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 3hd7_1_F DATA FIRST_RESID 188 DATA SEQUENCE SKQALSEIET RHSEIIKLEN SIRELHDMFM DMAMLVESQG EMIDRIEYNV DATA SEQUENCE EHAVDYVERA VSDTKKAVKY QSKARRKKIM IIICCVILGI IIASTIGGI 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 188 S HA 0.000 nan 4.470 nan 0.000 0.327 188 S C 0.000 174.598 174.600 -0.003 0.000 1.055 188 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 188 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 189 K N -0.074 120.324 120.400 -0.003 0.000 2.474 189 K HA 0.285 4.605 4.320 -0.000 0.000 0.202 189 K C 1.533 178.131 176.600 -0.003 0.000 1.248 189 K CA 0.072 56.357 56.287 -0.004 0.000 0.946 189 K CB -0.198 32.300 32.500 -0.004 0.000 1.102 189 K HN 0.310 nan 8.250 nan 0.000 0.541 190 Q N 2.029 121.828 119.800 -0.001 0.000 2.062 190 Q HA 0.155 4.495 4.340 -0.000 0.000 0.196 190 Q C 2.050 178.051 176.000 0.001 0.000 0.967 190 Q CA 2.029 57.832 55.803 -0.000 0.000 0.832 190 Q CB -0.306 28.433 28.738 0.000 0.000 0.899 190 Q HN 0.379 nan 8.270 nan 0.000 0.442 191 A N 0.524 123.344 122.820 0.001 0.000 2.019 191 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 191 A C 2.102 179.687 177.584 0.002 0.000 1.164 191 A CA 1.281 53.319 52.037 0.002 0.000 0.644 191 A CB -0.735 18.266 19.000 0.002 0.000 0.805 191 A HN 0.504 nan 8.150 nan 0.000 0.449 192 L N -1.111 120.111 121.223 -0.001 0.000 2.095 192 L HA -0.074 4.266 4.340 -0.000 0.000 0.204 192 L C 2.713 179.581 176.870 -0.005 0.000 1.080 192 L CA 1.506 56.344 54.840 -0.004 0.000 0.759 192 L CB -0.217 41.837 42.059 -0.009 0.000 0.914 192 L HN 0.414 nan 8.230 nan 0.000 0.439 193 S N -0.074 115.624 115.700 -0.003 0.000 2.399 193 S HA -0.235 4.235 4.470 -0.000 0.000 0.231 193 S C 1.720 176.322 174.600 0.003 0.000 1.022 193 S CA 1.632 59.830 58.200 -0.002 0.000 0.983 193 S CB -0.225 62.974 63.200 -0.001 0.000 0.803 193 S HN 0.734 nan 8.310 nan 0.000 0.480 194 E N -0.193 120.011 120.200 0.006 0.000 2.385 194 E HA 0.090 4.440 4.350 -0.000 0.000 0.194 194 E C 1.889 178.500 176.600 0.019 0.000 1.013 194 E CA 0.382 56.789 56.400 0.011 0.000 0.866 194 E CB -0.212 29.494 29.700 0.009 0.000 0.832 194 E HN 0.526 nan 8.360 nan 0.000 0.500 195 I N 1.505 122.086 120.570 0.019 0.000 2.400 195 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 195 I C 2.559 178.704 176.117 0.046 0.000 1.109 195 I CA 0.936 62.255 61.300 0.033 0.000 1.425 195 I CB -0.068 37.947 38.000 0.025 0.000 1.094 195 I HN 0.181 nan 8.210 nan 0.000 0.425 196 E N 0.472 120.681 120.200 0.014 0.000 2.333 196 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 196 E C 1.654 178.274 176.600 0.032 0.000 1.007 196 E CA 1.244 57.642 56.400 -0.005 0.000 0.845 196 E CB 0.199 29.879 29.700 -0.033 0.000 0.766 196 E HN 0.409 nan 8.360 nan 0.000 0.507 197 T N -0.317 114.259 114.554 0.037 0.000 3.010 197 T HA 0.064 4.414 4.350 -0.000 0.000 0.252 197 T C 1.728 176.460 174.700 0.052 0.000 1.047 197 T CA 0.184 62.308 62.100 0.039 0.000 1.140 197 T CB 0.032 68.914 68.868 0.024 0.000 0.885 197 T HN 0.108 nan 8.240 nan 0.000 0.464 198 R N 0.507 121.041 120.500 0.056 0.000 2.070 198 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 198 R C 2.507 178.852 176.300 0.076 0.000 1.138 198 R CA 1.448 57.579 56.100 0.051 0.000 0.936 198 R CB -0.625 29.700 30.300 0.042 0.000 0.839 198 R HN 0.401 nan 8.270 nan 0.000 0.429 199 H N 0.633 119.702 119.070 -0.001 0.000 2.357 199 H HA -0.137 4.419 4.556 -0.000 0.000 0.296 199 H C 2.052 177.380 175.328 -0.001 0.000 1.108 199 H CA 2.120 58.167 56.048 -0.002 0.000 1.273 199 H CB -0.208 29.553 29.762 -0.002 0.000 1.367 199 H HN 0.115 nan 8.280 nan 0.000 0.498 200 S N -0.185 115.676 115.700 0.268 0.000 2.359 200 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 200 S C 2.053 176.702 174.600 0.082 0.000 1.035 200 S CA 1.654 59.960 58.200 0.178 0.000 1.018 200 S CB -0.122 63.134 63.200 0.094 0.000 0.876 200 S HN 0.600 nan 8.310 nan 0.000 0.448 201 E N -0.052 120.177 120.200 0.048 0.000 2.170 201 E HA 0.061 4.411 4.350 -0.000 0.000 0.191 201 E C 2.052 178.646 176.600 -0.010 0.000 0.981 201 E CA 0.612 57.022 56.400 0.017 0.000 0.830 201 E CB -0.136 29.574 29.700 0.015 0.000 0.775 201 E HN 0.560 nan 8.360 nan 0.000 0.470 202 I N 1.088 121.637 120.570 -0.036 0.000 2.361 202 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 202 I C 2.200 178.261 176.117 -0.094 0.000 1.133 202 I CA 1.052 62.307 61.300 -0.075 0.000 1.413 202 I CB -0.037 37.892 38.000 -0.118 0.000 1.073 202 I HN 0.119 nan 8.210 nan 0.000 0.424 203 I N 0.180 120.690 120.570 -0.102 0.000 2.584 203 I HA -0.187 3.983 4.170 -0.000 0.000 0.255 203 I C 2.252 178.353 176.117 -0.026 0.000 1.145 203 I CA 0.797 62.052 61.300 -0.075 0.000 1.462 203 I CB -0.179 37.784 38.000 -0.061 0.000 1.102 203 I HN 0.096 nan 8.210 nan 0.000 0.433 204 K N 0.464 120.859 120.400 -0.008 0.000 2.211 204 K HA -0.213 4.107 4.320 -0.000 0.000 0.204 204 K C 1.991 178.590 176.600 -0.002 0.000 1.047 204 K CA 1.232 57.521 56.287 0.003 0.000 0.935 204 K CB -0.119 32.387 32.500 0.010 0.000 0.728 204 K HN 0.158 nan 8.250 nan 0.000 0.452 205 L N 1.458 122.674 121.223 -0.012 0.000 2.068 205 L HA -0.107 4.233 4.340 -0.000 0.000 0.204 205 L C 2.322 179.184 176.870 -0.013 0.000 1.076 205 L CA 1.670 56.503 54.840 -0.011 0.000 0.753 205 L CB -0.357 41.691 42.059 -0.018 0.000 0.910 205 L HN 0.145 nan 8.230 nan 0.000 0.439 206 E N -0.571 119.613 120.200 -0.026 0.000 2.038 206 E HA -0.278 4.072 4.350 -0.000 0.000 0.195 206 E C 1.753 178.346 176.600 -0.013 0.000 1.000 206 E CA 1.569 57.952 56.400 -0.029 0.000 0.803 206 E CB -0.082 29.591 29.700 -0.045 0.000 0.750 206 E HN 0.498 nan 8.360 nan 0.000 0.448 207 N N 0.092 118.788 118.700 -0.008 0.000 2.364 207 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 207 N C 1.565 177.084 175.510 0.016 0.000 1.022 207 N CA 1.090 54.143 53.050 0.005 0.000 0.883 207 N CB -0.241 38.250 38.487 0.007 0.000 0.965 207 N HN 0.034 nan 8.380 nan 0.000 0.438 208 S N -0.646 115.063 115.700 0.015 0.000 2.524 208 S HA 0.268 4.738 4.470 -0.000 0.000 0.216 208 S C 1.612 176.234 174.600 0.037 0.000 0.987 208 S CA -0.196 58.019 58.200 0.026 0.000 0.909 208 S CB 0.138 63.351 63.200 0.021 0.000 0.781 208 S HN 0.177 nan 8.310 nan 0.000 0.521 209 I N 0.529 121.117 120.570 0.029 0.000 2.628 209 I HA 0.052 4.222 4.170 -0.000 0.000 0.255 209 I C 2.564 178.723 176.117 0.070 0.000 1.119 209 I CA 0.318 61.642 61.300 0.040 0.000 1.448 209 I CB -0.152 37.853 38.000 0.009 0.000 1.133 209 I HN 0.183 nan 8.210 nan 0.000 0.438 210 R N 0.766 121.294 120.500 0.048 0.000 2.103 210 R HA -0.259 4.081 4.340 -0.000 0.000 0.242 210 R C 2.125 178.503 176.300 0.129 0.000 1.142 210 R CA 1.845 57.990 56.100 0.075 0.000 0.960 210 R CB -0.375 29.945 30.300 0.033 0.000 0.858 210 R HN 0.412 nan 8.270 nan 0.000 0.439 211 E N 0.712 120.965 120.200 0.089 0.000 2.085 211 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 211 E C 1.830 178.496 176.600 0.111 0.000 0.994 211 E CA 1.067 57.517 56.400 0.083 0.000 0.801 211 E CB 0.002 29.736 29.700 0.056 0.000 0.743 211 E HN 0.142 nan 8.360 nan 0.000 0.453 212 L N 0.789 122.095 121.223 0.139 0.000 2.217 212 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 212 L C 2.256 179.310 176.870 0.307 0.000 1.107 212 L CA 1.674 56.638 54.840 0.206 0.000 0.783 212 L CB -0.506 41.671 42.059 0.197 0.000 0.919 212 L HN 0.300 nan 8.230 nan 0.000 0.442 213 H N -0.867 118.285 119.070 0.137 0.000 2.389 213 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 213 H C 1.220 176.635 175.328 0.145 0.000 1.081 213 H CA 1.722 57.843 56.048 0.122 0.000 1.345 213 H CB 0.320 30.110 29.762 0.047 0.000 1.393 213 H HN 0.356 nan 8.280 nan 0.000 0.520 214 D N 0.579 121.027 120.400 0.081 0.000 2.144 214 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 214 D C 2.413 178.705 176.300 -0.015 0.000 0.978 214 D CA 0.623 54.623 54.000 -0.000 0.000 0.833 214 D CB -0.136 40.696 40.800 0.054 0.000 0.961 214 D HN 0.358 nan 8.370 nan 0.000 0.470 215 M N -0.452 119.164 119.600 0.026 0.000 2.144 215 M HA -0.135 4.345 4.480 -0.000 0.000 0.260 215 M C 1.913 178.116 176.300 -0.160 0.000 1.067 215 M CA 1.174 56.436 55.300 -0.063 0.000 1.095 215 M CB -0.907 31.653 32.600 -0.067 0.000 1.365 215 M HN 0.039 nan 8.290 nan 0.000 0.406 216 F N -0.501 119.393 119.950 -0.094 0.000 2.317 216 F HA -0.004 4.523 4.527 0.000 0.000 0.293 216 F C 2.428 178.144 175.800 -0.140 0.000 1.085 216 F CA 0.675 58.614 58.000 -0.102 0.000 1.390 216 F CB -0.364 38.581 39.000 -0.092 0.000 1.077 216 F HN -0.012 nan 8.300 nan 0.000 0.517 217 M N 0.036 119.601 119.600 -0.058 0.000 2.099 217 M HA -0.180 4.300 4.480 -0.000 0.000 0.262 217 M C 1.580 177.843 176.300 -0.062 0.000 1.067 217 M CA 1.585 56.812 55.300 -0.122 0.000 1.124 217 M CB -1.133 31.309 32.600 -0.263 0.000 1.353 217 M HN 0.015 nan 8.290 nan 0.000 0.410 218 D N -0.305 120.059 120.400 -0.061 0.000 2.264 218 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 218 D C 1.830 178.098 176.300 -0.054 0.000 0.966 218 D CA 0.781 54.753 54.000 -0.047 0.000 0.864 218 D CB -0.254 40.520 40.800 -0.043 0.000 0.933 218 D HN 0.210 nan 8.370 nan 0.000 0.499 219 M N 1.103 120.659 119.600 -0.073 0.000 2.077 219 M HA -0.012 4.468 4.480 -0.000 0.000 0.261 219 M C 1.898 178.171 176.300 -0.044 0.000 1.070 219 M CA 1.434 56.683 55.300 -0.085 0.000 1.125 219 M CB -0.585 31.923 32.600 -0.153 0.000 1.339 219 M HN -0.044 nan 8.290 nan 0.000 0.409 220 A N -0.254 122.555 122.820 -0.020 0.000 2.067 220 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 220 A C 2.314 179.891 177.584 -0.011 0.000 1.158 220 A CA 1.708 53.742 52.037 -0.004 0.000 0.661 220 A CB -0.934 18.073 19.000 0.012 0.000 0.801 220 A HN 0.721 nan 8.150 nan 0.000 0.452 221 M N -1.004 118.585 119.600 -0.017 0.000 2.077 221 M HA -0.110 4.370 4.480 -0.000 0.000 0.261 221 M C 1.532 177.822 176.300 -0.016 0.000 1.070 221 M CA 1.745 57.036 55.300 -0.015 0.000 1.125 221 M CB -0.156 32.433 32.600 -0.018 0.000 1.339 221 M HN 0.299 nan 8.290 nan 0.000 0.409 222 L N -0.242 120.968 121.223 -0.022 0.000 2.156 222 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 222 L C 2.319 179.178 176.870 -0.019 0.000 1.095 222 L CA 0.971 55.798 54.840 -0.022 0.000 0.770 222 L CB -1.067 40.975 42.059 -0.028 0.000 0.914 222 L HN 0.171 nan 8.230 nan 0.000 0.439 223 V N -0.607 119.296 119.914 -0.019 0.000 2.427 223 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 223 V C 2.552 178.640 176.094 -0.009 0.000 1.051 223 V CA 1.654 63.945 62.300 -0.015 0.000 1.048 223 V CB -0.319 31.496 31.823 -0.013 0.000 0.666 223 V HN 0.517 nan 8.190 nan 0.000 0.456 224 E N -0.194 120.002 120.200 -0.008 0.000 2.072 224 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 224 E C 2.434 179.029 176.600 -0.008 0.000 0.985 224 E CA 1.325 57.722 56.400 -0.006 0.000 0.801 224 E CB -0.151 29.546 29.700 -0.004 0.000 0.750 224 E HN 0.540 nan 8.360 nan 0.000 0.452 225 S N 0.104 115.799 115.700 -0.010 0.000 2.383 225 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 225 S C 1.884 176.478 174.600 -0.011 0.000 1.030 225 S CA 1.615 59.809 58.200 -0.011 0.000 1.002 225 S CB -0.138 63.055 63.200 -0.012 0.000 0.829 225 S HN 0.328 nan 8.310 nan 0.000 0.467 226 Q N -0.111 119.683 119.800 -0.010 0.000 2.245 226 Q HA 0.112 4.452 4.340 -0.000 0.000 0.201 226 Q C 2.403 178.399 176.000 -0.007 0.000 0.955 226 Q CA 0.759 56.556 55.803 -0.009 0.000 0.870 226 Q CB -0.569 28.163 28.738 -0.010 0.000 0.945 226 Q HN 0.695 nan 8.270 nan 0.000 0.461 227 G N 1.773 110.569 108.800 -0.006 0.000 2.503 227 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.221 227 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.221 227 G C 1.086 175.984 174.900 -0.004 0.000 1.131 227 G CA 0.974 46.072 45.100 -0.003 0.000 0.756 227 G HN 0.380 nan 8.290 nan 0.000 0.572 228 E N -0.654 119.541 120.200 -0.008 0.000 2.230 228 E HA 0.117 4.467 4.350 -0.000 0.000 0.192 228 E C 2.278 178.870 176.600 -0.013 0.000 0.987 228 E CA 0.214 56.607 56.400 -0.013 0.000 0.841 228 E CB -0.130 29.559 29.700 -0.018 0.000 0.783 228 E HN 0.466 nan 8.360 nan 0.000 0.481 229 M N 0.773 120.366 119.600 -0.010 0.000 2.296 229 M HA -0.082 4.398 4.480 -0.000 0.000 0.265 229 M C 1.790 178.090 176.300 -0.000 0.000 1.064 229 M CA 1.262 56.557 55.300 -0.008 0.000 1.109 229 M CB 0.156 32.751 32.600 -0.007 0.000 1.396 229 M HN 0.093 nan 8.290 nan 0.000 0.430 230 I N -0.115 120.456 120.570 0.002 0.000 2.406 230 I HA -0.235 3.935 4.170 -0.000 0.000 0.249 230 I C 1.532 177.661 176.117 0.020 0.000 1.122 230 I CA 0.722 62.028 61.300 0.010 0.000 1.431 230 I CB -0.634 37.371 38.000 0.008 0.000 1.087 230 I HN 0.215 nan 8.210 nan 0.000 0.424 231 D N 1.201 121.611 120.400 0.017 0.000 2.123 231 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 231 D C 2.292 178.624 176.300 0.053 0.000 0.992 231 D CA 1.194 55.212 54.000 0.031 0.000 0.833 231 D CB -0.280 40.526 40.800 0.011 0.000 0.954 231 D HN 0.288 nan 8.370 nan 0.000 0.455 232 R N 0.175 120.687 120.500 0.019 0.000 2.092 232 R HA 0.011 4.351 4.340 -0.000 0.000 0.231 232 R C 2.564 178.910 176.300 0.077 0.000 1.119 232 R CA 0.581 56.697 56.100 0.027 0.000 0.970 232 R CB -0.256 30.033 30.300 -0.019 0.000 0.864 232 R HN 0.258 nan 8.270 nan 0.000 0.440 233 I N 0.685 121.283 120.570 0.047 0.000 2.226 233 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 233 I C 2.624 178.772 176.117 0.052 0.000 1.100 233 I CA 1.373 62.698 61.300 0.042 0.000 1.374 233 I CB -0.347 37.667 38.000 0.024 0.000 1.057 233 I HN 0.298 nan 8.210 nan 0.000 0.413 234 E N 0.629 120.866 120.200 0.061 0.000 2.031 234 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 234 E C 2.295 178.944 176.600 0.081 0.000 0.994 234 E CA 1.459 57.894 56.400 0.058 0.000 0.800 234 E CB -0.257 29.479 29.700 0.059 0.000 0.752 234 E HN 0.425 nan 8.360 nan 0.000 0.447 235 Y N 2.019 122.313 120.300 -0.011 0.000 2.030 235 Y HA -0.335 4.215 4.550 -0.000 0.000 0.274 235 Y C 2.103 177.980 175.900 -0.040 0.000 1.153 235 Y CA 2.493 60.584 58.100 -0.016 0.000 1.115 235 Y CB -0.472 37.948 38.460 -0.067 0.000 0.969 235 Y HN 0.132 nan 8.280 nan 0.000 0.488 236 N N -0.114 118.641 118.700 0.091 0.000 2.094 236 N HA -0.194 4.546 4.740 -0.000 0.000 0.191 236 N C 1.951 177.429 175.510 -0.054 0.000 1.023 236 N CA 1.802 54.840 53.050 -0.020 0.000 0.857 236 N CB -0.854 37.667 38.487 0.058 0.000 1.013 236 N HN 0.340 nan 8.380 nan 0.000 0.426 237 V N 1.403 121.303 119.914 -0.023 0.000 2.358 237 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 237 V C 2.374 178.423 176.094 -0.075 0.000 1.047 237 V CA 1.595 63.874 62.300 -0.035 0.000 1.035 237 V CB -0.551 31.263 31.823 -0.014 0.000 0.658 237 V HN 0.382 nan 8.190 nan 0.000 0.452 238 E N -0.543 119.611 120.200 -0.077 0.000 2.097 238 E HA -0.302 4.048 4.350 -0.000 0.000 0.196 238 E C 2.123 178.598 176.600 -0.209 0.000 1.000 238 E CA 2.052 58.384 56.400 -0.113 0.000 0.804 238 E CB -0.088 29.558 29.700 -0.089 0.000 0.740 238 E HN 0.758 nan 8.360 nan 0.000 0.454 239 H N -0.315 118.472 119.070 -0.470 0.000 2.284 239 H HA 0.095 4.651 4.556 -0.000 0.000 0.304 239 H C 1.963 176.819 175.328 -0.786 0.000 1.069 239 H CA 1.483 57.099 56.048 -0.721 0.000 1.327 239 H CB -0.705 28.597 29.762 -0.767 0.000 1.387 239 H HN 0.305 nan 8.280 nan 0.000 0.498 240 A N 0.478 123.103 122.820 -0.325 0.000 1.971 240 A HA -0.239 4.081 4.320 -0.000 0.000 0.222 240 A C 2.597 180.111 177.584 -0.117 0.000 1.182 240 A CA 2.283 54.233 52.037 -0.146 0.000 0.649 240 A CB -1.155 17.828 19.000 -0.028 0.000 0.818 240 A HN 0.260 nan 8.150 nan 0.000 0.458 241 V N 0.153 119.981 119.914 -0.143 0.000 2.307 241 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 241 V C 2.385 178.412 176.094 -0.111 0.000 1.045 241 V CA 2.277 64.518 62.300 -0.098 0.000 1.024 241 V CB -0.812 30.956 31.823 -0.091 0.000 0.651 241 V HN 0.702 nan 8.190 nan 0.000 0.449 242 D N -0.573 119.699 120.400 -0.214 0.000 2.103 242 D HA -0.228 4.412 4.640 -0.000 0.000 0.190 242 D C 2.046 178.326 176.300 -0.032 0.000 0.997 242 D CA 1.883 55.769 54.000 -0.190 0.000 0.833 242 D CB -0.252 40.333 40.800 -0.359 0.000 0.961 242 D HN 0.432 nan 8.370 nan 0.000 0.447 243 Y N 0.636 120.909 120.300 -0.044 0.000 2.030 243 Y HA -0.176 4.374 4.550 0.000 0.000 0.274 243 Y C 2.853 178.744 175.900 -0.015 0.000 1.153 243 Y CA 0.702 58.789 58.100 -0.021 0.000 1.115 243 Y CB -1.352 37.108 38.460 0.000 0.000 0.969 243 Y HN -0.092 nan 8.280 nan 0.000 0.488 244 V N 0.334 120.342 119.914 0.157 0.000 2.370 244 V HA -0.331 3.789 4.120 -0.000 0.000 0.252 244 V C 2.345 178.467 176.094 0.048 0.000 1.068 244 V CA 2.243 64.591 62.300 0.080 0.000 1.061 244 V CB -0.658 31.193 31.823 0.048 0.000 0.656 244 V HN 0.446 nan 8.190 nan 0.000 0.455 245 E N -0.183 120.036 120.200 0.033 0.000 2.072 245 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 245 E C 2.491 179.104 176.600 0.022 0.000 0.985 245 E CA 1.095 57.503 56.400 0.013 0.000 0.801 245 E CB 0.028 29.723 29.700 -0.008 0.000 0.750 245 E HN 0.584 nan 8.360 nan 0.000 0.452 246 R N 0.209 120.734 120.500 0.042 0.000 2.061 246 R HA -0.066 4.274 4.340 -0.000 0.000 0.230 246 R C 2.544 178.865 176.300 0.034 0.000 1.140 246 R CA 1.048 57.171 56.100 0.039 0.000 0.940 246 R CB -0.554 29.780 30.300 0.056 0.000 0.839 246 R HN 0.125 nan 8.270 nan 0.000 0.429 247 A N 1.024 123.870 122.820 0.044 0.000 1.929 247 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 247 A C 2.373 179.971 177.584 0.023 0.000 1.211 247 A CA 2.201 54.257 52.037 0.031 0.000 0.657 247 A CB -1.071 17.952 19.000 0.038 0.000 0.827 247 A HN 0.245 nan 8.150 nan 0.000 0.462 248 V N 0.456 120.382 119.914 0.021 0.000 2.343 248 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 248 V C 2.924 179.020 176.094 0.004 0.000 1.051 248 V CA 2.972 65.279 62.300 0.011 0.000 1.036 248 V CB -0.514 31.314 31.823 0.008 0.000 0.654 248 V HN 0.894 nan 8.190 nan 0.000 0.451 249 S N -0.571 115.132 115.700 0.005 0.000 2.368 249 S HA -0.243 4.227 4.470 -0.000 0.000 0.225 249 S C 1.739 176.338 174.600 -0.001 0.000 1.030 249 S CA 1.785 59.984 58.200 -0.002 0.000 0.999 249 S CB -0.712 62.489 63.200 0.002 0.000 0.844 249 S HN 0.666 nan 8.310 nan 0.000 0.459 250 D N 1.906 122.314 120.400 0.013 0.000 2.104 250 D HA -0.086 4.554 4.640 -0.000 0.000 0.194 250 D C 2.489 178.801 176.300 0.021 0.000 0.994 250 D CA 2.234 56.250 54.000 0.028 0.000 0.830 250 D CB -1.141 39.679 40.800 0.034 0.000 0.959 250 D HN 0.758 nan 8.370 nan 0.000 0.452 251 T N -1.004 113.558 114.554 0.013 0.000 2.803 251 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 251 T C 1.830 176.522 174.700 -0.013 0.000 1.052 251 T CA 1.676 63.780 62.100 0.007 0.000 1.136 251 T CB -0.155 68.717 68.868 0.006 0.000 0.864 251 T HN 0.100 nan 8.240 nan 0.000 0.467 252 K N 0.887 121.271 120.400 -0.026 0.000 2.057 252 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 252 K C 2.455 178.994 176.600 -0.102 0.000 1.049 252 K CA 1.207 57.462 56.287 -0.052 0.000 0.931 252 K CB -0.074 32.398 32.500 -0.047 0.000 0.714 252 K HN 0.390 nan 8.250 nan 0.000 0.440 253 K N 0.148 120.478 120.400 -0.117 0.000 2.001 253 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 253 K C 2.197 178.644 176.600 -0.256 0.000 1.048 253 K CA 1.154 57.276 56.287 -0.275 0.000 0.932 253 K CB -0.273 32.136 32.500 -0.152 0.000 0.715 253 K HN 0.185 nan 8.250 nan 0.000 0.437 254 A N 1.475 124.295 122.820 -0.002 0.000 1.909 254 A HA -0.247 4.073 4.320 -0.000 0.000 0.221 254 A C 2.424 180.030 177.584 0.037 0.000 1.223 254 A CA 2.642 54.737 52.037 0.098 0.000 0.658 254 A CB -1.371 17.673 19.000 0.073 0.000 0.831 254 A HN 0.278 nan 8.150 nan 0.000 0.462 255 V N -1.457 118.444 119.914 -0.022 0.000 2.515 255 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 255 V C 2.205 178.266 176.094 -0.055 0.000 1.058 255 V CA 2.597 64.882 62.300 -0.025 0.000 1.064 255 V CB -0.860 30.945 31.823 -0.029 0.000 0.675 255 V HN 0.647 nan 8.190 nan 0.000 0.461 256 K N -0.580 119.731 120.400 -0.149 0.000 2.002 256 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 256 K C 2.207 178.719 176.600 -0.147 0.000 1.048 256 K CA 2.175 58.332 56.287 -0.216 0.000 0.930 256 K CB -0.493 31.763 32.500 -0.407 0.000 0.714 256 K HN 0.528 nan 8.250 nan 0.000 0.438 257 Y N 1.528 121.828 120.300 -0.001 0.000 2.145 257 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 257 Y C 2.725 178.624 175.900 -0.001 0.000 1.145 257 Y CA 1.617 59.717 58.100 -0.001 0.000 1.148 257 Y CB -0.987 37.473 38.460 -0.001 0.000 0.981 257 Y HN 0.324 nan 8.280 nan 0.000 0.507 258 Q N 0.532 120.424 119.800 0.152 0.000 2.077 258 Q HA -0.255 4.085 4.340 -0.000 0.000 0.206 258 Q C 2.328 178.360 176.000 0.053 0.000 0.989 258 Q CA 2.813 58.665 55.803 0.082 0.000 0.853 258 Q CB -0.274 28.496 28.738 0.053 0.000 0.907 258 Q HN 0.565 nan 8.270 nan 0.000 0.418 259 S N -0.600 115.120 115.700 0.033 0.000 2.447 259 S HA -0.096 4.374 4.470 -0.000 0.000 0.233 259 S C 1.677 176.294 174.600 0.028 0.000 1.006 259 S CA 0.985 59.196 58.200 0.018 0.000 0.957 259 S CB -0.065 63.133 63.200 -0.003 0.000 0.773 259 S HN 0.323 nan 8.310 nan 0.000 0.507 260 K N 1.423 121.854 120.400 0.051 0.000 2.007 260 K HA 0.188 4.508 4.320 -0.000 0.000 0.206 260 K C 2.603 179.236 176.600 0.054 0.000 1.047 260 K CA 1.071 57.395 56.287 0.062 0.000 0.937 260 K CB -0.526 32.043 32.500 0.115 0.000 0.718 260 K HN 0.444 nan 8.250 nan 0.000 0.438 261 A N 1.542 124.399 122.820 0.063 0.000 1.933 261 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 261 A C 2.019 179.620 177.584 0.028 0.000 1.175 261 A CA 1.302 53.364 52.037 0.042 0.000 0.628 261 A CB -0.412 18.613 19.000 0.042 0.000 0.814 261 A HN 0.201 nan 8.150 nan 0.000 0.444 262 R N -0.658 119.859 120.500 0.028 0.000 2.105 262 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 262 R C 2.461 178.771 176.300 0.015 0.000 1.135 262 R CA 1.594 57.705 56.100 0.019 0.000 0.967 262 R CB -0.274 30.035 30.300 0.017 0.000 0.861 262 R HN 0.550 nan 8.270 nan 0.000 0.442 263 R N 0.601 121.112 120.500 0.017 0.000 2.073 263 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 263 R C 2.221 178.529 176.300 0.013 0.000 1.134 263 R CA 1.476 57.584 56.100 0.014 0.000 0.952 263 R CB -0.209 30.099 30.300 0.015 0.000 0.850 263 R HN 0.139 nan 8.270 nan 0.000 0.433 264 K N 0.872 121.281 120.400 0.015 0.000 2.063 264 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 264 K C 2.072 178.677 176.600 0.010 0.000 1.048 264 K CA 1.331 57.626 56.287 0.013 0.000 0.928 264 K CB -0.081 32.428 32.500 0.015 0.000 0.713 264 K HN 0.030 nan 8.250 nan 0.000 0.442 265 K N 0.975 121.381 120.400 0.010 0.000 2.211 265 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 265 K C 1.812 178.416 176.600 0.007 0.000 1.047 265 K CA 1.063 57.355 56.287 0.008 0.000 0.935 265 K CB 0.082 32.587 32.500 0.009 0.000 0.728 265 K HN 0.100 nan 8.250 nan 0.000 0.452 266 I N 0.174 120.748 120.570 0.007 0.000 2.235 266 I HA -0.241 3.929 4.170 -0.000 0.000 0.241 266 I C 2.346 178.466 176.117 0.005 0.000 1.085 266 I CA 0.954 62.258 61.300 0.006 0.000 1.378 266 I CB -0.378 37.625 38.000 0.006 0.000 1.076 266 I HN 0.225 nan 8.210 nan 0.000 0.415 267 M N 0.724 120.327 119.600 0.006 0.000 2.082 267 M HA -0.263 4.217 4.480 -0.000 0.000 0.258 267 M C 2.433 178.735 176.300 0.004 0.000 1.069 267 M CA 2.094 57.397 55.300 0.005 0.000 1.102 267 M CB -0.582 32.021 32.600 0.006 0.000 1.336 267 M HN 0.194 nan 8.290 nan 0.000 0.404 268 I N 0.243 120.816 120.570 0.004 0.000 2.248 268 I HA -0.333 3.837 4.170 -0.000 0.000 0.248 268 I C 2.246 178.364 176.117 0.003 0.000 1.107 268 I CA 1.461 62.763 61.300 0.003 0.000 1.373 268 I CB -0.317 37.685 38.000 0.003 0.000 1.055 268 I HN 0.309 nan 8.210 nan 0.000 0.418 269 I N 0.162 120.733 120.570 0.003 0.000 2.406 269 I HA -0.211 3.959 4.170 -0.000 0.000 0.249 269 I C 2.359 178.477 176.117 0.002 0.000 1.122 269 I CA 1.117 62.419 61.300 0.002 0.000 1.431 269 I CB -0.141 37.861 38.000 0.003 0.000 1.087 269 I HN 0.134 nan 8.210 nan 0.000 0.424 270 I N 0.334 120.906 120.570 0.003 0.000 2.286 270 I HA -0.323 3.847 4.170 -0.000 0.000 0.248 270 I C 2.648 178.766 176.117 0.002 0.000 1.115 270 I CA 1.164 62.465 61.300 0.002 0.000 1.392 270 I CB -0.513 37.488 38.000 0.003 0.000 1.065 270 I HN 0.335 nan 8.210 nan 0.000 0.418 271 C N 0.031 119.332 119.300 0.002 0.000 2.432 271 C HA -0.171 4.289 4.460 -0.000 0.000 0.277 271 C C 3.140 178.131 174.990 0.001 0.000 1.249 271 C CA 0.525 59.544 59.018 0.002 0.000 1.725 271 C CB -1.042 26.699 27.740 0.002 0.000 2.028 271 C HN 0.622 nan 8.230 nan 0.000 0.477 272 C N 0.103 119.403 119.300 0.001 0.000 2.425 272 C HA -0.086 4.374 4.460 -0.000 0.000 0.277 272 C C 2.760 177.750 174.990 0.001 0.000 1.280 272 C CA 1.012 60.031 59.018 0.001 0.000 1.744 272 C CB -1.345 26.396 27.740 0.001 0.000 1.989 272 C HN 0.543 nan 8.230 nan 0.000 0.491 273 V N 1.063 120.978 119.914 0.001 0.000 2.287 273 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 273 V C 2.156 178.250 176.094 0.001 0.000 1.053 273 V CA 2.298 64.599 62.300 0.001 0.000 1.027 273 V CB -0.515 31.309 31.823 0.001 0.000 0.646 273 V HN 0.536 nan 8.190 nan 0.000 0.447 274 I N -0.664 119.906 120.570 0.001 0.000 2.208 274 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 274 I C 2.311 178.429 176.117 0.001 0.000 1.097 274 I CA 1.574 62.875 61.300 0.001 0.000 1.363 274 I CB -0.309 37.691 38.000 0.001 0.000 1.051 274 I HN 0.269 nan 8.210 nan 0.000 0.413 275 L N 0.157 121.380 121.223 0.001 0.000 2.093 275 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 275 L C 2.676 179.546 176.870 0.000 0.000 1.085 275 L CA 1.533 56.374 54.840 0.001 0.000 0.755 275 L CB -1.168 40.891 42.059 0.000 0.000 0.904 275 L HN 0.333 nan 8.230 nan 0.000 0.435 276 G N 0.450 109.250 108.800 0.001 0.000 2.418 276 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 276 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 276 G C 1.574 176.474 174.900 0.000 0.000 1.158 276 G CA 0.580 45.681 45.100 0.000 0.000 0.771 276 G HN 0.291 nan 8.290 nan 0.000 0.545 277 I N 0.444 121.014 120.570 0.001 0.000 2.286 277 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 277 I C 2.625 178.742 176.117 0.000 0.000 1.115 277 I CA 0.708 62.008 61.300 0.000 0.000 1.392 277 I CB -0.182 37.819 38.000 0.001 0.000 1.065 277 I HN 0.152 nan 8.210 nan 0.000 0.418 278 I N 0.706 121.276 120.570 0.000 0.000 2.163 278 I HA -0.291 3.879 4.170 -0.000 0.000 0.240 278 I C 2.513 178.630 176.117 0.000 0.000 1.081 278 I CA 1.655 62.955 61.300 0.000 0.000 1.353 278 I CB -0.237 37.763 38.000 0.000 0.000 1.054 278 I HN 0.134 nan 8.210 nan 0.000 0.407 279 I N 0.869 121.439 120.570 0.000 0.000 2.208 279 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 279 I C 2.754 178.871 176.117 0.000 0.000 1.097 279 I CA 1.456 62.756 61.300 0.000 0.000 1.363 279 I CB -0.521 37.479 38.000 0.000 0.000 1.051 279 I HN 0.214 nan 8.210 nan 0.000 0.413 280 A N -0.181 122.640 122.820 0.000 0.000 1.969 280 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 280 A C 2.431 180.015 177.584 0.000 0.000 1.169 280 A CA 1.782 53.819 52.037 0.000 0.000 0.635 280 A CB -0.525 18.475 19.000 0.000 0.000 0.810 280 A HN 0.364 nan 8.150 nan 0.000 0.445 281 S N -0.580 115.120 115.700 0.000 0.000 2.453 281 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 281 S C 2.112 176.712 174.600 0.000 0.000 1.005 281 S CA 1.667 59.868 58.200 0.000 0.000 0.949 281 S CB -0.354 62.846 63.200 0.000 0.000 0.774 281 S HN 0.917 nan 8.310 nan 0.000 0.510 282 T N 0.260 114.814 114.554 0.000 0.000 2.866 282 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 282 T C 1.729 176.429 174.700 0.000 0.000 1.033 282 T CA 0.260 62.360 62.100 0.000 0.000 1.145 282 T CB -0.561 68.307 68.868 0.000 0.000 0.866 282 T HN 0.312 nan 8.240 nan 0.000 0.434 283 I N 1.825 122.395 120.570 0.000 0.000 2.454 283 I HA 0.037 4.207 4.170 -0.000 0.000 0.254 283 I C 2.634 178.751 176.117 0.000 0.000 1.156 283 I CA 1.238 62.538 61.300 0.000 0.000 1.433 283 I CB -0.585 37.415 38.000 0.000 0.000 1.082 283 I HN 0.479 nan 8.210 nan 0.000 0.432 284 G N 0.352 109.152 108.800 0.000 0.000 3.124 284 G HA2 0.134 4.094 3.960 -0.000 0.000 0.212 284 G HA3 0.134 4.094 3.960 -0.000 0.000 0.212 284 G C 0.905 175.805 174.900 0.000 0.000 1.181 284 G CA 0.325 45.425 45.100 0.000 0.000 0.803 284 G HN 0.476 nan 8.290 nan 0.000 0.529 285 G N 0.428 109.228 108.800 0.000 0.000 4.959 285 G HA2 0.522 4.482 3.960 -0.000 0.000 0.297 285 G HA3 0.522 4.482 3.960 -0.000 0.000 0.297 285 G C 0.262 175.162 174.900 0.000 0.000 1.351 285 G CA -0.498 44.602 45.100 0.000 0.000 1.016 285 G HN 0.318 nan 8.290 nan 0.000 0.592 286 I N 0.000 120.570 120.570 0.000 0.000 2.984 286 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 286 I CA 0.000 61.300 61.300 0.000 0.000 1.566 286 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 286 I HN 0.000 nan 8.210 nan 0.000 0.494