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 2pv2_1_B DATA FIRST_RESID 172 DATA SEQUENCE TELNLSHILI PLPENPTSDQ VNEAESQARA IVDQARNGAD FGKLAIAHSA DATA SEQUENCE DQQALNGGQM GWGRIQELPG IFAQALSTAK KGDIVGPIRS GVGFHILKVN DATA SEQUENCE DLR 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 172 T HA 0.000 nan 4.350 nan 0.000 0.228 172 T C 0.000 174.748 174.700 0.080 0.000 1.109 172 T CA 0.000 62.130 62.100 0.050 0.000 1.349 172 T CB 0.000 68.899 68.868 0.052 0.000 0.612 173 E N 1.416 121.695 120.200 0.131 0.000 2.317 173 E HA 0.738 5.089 4.350 0.002 0.000 0.270 173 E C -1.123 175.700 176.600 0.372 0.000 0.885 173 E CA -0.930 55.611 56.400 0.235 0.000 0.760 173 E CB 2.277 32.107 29.700 0.216 0.000 1.227 173 E HN 0.375 nan 8.360 nan 0.000 0.434 174 L N 1.849 123.258 121.223 0.310 0.000 2.401 174 L HA 0.478 4.819 4.340 0.002 0.000 0.266 174 L C -0.528 176.230 176.870 -0.187 0.000 0.991 174 L CA -1.181 53.717 54.840 0.096 0.000 0.818 174 L CB 1.763 43.832 42.059 0.017 0.000 1.321 174 L HN 0.380 nan 8.230 nan 0.000 0.413 175 N N 3.499 121.786 118.700 -0.688 0.000 2.485 175 N HA 0.546 5.288 4.740 0.002 0.000 0.243 175 N C -1.414 173.824 175.510 -0.454 0.000 0.987 175 N CA -0.175 52.313 53.050 -0.936 0.000 0.940 175 N CB 0.654 38.222 38.487 -1.533 0.000 1.122 175 N HN 0.541 nan 8.380 nan 0.000 0.509 176 L N 1.210 122.262 121.223 -0.284 0.000 2.333 176 L HA 0.559 4.900 4.340 0.002 0.000 0.269 176 L C 0.256 177.056 176.870 -0.116 0.000 1.010 176 L CA -0.867 53.863 54.840 -0.184 0.000 0.818 176 L CB 1.919 43.912 42.059 -0.109 0.000 1.306 176 L HN 0.331 nan 8.230 nan 0.000 0.430 177 S N -0.417 115.222 115.700 -0.101 0.000 2.532 177 S HA 0.539 5.010 4.470 0.002 0.000 0.301 177 S C -1.307 173.432 174.600 0.232 0.000 1.083 177 S CA -0.535 57.709 58.200 0.074 0.000 1.025 177 S CB 1.509 64.775 63.200 0.110 0.000 1.056 177 S HN 0.596 nan 8.310 nan 0.000 0.494 178 H N 1.793 121.006 119.070 0.240 0.000 2.806 178 H HA 0.604 5.160 4.556 0.001 0.000 0.367 178 H C -1.811 173.638 175.328 0.201 0.000 1.136 178 H CA -0.644 55.528 56.048 0.208 0.000 1.178 178 H CB 0.994 30.817 29.762 0.102 0.000 1.718 178 H HN 0.517 nan 8.280 nan 0.000 0.540 179 I N 5.014 125.350 120.570 -0.390 0.000 2.498 179 I HA 0.159 4.330 4.170 0.002 0.000 0.290 179 I C -1.006 174.761 176.117 -0.584 0.000 1.032 179 I CA -0.980 60.067 61.300 -0.423 0.000 1.073 179 I CB 2.293 40.126 38.000 -0.279 0.000 1.251 179 I HN 0.325 nan 8.210 nan 0.000 0.426 180 L N 8.006 128.976 121.223 -0.421 0.000 2.305 180 L HA 0.565 4.906 4.340 0.002 0.000 0.284 180 L C -1.064 175.720 176.870 -0.142 0.000 1.013 180 L CA -0.204 54.474 54.840 -0.270 0.000 0.819 180 L CB 1.099 43.109 42.059 -0.081 0.000 1.227 180 L HN 0.322 nan 8.230 nan 0.000 0.417 181 I N 7.897 128.399 120.570 -0.112 0.000 2.337 181 I HA 0.360 4.532 4.170 0.002 0.000 0.285 181 I C -2.124 173.984 176.117 -0.015 0.000 1.041 181 I CA -2.188 59.093 61.300 -0.030 0.000 1.199 181 I CB 0.868 38.874 38.000 0.011 0.000 1.370 181 I HN 0.488 nan 8.210 nan 0.000 0.470 182 P HA 0.322 nan 4.420 nan 0.000 0.272 182 P C -0.865 176.439 177.300 0.005 0.000 1.223 182 P CA -0.259 62.832 63.100 -0.016 0.000 0.784 182 P CB 1.738 33.436 31.700 -0.004 0.000 0.923 183 L N 2.475 123.690 121.223 -0.015 0.000 2.409 183 L HA 0.490 4.832 4.340 0.002 0.000 0.262 183 L C -2.018 174.847 176.870 -0.009 0.000 0.992 183 L CA -2.329 52.506 54.840 -0.008 0.000 0.817 183 L CB 2.546 44.580 42.059 -0.042 0.000 1.350 183 L HN 0.307 nan 8.230 nan 0.000 0.411 184 P HA 0.149 nan 4.420 nan 0.000 0.274 184 P C 0.025 177.322 177.300 -0.006 0.000 1.256 184 P CA -0.347 62.753 63.100 -0.000 0.000 0.795 184 P CB 0.954 32.656 31.700 0.004 0.000 1.038 185 E N -0.005 120.193 120.200 -0.003 0.000 2.070 185 E HA -0.205 4.146 4.350 0.002 0.000 0.197 185 E C 0.775 177.370 176.600 -0.008 0.000 1.004 185 E CA 1.253 57.650 56.400 -0.006 0.000 0.805 185 E CB -0.145 29.553 29.700 -0.002 0.000 0.744 185 E HN 0.357 nan 8.360 nan 0.000 0.451 186 N N 0.702 119.400 118.700 -0.004 0.000 2.918 186 N HA 0.130 4.871 4.740 0.002 0.000 0.270 186 N C -2.627 172.883 175.510 0.000 0.000 1.536 186 N CA -1.609 51.439 53.050 -0.003 0.000 0.877 186 N CB 0.689 39.175 38.487 -0.001 0.000 1.190 186 N HN -0.040 nan 8.380 nan 0.000 0.492 187 P HA 0.140 nan 4.420 nan 0.000 0.274 187 P C 0.095 177.403 177.300 0.014 0.000 1.231 187 P CA -0.124 62.981 63.100 0.008 0.000 0.790 187 P CB 0.759 32.464 31.700 0.009 0.000 0.951 188 T N -1.897 112.668 114.554 0.018 0.000 2.788 188 T HA 0.118 4.470 4.350 0.002 0.000 0.287 188 T C 1.571 176.288 174.700 0.028 0.000 1.007 188 T CA 0.032 62.143 62.100 0.019 0.000 1.005 188 T CB 0.043 68.921 68.868 0.016 0.000 1.012 188 T HN 0.450 nan 8.240 nan 0.000 0.530 189 S N 0.320 116.036 115.700 0.027 0.000 2.399 189 S HA -0.157 4.314 4.470 0.002 0.000 0.231 189 S C 1.321 175.944 174.600 0.038 0.000 1.022 189 S CA 1.141 59.362 58.200 0.035 0.000 0.983 189 S CB -0.699 62.518 63.200 0.028 0.000 0.803 189 S HN 0.749 nan 8.310 nan 0.000 0.480 190 D N 1.863 122.279 120.400 0.028 0.000 2.117 190 D HA -0.079 4.562 4.640 0.002 0.000 0.197 190 D C 2.327 178.646 176.300 0.032 0.000 0.987 190 D CA 1.338 55.352 54.000 0.023 0.000 0.829 190 D CB -0.481 40.328 40.800 0.015 0.000 0.961 190 D HN 0.604 nan 8.370 nan 0.000 0.460 191 Q N 0.144 119.966 119.800 0.037 0.000 2.084 191 Q HA -0.085 4.256 4.340 0.002 0.000 0.202 191 Q C 2.395 178.445 176.000 0.084 0.000 0.978 191 Q CA 0.810 56.640 55.803 0.046 0.000 0.844 191 Q CB 0.037 28.797 28.738 0.037 0.000 0.898 191 Q HN 0.150 nan 8.270 nan 0.000 0.426 192 V N 1.839 121.814 119.914 0.103 0.000 2.295 192 V HA -0.270 3.852 4.120 0.002 0.000 0.246 192 V C 1.774 177.987 176.094 0.199 0.000 1.049 192 V CA 1.814 64.233 62.300 0.198 0.000 1.024 192 V CB -0.602 31.319 31.823 0.163 0.000 0.648 192 V HN 0.395 nan 8.190 nan 0.000 0.447 193 N N 0.104 118.859 118.700 0.092 0.000 2.120 193 N HA -0.203 4.538 4.740 0.002 0.000 0.188 193 N C 1.911 177.410 175.510 -0.019 0.000 1.024 193 N CA 1.701 54.766 53.050 0.025 0.000 0.852 193 N CB -0.318 38.177 38.487 0.013 0.000 1.003 193 N HN 0.706 nan 8.380 nan 0.000 0.424 194 E N 0.600 120.802 120.200 0.004 0.000 2.106 194 E HA -0.072 4.280 4.350 0.002 0.000 0.192 194 E C 1.759 178.338 176.600 -0.036 0.000 0.984 194 E CA 1.006 57.395 56.400 -0.018 0.000 0.806 194 E CB 0.001 29.700 29.700 -0.001 0.000 0.750 194 E HN 0.309 nan 8.360 nan 0.000 0.458 195 A N 1.109 123.943 122.820 0.023 0.000 1.898 195 A HA -0.195 4.127 4.320 0.002 0.000 0.216 195 A C 2.070 179.535 177.584 -0.199 0.000 1.181 195 A CA 1.483 53.548 52.037 0.047 0.000 0.620 195 A CB -0.526 18.646 19.000 0.286 0.000 0.819 195 A HN 0.431 nan 8.150 nan 0.000 0.442 196 E N -0.238 119.695 120.200 -0.446 0.000 2.077 196 E HA -0.177 4.174 4.350 0.002 0.000 0.193 196 E C 2.198 178.517 176.600 -0.468 0.000 0.989 196 E CA 1.270 57.094 56.400 -0.960 0.000 0.800 196 E CB -0.142 29.096 29.700 -0.770 0.000 0.746 196 E HN 0.576 nan 8.360 nan 0.000 0.452 197 S N 0.178 115.719 115.700 -0.265 0.000 2.356 197 S HA -0.280 4.191 4.470 0.002 0.000 0.223 197 S C 2.105 176.597 174.600 -0.179 0.000 1.032 197 S CA 1.886 59.979 58.200 -0.180 0.000 1.005 197 S CB -0.289 62.841 63.200 -0.117 0.000 0.867 197 S HN 0.429 nan 8.310 nan 0.000 0.449 198 Q N 0.185 119.878 119.800 -0.177 0.000 2.084 198 Q HA -0.061 4.281 4.340 0.002 0.000 0.202 198 Q C 2.196 178.067 176.000 -0.216 0.000 0.978 198 Q CA 1.527 57.217 55.803 -0.189 0.000 0.844 198 Q CB -0.546 28.091 28.738 -0.167 0.000 0.898 198 Q HN 0.678 nan 8.270 nan 0.000 0.426 199 A N 0.992 123.677 122.820 -0.225 0.000 1.902 199 A HA -0.172 4.150 4.320 0.002 0.000 0.217 199 A C 2.071 179.552 177.584 -0.171 0.000 1.181 199 A CA 1.429 53.347 52.037 -0.198 0.000 0.623 199 A CB -0.460 18.407 19.000 -0.221 0.000 0.818 199 A HN 0.378 nan 8.150 nan 0.000 0.443 200 R N -0.583 119.800 120.500 -0.195 0.000 2.092 200 R HA -0.052 4.290 4.340 0.002 0.000 0.231 200 R C 2.440 178.676 176.300 -0.106 0.000 1.119 200 R CA 1.081 57.099 56.100 -0.137 0.000 0.970 200 R CB -0.416 29.799 30.300 -0.141 0.000 0.864 200 R HN 0.520 nan 8.270 nan 0.000 0.440 201 A N 1.220 123.964 122.820 -0.126 0.000 1.898 201 A HA -0.126 4.196 4.320 0.002 0.000 0.216 201 A C 2.115 179.636 177.584 -0.105 0.000 1.181 201 A CA 1.147 53.118 52.037 -0.110 0.000 0.620 201 A CB -0.400 18.523 19.000 -0.129 0.000 0.819 201 A HN 0.169 nan 8.150 nan 0.000 0.442 202 I N -0.533 119.953 120.570 -0.140 0.000 2.252 202 I HA -0.191 3.980 4.170 0.002 0.000 0.245 202 I C 2.312 178.405 176.117 -0.040 0.000 1.102 202 I CA 0.904 62.131 61.300 -0.121 0.000 1.385 202 I CB -0.303 37.589 38.000 -0.179 0.000 1.064 202 I HN 0.139 nan 8.210 nan 0.000 0.414 203 V N 0.802 120.699 119.914 -0.027 0.000 2.332 203 V HA -0.308 3.813 4.120 0.002 0.000 0.248 203 V C 2.108 178.212 176.094 0.017 0.000 1.055 203 V CA 1.996 64.309 62.300 0.022 0.000 1.038 203 V CB -0.630 31.195 31.823 0.003 0.000 0.651 203 V HN 0.424 nan 8.190 nan 0.000 0.450 204 D N -0.535 119.858 120.400 -0.012 0.000 2.117 204 D HA -0.182 4.460 4.640 0.002 0.000 0.197 204 D C 2.325 178.626 176.300 0.002 0.000 0.987 204 D CA 1.279 55.273 54.000 -0.009 0.000 0.829 204 D CB -0.155 40.631 40.800 -0.024 0.000 0.961 204 D HN 0.541 nan 8.370 nan 0.000 0.460 205 Q N 0.417 120.216 119.800 -0.003 0.000 2.084 205 Q HA -0.094 4.248 4.340 0.002 0.000 0.202 205 Q C 2.228 178.249 176.000 0.035 0.000 0.978 205 Q CA 1.379 57.186 55.803 0.008 0.000 0.844 205 Q CB -0.085 28.652 28.738 -0.002 0.000 0.898 205 Q HN 0.198 nan 8.270 nan 0.000 0.426 206 A N 1.217 124.075 122.820 0.065 0.000 1.898 206 A HA -0.169 4.153 4.320 0.002 0.000 0.216 206 A C 1.984 179.620 177.584 0.086 0.000 1.181 206 A CA 1.158 53.274 52.037 0.132 0.000 0.620 206 A CB -0.345 18.823 19.000 0.279 0.000 0.819 206 A HN 0.195 nan 8.150 nan 0.000 0.442 207 R N -0.356 120.176 120.500 0.054 0.000 2.115 207 R HA -0.070 4.271 4.340 0.002 0.000 0.230 207 R C 0.982 177.294 176.300 0.020 0.000 1.111 207 R CA 1.471 57.587 56.100 0.027 0.000 0.976 207 R CB -0.377 29.932 30.300 0.015 0.000 0.870 207 R HN 0.634 nan 8.270 nan 0.000 0.445 208 N N -0.692 118.020 118.700 0.020 0.000 2.370 208 N HA 0.037 4.778 4.740 0.002 0.000 0.198 208 N C 0.483 176.004 175.510 0.018 0.000 1.156 208 N CA 0.321 53.379 53.050 0.014 0.000 0.839 208 N CB 0.991 39.483 38.487 0.008 0.000 0.989 208 N HN 0.349 nan 8.380 nan 0.000 0.468 209 G N -0.316 108.501 108.800 0.027 0.000 2.184 209 G HA2 -0.227 3.735 3.960 0.002 0.000 0.206 209 G HA3 -0.227 3.735 3.960 0.002 0.000 0.206 209 G C 0.243 175.166 174.900 0.037 0.000 0.995 209 G CA -0.155 44.962 45.100 0.028 0.000 0.651 209 G HN 0.465 nan 8.290 nan 0.000 0.511 210 A N 0.457 123.303 122.820 0.044 0.000 2.483 210 A HA 0.450 4.772 4.320 0.002 0.000 0.238 210 A C 0.549 178.173 177.584 0.065 0.000 1.070 210 A CA 0.620 52.682 52.037 0.042 0.000 0.770 210 A CB 0.256 19.275 19.000 0.033 0.000 1.008 210 A HN 0.436 nan 8.150 nan 0.000 0.497 211 D N 1.615 122.043 120.400 0.046 0.000 2.363 211 D HA -0.023 4.619 4.640 0.002 0.000 0.263 211 D C 0.658 177.008 176.300 0.082 0.000 1.258 211 D CA 0.130 54.167 54.000 0.062 0.000 0.907 211 D CB 0.039 40.855 40.800 0.028 0.000 1.107 211 D HN 0.464 nan 8.370 nan 0.000 0.495 212 F N 3.687 123.630 119.950 -0.013 0.000 2.171 212 F HA -0.042 4.487 4.527 0.003 0.000 0.300 212 F C 2.196 177.987 175.800 -0.015 0.000 1.090 212 F CA 1.867 59.859 58.000 -0.014 0.000 1.293 212 F CB -0.049 38.939 39.000 -0.021 0.000 1.013 212 F HN 0.511 nan 8.300 nan 0.000 0.486 213 G N -0.132 108.745 108.800 0.128 0.000 2.418 213 G HA2 -0.262 3.699 3.960 0.002 0.000 0.217 213 G HA3 -0.262 3.699 3.960 0.002 0.000 0.217 213 G C 1.736 176.602 174.900 -0.057 0.000 1.158 213 G CA 0.791 45.916 45.100 0.040 0.000 0.771 213 G HN 0.318 nan 8.290 nan 0.000 0.545 214 K N -0.199 120.167 120.400 -0.056 0.000 2.148 214 K HA 0.155 4.476 4.320 0.002 0.000 0.204 214 K C 2.455 178.966 176.600 -0.150 0.000 1.050 214 K CA 0.384 56.620 56.287 -0.086 0.000 0.942 214 K CB -0.195 32.270 32.500 -0.058 0.000 0.724 214 K HN 0.263 nan 8.250 nan 0.000 0.446 215 L N 0.434 121.549 121.223 -0.180 0.000 2.093 215 L HA -0.161 4.180 4.340 0.002 0.000 0.208 215 L C 2.554 179.276 176.870 -0.248 0.000 1.085 215 L CA 1.025 55.747 54.840 -0.197 0.000 0.755 215 L CB -0.505 41.392 42.059 -0.270 0.000 0.904 215 L HN 0.194 nan 8.230 nan 0.000 0.435 216 A N 0.240 122.863 122.820 -0.327 0.000 1.898 216 A HA -0.150 4.171 4.320 0.002 0.000 0.216 216 A C 2.191 179.680 177.584 -0.158 0.000 1.181 216 A CA 1.292 53.179 52.037 -0.250 0.000 0.620 216 A CB -0.585 18.294 19.000 -0.202 0.000 0.819 216 A HN 0.335 nan 8.150 nan 0.000 0.442 217 I N -0.334 120.148 120.570 -0.146 0.000 2.286 217 I HA -0.276 3.895 4.170 0.002 0.000 0.248 217 I C 2.790 178.805 176.117 -0.169 0.000 1.115 217 I CA 1.193 62.421 61.300 -0.121 0.000 1.392 217 I CB -0.176 37.765 38.000 -0.098 0.000 1.065 217 I HN 0.365 nan 8.210 nan 0.000 0.418 218 A N -0.715 121.937 122.820 -0.280 0.000 2.072 218 A HA -0.084 4.237 4.320 0.002 0.000 0.216 218 A C 1.710 178.967 177.584 -0.546 0.000 1.156 218 A CA 1.147 52.913 52.037 -0.453 0.000 0.701 218 A CB -0.551 18.058 19.000 -0.651 0.000 0.816 218 A HN 0.529 nan 8.150 nan 0.000 0.458 219 H N -2.330 116.673 119.070 -0.110 0.000 3.457 219 H HA 0.262 4.818 4.556 0.001 0.000 0.255 219 H C 0.610 175.872 175.328 -0.109 0.000 1.082 219 H CA 0.343 56.327 56.048 -0.107 0.000 1.189 219 H CB 0.478 30.163 29.762 -0.127 0.000 1.511 219 H HN 0.330 nan 8.280 nan 0.000 0.527 220 S N 0.723 116.407 115.700 -0.028 0.000 2.549 220 S HA 0.361 4.832 4.470 0.002 0.000 0.279 220 S C 1.246 175.829 174.600 -0.028 0.000 1.321 220 S CA 0.038 58.203 58.200 -0.059 0.000 1.054 220 S CB 0.831 63.974 63.200 -0.095 0.000 0.899 220 S HN 0.461 nan 8.310 nan 0.000 0.497 221 A N 3.562 126.371 122.820 -0.019 0.000 2.275 221 A HA 0.179 4.500 4.320 0.002 0.000 0.212 221 A C 0.747 178.350 177.584 0.032 0.000 1.201 221 A CA -0.094 51.947 52.037 0.005 0.000 0.843 221 A CB -0.278 18.726 19.000 0.006 0.000 0.873 221 A HN 0.907 nan 8.150 nan 0.000 0.492 222 D N -0.699 119.731 120.400 0.051 0.000 2.377 222 D HA 0.037 4.678 4.640 0.002 0.000 0.245 222 D C 0.465 176.812 176.300 0.077 0.000 1.196 222 D CA -0.234 53.828 54.000 0.104 0.000 0.962 222 D CB 0.476 41.402 40.800 0.209 0.000 1.127 222 D HN 0.270 nan 8.370 nan 0.000 0.471 223 Q N -0.674 119.176 119.800 0.084 0.000 2.364 223 Q HA -0.147 4.195 4.340 0.002 0.000 0.207 223 Q C 1.167 177.203 176.000 0.059 0.000 0.970 223 Q CA 1.074 56.913 55.803 0.061 0.000 0.888 223 Q CB 0.007 28.778 28.738 0.056 0.000 0.951 223 Q HN 0.437 nan 8.270 nan 0.000 0.469 224 Q N -0.547 119.302 119.800 0.082 0.000 2.360 224 Q HA 0.170 4.511 4.340 0.002 0.000 0.202 224 Q C 1.554 177.588 176.000 0.056 0.000 0.915 224 Q CA 0.495 56.343 55.803 0.075 0.000 0.943 224 Q CB 0.136 28.937 28.738 0.105 0.000 1.064 224 Q HN 0.347 nan 8.270 nan 0.000 0.511 225 A N 0.650 123.493 122.820 0.039 0.000 1.892 225 A HA -0.211 4.111 4.320 0.002 0.000 0.218 225 A C 1.817 179.395 177.584 -0.010 0.000 1.188 225 A CA 1.388 53.427 52.037 0.002 0.000 0.631 225 A CB -0.706 18.286 19.000 -0.014 0.000 0.822 225 A HN 0.424 nan 8.150 nan 0.000 0.447 226 L N -0.810 120.412 121.223 -0.002 0.000 2.191 226 L HA -0.136 4.206 4.340 0.002 0.000 0.212 226 L C 1.593 178.463 176.870 -0.000 0.000 1.103 226 L CA 1.274 56.110 54.840 -0.007 0.000 0.769 226 L CB -0.440 41.617 42.059 -0.002 0.000 0.908 226 L HN 0.435 nan 8.230 nan 0.000 0.438 227 N N 0.252 118.960 118.700 0.013 0.000 2.455 227 N HA 0.119 4.860 4.740 0.002 0.000 0.258 227 N C 0.908 176.435 175.510 0.028 0.000 1.158 227 N CA 0.564 53.626 53.050 0.020 0.000 0.893 227 N CB 0.112 38.616 38.487 0.027 0.000 1.173 227 N HN 0.226 nan 8.380 nan 0.000 0.503 228 G N -0.398 108.413 108.800 0.017 0.000 2.168 228 G HA2 -0.260 3.702 3.960 0.002 0.000 0.257 228 G HA3 -0.260 3.702 3.960 0.002 0.000 0.257 228 G C 0.910 175.854 174.900 0.074 0.000 0.997 228 G CA 0.317 45.435 45.100 0.030 0.000 0.708 228 G HN 1.164 nan 8.290 nan 0.000 0.520 229 G N -1.504 107.338 108.800 0.069 0.000 2.153 229 G HA2 -0.284 3.678 3.960 0.002 0.000 0.252 229 G HA3 -0.284 3.678 3.960 0.002 0.000 0.252 229 G C 0.297 175.289 174.900 0.152 0.000 0.994 229 G CA 0.971 46.147 45.100 0.126 0.000 0.698 229 G HN 1.197 nan 8.290 nan 0.000 0.521 230 Q N -0.620 119.238 119.800 0.097 0.000 2.289 230 Q HA 0.425 4.766 4.340 0.002 0.000 0.273 230 Q C 1.370 177.399 176.000 0.048 0.000 1.029 230 Q CA 0.134 55.970 55.803 0.056 0.000 0.896 230 Q CB 0.421 29.175 28.738 0.026 0.000 1.182 230 Q HN 0.319 nan 8.270 nan 0.000 0.385 231 M N 1.235 120.848 119.600 0.022 0.000 2.337 231 M HA 0.186 4.667 4.480 0.002 0.000 0.256 231 M C 0.829 177.123 176.300 -0.009 0.000 1.075 231 M CA 0.485 55.796 55.300 0.019 0.000 1.024 231 M CB -0.389 32.221 32.600 0.018 0.000 1.429 231 M HN 0.850 nan 8.290 nan 0.000 0.497 232 G N 0.707 109.469 108.800 -0.063 0.000 2.698 232 G HA2 -0.247 3.714 3.960 0.002 0.000 0.233 232 G HA3 -0.247 3.714 3.960 0.002 0.000 0.233 232 G C -1.178 173.639 174.900 -0.138 0.000 1.352 232 G CA -0.656 44.392 45.100 -0.086 0.000 0.879 232 G HN 0.466 nan 8.290 nan 0.000 0.567 233 W N 0.548 121.856 121.300 0.013 0.000 2.238 233 W HA 0.530 5.192 4.660 0.003 0.000 0.321 233 W C 0.846 177.371 176.519 0.009 0.000 1.293 233 W CA 0.883 58.234 57.345 0.009 0.000 1.204 233 W CB 1.487 30.951 29.460 0.006 0.000 1.167 233 W HN 0.992 nan 8.180 nan 0.000 0.553 234 G N 2.563 111.537 108.800 0.291 0.000 2.706 234 G HA2 0.590 4.551 3.960 0.002 0.000 0.297 234 G HA3 0.590 4.551 3.960 0.002 0.000 0.297 234 G C -1.501 173.499 174.900 0.166 0.000 1.403 234 G CA -1.295 43.909 45.100 0.173 0.000 0.954 234 G HN 0.399 nan 8.290 nan 0.000 0.500 235 R N 0.935 121.500 120.500 0.109 0.000 2.390 235 R HA 0.222 4.563 4.340 0.002 0.000 0.291 235 R C 1.301 177.641 176.300 0.067 0.000 1.070 235 R CA -0.686 55.463 56.100 0.082 0.000 1.014 235 R CB 1.624 31.954 30.300 0.050 0.000 1.007 235 R HN 0.464 nan 8.270 nan 0.000 0.466 236 I N 3.128 123.737 120.570 0.065 0.000 2.264 236 I HA -0.321 3.850 4.170 0.002 0.000 0.248 236 I C 2.151 178.289 176.117 0.034 0.000 1.111 236 I CA 1.758 63.090 61.300 0.053 0.000 1.382 236 I CB -0.179 37.851 38.000 0.049 0.000 1.060 236 I HN 0.679 nan 8.210 nan 0.000 0.418 237 Q N -0.432 119.383 119.800 0.026 0.000 2.436 237 Q HA -0.153 4.188 4.340 0.002 0.000 0.209 237 Q C 1.422 177.425 176.000 0.004 0.000 0.965 237 Q CA 1.427 57.237 55.803 0.012 0.000 0.910 237 Q CB -0.402 28.341 28.738 0.009 0.000 0.980 237 Q HN 0.621 nan 8.270 nan 0.000 0.491 238 E N 0.526 120.733 120.200 0.011 0.000 2.460 238 E HA 0.201 4.552 4.350 0.002 0.000 0.200 238 E C 0.014 176.609 176.600 -0.008 0.000 1.011 238 E CA -0.303 56.099 56.400 0.002 0.000 0.912 238 E CB 0.466 30.175 29.700 0.014 0.000 0.953 238 E HN 0.309 nan 8.360 nan 0.000 0.494 239 L N 2.127 123.353 121.223 0.004 0.000 2.464 239 L HA 0.203 4.544 4.340 0.002 0.000 0.264 239 L C -2.040 174.782 176.870 -0.081 0.000 1.199 239 L CA -2.013 52.827 54.840 0.001 0.000 0.818 239 L CB -0.248 41.851 42.059 0.067 0.000 1.102 239 L HN -0.227 nan 8.230 nan 0.000 0.473 240 P HA -0.016 nan 4.420 nan 0.000 0.265 240 P C 0.682 177.821 177.300 -0.268 0.000 1.193 240 P CA 0.166 63.035 63.100 -0.384 0.000 0.765 240 P CB 0.781 31.934 31.700 -0.912 0.000 0.823 241 G N 3.283 111.971 108.800 -0.186 0.000 2.469 241 G HA2 -0.286 3.675 3.960 0.002 0.000 0.219 241 G HA3 -0.286 3.675 3.960 0.002 0.000 0.219 241 G C 1.227 176.087 174.900 -0.066 0.000 1.150 241 G CA 0.955 45.998 45.100 -0.096 0.000 0.763 241 G HN 0.685 nan 8.290 nan 0.000 0.561 242 I N -3.090 117.403 120.570 -0.128 0.000 2.454 242 I HA -0.027 4.144 4.170 0.002 0.000 0.254 242 I C 2.169 178.412 176.117 0.209 0.000 1.156 242 I CA 1.027 62.325 61.300 -0.003 0.000 1.433 242 I CB -0.434 37.549 38.000 -0.030 0.000 1.082 242 I HN -0.049 nan 8.210 nan 0.000 0.432 243 F N 2.124 122.046 119.950 -0.046 0.000 2.179 243 F HA 0.251 4.779 4.527 0.001 0.000 0.292 243 F C 2.901 178.690 175.800 -0.019 0.000 1.089 243 F CA 0.377 58.355 58.000 -0.036 0.000 1.295 243 F CB -1.416 37.542 39.000 -0.070 0.000 1.041 243 F HN 0.091 nan 8.300 nan 0.000 0.487 244 A N 0.083 123.003 122.820 0.167 0.000 1.908 244 A HA -0.245 4.076 4.320 0.002 0.000 0.218 244 A C 2.163 179.790 177.584 0.072 0.000 1.181 244 A CA 1.798 53.889 52.037 0.091 0.000 0.627 244 A CB -0.942 18.087 19.000 0.048 0.000 0.818 244 A HN 0.460 nan 8.150 nan 0.000 0.445 245 Q N -0.809 119.032 119.800 0.069 0.000 2.084 245 Q HA -0.091 4.250 4.340 0.002 0.000 0.202 245 Q C 2.347 178.385 176.000 0.062 0.000 0.978 245 Q CA 1.421 57.257 55.803 0.055 0.000 0.844 245 Q CB -0.382 28.386 28.738 0.049 0.000 0.898 245 Q HN 0.684 nan 8.270 nan 0.000 0.426 246 A N 0.375 123.248 122.820 0.087 0.000 2.121 246 A HA -0.057 4.265 4.320 0.002 0.000 0.218 246 A C 1.648 179.259 177.584 0.046 0.000 1.154 246 A CA 0.844 52.924 52.037 0.072 0.000 0.679 246 A CB -0.155 18.902 19.000 0.095 0.000 0.795 246 A HN 0.277 nan 8.150 nan 0.000 0.458 247 L N 0.274 121.525 121.223 0.048 0.000 2.700 247 L HA 0.039 4.380 4.340 0.002 0.000 0.234 247 L C 2.191 179.076 176.870 0.026 0.000 1.156 247 L CA 0.556 55.412 54.840 0.027 0.000 0.946 247 L CB 0.118 42.194 42.059 0.028 0.000 1.216 247 L HN 0.476 nan 8.230 nan 0.000 0.493 248 S N -1.041 114.677 115.700 0.030 0.000 2.419 248 S HA -0.174 4.297 4.470 0.002 0.000 0.235 248 S C 1.573 176.184 174.600 0.019 0.000 1.019 248 S CA 1.673 59.889 58.200 0.025 0.000 0.982 248 S CB -0.519 62.696 63.200 0.025 0.000 0.789 248 S HN 0.543 nan 8.310 nan 0.000 0.490 249 T N -2.062 112.501 114.554 0.015 0.000 3.170 249 T HA 0.687 5.038 4.350 0.002 0.000 0.288 249 T C 0.328 175.031 174.700 0.005 0.000 0.992 249 T CA 0.015 62.121 62.100 0.011 0.000 0.909 249 T CB 0.119 68.993 68.868 0.010 0.000 1.133 249 T HN 0.537 nan 8.240 nan 0.000 0.530 250 A N 1.807 124.629 122.820 0.002 0.000 2.483 250 A HA 0.546 4.867 4.320 0.002 0.000 0.238 250 A C 0.217 177.796 177.584 -0.009 0.000 1.070 250 A CA -0.002 52.029 52.037 -0.010 0.000 0.770 250 A CB 0.271 19.258 19.000 -0.021 0.000 1.008 250 A HN 0.572 nan 8.150 nan 0.000 0.497 251 K N 0.527 120.916 120.400 -0.018 0.000 2.350 251 K HA 0.370 4.691 4.320 0.002 0.000 0.241 251 K C -0.440 176.141 176.600 -0.031 0.000 0.994 251 K CA -0.974 55.304 56.287 -0.015 0.000 0.839 251 K CB 1.839 34.333 32.500 -0.010 0.000 1.244 251 K HN 0.718 nan 8.250 nan 0.000 0.443 252 K N 0.399 120.784 120.400 -0.025 0.000 2.511 252 K HA -0.049 4.272 4.320 0.002 0.000 0.280 252 K C 0.624 177.192 176.600 -0.053 0.000 1.008 252 K CA 1.541 57.803 56.287 -0.042 0.000 1.050 252 K CB -0.114 32.373 32.500 -0.021 0.000 0.889 252 K HN 0.776 nan 8.250 nan 0.000 0.484 253 G N 3.075 111.825 108.800 -0.083 0.000 2.241 253 G HA2 -0.220 3.742 3.960 0.002 0.000 0.244 253 G HA3 -0.220 3.742 3.960 0.002 0.000 0.244 253 G C -0.388 174.453 174.900 -0.097 0.000 0.998 253 G CA 0.165 45.214 45.100 -0.086 0.000 0.621 253 G HN 0.728 nan 8.290 nan 0.000 0.519 254 D N 1.054 121.400 120.400 -0.090 0.000 2.399 254 D HA 0.440 5.082 4.640 0.002 0.000 0.241 254 D C 0.812 177.038 176.300 -0.123 0.000 1.133 254 D CA 0.194 54.145 54.000 -0.082 0.000 0.890 254 D CB 0.716 41.481 40.800 -0.059 0.000 1.201 254 D HN 0.171 nan 8.370 nan 0.000 0.432 255 I N 2.092 122.609 120.570 -0.088 0.000 2.339 255 I HA 0.263 4.434 4.170 0.002 0.000 0.290 255 I C -0.026 176.065 176.117 -0.043 0.000 0.994 255 I CA -0.713 60.536 61.300 -0.085 0.000 1.191 255 I CB 1.115 39.108 38.000 -0.012 0.000 1.343 255 I HN -0.018 nan 8.210 nan 0.000 0.458 256 V N 4.834 124.719 119.914 -0.047 0.000 2.604 256 V HA 0.986 5.107 4.120 0.002 0.000 0.305 256 V C 0.403 176.500 176.094 0.005 0.000 1.043 256 V CA -0.181 62.107 62.300 -0.021 0.000 0.888 256 V CB 1.536 33.339 31.823 -0.034 0.000 0.995 256 V HN 1.109 nan 8.190 nan 0.000 0.429 257 G N 5.127 113.944 108.800 0.028 0.000 2.331 257 G HA2 0.101 4.062 3.960 0.002 0.000 0.402 257 G HA3 0.101 4.062 3.960 0.002 0.000 0.402 257 G C -3.264 171.663 174.900 0.045 0.000 1.275 257 G CA -0.617 44.518 45.100 0.059 0.000 1.003 257 G HN 0.665 nan 8.290 nan 0.000 0.500 258 P HA 0.546 nan 4.420 nan 0.000 0.275 258 P C -0.468 176.982 177.300 0.249 0.000 1.227 258 P CA -0.031 63.147 63.100 0.130 0.000 0.781 258 P CB 0.928 32.636 31.700 0.014 0.000 0.906 259 I N 2.195 122.963 120.570 0.330 0.000 2.406 259 I HA 0.367 4.539 4.170 0.002 0.000 0.290 259 I C 0.682 177.063 176.117 0.440 0.000 0.999 259 I CA -1.115 60.395 61.300 0.351 0.000 1.124 259 I CB 1.825 40.017 38.000 0.320 0.000 1.289 259 I HN 0.239 nan 8.210 nan 0.000 0.441 260 R N 4.911 125.579 120.500 0.280 0.000 2.357 260 R HA 0.558 4.899 4.340 0.002 0.000 0.296 260 R C -0.372 175.976 176.300 0.079 0.000 1.052 260 R CA -0.055 56.029 56.100 -0.026 0.000 0.988 260 R CB 1.078 31.288 30.300 -0.150 0.000 1.025 260 R HN 0.814 nan 8.270 nan 0.000 0.469 261 S N 1.418 117.158 115.700 0.066 0.000 2.732 261 S HA 0.481 4.952 4.470 0.002 0.000 0.293 261 S C 0.832 175.435 174.600 0.004 0.000 1.159 261 S CA -0.495 57.760 58.200 0.092 0.000 0.847 261 S CB 1.239 64.588 63.200 0.248 0.000 1.169 261 S HN 0.601 nan 8.310 nan 0.000 0.501 262 G N -0.242 108.562 108.800 0.007 0.000 2.559 262 G HA2 0.038 4.000 3.960 0.002 0.000 0.216 262 G HA3 0.038 4.000 3.960 0.002 0.000 0.216 262 G C 1.049 175.948 174.900 -0.002 0.000 1.126 262 G CA 0.923 46.014 45.100 -0.015 0.000 0.778 262 G HN 1.363 nan 8.290 nan 0.000 0.543 263 V N -3.465 116.479 119.914 0.049 0.000 3.660 263 V HA 0.673 4.795 4.120 0.002 0.000 0.276 263 V C 1.001 177.071 176.094 -0.040 0.000 1.317 263 V CA 0.590 62.912 62.300 0.038 0.000 1.097 263 V CB -0.325 31.565 31.823 0.112 0.000 0.863 263 V HN 0.758 nan 8.190 nan 0.000 0.438 264 G N -0.056 108.669 108.800 -0.125 0.000 2.334 264 G HA2 0.222 4.183 3.960 0.002 0.000 0.249 264 G HA3 0.222 4.183 3.960 0.002 0.000 0.249 264 G C -1.529 173.104 174.900 -0.445 0.000 1.327 264 G CA -0.591 44.354 45.100 -0.259 0.000 0.979 264 G HN 0.122 nan 8.290 nan 0.000 0.471 265 F N 1.815 121.647 119.950 -0.197 0.000 2.443 265 F HA 0.667 5.194 4.527 0.001 0.000 0.335 265 F C 0.605 176.232 175.800 -0.289 0.000 1.104 265 F CA -0.417 57.509 58.000 -0.124 0.000 1.013 265 F CB 1.877 40.843 39.000 -0.057 0.000 1.136 265 F HN 0.306 nan 8.300 nan 0.000 0.470 266 H N 4.119 123.338 119.070 0.248 0.000 2.524 266 H HA 0.593 5.150 4.556 0.003 0.000 0.353 266 H C -0.781 174.562 175.328 0.025 0.000 1.136 266 H CA -0.646 55.466 56.048 0.106 0.000 1.193 266 H CB 2.509 32.341 29.762 0.117 0.000 1.558 266 H HN 0.428 nan 8.280 nan 0.000 0.515 267 I N 3.682 124.304 120.570 0.086 0.000 2.498 267 I HA 0.274 4.445 4.170 0.002 0.000 0.290 267 I C -0.594 175.618 176.117 0.157 0.000 1.032 267 I CA -0.510 60.856 61.300 0.109 0.000 1.073 267 I CB 2.078 40.161 38.000 0.138 0.000 1.251 267 I HN 0.191 nan 8.210 nan 0.000 0.426 268 L N 5.697 126.946 121.223 0.044 0.000 2.362 268 L HA 0.590 4.932 4.340 0.002 0.000 0.271 268 L C -0.532 176.178 176.870 -0.266 0.000 1.002 268 L CA -0.748 54.055 54.840 -0.062 0.000 0.818 268 L CB 2.282 44.249 42.059 -0.152 0.000 1.298 268 L HN 0.499 nan 8.230 nan 0.000 0.420 269 K N 1.537 121.617 120.400 -0.534 0.000 2.345 269 K HA 0.555 4.876 4.320 0.002 0.000 0.255 269 K C -1.341 175.021 176.600 -0.398 0.000 0.934 269 K CA -0.620 55.258 56.287 -0.680 0.000 0.801 269 K CB 2.110 33.792 32.500 -1.364 0.000 1.137 269 K HN 0.341 nan 8.250 nan 0.000 0.424 270 V N 5.321 125.068 119.914 -0.279 0.000 2.372 270 V HA 0.064 4.186 4.120 0.002 0.000 0.261 270 V C 0.548 176.517 176.094 -0.209 0.000 1.055 270 V CA -0.193 61.983 62.300 -0.206 0.000 0.930 270 V CB 0.481 32.224 31.823 -0.134 0.000 1.031 270 V HN 0.883 nan 8.190 nan 0.000 0.479 271 N N 2.935 121.490 118.700 -0.241 0.000 2.250 271 N HA 0.014 4.755 4.740 0.002 0.000 0.181 271 N C 0.199 175.598 175.510 -0.186 0.000 1.017 271 N CA 0.581 53.502 53.050 -0.215 0.000 0.866 271 N CB 0.263 38.602 38.487 -0.246 0.000 0.985 271 N HN 0.721 nan 8.380 nan 0.000 0.429 272 D N -1.240 119.015 120.400 -0.242 0.000 2.671 272 D HA 0.445 5.087 4.640 0.002 0.000 0.273 272 D C -1.904 174.345 176.300 -0.084 0.000 1.264 272 D CA -0.528 53.392 54.000 -0.133 0.000 0.788 272 D CB 1.119 41.853 40.800 -0.110 0.000 1.324 272 D HN -0.168 nan 8.370 nan 0.000 0.424 273 L N 0.538 121.865 121.223 0.174 0.000 2.518 273 L HA 0.741 5.083 4.340 0.002 0.000 0.257 273 L C -0.315 176.752 176.870 0.329 0.000 0.980 273 L CA -0.929 54.070 54.840 0.266 0.000 0.837 273 L CB 2.502 44.632 42.059 0.118 0.000 1.410 273 L HN 0.626 nan 8.230 nan 0.000 0.410 274 R N 0.000 120.664 120.500 0.273 0.000 2.786 274 R HA 0.000 4.341 4.340 0.002 0.000 0.208 274 R CA 0.000 56.157 56.100 0.096 0.000 0.921 274 R CB 0.000 30.264 30.300 -0.059 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535