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_C 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 0.000 174.747 174.700 0.079 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 0.051 0.000 0.612 173 E N 1.028 121.298 120.200 0.116 0.000 2.202 173 E HA 0.763 5.363 4.350 0.417 0.000 0.272 173 E C -0.831 175.954 176.600 0.308 0.000 0.951 173 E CA -1.044 55.480 56.400 0.208 0.000 0.813 173 E CB 2.173 31.988 29.700 0.192 0.000 1.151 173 E HN 0.514 nan 8.360 nan 0.000 0.398 174 L N 1.859 123.259 121.223 0.295 0.000 2.388 174 L HA 0.433 5.023 4.340 0.417 0.000 0.264 174 L C -0.494 176.318 176.870 -0.097 0.000 0.998 174 L CA -0.965 53.945 54.840 0.118 0.000 0.817 174 L CB 2.016 44.091 42.059 0.027 0.000 1.338 174 L HN 0.429 nan 8.230 nan 0.000 0.414 175 N N 3.092 121.466 118.700 -0.543 0.000 2.446 175 N HA 0.603 5.593 4.740 0.417 0.000 0.265 175 N C -1.629 173.614 175.510 -0.445 0.000 0.975 175 N CA -0.275 52.252 53.050 -0.873 0.000 0.928 175 N CB 1.257 38.766 38.487 -1.630 0.000 1.160 175 N HN 0.494 nan 8.380 nan 0.000 0.495 176 L N 1.109 122.159 121.223 -0.289 0.000 2.323 176 L HA 0.544 5.134 4.340 0.417 0.000 0.265 176 L C 0.109 176.907 176.870 -0.119 0.000 1.012 176 L CA -0.804 53.922 54.840 -0.189 0.000 0.820 176 L CB 2.079 44.071 42.059 -0.111 0.000 1.334 176 L HN 0.341 nan 8.230 nan 0.000 0.427 177 S N -0.455 115.182 115.700 -0.106 0.000 2.536 177 S HA 0.582 5.302 4.470 0.417 0.000 0.298 177 S C -1.392 173.333 174.600 0.209 0.000 1.083 177 S CA -0.546 57.692 58.200 0.063 0.000 0.995 177 S CB 1.626 64.880 63.200 0.090 0.000 1.058 177 S HN 0.590 nan 8.310 nan 0.000 0.488 178 H N 1.659 120.872 119.070 0.238 0.000 2.930 178 H HA 0.622 5.426 4.556 0.413 0.000 0.371 178 H C -1.845 173.617 175.328 0.223 0.000 1.169 178 H CA -0.624 55.558 56.048 0.224 0.000 1.157 178 H CB 1.038 30.878 29.762 0.130 0.000 1.789 178 H HN 0.547 nan 8.280 nan 0.000 0.547 179 I N 4.668 124.954 120.570 -0.473 0.000 2.533 179 I HA 0.161 4.581 4.170 0.417 0.000 0.290 179 I C -1.055 174.740 176.117 -0.536 0.000 1.056 179 I CA -0.980 60.099 61.300 -0.368 0.000 1.057 179 I CB 2.408 40.247 38.000 -0.267 0.000 1.240 179 I HN 0.306 nan 8.210 nan 0.000 0.423 180 L N 7.901 128.978 121.223 -0.243 0.000 2.305 180 L HA 0.575 5.165 4.340 0.417 0.000 0.284 180 L C -1.107 175.708 176.870 -0.091 0.000 1.013 180 L CA -0.225 54.521 54.840 -0.156 0.000 0.819 180 L CB 1.173 43.272 42.059 0.067 0.000 1.227 180 L HN 0.315 nan 8.230 nan 0.000 0.417 181 I N 7.855 128.373 120.570 -0.087 0.000 2.330 181 I HA 0.364 4.784 4.170 0.417 0.000 0.286 181 I C -2.132 173.985 176.117 0.000 0.000 1.025 181 I CA -2.161 59.133 61.300 -0.009 0.000 1.197 181 I CB 0.912 38.930 38.000 0.030 0.000 1.358 181 I HN 0.488 nan 8.210 nan 0.000 0.467 182 P HA 0.358 nan 4.420 nan 0.000 0.274 182 P C -0.920 176.389 177.300 0.015 0.000 1.231 182 P CA -0.267 62.830 63.100 -0.004 0.000 0.790 182 P CB 1.754 33.458 31.700 0.006 0.000 0.951 183 L N 2.449 123.669 121.223 -0.005 0.000 2.445 183 L HA 0.476 5.066 4.340 0.417 0.000 0.262 183 L C -2.120 174.747 176.870 -0.006 0.000 0.974 183 L CA -2.290 52.550 54.840 -0.000 0.000 0.822 183 L CB 2.693 44.736 42.059 -0.027 0.000 1.339 183 L HN 0.297 nan 8.230 nan 0.000 0.409 184 P HA 0.073 nan 4.420 nan 0.000 0.275 184 P C 0.189 177.485 177.300 -0.006 0.000 1.266 184 P CA -0.314 62.786 63.100 0.000 0.000 0.793 184 P CB 1.064 32.767 31.700 0.005 0.000 1.074 185 E N 0.189 120.386 120.200 -0.005 0.000 2.097 185 E HA -0.177 4.423 4.350 0.417 0.000 0.196 185 E C 0.043 176.637 176.600 -0.010 0.000 1.000 185 E CA 1.074 57.468 56.400 -0.009 0.000 0.804 185 E CB 0.001 29.698 29.700 -0.006 0.000 0.740 185 E HN 0.340 nan 8.360 nan 0.000 0.454 186 N N 1.656 120.353 118.700 -0.005 0.000 2.804 186 N HA 0.230 5.220 4.740 0.417 0.000 0.251 186 N C -2.543 172.968 175.510 0.002 0.000 1.250 186 N CA -0.882 52.166 53.050 -0.003 0.000 0.820 186 N CB 1.643 40.130 38.487 -0.001 0.000 1.156 186 N HN 0.201 nan 8.380 nan 0.000 0.512 187 P HA 0.157 nan 4.420 nan 0.000 0.277 187 P C 0.233 177.543 177.300 0.017 0.000 1.240 187 P CA -0.149 62.958 63.100 0.012 0.000 0.798 187 P CB 0.897 32.606 31.700 0.016 0.000 0.979 188 T N -1.951 112.614 114.554 0.020 0.000 2.828 188 T HA 0.115 4.715 4.350 0.417 0.000 0.290 188 T C 1.532 176.249 174.700 0.029 0.000 1.019 188 T CA 0.040 62.152 62.100 0.020 0.000 1.031 188 T CB -0.015 68.864 68.868 0.017 0.000 1.001 188 T HN 0.441 nan 8.240 nan 0.000 0.531 189 S N 0.483 116.199 115.700 0.027 0.000 2.399 189 S HA -0.145 4.575 4.470 0.417 0.000 0.231 189 S C 1.307 175.928 174.600 0.035 0.000 1.022 189 S CA 1.035 59.255 58.200 0.035 0.000 0.983 189 S CB -0.626 62.590 63.200 0.028 0.000 0.803 189 S HN 0.757 nan 8.310 nan 0.000 0.480 190 D N 1.890 122.305 120.400 0.026 0.000 2.117 190 D HA -0.066 4.824 4.640 0.417 0.000 0.198 190 D C 2.298 178.615 176.300 0.028 0.000 0.982 190 D CA 1.243 55.255 54.000 0.021 0.000 0.828 190 D CB -0.466 40.342 40.800 0.014 0.000 0.967 190 D HN 0.592 nan 8.370 nan 0.000 0.464 191 Q N 0.154 119.974 119.800 0.034 0.000 2.084 191 Q HA -0.088 4.501 4.340 0.417 0.000 0.202 191 Q C 2.373 178.418 176.000 0.075 0.000 0.978 191 Q CA 0.827 56.656 55.803 0.042 0.000 0.844 191 Q CB 0.022 28.782 28.738 0.037 0.000 0.898 191 Q HN 0.141 nan 8.270 nan 0.000 0.426 192 V N 1.835 121.806 119.914 0.095 0.000 2.295 192 V HA -0.270 4.100 4.120 0.417 0.000 0.246 192 V C 1.789 177.977 176.094 0.158 0.000 1.049 192 V CA 1.769 64.178 62.300 0.181 0.000 1.024 192 V CB -0.585 31.336 31.823 0.163 0.000 0.648 192 V HN 0.414 nan 8.190 nan 0.000 0.447 193 N N 0.041 118.784 118.700 0.071 0.000 2.166 193 N HA -0.205 4.785 4.740 0.417 0.000 0.186 193 N C 1.911 177.405 175.510 -0.027 0.000 1.019 193 N CA 1.675 54.731 53.050 0.011 0.000 0.856 193 N CB -0.252 38.238 38.487 0.005 0.000 0.993 193 N HN 0.689 nan 8.380 nan 0.000 0.426 194 E N 0.767 120.965 120.200 -0.004 0.000 2.047 194 E HA -0.081 4.519 4.350 0.417 0.000 0.191 194 E C 1.851 178.426 176.600 -0.042 0.000 0.987 194 E CA 1.058 57.444 56.400 -0.023 0.000 0.799 194 E CB -0.010 29.687 29.700 -0.004 0.000 0.752 194 E HN 0.303 nan 8.360 nan 0.000 0.449 195 A N 1.105 123.932 122.820 0.011 0.000 1.898 195 A HA -0.238 4.332 4.320 0.417 0.000 0.216 195 A C 2.082 179.554 177.584 -0.187 0.000 1.181 195 A CA 1.713 53.770 52.037 0.034 0.000 0.620 195 A CB -0.639 18.507 19.000 0.242 0.000 0.819 195 A HN 0.466 nan 8.150 nan 0.000 0.442 196 E N -0.091 119.853 120.200 -0.427 0.000 2.077 196 E HA -0.150 4.450 4.350 0.417 0.000 0.193 196 E C 2.097 178.403 176.600 -0.490 0.000 0.989 196 E CA 1.390 57.199 56.400 -0.985 0.000 0.800 196 E CB -0.115 29.078 29.700 -0.846 0.000 0.746 196 E HN 0.533 nan 8.360 nan 0.000 0.452 197 S N 0.478 116.012 115.700 -0.276 0.000 2.382 197 S HA -0.192 4.528 4.470 0.417 0.000 0.228 197 S C 1.892 176.380 174.600 -0.186 0.000 1.027 197 S CA 1.263 59.349 58.200 -0.190 0.000 0.991 197 S CB -0.199 62.926 63.200 -0.125 0.000 0.823 197 S HN 0.348 nan 8.310 nan 0.000 0.469 198 Q N 0.698 120.387 119.800 -0.185 0.000 2.084 198 Q HA -0.044 4.546 4.340 0.417 0.000 0.202 198 Q C 2.549 178.421 176.000 -0.214 0.000 0.978 198 Q CA 1.385 57.072 55.803 -0.193 0.000 0.844 198 Q CB -0.369 28.270 28.738 -0.165 0.000 0.898 198 Q HN 0.597 nan 8.270 nan 0.000 0.426 199 A N 1.333 124.020 122.820 -0.221 0.000 1.902 199 A HA -0.204 4.366 4.320 0.417 0.000 0.217 199 A C 2.010 179.497 177.584 -0.162 0.000 1.181 199 A CA 1.357 53.283 52.037 -0.185 0.000 0.623 199 A CB -0.392 18.485 19.000 -0.206 0.000 0.818 199 A HN 0.211 nan 8.150 nan 0.000 0.443 200 R N -0.568 119.816 120.500 -0.192 0.000 2.092 200 R HA -0.046 4.543 4.340 0.417 0.000 0.231 200 R C 2.462 178.698 176.300 -0.107 0.000 1.119 200 R CA 1.133 57.152 56.100 -0.135 0.000 0.970 200 R CB -0.445 29.770 30.300 -0.142 0.000 0.864 200 R HN 0.512 nan 8.270 nan 0.000 0.440 201 A N 1.237 123.981 122.820 -0.127 0.000 1.902 201 A HA -0.130 4.440 4.320 0.417 0.000 0.217 201 A C 2.134 179.653 177.584 -0.108 0.000 1.181 201 A CA 1.173 53.142 52.037 -0.113 0.000 0.623 201 A CB -0.436 18.482 19.000 -0.136 0.000 0.818 201 A HN 0.175 nan 8.150 nan 0.000 0.443 202 I N -0.513 119.972 120.570 -0.141 0.000 2.252 202 I HA -0.202 4.218 4.170 0.417 0.000 0.245 202 I C 2.331 178.425 176.117 -0.038 0.000 1.102 202 I CA 0.991 62.220 61.300 -0.118 0.000 1.385 202 I CB -0.333 37.569 38.000 -0.164 0.000 1.064 202 I HN 0.146 nan 8.210 nan 0.000 0.414 203 V N 0.951 120.849 119.914 -0.026 0.000 2.287 203 V HA -0.344 4.026 4.120 0.417 0.000 0.248 203 V C 2.254 178.356 176.094 0.013 0.000 1.053 203 V CA 2.417 64.728 62.300 0.018 0.000 1.027 203 V CB -0.658 31.166 31.823 0.001 0.000 0.646 203 V HN 0.476 nan 8.190 nan 0.000 0.447 204 D N -0.441 119.951 120.400 -0.014 0.000 2.104 204 D HA -0.212 4.678 4.640 0.417 0.000 0.194 204 D C 2.269 178.568 176.300 -0.002 0.000 0.994 204 D CA 1.675 55.667 54.000 -0.013 0.000 0.830 204 D CB -0.111 40.672 40.800 -0.028 0.000 0.959 204 D HN 0.530 nan 8.370 nan 0.000 0.452 205 Q N -0.293 119.504 119.800 -0.005 0.000 2.050 205 Q HA -0.076 4.514 4.340 0.417 0.000 0.202 205 Q C 2.307 178.327 176.000 0.034 0.000 0.980 205 Q CA 1.437 57.244 55.803 0.006 0.000 0.840 205 Q CB -0.224 28.512 28.738 -0.003 0.000 0.898 205 Q HN 0.353 nan 8.270 nan 0.000 0.424 206 A N 1.252 124.110 122.820 0.063 0.000 1.933 206 A HA -0.188 4.382 4.320 0.417 0.000 0.218 206 A C 1.956 179.590 177.584 0.083 0.000 1.175 206 A CA 1.292 53.408 52.037 0.131 0.000 0.628 206 A CB -0.355 18.807 19.000 0.270 0.000 0.814 206 A HN 0.196 nan 8.150 nan 0.000 0.444 207 R N -0.772 119.758 120.500 0.049 0.000 2.235 207 R HA -0.008 4.582 4.340 0.417 0.000 0.213 207 R C 0.370 176.679 176.300 0.016 0.000 1.059 207 R CA 1.061 57.175 56.100 0.023 0.000 0.997 207 R CB -0.174 30.132 30.300 0.011 0.000 0.884 207 R HN 0.482 nan 8.270 nan 0.000 0.462 208 N N -0.714 117.997 118.700 0.019 0.000 2.295 208 N HA 0.108 5.098 4.740 0.417 0.000 0.221 208 N C 0.334 175.854 175.510 0.016 0.000 1.129 208 N CA 0.561 53.618 53.050 0.012 0.000 0.836 208 N CB 1.456 39.947 38.487 0.007 0.000 1.040 208 N HN 0.292 nan 8.380 nan 0.000 0.494 209 G N -0.856 107.959 108.800 0.025 0.000 2.176 209 G HA2 -0.247 3.963 3.960 0.417 0.000 0.232 209 G HA3 -0.247 3.963 3.960 0.417 0.000 0.232 209 G C 0.365 175.286 174.900 0.036 0.000 0.986 209 G CA -0.067 45.049 45.100 0.026 0.000 0.643 209 G HN 0.568 nan 8.290 nan 0.000 0.522 210 A N 0.438 123.284 122.820 0.042 0.000 2.483 210 A HA 0.431 5.000 4.320 0.417 0.000 0.238 210 A C 0.585 178.209 177.584 0.066 0.000 1.070 210 A CA 0.662 52.724 52.037 0.042 0.000 0.770 210 A CB 0.241 19.262 19.000 0.034 0.000 1.008 210 A HN 0.466 nan 8.150 nan 0.000 0.497 211 D N 1.771 122.199 120.400 0.047 0.000 2.363 211 D HA -0.015 4.875 4.640 0.417 0.000 0.263 211 D C 0.671 177.020 176.300 0.081 0.000 1.258 211 D CA 0.112 54.149 54.000 0.062 0.000 0.907 211 D CB 0.069 40.886 40.800 0.028 0.000 1.107 211 D HN 0.471 nan 8.370 nan 0.000 0.495 212 F N 3.764 123.705 119.950 -0.014 0.000 2.126 212 F HA -0.060 4.727 4.527 0.433 0.000 0.299 212 F C 2.234 178.026 175.800 -0.014 0.000 1.096 212 F CA 1.949 59.940 58.000 -0.015 0.000 1.255 212 F CB -0.148 38.837 39.000 -0.025 0.000 0.997 212 F HN 0.521 nan 8.300 nan 0.000 0.479 213 G N -0.144 108.731 108.800 0.125 0.000 2.440 213 G HA2 -0.272 3.938 3.960 0.417 0.000 0.218 213 G HA3 -0.272 3.938 3.960 0.417 0.000 0.218 213 G C 1.760 176.625 174.900 -0.058 0.000 1.154 213 G CA 0.863 45.986 45.100 0.038 0.000 0.767 213 G HN 0.316 nan 8.290 nan 0.000 0.552 214 K N -0.202 120.164 120.400 -0.057 0.000 2.097 214 K HA 0.116 4.686 4.320 0.417 0.000 0.205 214 K C 2.502 179.007 176.600 -0.157 0.000 1.050 214 K CA 0.546 56.779 56.287 -0.089 0.000 0.938 214 K CB -0.247 32.218 32.500 -0.059 0.000 0.718 214 K HN 0.267 nan 8.250 nan 0.000 0.442 215 L N 0.499 121.612 121.223 -0.183 0.000 2.083 215 L HA -0.191 4.399 4.340 0.417 0.000 0.209 215 L C 2.573 179.295 176.870 -0.247 0.000 1.083 215 L CA 1.125 55.849 54.840 -0.194 0.000 0.752 215 L CB -0.530 41.370 42.059 -0.264 0.000 0.899 215 L HN 0.204 nan 8.230 nan 0.000 0.433 216 A N 0.228 122.854 122.820 -0.324 0.000 1.898 216 A HA -0.159 4.411 4.320 0.417 0.000 0.216 216 A C 2.208 179.702 177.584 -0.151 0.000 1.181 216 A CA 1.358 53.255 52.037 -0.235 0.000 0.620 216 A CB -0.616 18.275 19.000 -0.182 0.000 0.819 216 A HN 0.330 nan 8.150 nan 0.000 0.442 217 I N -0.272 120.212 120.570 -0.144 0.000 2.208 217 I HA -0.300 4.120 4.170 0.417 0.000 0.245 217 I C 2.853 178.865 176.117 -0.175 0.000 1.097 217 I CA 1.245 62.472 61.300 -0.120 0.000 1.363 217 I CB -0.233 37.709 38.000 -0.098 0.000 1.051 217 I HN 0.373 nan 8.210 nan 0.000 0.413 218 A N -0.515 122.124 122.820 -0.302 0.000 2.016 218 A HA -0.125 4.445 4.320 0.417 0.000 0.217 218 A C 1.736 178.984 177.584 -0.560 0.000 1.162 218 A CA 1.335 53.081 52.037 -0.484 0.000 0.662 218 A CB -0.610 17.964 19.000 -0.710 0.000 0.812 218 A HN 0.558 nan 8.150 nan 0.000 0.450 219 H N -2.344 116.669 119.070 -0.096 0.000 3.400 219 H HA 0.265 5.071 4.556 0.415 0.000 0.251 219 H C 0.752 176.029 175.328 -0.085 0.000 1.040 219 H CA 0.328 56.322 56.048 -0.090 0.000 1.175 219 H CB 0.376 30.071 29.762 -0.112 0.000 1.487 219 H HN 0.331 nan 8.280 nan 0.000 0.505 220 S N 0.662 116.360 115.700 -0.003 0.000 2.564 220 S HA 0.360 5.080 4.470 0.417 0.000 0.278 220 S C 1.233 175.840 174.600 0.011 0.000 1.333 220 S CA 0.104 58.297 58.200 -0.011 0.000 1.048 220 S CB 0.835 64.019 63.200 -0.026 0.000 0.900 220 S HN 0.465 nan 8.310 nan 0.000 0.505 221 A N 3.277 126.112 122.820 0.025 0.000 2.348 221 A HA 0.250 4.820 4.320 0.417 0.000 0.224 221 A C 0.391 178.008 177.584 0.055 0.000 1.227 221 A CA 0.052 52.108 52.037 0.032 0.000 0.885 221 A CB -0.394 18.622 19.000 0.026 0.000 0.933 221 A HN 0.906 nan 8.150 nan 0.000 0.506 222 D N -1.446 119.007 120.400 0.089 0.000 2.423 222 D HA 0.195 5.085 4.640 0.417 0.000 0.255 222 D C 0.645 176.994 176.300 0.082 0.000 1.174 222 D CA -0.464 53.604 54.000 0.113 0.000 1.008 222 D CB 0.301 41.224 40.800 0.204 0.000 1.101 222 D HN 0.124 nan 8.370 nan 0.000 0.516 223 Q N -1.178 118.666 119.800 0.073 0.000 2.500 223 Q HA -0.085 4.505 4.340 0.417 0.000 0.213 223 Q C 0.753 176.785 176.000 0.054 0.000 0.974 223 Q CA 0.672 56.507 55.803 0.052 0.000 0.918 223 Q CB 0.078 28.841 28.738 0.042 0.000 0.980 223 Q HN 0.448 nan 8.270 nan 0.000 0.505 224 Q N -0.961 118.884 119.800 0.075 0.000 2.282 224 Q HA 0.197 4.787 4.340 0.417 0.000 0.206 224 Q C 1.564 177.602 176.000 0.064 0.000 0.878 224 Q CA 0.390 56.236 55.803 0.073 0.000 0.944 224 Q CB 0.343 29.139 28.738 0.096 0.000 1.100 224 Q HN 0.305 nan 8.270 nan 0.000 0.509 225 A N 1.246 124.098 122.820 0.053 0.000 1.892 225 A HA -0.172 4.398 4.320 0.417 0.000 0.218 225 A C 1.973 179.558 177.584 0.002 0.000 1.188 225 A CA 1.279 53.329 52.037 0.022 0.000 0.631 225 A CB -0.703 18.302 19.000 0.008 0.000 0.822 225 A HN 0.382 nan 8.150 nan 0.000 0.447 226 L N -0.196 121.031 121.223 0.005 0.000 2.549 226 L HA -0.069 4.521 4.340 0.417 0.000 0.229 226 L C 0.872 177.745 176.870 0.006 0.000 1.158 226 L CA 0.408 55.246 54.840 -0.002 0.000 0.842 226 L CB -0.442 41.617 42.059 -0.000 0.000 0.952 226 L HN 0.368 nan 8.230 nan 0.000 0.452 227 N N 0.417 119.128 118.700 0.019 0.000 2.279 227 N HA 0.104 5.094 4.740 0.417 0.000 0.226 227 N C 1.230 176.759 175.510 0.032 0.000 1.126 227 N CA 0.772 53.837 53.050 0.025 0.000 0.846 227 N CB 0.961 39.468 38.487 0.033 0.000 1.050 227 N HN 0.307 nan 8.380 nan 0.000 0.502 228 G N 0.638 109.451 108.800 0.022 0.000 2.179 228 G HA2 -0.293 3.917 3.960 0.417 0.000 0.257 228 G HA3 -0.293 3.917 3.960 0.417 0.000 0.257 228 G C 0.939 175.885 174.900 0.077 0.000 1.010 228 G CA 0.619 45.736 45.100 0.029 0.000 0.736 228 G HN 0.679 nan 8.290 nan 0.000 0.513 229 G N -1.517 107.331 108.800 0.080 0.000 2.155 229 G HA2 -0.294 3.916 3.960 0.417 0.000 0.257 229 G HA3 -0.294 3.916 3.960 0.417 0.000 0.257 229 G C 0.345 175.339 174.900 0.156 0.000 0.983 229 G CA 1.026 46.213 45.100 0.145 0.000 0.676 229 G HN 1.237 nan 8.290 nan 0.000 0.528 230 Q N -0.531 119.328 119.800 0.098 0.000 2.274 230 Q HA 0.418 5.007 4.340 0.417 0.000 0.280 230 Q C 1.396 177.422 176.000 0.043 0.000 1.047 230 Q CA 0.169 56.004 55.803 0.053 0.000 0.907 230 Q CB 0.412 29.165 28.738 0.025 0.000 1.171 230 Q HN 0.312 nan 8.270 nan 0.000 0.381 231 M N 1.249 120.859 119.600 0.017 0.000 2.367 231 M HA 0.180 4.910 4.480 0.417 0.000 0.256 231 M C 0.875 177.170 176.300 -0.008 0.000 1.091 231 M CA 0.631 55.941 55.300 0.016 0.000 1.049 231 M CB -0.359 32.254 32.600 0.021 0.000 1.406 231 M HN 0.867 nan 8.290 nan 0.000 0.498 232 G N 0.576 109.335 108.800 -0.068 0.000 2.593 232 G HA2 -0.237 3.973 3.960 0.417 0.000 0.237 232 G HA3 -0.237 3.973 3.960 0.417 0.000 0.237 232 G C -1.196 173.612 174.900 -0.154 0.000 1.312 232 G CA -0.544 44.502 45.100 -0.090 0.000 0.896 232 G HN 0.417 nan 8.290 nan 0.000 0.574 233 W N 0.256 121.565 121.300 0.014 0.000 2.359 233 W HA 0.622 5.276 4.660 -0.010 0.000 0.344 233 W C 0.769 177.295 176.519 0.012 0.000 1.170 233 W CA 0.740 58.091 57.345 0.011 0.000 1.296 233 W CB 1.841 31.306 29.460 0.008 0.000 1.197 233 W HN 1.339 nan 8.180 nan 0.000 0.618 234 G N 0.761 109.754 108.800 0.322 0.000 2.489 234 G HA2 0.433 4.643 3.960 0.417 0.000 0.291 234 G HA3 0.433 4.643 3.960 0.417 0.000 0.291 234 G C -1.716 173.281 174.900 0.161 0.000 1.487 234 G CA -1.370 43.840 45.100 0.184 0.000 0.795 234 G HN 0.376 nan 8.290 nan 0.000 0.513 235 R N 0.042 120.605 120.500 0.105 0.000 2.531 235 R HA 0.379 4.969 4.340 0.417 0.000 0.273 235 R C 1.463 177.806 176.300 0.072 0.000 1.070 235 R CA -0.625 55.524 56.100 0.083 0.000 1.112 235 R CB 1.834 32.166 30.300 0.053 0.000 1.049 235 R HN 0.493 nan 8.270 nan 0.000 0.508 236 I N 1.765 122.374 120.570 0.066 0.000 2.361 236 I HA -0.311 4.109 4.170 0.417 0.000 0.251 236 I C 1.182 177.326 176.117 0.045 0.000 1.133 236 I CA 1.610 62.944 61.300 0.057 0.000 1.413 236 I CB 0.210 38.240 38.000 0.050 0.000 1.073 236 I HN 0.608 nan 8.210 nan 0.000 0.424 237 Q N 0.621 120.443 119.800 0.036 0.000 2.291 237 Q HA -0.175 4.415 4.340 0.417 0.000 0.205 237 Q C 1.729 177.741 176.000 0.020 0.000 0.970 237 Q CA 1.203 57.020 55.803 0.024 0.000 0.876 237 Q CB -0.130 28.619 28.738 0.019 0.000 0.935 237 Q HN 0.571 nan 8.270 nan 0.000 0.455 238 E N -0.552 119.666 120.200 0.030 0.000 2.442 238 E HA 0.057 4.657 4.350 0.417 0.000 0.195 238 E C -0.181 176.431 176.600 0.021 0.000 1.030 238 E CA -0.171 56.243 56.400 0.024 0.000 0.869 238 E CB 0.271 29.993 29.700 0.036 0.000 0.857 238 E HN 0.282 nan 8.360 nan 0.000 0.505 239 L N 1.799 123.042 121.223 0.034 0.000 2.464 239 L HA 0.183 4.773 4.340 0.417 0.000 0.264 239 L C -1.999 174.859 176.870 -0.020 0.000 1.199 239 L CA -1.982 52.884 54.840 0.043 0.000 0.818 239 L CB -0.081 42.040 42.059 0.103 0.000 1.102 239 L HN -0.185 nan 8.230 nan 0.000 0.473 240 P HA 0.023 nan 4.420 nan 0.000 0.268 240 P C 0.612 177.811 177.300 -0.169 0.000 1.205 240 P CA -0.016 62.942 63.100 -0.236 0.000 0.771 240 P CB 0.812 32.168 31.700 -0.573 0.000 0.858 241 G N 2.752 111.472 108.800 -0.133 0.000 2.469 241 G HA2 -0.277 3.933 3.960 0.417 0.000 0.220 241 G HA3 -0.277 3.933 3.960 0.417 0.000 0.220 241 G C 1.210 176.073 174.900 -0.061 0.000 1.136 241 G CA 0.914 45.970 45.100 -0.073 0.000 0.759 241 G HN 0.690 nan 8.290 nan 0.000 0.562 242 I N -3.448 117.036 120.570 -0.142 0.000 2.567 242 I HA 0.021 4.441 4.170 0.417 0.000 0.257 242 I C 2.057 178.261 176.117 0.146 0.000 1.184 242 I CA 1.024 62.284 61.300 -0.067 0.000 1.451 242 I CB -0.349 37.555 38.000 -0.160 0.000 1.089 242 I HN -0.045 nan 8.210 nan 0.000 0.441 243 F N 1.915 121.837 119.950 -0.048 0.000 2.374 243 F HA 0.353 5.131 4.527 0.417 0.000 0.291 243 F C 2.821 178.612 175.800 -0.014 0.000 1.084 243 F CA 0.129 58.111 58.000 -0.030 0.000 1.413 243 F CB -1.239 37.736 39.000 -0.040 0.000 1.099 243 F HN 0.075 nan 8.300 nan 0.000 0.534 244 A N 0.196 123.119 122.820 0.171 0.000 1.908 244 A HA -0.245 4.325 4.320 0.417 0.000 0.218 244 A C 2.154 179.783 177.584 0.075 0.000 1.181 244 A CA 1.826 53.920 52.037 0.095 0.000 0.627 244 A CB -0.868 18.164 19.000 0.054 0.000 0.818 244 A HN 0.447 nan 8.150 nan 0.000 0.445 245 Q N -0.714 119.130 119.800 0.074 0.000 2.020 245 Q HA -0.087 4.503 4.340 0.417 0.000 0.202 245 Q C 2.404 178.442 176.000 0.063 0.000 0.982 245 Q CA 1.463 57.300 55.803 0.057 0.000 0.838 245 Q CB -0.413 28.355 28.738 0.050 0.000 0.899 245 Q HN 0.668 nan 8.270 nan 0.000 0.423 246 A N 0.529 123.403 122.820 0.090 0.000 2.070 246 A HA -0.092 4.478 4.320 0.417 0.000 0.220 246 A C 1.827 179.432 177.584 0.036 0.000 1.159 246 A CA 1.024 53.103 52.037 0.070 0.000 0.656 246 A CB -0.281 18.776 19.000 0.094 0.000 0.800 246 A HN 0.288 nan 8.150 nan 0.000 0.453 247 L N 0.079 121.326 121.223 0.039 0.000 2.640 247 L HA -0.006 4.584 4.340 0.417 0.000 0.230 247 L C 2.506 179.387 176.870 0.018 0.000 1.123 247 L CA 0.647 55.495 54.840 0.014 0.000 0.900 247 L CB -0.061 42.005 42.059 0.011 0.000 1.146 247 L HN 0.518 nan 8.230 nan 0.000 0.484 248 S N -0.281 115.435 115.700 0.027 0.000 2.381 248 S HA -0.256 4.464 4.470 0.417 0.000 0.230 248 S C 1.745 176.355 174.600 0.016 0.000 1.052 248 S CA 2.128 60.342 58.200 0.023 0.000 1.068 248 S CB -0.917 62.297 63.200 0.024 0.000 0.918 248 S HN 0.547 nan 8.310 nan 0.000 0.448 249 T N -1.119 113.442 114.554 0.012 0.000 3.134 249 T HA 0.710 5.310 4.350 0.417 0.000 0.260 249 T C 0.366 175.067 174.700 0.000 0.000 1.027 249 T CA -0.024 62.080 62.100 0.007 0.000 0.913 249 T CB 0.061 68.933 68.868 0.007 0.000 1.046 249 T HN 0.615 nan 8.240 nan 0.000 0.553 250 A N 2.170 124.988 122.820 -0.004 0.000 2.386 250 A HA 0.600 5.170 4.320 0.417 0.000 0.248 250 A C 0.388 177.962 177.584 -0.017 0.000 1.082 250 A CA -0.715 51.312 52.037 -0.017 0.000 0.789 250 A CB 0.423 19.404 19.000 -0.031 0.000 1.025 250 A HN 0.742 nan 8.150 nan 0.000 0.490 251 K N 1.078 121.463 120.400 -0.024 0.000 2.352 251 K HA 0.534 5.104 4.320 0.417 0.000 0.240 251 K C -0.385 176.192 176.600 -0.037 0.000 1.017 251 K CA -0.975 55.299 56.287 -0.021 0.000 0.851 251 K CB 1.151 33.642 32.500 -0.014 0.000 1.261 251 K HN 0.536 nan 8.250 nan 0.000 0.451 252 K N 0.116 120.498 120.400 -0.031 0.000 2.511 252 K HA 0.004 4.574 4.320 0.417 0.000 0.280 252 K C 0.540 177.105 176.600 -0.057 0.000 1.008 252 K CA 1.629 57.889 56.287 -0.046 0.000 1.050 252 K CB -0.377 32.108 32.500 -0.025 0.000 0.889 252 K HN 0.898 nan 8.250 nan 0.000 0.484 253 G N 3.128 111.875 108.800 -0.087 0.000 2.217 253 G HA2 -0.211 3.999 3.960 0.417 0.000 0.246 253 G HA3 -0.211 3.999 3.960 0.417 0.000 0.246 253 G C -0.334 174.505 174.900 -0.100 0.000 0.990 253 G CA 0.156 45.203 45.100 -0.090 0.000 0.627 253 G HN 0.731 nan 8.290 nan 0.000 0.522 254 D N 0.965 121.308 120.400 -0.096 0.000 2.399 254 D HA 0.432 5.322 4.640 0.417 0.000 0.241 254 D C 0.795 177.016 176.300 -0.132 0.000 1.133 254 D CA 0.170 54.116 54.000 -0.089 0.000 0.890 254 D CB 0.731 41.490 40.800 -0.069 0.000 1.201 254 D HN 0.145 nan 8.370 nan 0.000 0.432 255 I N 2.121 122.632 120.570 -0.098 0.000 2.354 255 I HA 0.221 4.641 4.170 0.417 0.000 0.292 255 I C -0.057 176.023 176.117 -0.061 0.000 0.989 255 I CA -0.702 60.538 61.300 -0.099 0.000 1.188 255 I CB 1.231 39.217 38.000 -0.023 0.000 1.342 255 I HN -0.028 nan 8.210 nan 0.000 0.457 256 V N 5.197 125.068 119.914 -0.072 0.000 2.448 256 V HA 0.963 5.333 4.120 0.417 0.000 0.295 256 V C 0.417 176.501 176.094 -0.016 0.000 1.025 256 V CA -0.219 62.053 62.300 -0.047 0.000 0.859 256 V CB 1.217 32.994 31.823 -0.077 0.000 0.988 256 V HN 1.104 nan 8.190 nan 0.000 0.431 257 G N 5.931 114.742 108.800 0.018 0.000 2.334 257 G HA2 0.156 4.366 3.960 0.417 0.000 0.315 257 G HA3 0.156 4.366 3.960 0.417 0.000 0.315 257 G C -3.427 171.503 174.900 0.051 0.000 1.284 257 G CA -0.966 44.169 45.100 0.058 0.000 0.985 257 G HN 0.574 nan 8.290 nan 0.000 0.504 258 P HA 0.548 nan 4.420 nan 0.000 0.271 258 P C -0.316 177.135 177.300 0.252 0.000 1.216 258 P CA -0.118 63.074 63.100 0.153 0.000 0.776 258 P CB 0.619 32.367 31.700 0.080 0.000 0.881 259 I N 2.551 123.314 120.570 0.322 0.000 2.362 259 I HA 0.373 4.793 4.170 0.417 0.000 0.289 259 I C 0.706 177.063 176.117 0.400 0.000 0.994 259 I CA -0.861 60.635 61.300 0.327 0.000 1.158 259 I CB 1.529 39.723 38.000 0.323 0.000 1.315 259 I HN 0.207 nan 8.210 nan 0.000 0.451 260 R N 4.933 125.578 120.500 0.242 0.000 2.297 260 R HA 0.511 5.101 4.340 0.417 0.000 0.308 260 R C -0.193 176.118 176.300 0.018 0.000 1.029 260 R CA -0.126 55.943 56.100 -0.052 0.000 0.929 260 R CB 1.163 31.341 30.300 -0.204 0.000 1.046 260 R HN 0.855 nan 8.270 nan 0.000 0.461 261 S N 1.746 117.463 115.700 0.029 0.000 2.810 261 S HA 0.417 5.137 4.470 0.417 0.000 0.315 261 S C 0.947 175.530 174.600 -0.029 0.000 1.138 261 S CA -0.461 57.759 58.200 0.033 0.000 0.889 261 S CB 1.449 64.732 63.200 0.138 0.000 1.236 261 S HN 0.633 nan 8.310 nan 0.000 0.548 262 G N -0.430 108.358 108.800 -0.021 0.000 2.679 262 G HA2 0.082 4.292 3.960 0.417 0.000 0.212 262 G HA3 0.082 4.292 3.960 0.417 0.000 0.212 262 G C 0.964 175.851 174.900 -0.021 0.000 1.137 262 G CA 0.808 45.888 45.100 -0.034 0.000 0.787 262 G HN 1.376 nan 8.290 nan 0.000 0.534 263 V N -3.653 116.276 119.914 0.025 0.000 3.528 263 V HA 0.703 5.073 4.120 0.417 0.000 0.294 263 V C 0.782 176.855 176.094 -0.036 0.000 1.404 263 V CA 0.439 62.751 62.300 0.020 0.000 1.065 263 V CB -0.318 31.547 31.823 0.070 0.000 0.904 263 V HN 0.769 nan 8.190 nan 0.000 0.435 264 G N 0.088 108.821 108.800 -0.113 0.000 2.332 264 G HA2 0.238 4.447 3.960 0.417 0.000 0.265 264 G HA3 0.238 4.447 3.960 0.417 0.000 0.265 264 G C -1.532 173.133 174.900 -0.392 0.000 1.329 264 G CA -0.618 44.344 45.100 -0.231 0.000 0.949 264 G HN 0.147 nan 8.290 nan 0.000 0.476 265 F N 1.644 121.510 119.950 -0.141 0.000 2.469 265 F HA 0.662 5.438 4.527 0.415 0.000 0.332 265 F C 0.664 176.342 175.800 -0.203 0.000 1.103 265 F CA -0.422 57.547 58.000 -0.052 0.000 0.979 265 F CB 1.927 40.912 39.000 -0.025 0.000 1.137 265 F HN 0.325 nan 8.300 nan 0.000 0.463 266 H N 4.031 123.258 119.070 0.262 0.000 2.569 266 H HA 0.622 5.428 4.556 0.416 0.000 0.357 266 H C -0.804 174.534 175.328 0.017 0.000 1.153 266 H CA -0.712 55.409 56.048 0.123 0.000 1.193 266 H CB 2.643 32.603 29.762 0.331 0.000 1.602 266 H HN 0.422 nan 8.280 nan 0.000 0.523 267 I N 3.510 124.082 120.570 0.003 0.000 2.498 267 I HA 0.263 4.683 4.170 0.417 0.000 0.290 267 I C -0.703 175.450 176.117 0.060 0.000 1.032 267 I CA -0.512 60.818 61.300 0.050 0.000 1.073 267 I CB 2.191 40.255 38.000 0.108 0.000 1.251 267 I HN 0.188 nan 8.210 nan 0.000 0.426 268 L N 5.616 126.824 121.223 -0.025 0.000 2.354 268 L HA 0.597 5.187 4.340 0.417 0.000 0.269 268 L C -0.505 176.176 176.870 -0.315 0.000 1.005 268 L CA -0.696 54.067 54.840 -0.128 0.000 0.819 268 L CB 2.285 44.203 42.059 -0.236 0.000 1.311 268 L HN 0.487 nan 8.230 nan 0.000 0.423 269 K N 1.283 121.347 120.400 -0.560 0.000 2.397 269 K HA 0.556 5.126 4.320 0.417 0.000 0.253 269 K C -1.443 174.913 176.600 -0.408 0.000 0.932 269 K CA -0.630 55.247 56.287 -0.683 0.000 0.795 269 K CB 2.078 33.779 32.500 -1.332 0.000 1.159 269 K HN 0.333 nan 8.250 nan 0.000 0.424 270 V N 5.271 125.013 119.914 -0.288 0.000 2.356 270 V HA 0.065 4.435 4.120 0.417 0.000 0.258 270 V C 0.618 176.583 176.094 -0.215 0.000 1.065 270 V CA -0.231 61.940 62.300 -0.215 0.000 0.935 270 V CB 0.414 32.151 31.823 -0.143 0.000 1.061 270 V HN 0.876 nan 8.190 nan 0.000 0.484 271 N N 2.788 121.338 118.700 -0.250 0.000 2.216 271 N HA -0.021 4.969 4.740 0.417 0.000 0.183 271 N C 0.272 175.662 175.510 -0.200 0.000 1.017 271 N CA 0.702 53.615 53.050 -0.228 0.000 0.861 271 N CB 0.241 38.568 38.487 -0.266 0.000 0.986 271 N HN 0.671 nan 8.380 nan 0.000 0.428 272 D N -1.120 119.131 120.400 -0.248 0.000 2.653 272 D HA 0.409 5.299 4.640 0.417 0.000 0.258 272 D C -2.133 174.129 176.300 -0.065 0.000 1.252 272 D CA -0.670 53.250 54.000 -0.133 0.000 0.777 272 D CB 1.702 42.432 40.800 -0.116 0.000 1.339 272 D HN -0.146 nan 8.370 nan 0.000 0.422 273 L N 1.111 122.396 121.223 0.104 0.000 2.513 273 L HA 0.626 5.216 4.340 0.417 0.000 0.261 273 L C -1.414 175.569 176.870 0.188 0.000 0.945 273 L CA -0.229 54.701 54.840 0.150 0.000 0.848 273 L CB 1.848 43.942 42.059 0.059 0.000 1.334 273 L HN 0.532 nan 8.230 nan 0.000 0.407 274 R N 0.000 120.619 120.500 0.198 0.000 2.786 274 R HA 0.000 4.590 4.340 0.417 0.000 0.208 274 R CA 0.000 56.167 56.100 0.112 0.000 0.921 274 R CB 0.000 30.338 30.300 0.064 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535