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 2jil_1_B DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE RTVEVTLHKE GNTFGFVIRG GAHDDRNKSR PVVITSVRPG GPADREGTIK DATA SEQUENCE PGDRLLSVDG IRLLGTTHAE AMSILKQCGQ EAALLIEYDV SETAV 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.555 174.600 -0.075 0.000 1.055 -1 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 -1 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 150 T N 2.522 116.989 114.554 -0.145 0.000 2.817 150 T HA 0.445 4.796 4.350 0.001 0.000 0.293 150 T C -0.568 174.066 174.700 -0.110 0.000 0.964 150 T CA -0.296 61.738 62.100 -0.109 0.000 1.085 150 T CB 1.155 69.984 68.868 -0.065 0.000 0.921 150 T HN 0.209 nan 8.240 nan 0.000 0.502 151 V N 3.245 123.109 119.914 -0.083 0.000 2.588 151 V HA 0.400 4.521 4.120 0.001 0.000 0.304 151 V C -0.013 176.077 176.094 -0.006 0.000 1.042 151 V CA -0.984 61.290 62.300 -0.042 0.000 0.877 151 V CB 1.998 33.820 31.823 -0.002 0.000 0.996 151 V HN 0.863 nan 8.190 nan 0.000 0.425 152 E N 3.269 123.465 120.200 -0.008 0.000 2.174 152 E HA 0.587 4.938 4.350 0.001 0.000 0.282 152 E C -1.574 175.024 176.600 -0.002 0.000 0.992 152 E CA -0.347 56.047 56.400 -0.010 0.000 0.803 152 E CB 1.702 31.395 29.700 -0.012 0.000 1.090 152 E HN 0.484 nan 8.360 nan 0.000 0.396 153 V N 4.171 124.074 119.914 -0.019 0.000 2.487 153 V HA 0.282 4.403 4.120 0.001 0.000 0.298 153 V C -0.254 175.820 176.094 -0.033 0.000 1.028 153 V CA -0.708 61.580 62.300 -0.020 0.000 0.860 153 V CB 2.051 33.848 31.823 -0.045 0.000 0.991 153 V HN 0.731 nan 8.190 nan 0.000 0.427 154 T N 6.871 121.420 114.554 -0.009 0.000 2.758 154 T HA 0.663 5.014 4.350 0.001 0.000 0.285 154 T C -0.370 174.330 174.700 -0.000 0.000 0.981 154 T CA -0.215 61.868 62.100 -0.029 0.000 0.965 154 T CB 0.567 69.418 68.868 -0.028 0.000 0.927 154 T HN 0.333 nan 8.240 nan 0.000 0.448 155 L N 3.465 124.692 121.223 0.006 0.000 2.342 155 L HA 0.535 4.876 4.340 0.001 0.000 0.271 155 L C 0.019 176.938 176.870 0.082 0.000 1.008 155 L CA -1.118 53.821 54.840 0.165 0.000 0.818 155 L CB 1.629 43.891 42.059 0.339 0.000 1.296 155 L HN 0.583 nan 8.230 nan 0.000 0.427 156 H N 2.016 121.207 119.070 0.203 0.000 2.551 156 H HA 0.293 4.850 4.556 0.002 0.000 0.321 156 H C -0.778 174.575 175.328 0.042 0.000 1.028 156 H CA -0.831 55.285 56.048 0.113 0.000 1.215 156 H CB 1.674 31.474 29.762 0.063 0.000 1.414 156 H HN 0.402 nan 8.280 nan 0.000 0.480 157 K N 2.488 122.869 120.400 -0.033 0.000 2.382 157 K HA 0.058 4.379 4.320 0.001 0.000 0.275 157 K C 0.152 176.695 176.600 -0.095 0.000 1.009 157 K CA 0.159 56.300 56.287 -0.243 0.000 0.970 157 K CB 0.866 33.070 32.500 -0.494 0.000 0.934 157 K HN 0.562 nan 8.250 nan 0.000 0.479 158 E N 1.078 121.224 120.200 -0.089 0.000 2.134 158 E HA 0.155 4.506 4.350 0.001 0.000 0.278 158 E C 0.207 176.753 176.600 -0.091 0.000 0.959 158 E CA -0.487 55.878 56.400 -0.058 0.000 0.783 158 E CB 1.324 31.009 29.700 -0.025 0.000 1.095 158 E HN 0.815 nan 8.360 nan 0.000 0.399 159 G N 4.136 112.888 108.800 -0.080 0.000 2.366 159 G HA2 -0.383 3.578 3.960 0.001 0.000 0.299 159 G HA3 -0.383 3.578 3.960 0.001 0.000 0.299 159 G C 0.544 175.373 174.900 -0.118 0.000 1.020 159 G CA 0.881 45.932 45.100 -0.081 0.000 1.026 159 G HN 0.835 nan 8.290 nan 0.000 0.512 160 N N -2.216 116.387 118.700 -0.163 0.000 2.732 160 N HA -0.196 4.545 4.740 0.001 0.000 0.250 160 N C 0.441 175.774 175.510 -0.295 0.000 1.097 160 N CA 2.352 55.269 53.050 -0.222 0.000 0.812 160 N CB -1.058 37.343 38.487 -0.144 0.000 1.148 160 N HN 1.023 nan 8.380 nan 0.000 0.572 161 T N -1.745 112.636 114.554 -0.289 0.000 2.885 161 T HA 0.558 4.909 4.350 0.001 0.000 0.285 161 T C 0.579 175.078 174.700 -0.335 0.000 1.019 161 T CA -0.538 61.395 62.100 -0.278 0.000 1.010 161 T CB 0.445 69.226 68.868 -0.145 0.000 1.022 161 T HN 0.065 nan 8.240 nan 0.000 0.466 162 F N 1.559 121.401 119.950 -0.182 0.000 2.714 162 F HA 0.358 4.886 4.527 0.001 0.000 0.294 162 F C 1.984 177.752 175.800 -0.053 0.000 1.120 162 F CA 0.306 58.236 58.000 -0.118 0.000 1.398 162 F CB 0.188 39.080 39.000 -0.180 0.000 1.120 162 F HN 0.858 nan 8.300 nan 0.000 0.589 163 G N 1.200 110.016 108.800 0.027 0.000 2.248 163 G HA2 -0.246 3.715 3.960 0.001 0.000 0.252 163 G HA3 -0.246 3.715 3.960 0.001 0.000 0.252 163 G C -0.268 174.745 174.900 0.187 0.000 1.085 163 G CA 0.157 45.304 45.100 0.079 0.000 0.845 163 G HN 0.408 nan 8.290 nan 0.000 0.494 164 F N -2.472 117.533 119.950 0.092 0.000 2.662 164 F HA 0.843 5.370 4.527 0.001 0.000 0.312 164 F C -0.558 175.274 175.800 0.055 0.000 1.113 164 F CA -2.010 56.023 58.000 0.055 0.000 0.951 164 F CB 1.231 40.249 39.000 0.031 0.000 1.344 164 F HN 0.168 nan 8.300 nan 0.000 0.462 165 V N 2.765 122.865 119.914 0.311 0.000 2.513 165 V HA 0.626 4.747 4.120 0.001 0.000 0.299 165 V C -0.044 176.217 176.094 0.278 0.000 1.035 165 V CA -0.778 61.640 62.300 0.197 0.000 0.889 165 V CB 1.607 33.507 31.823 0.128 0.000 0.988 165 V HN 0.818 nan 8.190 nan 0.000 0.440 166 I N 2.394 123.103 120.570 0.232 0.000 2.603 166 I HA 0.859 5.029 4.170 0.001 0.000 0.300 166 I C -0.185 176.086 176.117 0.257 0.000 1.017 166 I CA -0.898 60.542 61.300 0.234 0.000 1.098 166 I CB 1.843 39.971 38.000 0.214 0.000 1.279 166 I HN 0.769 nan 8.210 nan 0.000 0.437 167 R N 3.601 124.221 120.500 0.200 0.000 2.873 167 R HA 0.993 5.333 4.340 0.001 0.000 0.264 167 R C -0.086 176.337 176.300 0.206 0.000 1.026 167 R CA -0.480 55.730 56.100 0.183 0.000 1.002 167 R CB 1.670 32.009 30.300 0.065 0.000 1.174 167 R HN 1.245 nan 8.270 nan 0.000 0.488 168 G N -0.989 107.929 108.800 0.197 0.000 2.462 168 G HA2 0.366 4.327 3.960 0.001 0.000 0.685 168 G HA3 0.366 4.327 3.960 0.001 0.000 0.685 168 G C -0.278 174.765 174.900 0.239 0.000 1.295 168 G CA -0.267 44.928 45.100 0.158 0.000 0.941 168 G HN 1.538 nan 8.290 nan 0.000 0.554 169 G N -1.838 107.048 108.800 0.142 0.000 2.351 169 G HA2 0.644 4.605 3.960 0.001 0.000 0.353 169 G HA3 0.644 4.605 3.960 0.001 0.000 0.353 169 G C -0.018 174.948 174.900 0.110 0.000 1.358 169 G CA 0.900 46.080 45.100 0.133 0.000 0.995 169 G HN 2.531 nan 8.290 nan 0.000 0.611 170 A N -0.100 122.781 122.820 0.101 0.000 2.386 170 A HA 0.705 5.026 4.320 0.001 0.000 0.248 170 A C 0.066 177.742 177.584 0.153 0.000 1.082 170 A CA 0.533 52.630 52.037 0.101 0.000 0.789 170 A CB 0.782 19.820 19.000 0.064 0.000 1.025 170 A HN 1.808 nan 8.150 nan 0.000 0.490 171 H N -0.534 118.552 119.070 0.026 0.000 2.771 171 H HA 0.501 5.058 4.556 0.001 0.000 0.367 171 H C 1.208 176.546 175.328 0.017 0.000 1.172 171 H CA 0.645 56.706 56.048 0.021 0.000 1.186 171 H CB 1.240 31.012 29.762 0.016 0.000 1.790 171 H HN 0.693 nan 8.280 nan 0.000 0.556 172 D N 1.417 121.383 120.400 -0.724 0.000 2.126 172 D HA -0.195 4.446 4.640 0.001 0.000 0.190 172 D C 0.528 176.653 176.300 -0.292 0.000 1.001 172 D CA 1.799 55.518 54.000 -0.468 0.000 0.841 172 D CB -0.453 40.050 40.800 -0.495 0.000 0.949 172 D HN 0.618 nan 8.370 nan 0.000 0.446 173 D N -0.805 119.413 120.400 -0.304 0.000 2.359 173 D HA 0.132 4.773 4.640 0.001 0.000 0.250 173 D C 1.286 177.627 176.300 0.068 0.000 1.264 173 D CA -0.309 53.690 54.000 -0.002 0.000 0.911 173 D CB 0.690 41.577 40.800 0.144 0.000 1.056 173 D HN 0.346 nan 8.370 nan 0.000 0.499 174 R N 2.580 123.095 120.500 0.026 0.000 2.139 174 R HA -0.195 4.146 4.340 0.001 0.000 0.243 174 R C 1.414 177.744 176.300 0.051 0.000 1.145 174 R CA 1.496 57.618 56.100 0.037 0.000 0.976 174 R CB 0.029 30.339 30.300 0.017 0.000 0.866 174 R HN 0.312 nan 8.270 nan 0.000 0.449 175 N N -0.386 118.344 118.700 0.049 0.000 2.381 175 N HA -0.086 4.655 4.740 0.001 0.000 0.182 175 N C 1.248 176.789 175.510 0.052 0.000 1.025 175 N CA 1.298 54.374 53.050 0.043 0.000 0.888 175 N CB 0.075 38.582 38.487 0.034 0.000 0.965 175 N HN 0.278 nan 8.380 nan 0.000 0.438 176 K N 0.122 120.574 120.400 0.086 0.000 2.374 176 K HA 0.311 4.632 4.320 0.001 0.000 0.196 176 K C 0.624 177.270 176.600 0.075 0.000 1.023 176 K CA -0.240 56.092 56.287 0.074 0.000 1.103 176 K CB 0.268 32.828 32.500 0.101 0.000 0.848 176 K HN 0.325 nan 8.250 nan 0.000 0.528 177 S N 1.759 117.518 115.700 0.099 0.000 2.560 177 S HA 0.240 4.711 4.470 0.001 0.000 0.284 177 S C 0.297 174.928 174.600 0.051 0.000 1.327 177 S CA -0.051 58.202 58.200 0.088 0.000 1.055 177 S CB 0.372 63.619 63.200 0.077 0.000 0.868 177 S HN 0.380 nan 8.310 nan 0.000 0.506 178 R N 1.700 122.228 120.500 0.047 0.000 2.803 178 R HA 0.472 4.813 4.340 0.001 0.000 0.276 178 R C -2.917 173.410 176.300 0.045 0.000 0.978 178 R CA -2.225 53.896 56.100 0.035 0.000 0.939 178 R CB 0.846 31.158 30.300 0.021 0.000 1.179 178 R HN 0.336 nan 8.270 nan 0.000 0.472 179 P HA -0.009 nan 4.420 nan 0.000 0.269 179 P C -0.626 176.705 177.300 0.051 0.000 1.215 179 P CA -0.281 62.842 63.100 0.037 0.000 0.780 179 P CB 0.508 32.224 31.700 0.026 0.000 0.898 180 V N 3.736 123.681 119.914 0.052 0.000 2.439 180 V HA 0.127 4.248 4.120 0.001 0.000 0.271 180 V C 0.417 176.540 176.094 0.049 0.000 1.040 180 V CA 0.177 62.518 62.300 0.067 0.000 1.002 180 V CB 0.619 32.477 31.823 0.059 0.000 1.000 180 V HN 0.224 nan 8.190 nan 0.000 0.477 181 V N 6.534 126.484 119.914 0.060 0.000 2.656 181 V HA 0.477 4.598 4.120 0.001 0.000 0.307 181 V C -0.046 176.076 176.094 0.045 0.000 1.051 181 V CA -0.649 61.671 62.300 0.033 0.000 0.893 181 V CB 2.255 34.095 31.823 0.029 0.000 0.999 181 V HN 0.660 nan 8.190 nan 0.000 0.426 182 I N 3.833 124.399 120.570 -0.006 0.000 2.416 182 I HA 0.211 4.382 4.170 0.001 0.000 0.288 182 I C 1.388 177.513 176.117 0.014 0.000 1.051 182 I CA 0.229 61.527 61.300 -0.003 0.000 1.375 182 I CB 1.666 39.550 38.000 -0.193 0.000 1.407 182 I HN 0.896 nan 8.210 nan 0.000 0.516 183 T N 0.222 114.815 114.554 0.064 0.000 2.985 183 T HA 0.175 4.526 4.350 0.001 0.000 0.254 183 T C 0.461 175.187 174.700 0.043 0.000 1.021 183 T CA -0.239 61.888 62.100 0.045 0.000 0.957 183 T CB 0.408 69.309 68.868 0.055 0.000 1.047 183 T HN 0.503 nan 8.240 nan 0.000 0.511 184 S N -0.458 115.283 115.700 0.068 0.000 2.565 184 S HA 0.571 5.041 4.470 0.001 0.000 0.274 184 S C -2.171 172.492 174.600 0.105 0.000 1.144 184 S CA -0.594 57.645 58.200 0.065 0.000 0.849 184 S CB 1.721 64.958 63.200 0.061 0.000 1.103 184 S HN 0.220 nan 8.310 nan 0.000 0.455 185 V N 4.010 123.972 119.914 0.079 0.000 2.531 185 V HA 0.557 4.678 4.120 0.001 0.000 0.301 185 V C 0.189 176.333 176.094 0.084 0.000 1.034 185 V CA -0.801 61.563 62.300 0.106 0.000 0.865 185 V CB 1.603 33.461 31.823 0.058 0.000 0.995 185 V HN 0.860 nan 8.190 nan 0.000 0.424 186 R N 5.774 126.333 120.500 0.098 0.000 2.370 186 R HA 0.289 4.630 4.340 0.001 0.000 0.309 186 R C -2.440 173.893 176.300 0.055 0.000 1.059 186 R CA -1.370 54.769 56.100 0.066 0.000 0.981 186 R CB 0.848 31.184 30.300 0.061 0.000 0.972 186 R HN 0.413 nan 8.270 nan 0.000 0.437 187 P HA 0.017 nan 4.420 nan 0.000 0.265 187 P C 0.300 177.619 177.300 0.033 0.000 1.193 187 P CA 0.876 63.995 63.100 0.032 0.000 0.765 187 P CB 0.848 32.562 31.700 0.022 0.000 0.823 188 G N 1.736 110.556 108.800 0.033 0.000 2.184 188 G HA2 -0.191 3.770 3.960 0.001 0.000 0.264 188 G HA3 -0.191 3.770 3.960 0.001 0.000 0.264 188 G C 0.662 175.587 174.900 0.041 0.000 0.975 188 G CA 0.000 45.120 45.100 0.032 0.000 0.642 188 G HN 0.898 nan 8.290 nan 0.000 0.536 189 G N -0.004 108.829 108.800 0.056 0.000 2.580 189 G HA2 0.556 4.517 3.960 0.001 0.000 0.278 189 G HA3 0.556 4.517 3.960 0.001 0.000 0.278 189 G C -0.524 174.436 174.900 0.100 0.000 1.212 189 G CA -0.211 44.932 45.100 0.072 0.000 0.939 189 G HN 0.091 nan 8.290 nan 0.000 0.513 190 P HA -0.165 nan 4.420 nan 0.000 0.215 190 P C 2.108 179.524 177.300 0.193 0.000 1.157 190 P CA 2.426 65.631 63.100 0.175 0.000 0.874 190 P CB 0.144 31.988 31.700 0.240 0.000 0.790 191 A N -0.526 122.435 122.820 0.235 0.000 1.898 191 A HA -0.232 4.088 4.320 0.001 0.000 0.216 191 A C 2.213 179.859 177.584 0.103 0.000 1.181 191 A CA 2.157 54.311 52.037 0.196 0.000 0.620 191 A CB -1.610 17.573 19.000 0.306 0.000 0.819 191 A HN 0.142 nan 8.150 nan 0.000 0.442 192 D N -0.609 119.850 120.400 0.098 0.000 2.104 192 D HA -0.154 4.487 4.640 0.001 0.000 0.194 192 D C 2.174 178.504 176.300 0.049 0.000 0.994 192 D CA 1.405 55.440 54.000 0.057 0.000 0.830 192 D CB -0.161 40.671 40.800 0.053 0.000 0.959 192 D HN 0.404 nan 8.370 nan 0.000 0.452 193 R N -0.004 120.534 120.500 0.063 0.000 2.096 193 R HA -0.105 4.235 4.340 0.001 0.000 0.235 193 R C 2.239 178.571 176.300 0.053 0.000 1.127 193 R CA 1.197 57.329 56.100 0.054 0.000 0.968 193 R CB -0.226 30.110 30.300 0.060 0.000 0.861 193 R HN 0.270 nan 8.270 nan 0.000 0.440 194 E N -0.216 120.025 120.200 0.068 0.000 2.152 194 E HA -0.127 4.224 4.350 0.001 0.000 0.192 194 E C 1.210 177.828 176.600 0.031 0.000 0.983 194 E CA 1.343 57.779 56.400 0.060 0.000 0.818 194 E CB 0.201 29.948 29.700 0.079 0.000 0.758 194 E HN 0.469 nan 8.360 nan 0.000 0.467 195 G N -0.375 108.435 108.800 0.016 0.000 2.195 195 G HA2 -0.298 3.663 3.960 0.001 0.000 0.246 195 G HA3 -0.298 3.663 3.960 0.001 0.000 0.246 195 G C 1.217 176.095 174.900 -0.037 0.000 0.984 195 G CA 0.988 46.085 45.100 -0.005 0.000 0.633 195 G HN 0.388 nan 8.290 nan 0.000 0.525 196 T N 0.844 115.371 114.554 -0.046 0.000 2.809 196 T HA 0.266 4.617 4.350 0.001 0.000 0.260 196 T C 1.481 176.066 174.700 -0.192 0.000 1.039 196 T CA 0.884 62.932 62.100 -0.086 0.000 1.141 196 T CB 0.106 68.954 68.868 -0.034 0.000 0.869 196 T HN 0.414 nan 8.240 nan 0.000 0.437 197 I N 2.215 122.676 120.570 -0.182 0.000 2.648 197 I HA 0.087 4.258 4.170 0.001 0.000 0.284 197 I C 0.228 176.206 176.117 -0.232 0.000 1.153 197 I CA 0.296 61.440 61.300 -0.261 0.000 1.426 197 I CB 0.347 38.164 38.000 -0.305 0.000 1.381 197 I HN -0.010 nan 8.210 nan 0.000 0.571 198 K N 6.532 126.770 120.400 -0.270 0.000 2.477 198 K HA 0.480 4.801 4.320 0.001 0.000 0.255 198 K C -2.606 173.898 176.600 -0.159 0.000 0.952 198 K CA -2.152 54.018 56.287 -0.194 0.000 0.826 198 K CB 1.570 33.940 32.500 -0.217 0.000 1.331 198 K HN 0.066 nan 8.250 nan 0.000 0.437 199 P HA 0.011 nan 4.420 nan 0.000 0.262 199 P C 0.673 177.935 177.300 -0.064 0.000 1.182 199 P CA 1.117 64.180 63.100 -0.060 0.000 0.761 199 P CB 0.314 31.995 31.700 -0.031 0.000 0.795 200 G N 2.012 110.783 108.800 -0.048 0.000 2.232 200 G HA2 -0.173 3.788 3.960 0.001 0.000 0.226 200 G HA3 -0.173 3.788 3.960 0.001 0.000 0.226 200 G C -0.121 174.761 174.900 -0.030 0.000 0.996 200 G CA -0.408 44.674 45.100 -0.030 0.000 0.626 200 G HN 0.496 nan 8.290 nan 0.000 0.509 201 D N 0.687 121.044 120.400 -0.071 0.000 2.414 201 D HA 0.421 5.062 4.640 0.001 0.000 0.242 201 D C 0.795 177.075 176.300 -0.033 0.000 1.129 201 D CA 0.035 54.005 54.000 -0.051 0.000 0.885 201 D CB 0.802 41.513 40.800 -0.149 0.000 1.198 201 D HN 0.453 nan 8.370 nan 0.000 0.437 202 R N 1.695 122.201 120.500 0.010 0.000 2.308 202 R HA 0.334 4.675 4.340 0.001 0.000 0.305 202 R C -0.858 175.431 176.300 -0.017 0.000 1.053 202 R CA -0.772 55.329 56.100 0.002 0.000 0.957 202 R CB 0.488 30.797 30.300 0.015 0.000 1.022 202 R HN 0.236 nan 8.270 nan 0.000 0.461 203 L N 6.439 127.647 121.223 -0.026 0.000 2.255 203 L HA 0.245 4.586 4.340 0.001 0.000 0.289 203 L C -0.104 176.758 176.870 -0.014 0.000 1.046 203 L CA 0.214 55.030 54.840 -0.040 0.000 0.816 203 L CB 1.268 43.305 42.059 -0.036 0.000 1.197 203 L HN 0.831 nan 8.230 nan 0.000 0.427 204 L N 2.421 123.632 121.223 -0.019 0.000 2.316 204 L HA 0.323 4.663 4.340 0.001 0.000 0.207 204 L C 0.738 177.602 176.870 -0.010 0.000 1.070 204 L CA 0.348 55.181 54.840 -0.011 0.000 0.820 204 L CB 0.000 42.051 42.059 -0.014 0.000 0.992 204 L HN 0.683 nan 8.230 nan 0.000 0.466 205 S N -0.841 114.848 115.700 -0.018 0.000 2.537 205 S HA 0.619 5.090 4.470 0.001 0.000 0.270 205 S C -1.307 173.280 174.600 -0.023 0.000 1.142 205 S CA -0.499 57.693 58.200 -0.014 0.000 0.870 205 S CB 2.123 65.314 63.200 -0.014 0.000 1.112 205 S HN -0.180 nan 8.310 nan 0.000 0.466 206 V N 3.764 123.672 119.914 -0.010 0.000 2.447 206 V HA 0.458 4.579 4.120 0.001 0.000 0.292 206 V C -0.560 175.540 176.094 0.009 0.000 1.021 206 V CA -0.471 61.824 62.300 -0.009 0.000 0.850 206 V CB 1.172 33.003 31.823 0.014 0.000 1.005 206 V HN 1.082 nan 8.190 nan 0.000 0.426 207 D N 4.105 124.509 120.400 0.007 0.000 2.837 207 D HA -0.166 4.475 4.640 0.001 0.000 0.230 207 D C 1.353 177.659 176.300 0.009 0.000 1.152 207 D CA 2.234 56.244 54.000 0.017 0.000 0.736 207 D CB -1.031 39.791 40.800 0.036 0.000 1.084 207 D HN 1.473 nan 8.370 nan 0.000 0.429 208 G N -1.066 107.735 108.800 0.002 0.000 2.162 208 G HA2 -0.331 3.630 3.960 0.001 0.000 0.260 208 G HA3 -0.331 3.630 3.960 0.001 0.000 0.260 208 G C 0.401 175.303 174.900 0.003 0.000 0.976 208 G CA 0.261 45.361 45.100 0.001 0.000 0.655 208 G HN 0.569 nan 8.290 nan 0.000 0.533 209 I N 1.925 122.498 120.570 0.006 0.000 2.297 209 I HA 0.342 4.513 4.170 0.001 0.000 0.291 209 I C 0.829 176.949 176.117 0.005 0.000 1.033 209 I CA -0.969 60.335 61.300 0.007 0.000 1.253 209 I CB 0.750 38.757 38.000 0.012 0.000 1.396 209 I HN -0.076 nan 8.210 nan 0.000 0.476 210 R N 6.074 126.576 120.500 0.003 0.000 2.537 210 R HA 0.184 4.525 4.340 0.001 0.000 0.280 210 R C 0.774 177.078 176.300 0.006 0.000 1.058 210 R CA -0.116 55.986 56.100 0.003 0.000 1.057 210 R CB 0.889 31.190 30.300 0.002 0.000 0.973 210 R HN 0.712 nan 8.270 nan 0.000 0.438 211 L N 2.938 124.165 121.223 0.007 0.000 2.591 211 L HA 0.101 4.442 4.340 0.001 0.000 0.228 211 L C 1.182 178.061 176.870 0.015 0.000 1.133 211 L CA -0.049 54.798 54.840 0.011 0.000 0.880 211 L CB -0.127 41.939 42.059 0.013 0.000 1.033 211 L HN 0.417 nan 8.230 nan 0.000 0.450 212 L N 1.377 122.607 121.223 0.013 0.000 2.628 212 L HA 0.049 4.390 4.340 0.001 0.000 0.274 212 L C 1.250 178.129 176.870 0.016 0.000 1.209 212 L CA 0.980 55.828 54.840 0.014 0.000 0.930 212 L CB 0.228 42.293 42.059 0.010 0.000 1.183 212 L HN 0.389 nan 8.230 nan 0.000 0.492 213 G N 1.826 110.639 108.800 0.021 0.000 2.162 213 G HA2 -0.295 3.666 3.960 0.001 0.000 0.260 213 G HA3 -0.295 3.666 3.960 0.001 0.000 0.260 213 G C 0.237 175.152 174.900 0.024 0.000 0.976 213 G CA 0.389 45.502 45.100 0.022 0.000 0.655 213 G HN 0.940 nan 8.290 nan 0.000 0.533 214 T N 0.074 114.643 114.554 0.026 0.000 2.845 214 T HA 0.614 4.964 4.350 0.001 0.000 0.288 214 T C 0.854 175.581 174.700 0.044 0.000 0.980 214 T CA 0.424 62.539 62.100 0.026 0.000 1.071 214 T CB 1.713 70.591 68.868 0.017 0.000 0.941 214 T HN 1.213 nan 8.240 nan 0.000 0.487 215 T N 0.140 114.725 114.554 0.050 0.000 2.734 215 T HA 0.053 4.404 4.350 0.001 0.000 0.314 215 T C 1.177 175.935 174.700 0.096 0.000 1.057 215 T CA 0.077 62.228 62.100 0.085 0.000 1.047 215 T CB 0.261 69.179 68.868 0.083 0.000 0.991 215 T HN 0.805 nan 8.240 nan 0.000 0.540 216 H N 1.353 120.449 119.070 0.044 0.000 2.319 216 H HA -0.051 4.506 4.556 0.001 0.000 0.297 216 H C 2.389 177.738 175.328 0.034 0.000 1.097 216 H CA 2.629 58.700 56.048 0.039 0.000 1.285 216 H CB -0.817 28.967 29.762 0.037 0.000 1.368 216 H HN 0.796 nan 8.280 nan 0.000 0.495 217 A N 0.495 123.371 122.820 0.093 0.000 1.940 217 A HA -0.205 4.115 4.320 0.001 0.000 0.219 217 A C 2.257 179.829 177.584 -0.020 0.000 1.176 217 A CA 1.915 53.970 52.037 0.030 0.000 0.631 217 A CB -0.484 18.555 19.000 0.065 0.000 0.814 217 A HN 0.692 nan 8.150 nan 0.000 0.446 218 E N -0.435 119.762 120.200 -0.004 0.000 2.106 218 E HA -0.057 4.294 4.350 0.001 0.000 0.192 218 E C 2.327 178.911 176.600 -0.027 0.000 0.984 218 E CA 0.828 57.224 56.400 -0.007 0.000 0.806 218 E CB -0.249 29.456 29.700 0.008 0.000 0.750 218 E HN 0.631 nan 8.360 nan 0.000 0.458 219 A N 1.731 124.518 122.820 -0.055 0.000 1.873 219 A HA -0.175 4.146 4.320 0.001 0.000 0.215 219 A C 2.154 179.686 177.584 -0.087 0.000 1.186 219 A CA 1.316 53.313 52.037 -0.066 0.000 0.616 219 A CB -0.468 18.482 19.000 -0.084 0.000 0.823 219 A HN 0.225 nan 8.150 nan 0.000 0.442 220 M N 0.230 119.729 119.600 -0.169 0.000 2.117 220 M HA -0.124 4.357 4.480 0.001 0.000 0.262 220 M C 2.210 178.475 176.300 -0.058 0.000 1.065 220 M CA 2.473 57.691 55.300 -0.138 0.000 1.114 220 M CB -0.848 31.633 32.600 -0.198 0.000 1.361 220 M HN 0.453 nan 8.290 nan 0.000 0.408 221 S N 0.589 116.263 115.700 -0.044 0.000 2.356 221 S HA -0.128 4.343 4.470 0.001 0.000 0.223 221 S C 1.954 176.552 174.600 -0.003 0.000 1.032 221 S CA 1.443 59.633 58.200 -0.018 0.000 1.005 221 S CB -0.417 62.776 63.200 -0.011 0.000 0.867 221 S HN 0.595 nan 8.310 nan 0.000 0.449 222 I N 1.049 121.620 120.570 0.001 0.000 2.226 222 I HA -0.182 3.989 4.170 0.001 0.000 0.245 222 I C 2.247 178.395 176.117 0.052 0.000 1.100 222 I CA 1.134 62.446 61.300 0.021 0.000 1.374 222 I CB -0.305 37.705 38.000 0.018 0.000 1.057 222 I HN 0.312 nan 8.210 nan 0.000 0.413 223 L N 0.273 121.535 121.223 0.064 0.000 2.083 223 L HA -0.245 4.096 4.340 0.001 0.000 0.209 223 L C 2.787 179.723 176.870 0.111 0.000 1.083 223 L CA 1.335 56.266 54.840 0.151 0.000 0.752 223 L CB -0.598 41.537 42.059 0.127 0.000 0.899 223 L HN 0.100 nan 8.230 nan 0.000 0.433 224 K N -0.730 119.684 120.400 0.024 0.000 2.103 224 K HA -0.134 4.187 4.320 0.001 0.000 0.204 224 K C 2.050 178.636 176.600 -0.023 0.000 1.052 224 K CA 1.438 57.712 56.287 -0.023 0.000 0.945 224 K CB -0.089 32.393 32.500 -0.030 0.000 0.722 224 K HN 0.415 nan 8.250 nan 0.000 0.443 225 Q N -0.359 119.441 119.800 0.001 0.000 2.424 225 Q HA 0.199 4.540 4.340 0.001 0.000 0.204 225 Q C 1.480 177.487 176.000 0.012 0.000 0.933 225 Q CA 0.546 56.349 55.803 0.000 0.000 0.929 225 Q CB -0.897 27.843 28.738 0.004 0.000 1.037 225 Q HN 0.893 nan 8.270 nan 0.000 0.511 226 C N -0.440 118.884 119.300 0.039 0.000 2.553 226 C HA 0.814 5.275 4.460 0.001 0.000 0.345 226 C C 1.511 176.522 174.990 0.034 0.000 1.369 226 C CA -0.827 58.227 59.018 0.058 0.000 2.447 226 C CB -0.580 27.230 27.740 0.118 0.000 2.358 226 C HN 0.501 nan 8.230 nan 0.000 0.676 227 G N 0.539 109.364 108.800 0.042 0.000 2.614 227 G HA2 0.293 4.254 3.960 0.001 0.000 0.239 227 G HA3 0.293 4.254 3.960 0.001 0.000 0.239 227 G C 0.635 175.539 174.900 0.007 0.000 1.240 227 G CA -0.124 44.988 45.100 0.021 0.000 0.842 227 G HN 0.887 nan 8.290 nan 0.000 0.584 228 Q N -0.227 119.561 119.800 -0.020 0.000 2.167 228 Q HA -0.068 4.273 4.340 0.001 0.000 0.202 228 Q C 1.115 177.107 176.000 -0.012 0.000 0.970 228 Q CA 0.972 56.745 55.803 -0.051 0.000 0.855 228 Q CB 0.089 28.811 28.738 -0.028 0.000 0.911 228 Q HN 0.803 nan 8.270 nan 0.000 0.438 229 E N 0.024 120.225 120.200 0.001 0.000 2.146 229 E HA 0.487 4.837 4.350 0.001 0.000 0.282 229 E C -1.475 175.109 176.600 -0.027 0.000 0.989 229 E CA -0.354 55.983 56.400 -0.105 0.000 0.799 229 E CB 0.908 30.545 29.700 -0.104 0.000 1.088 229 E HN 0.096 nan 8.360 nan 0.000 0.397 230 A N 3.256 126.088 122.820 0.020 0.000 2.422 230 A HA 0.710 5.031 4.320 0.001 0.000 0.302 230 A C -1.075 176.505 177.584 -0.007 0.000 1.041 230 A CA -0.450 51.633 52.037 0.078 0.000 0.708 230 A CB 1.741 20.904 19.000 0.273 0.000 1.257 230 A HN 0.647 nan 8.150 nan 0.000 0.414 231 A N 2.404 125.212 122.820 -0.020 0.000 2.276 231 A HA 0.661 4.982 4.320 0.001 0.000 0.300 231 A C -0.442 177.107 177.584 -0.058 0.000 1.235 231 A CA -0.214 51.800 52.037 -0.039 0.000 0.867 231 A CB -0.144 18.843 19.000 -0.022 0.000 1.137 231 A HN 0.800 nan 8.150 nan 0.000 0.527 232 L N 3.002 124.172 121.223 -0.090 0.000 2.325 232 L HA 0.488 4.829 4.340 0.001 0.000 0.278 232 L C -0.561 176.266 176.870 -0.072 0.000 1.023 232 L CA -0.499 54.276 54.840 -0.108 0.000 0.811 232 L CB 1.596 43.544 42.059 -0.185 0.000 1.249 232 L HN 0.563 nan 8.230 nan 0.000 0.431 233 L N 4.877 126.066 121.223 -0.057 0.000 2.287 233 L HA 0.566 4.907 4.340 0.001 0.000 0.287 233 L C -0.128 176.718 176.870 -0.039 0.000 1.022 233 L CA -0.426 54.391 54.840 -0.039 0.000 0.814 233 L CB 1.414 43.455 42.059 -0.029 0.000 1.217 233 L HN 0.547 nan 8.230 nan 0.000 0.420 234 I N -0.140 120.419 120.570 -0.017 0.000 3.023 234 I HA 0.699 4.870 4.170 0.001 0.000 0.312 234 I C -0.822 175.323 176.117 0.048 0.000 1.056 234 I CA -0.717 60.590 61.300 0.012 0.000 1.033 234 I CB 2.339 40.352 38.000 0.021 0.000 1.233 234 I HN 0.585 nan 8.210 nan 0.000 0.462 235 E N 2.468 122.717 120.200 0.082 0.000 2.263 235 E HA 0.570 4.920 4.350 0.001 0.000 0.268 235 E C -2.014 174.671 176.600 0.142 0.000 0.884 235 E CA -0.532 55.886 56.400 0.029 0.000 0.766 235 E CB 2.032 31.730 29.700 -0.005 0.000 1.196 235 E HN 0.703 nan 8.360 nan 0.000 0.416 236 Y N 0.637 120.914 120.300 -0.039 0.000 2.750 236 Y HA 0.392 4.942 4.550 0.001 0.000 0.335 236 Y C -1.434 174.449 175.900 -0.027 0.000 1.252 236 Y CA -1.409 56.670 58.100 -0.035 0.000 1.064 236 Y CB 0.620 39.054 38.460 -0.042 0.000 1.321 236 Y HN 0.285 nan 8.280 nan 0.000 0.451 237 D N 1.573 122.043 120.400 0.118 0.000 2.352 237 D HA 0.376 5.017 4.640 0.001 0.000 0.245 237 D C -0.975 175.344 176.300 0.031 0.000 1.224 237 D CA 0.177 54.188 54.000 0.019 0.000 0.879 237 D CB 1.087 41.920 40.800 0.055 0.000 1.057 237 D HN 0.584 nan 8.370 nan 0.000 0.491 238 V N 3.286 123.118 119.914 -0.136 0.000 2.481 238 V HA 0.299 4.420 4.120 0.001 0.000 0.286 238 V C 0.421 176.498 176.094 -0.029 0.000 1.042 238 V CA -0.731 61.505 62.300 -0.108 0.000 0.928 238 V CB 1.737 33.391 31.823 -0.282 0.000 0.986 238 V HN 0.516 nan 8.190 nan 0.000 0.462 239 S N 4.294 120.006 115.700 0.021 0.000 2.452 239 S HA 0.464 4.935 4.470 0.001 0.000 0.284 239 S C -0.279 174.323 174.600 0.003 0.000 1.171 239 S CA -0.438 57.769 58.200 0.011 0.000 1.064 239 S CB 0.567 63.782 63.200 0.025 0.000 0.967 239 S HN 0.806 nan 8.310 nan 0.000 0.484 240 E N 1.983 122.177 120.200 -0.009 0.000 2.275 240 E HA 0.506 4.857 4.350 0.001 0.000 0.270 240 E C -1.521 175.073 176.600 -0.009 0.000 0.882 240 E CA -0.499 55.894 56.400 -0.011 0.000 0.758 240 E CB 1.454 31.138 29.700 -0.027 0.000 1.195 240 E HN 0.513 nan 8.360 nan 0.000 0.419 241 T N 1.655 116.206 114.554 -0.005 0.000 2.952 241 T HA 0.533 4.884 4.350 0.001 0.000 0.305 241 T C -0.834 173.864 174.700 -0.003 0.000 1.064 241 T CA -0.613 61.484 62.100 -0.004 0.000 1.008 241 T CB 1.559 70.426 68.868 -0.001 0.000 1.078 241 T HN 0.537 nan 8.240 nan 0.000 0.459 242 A N 2.537 125.354 122.820 -0.004 0.000 2.401 242 A HA 0.754 5.075 4.320 0.001 0.000 0.259 242 A C 0.438 178.021 177.584 -0.001 0.000 1.103 242 A CA -0.357 51.678 52.037 -0.003 0.000 0.789 242 A CB -0.105 18.893 19.000 -0.004 0.000 1.035 242 A HN 1.090 nan 8.150 nan 0.000 0.491 243 V N 0.000 119.914 119.914 -0.000 0.000 2.409 243 V HA 0.000 4.121 4.120 0.001 0.000 0.244 243 V CA 0.000 62.300 62.300 0.000 0.000 1.235 243 V CB 0.000 31.824 31.823 0.002 0.000 1.184 243 V HN 0.000 nan 8.190 nan 0.000 0.556