120.034 119.070 -0.006 0.000 2.705 319 H HA 0.306 4.861 4.556 -0.001 0.000 0.291 319 H C -0.533 174.786 175.328 -0.015 0.000 1.085 319 H CA -0.833 55.208 56.048 -0.013 0.000 1.357 319 H CB 0.092 29.847 29.762 -0.012 0.000 1.419 319 H HN -0.117 nan 8.280 nan 0.000 0.462 320 L N 5.773 126.825 121.223 -0.285 0.000 2.462 320 L HA 0.088 4.428 4.340 -0.000 0.000 0.272 320 L C -0.124 176.470 176.870 -0.460 0.000 1.166 320 L CA 0.548 55.217 54.840 -0.285 0.000 0.880 320 L CB 0.238 42.193 42.059 -0.173 0.000 1.142 320 L HN 0.889 nan 8.230 nan 0.000 0.473 321 L N 4.471 125.526 121.223 -0.280 0.000 2.642 321 L HA 0.544 4.883 4.340 -0.000 0.000 0.233 321 L C 0.867 177.677 176.870 -0.101 0.000 1.077 321 L CA 0.309 55.021 54.840 -0.214 0.000 0.879 321 L CB 0.114 42.088 42.059 -0.142 0.000 1.151 321 L HN 0.816 nan 8.230 nan 0.000 0.495 322 G N -0.644 108.118 108.800 -0.063 0.000 2.349 322 G HA2 0.460 4.420 3.960 -0.000 0.000 0.294 322 G HA3 0.460 4.420 3.960 -0.000 0.000 0.294 322 G C -2.088 172.829 174.900 0.029 0.000 1.380 322 G CA -0.456 44.643 45.100 -0.001 0.000 0.811 322 G HN -0.313 nan 8.290 nan 0.000 0.519 323 V N 0.079 120.045 119.914 0.088 0.000 2.709 323 V HA 0.743 4.863 4.120 -0.000 0.000 0.308 323 V C -0.874 175.323 176.094 0.171 0.000 1.062 323 V CA -0.742 61.623 62.300 0.109 0.000 0.901 323 V CB 1.730 33.620 31.823 0.112 0.000 1.003 323 V HN 0.897 nan 8.190 nan 0.000 0.425 324 L N 3.577 124.880 121.223 0.132 0.000 2.346 324 L HA 0.714 5.054 4.340 -0.000 0.000 0.276 324 L C -0.580 176.389 176.870 0.165 0.000 1.006 324 L CA 0.128 55.053 54.840 0.142 0.000 0.817 324 L CB 1.672 43.763 42.059 0.054 0.000 1.272 324 L HN 0.822 nan 8.230 nan 0.000 0.421 328 D N 1.629 122.195 120.400 0.275 0.000 2.182 328 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 328 D C 1.676 178.024 176.300 0.080 0.000 0.986 328 D CA 1.071 55.160 54.000 0.148 0.000 0.847 328 D CB 0.141 41.004 40.800 0.104 0.000 0.942 328 D HN 0.415 nan 8.370 nan 0.000 0.467 329 L N 0.179 121.442 121.223 0.066 0.000 2.551 329 L HA 0.043 4.383 4.340 -0.000 0.000 0.228 329 L C 1.074 177.964 176.870 0.035 0.000 1.153 329 L CA -0.114 54.744 54.840 0.029 0.000 0.851 329 L CB -0.319 41.742 42.059 0.002 0.000 0.959 329 L HN 0.062 nan 8.230 nan 0.000 0.451 330 L N 0.000 121.261 121.223 0.064 0.000 2.949 330 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 330 L CA 0.000 54.878 54.840 0.063 0.000 0.813 330 L CB 0.000 42.089 42.059 0.051 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502