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 1riw_1_C DATA FIRST_RESID 185 DATA SEQUENCE GQPSVLQVVN LPIVERPVcK DSTRIRITDN MFcAGYKPDE GKRGDAcEGD DATA SEQUENCE SGGPFVMKSP FNNRWYQMGI VSWGEGcDRD GKYGFYTHVF RLKKWIQKVI DATA SEQUENCE DQ 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 185 G HA2 0.000 nan 3.960 nan 0.000 0.244 185 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 185 G C 0.000 174.905 174.900 0.009 0.000 0.946 185 G CA 0.000 45.105 45.100 0.008 0.000 0.502 186 Q N 1.719 121.524 119.800 0.008 0.000 2.337 186 Q HA 0.502 4.841 4.340 -0.002 0.000 0.266 186 Q C -2.445 173.560 176.000 0.007 0.000 1.023 186 Q CA -1.436 54.372 55.803 0.008 0.000 0.829 186 Q CB 2.532 31.275 28.738 0.007 0.000 1.306 186 Q HN 0.367 nan 8.270 nan 0.000 0.449 187 P HA 0.145 nan 4.420 nan 0.000 0.277 187 P C 0.264 177.567 177.300 0.004 0.000 1.240 187 P CA -0.279 62.825 63.100 0.006 0.000 0.798 187 P CB 1.090 32.794 31.700 0.007 0.000 0.979 188 S N 0.306 116.007 115.700 0.002 0.000 2.458 188 S HA 0.116 4.584 4.470 -0.002 0.000 0.223 188 S C 1.067 175.666 174.600 -0.001 0.000 1.019 188 S CA 0.476 58.677 58.200 0.001 0.000 0.937 188 S CB -0.685 62.515 63.200 -0.000 0.000 0.788 188 S HN 0.538 nan 8.310 nan 0.000 0.511 189 V N -1.667 118.246 119.914 -0.002 0.000 3.141 189 V HA 0.718 4.837 4.120 -0.002 0.000 0.312 189 V C -0.294 175.797 176.094 -0.005 0.000 1.157 189 V CA -1.654 60.642 62.300 -0.005 0.000 1.041 189 V CB 1.127 32.945 31.823 -0.008 0.000 1.071 189 V HN 0.240 nan 8.190 nan 0.000 0.441 190 L N 2.624 123.840 121.223 -0.010 0.000 2.578 190 L HA 0.242 4.581 4.340 -0.002 0.000 0.279 190 L C 0.254 177.117 176.870 -0.011 0.000 1.227 190 L CA 1.191 56.024 54.840 -0.012 0.000 0.900 190 L CB -0.167 41.877 42.059 -0.023 0.000 1.144 190 L HN 0.843 nan 8.230 nan 0.000 0.496 191 Q N 3.746 123.544 119.800 -0.004 0.000 2.226 191 Q HA 0.626 4.964 4.340 -0.002 0.000 0.256 191 Q C -1.020 174.978 176.000 -0.003 0.000 0.962 191 Q CA -0.524 55.279 55.803 0.001 0.000 0.887 191 Q CB 2.334 31.079 28.738 0.013 0.000 1.282 191 Q HN 0.586 nan 8.270 nan 0.000 0.449 192 V N 0.765 120.678 119.914 -0.002 0.000 3.049 192 V HA 0.794 4.912 4.120 -0.002 0.000 0.309 192 V C -1.643 174.459 176.094 0.014 0.000 1.148 192 V CA -0.662 61.633 62.300 -0.008 0.000 0.990 192 V CB 2.471 34.272 31.823 -0.037 0.000 1.039 192 V HN 0.524 nan 8.190 nan 0.000 0.430 193 V N 5.398 125.325 119.914 0.021 0.000 2.924 193 V HA 0.607 4.725 4.120 -0.002 0.000 0.300 193 V C -1.447 174.669 176.094 0.037 0.000 1.227 193 V CA -0.690 61.641 62.300 0.050 0.000 0.954 193 V CB 2.624 34.496 31.823 0.083 0.000 1.055 193 V HN 1.007 nan 8.190 nan 0.000 0.429 194 N N 5.985 124.719 118.700 0.057 0.000 2.438 194 N HA 0.749 5.488 4.740 -0.002 0.000 0.282 194 N C -1.127 174.410 175.510 0.045 0.000 1.037 194 N CA -0.172 52.893 53.050 0.026 0.000 0.942 194 N CB 1.942 40.458 38.487 0.048 0.000 1.136 194 N HN 0.593 nan 8.380 nan 0.000 0.481 195 L N 2.215 123.426 121.223 -0.020 0.000 2.422 195 L HA 0.544 4.882 4.340 -0.002 0.000 0.264 195 L C -2.282 174.526 176.870 -0.103 0.000 0.984 195 L CA -1.735 53.031 54.840 -0.122 0.000 0.819 195 L CB 2.769 44.838 42.059 0.015 0.000 1.330 195 L HN 0.313 nan 8.230 nan 0.000 0.410 196 P HA 0.325 nan 4.420 nan 0.000 0.284 196 P C -0.576 176.675 177.300 -0.082 0.000 1.253 196 P CA -0.326 62.681 63.100 -0.155 0.000 0.800 196 P CB 1.290 32.857 31.700 -0.222 0.000 0.961 197 I N 1.963 122.502 120.570 -0.052 0.000 2.588 197 I HA 0.072 4.241 4.170 -0.002 0.000 0.283 197 I C 0.597 176.639 176.117 -0.125 0.000 1.119 197 I CA -0.278 60.958 61.300 -0.107 0.000 1.419 197 I CB 0.720 38.610 38.000 -0.183 0.000 1.394 197 I HN 0.066 nan 8.210 nan 0.000 0.562 198 V N 5.489 125.303 119.914 -0.166 0.000 2.612 198 V HA 0.187 4.306 4.120 -0.002 0.000 0.301 198 V C -0.042 175.937 176.094 -0.191 0.000 1.046 198 V CA -0.889 61.273 62.300 -0.230 0.000 0.946 198 V CB 1.661 33.192 31.823 -0.487 0.000 1.003 198 V HN 0.640 nan 8.190 nan 0.000 0.459 199 E N 2.663 122.769 120.200 -0.158 0.000 2.452 199 E HA 0.085 4.433 4.350 -0.002 0.000 0.261 199 E C 1.170 177.712 176.600 -0.098 0.000 0.987 199 E CA 0.100 56.440 56.400 -0.101 0.000 0.926 199 E CB 0.314 29.971 29.700 -0.071 0.000 0.934 199 E HN 0.371 nan 8.360 nan 0.000 0.452 200 R N 3.408 123.883 120.500 -0.041 0.000 2.096 200 R HA -0.161 4.178 4.340 -0.002 0.000 0.240 200 R C -0.775 175.529 176.300 0.006 0.000 1.139 200 R CA 1.722 57.822 56.100 0.001 0.000 0.952 200 R CB -1.487 28.834 30.300 0.034 0.000 0.854 200 R HN 0.484 nan 8.270 nan 0.000 0.436 201 P HA -0.118 nan 4.420 nan 0.000 0.216 201 P C 1.524 178.827 177.300 0.005 0.000 1.150 201 P CA 1.104 64.211 63.100 0.012 0.000 0.843 201 P CB 0.016 31.720 31.700 0.006 0.000 0.787 202 V N -0.994 118.893 119.914 -0.046 0.000 2.379 202 V HA -0.245 3.873 4.120 -0.002 0.000 0.245 202 V C 2.532 178.564 176.094 -0.104 0.000 1.044 202 V CA 1.811 64.062 62.300 -0.081 0.000 1.036 202 V CB -1.486 30.233 31.823 -0.173 0.000 0.664 202 V HN 0.205 nan 8.190 nan 0.000 0.453 203 c N 0.020 118.526 118.600 -0.156 0.000 2.413 203 c HA -0.211 4.357 4.570 -0.002 0.000 0.277 203 c C 2.811 177.043 174.090 0.237 0.000 1.228 203 c CA 1.629 57.925 56.329 -0.055 0.000 1.731 203 c CB -0.944 41.531 42.510 -0.057 0.000 2.042 203 c HN 0.612 nan 8.230 nan 0.000 0.468 204 K N 0.680 121.188 120.400 0.180 0.000 2.074 204 K HA -0.212 4.107 4.320 -0.002 0.000 0.209 204 K C 1.197 177.890 176.600 0.155 0.000 1.048 204 K CA 2.123 58.516 56.287 0.177 0.000 0.926 204 K CB -0.284 32.284 32.500 0.114 0.000 0.713 204 K HN 0.376 nan 8.250 nan 0.000 0.444 205 D N -0.263 120.211 120.400 0.124 0.000 2.363 205 D HA -0.053 4.585 4.640 -0.002 0.000 0.226 205 D C 1.443 177.836 176.300 0.155 0.000 1.020 205 D CA 0.840 54.909 54.000 0.115 0.000 0.892 205 D CB 0.275 41.127 40.800 0.087 0.000 0.900 205 D HN 0.334 nan 8.370 nan 0.000 0.531 206 S N -1.938 113.896 115.700 0.224 0.000 2.535 206 S HA 0.095 4.564 4.470 -0.002 0.000 0.214 206 S C 0.909 175.670 174.600 0.267 0.000 0.980 206 S CA -0.222 58.149 58.200 0.284 0.000 0.907 206 S CB 0.674 64.153 63.200 0.465 0.000 0.790 206 S HN 0.062 nan 8.310 nan 0.000 0.510 207 T N 0.057 114.756 114.554 0.242 0.000 2.864 207 T HA 0.501 4.849 4.350 -0.002 0.000 0.299 207 T C -0.057 174.708 174.700 0.108 0.000 1.166 207 T CA -0.805 61.413 62.100 0.197 0.000 1.007 207 T CB 1.667 70.691 68.868 0.260 0.000 1.219 207 T HN 0.114 nan 8.240 nan 0.000 0.506 208 R N 0.828 121.361 120.500 0.055 0.000 2.265 208 R HA 0.283 4.622 4.340 -0.002 0.000 0.194 208 R C 0.537 176.808 176.300 -0.049 0.000 0.931 208 R CA -0.084 56.019 56.100 0.006 0.000 1.032 208 R CB 0.165 30.460 30.300 -0.008 0.000 0.980 208 R HN 0.454 nan 8.270 nan 0.000 0.497 209 I N 2.220 122.730 120.570 -0.100 0.000 2.588 209 I HA 0.007 4.175 4.170 -0.002 0.000 0.283 209 I C 0.827 176.850 176.117 -0.157 0.000 1.119 209 I CA -0.104 61.049 61.300 -0.246 0.000 1.419 209 I CB 0.341 37.967 38.000 -0.622 0.000 1.394 209 I HN 0.025 nan 8.210 nan 0.000 0.562 210 R N 6.075 126.479 120.500 -0.160 0.000 2.351 210 R HA 0.224 4.563 4.340 -0.002 0.000 0.318 210 R C -0.603 175.670 176.300 -0.044 0.000 1.055 210 R CA -0.490 55.563 56.100 -0.078 0.000 0.968 210 R CB 0.310 30.564 30.300 -0.076 0.000 0.974 210 R HN 0.362 nan 8.270 nan 0.000 0.439 211 I N 4.126 124.723 120.570 0.044 0.000 2.472 211 I HA 0.183 4.352 4.170 -0.002 0.000 0.290 211 I C 0.957 177.138 176.117 0.107 0.000 1.016 211 I CA -0.115 61.265 61.300 0.133 0.000 1.348 211 I CB 1.105 39.238 38.000 0.221 0.000 1.417 211 I HN 0.737 nan 8.210 nan 0.000 0.521 212 T N -0.169 114.462 114.554 0.128 0.000 2.926 212 T HA 0.373 4.722 4.350 -0.002 0.000 0.289 212 T C 0.458 175.225 174.700 0.112 0.000 1.054 212 T CA -0.654 61.499 62.100 0.088 0.000 1.015 212 T CB 1.786 70.686 68.868 0.054 0.000 1.167 212 T HN 0.407 nan 8.240 nan 0.000 0.526 213 D N 0.507 120.947 120.400 0.066 0.000 2.351 213 D HA -0.020 4.618 4.640 -0.002 0.000 0.216 213 D C 0.988 177.307 176.300 0.032 0.000 0.968 213 D CA 0.610 54.638 54.000 0.045 0.000 0.899 213 D CB -0.142 40.652 40.800 -0.009 0.000 0.907 213 D HN 0.466 nan 8.370 nan 0.000 0.514 214 N N -0.076 118.668 118.700 0.074 0.000 2.313 214 N HA 0.093 4.832 4.740 -0.002 0.000 0.207 214 N C 0.214 175.866 175.510 0.237 0.000 1.141 214 N CA 0.237 53.355 53.050 0.113 0.000 0.830 214 N CB 0.520 39.047 38.487 0.066 0.000 1.008 214 N HN 0.285 nan 8.380 nan 0.000 0.481 215 M N -0.007 119.760 119.600 0.277 0.000 2.631 215 M HA 0.519 4.998 4.480 -0.002 0.000 0.288 215 M C -1.319 175.203 176.300 0.371 0.000 1.260 215 M CA -1.056 54.411 55.300 0.279 0.000 0.842 215 M CB 2.618 35.410 32.600 0.320 0.000 1.743 215 M HN -0.053 nan 8.290 nan 0.000 0.461 216 F N -0.243 119.798 119.950 0.152 0.000 2.693 216 F HA 0.806 5.331 4.527 -0.003 0.000 0.309 216 F C -1.332 174.349 175.800 -0.198 0.000 1.129 216 F CA -1.596 56.400 58.000 -0.007 0.000 0.948 216 F CB 0.640 39.599 39.000 -0.068 0.000 1.315 216 F HN 0.887 nan 8.300 nan 0.000 0.447 217 c N 2.088 120.583 118.600 -0.175 0.000 2.667 217 c HA 1.050 5.618 4.570 -0.002 0.000 0.323 217 c C -0.467 173.491 174.090 -0.220 0.000 1.214 217 c CA 0.164 56.149 56.329 -0.574 0.000 1.721 217 c CB 0.762 42.449 42.510 -1.371 0.000 2.275 217 c HN 1.715 nan 8.230 nan 0.000 0.491 218 A N 1.510 124.250 122.820 -0.133 0.000 2.587 218 A HA 1.059 5.377 4.320 -0.002 0.000 0.293 218 A C -0.132 177.526 177.584 0.124 0.000 1.087 218 A CA 0.219 52.239 52.037 -0.028 0.000 0.692 218 A CB 1.266 20.211 19.000 -0.091 0.000 1.291 218 A HN 3.045 nan 8.150 nan 0.000 0.407 219 G N -0.978 107.870 108.800 0.080 0.000 2.326 219 G HA2 0.424 4.382 3.960 -0.002 0.000 0.413 219 G HA3 0.424 4.382 3.960 -0.002 0.000 0.413 219 G C -1.403 173.526 174.900 0.050 0.000 1.444 219 G CA -0.934 44.206 45.100 0.067 0.000 1.002 219 G HN 0.919 nan 8.290 nan 0.000 0.649 220 Y N 0.953 121.327 120.300 0.123 0.000 2.304 220 Y HA 0.520 5.067 4.550 -0.003 0.000 0.327 220 Y C 1.415 177.370 175.900 0.091 0.000 1.209 220 Y CA -0.104 58.062 58.100 0.110 0.000 1.299 220 Y CB 1.095 39.586 38.460 0.053 0.000 1.249 220 Y HN 0.403 nan 8.280 nan 0.000 0.519 221 K N 3.223 123.812 120.400 0.315 0.000 2.126 221 K HA 0.177 4.495 4.320 -0.002 0.000 0.257 221 K C -1.881 174.792 176.600 0.121 0.000 1.007 221 K CA -1.540 54.880 56.287 0.221 0.000 0.928 221 K CB 0.380 33.023 32.500 0.238 0.000 1.013 221 K HN 0.309 nan 8.250 nan 0.000 0.473 222 P HA -0.245 nan 4.420 nan 0.000 0.216 222 P C 0.503 177.825 177.300 0.036 0.000 1.154 222 P CA 1.558 64.679 63.100 0.035 0.000 0.865 222 P CB 0.067 31.785 31.700 0.029 0.000 0.789 223 D N -0.866 119.564 120.400 0.051 0.000 2.349 223 D HA -0.105 4.533 4.640 -0.002 0.000 0.224 223 D C 1.247 177.567 176.300 0.034 0.000 1.029 223 D CA 0.631 54.654 54.000 0.038 0.000 0.879 223 D CB -0.803 40.022 40.800 0.042 0.000 0.906 223 D HN 0.249 nan 8.370 nan 0.000 0.528 224 E N -0.216 120.014 120.200 0.051 0.000 2.442 224 E HA 0.185 4.533 4.350 -0.002 0.000 0.195 224 E C 1.561 178.123 176.600 -0.064 0.000 1.030 224 E CA 0.410 56.831 56.400 0.035 0.000 0.869 224 E CB 0.183 29.971 29.700 0.147 0.000 0.857 224 E HN 0.444 nan 8.360 nan 0.000 0.505 225 G N 1.980 110.744 108.800 -0.061 0.000 3.444 225 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.222 225 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.222 225 G C 0.326 175.122 174.900 -0.173 0.000 1.358 225 G CA 0.419 45.460 45.100 -0.098 0.000 0.880 225 G HN 0.227 nan 8.290 nan 0.000 0.555 226 K N 1.655 121.838 120.400 -0.361 0.000 2.380 226 K HA 0.474 4.793 4.320 -0.002 0.000 0.267 226 K C 0.954 177.347 176.600 -0.345 0.000 0.990 226 K CA 0.412 56.386 56.287 -0.521 0.000 0.946 226 K CB 0.443 32.285 32.500 -1.098 0.000 0.937 226 K HN 0.573 nan 8.250 nan 0.000 0.491 227 R N -0.156 120.271 120.500 -0.122 0.000 3.151 227 R HA 0.707 5.046 4.340 -0.002 0.000 0.231 227 R C -0.473 175.941 176.300 0.190 0.000 1.511 227 R CA -1.103 55.040 56.100 0.071 0.000 1.047 227 R CB 1.622 31.936 30.300 0.023 0.000 1.565 227 R HN 0.784 nan 8.270 nan 0.000 0.513 228 G N 0.669 109.559 108.800 0.149 0.000 2.535 228 G HA2 0.244 4.202 3.960 -0.002 0.000 0.662 228 G HA3 0.244 4.202 3.960 -0.002 0.000 0.662 228 G C -1.990 172.987 174.900 0.129 0.000 1.417 228 G CA -0.615 44.573 45.100 0.147 0.000 0.866 228 G HN 0.592 nan 8.290 nan 0.000 0.647 229 D N -0.494 119.969 120.400 0.106 0.000 2.728 229 D HA 0.722 5.360 4.640 -0.002 0.000 0.249 229 D C 0.333 176.692 176.300 0.098 0.000 1.225 229 D CA 0.713 54.774 54.000 0.102 0.000 0.748 229 D CB 1.500 42.333 40.800 0.055 0.000 1.326 229 D HN 1.266 nan 8.370 nan 0.000 0.426 230 A N 0.416 123.302 122.820 0.109 0.000 2.249 230 A HA 0.775 5.094 4.320 -0.002 0.000 0.281 230 A C 0.141 177.746 177.584 0.035 0.000 1.127 230 A CA 0.005 52.093 52.037 0.084 0.000 0.833 230 A CB 0.653 19.703 19.000 0.084 0.000 1.140 230 A HN 0.789 nan 8.150 nan 0.000 0.502 231 c N -1.722 116.894 118.600 0.027 0.000 3.266 231 c HA 0.555 5.123 4.570 -0.002 0.000 0.369 231 c C -0.436 173.667 174.090 0.021 0.000 1.580 231 c CA -0.446 55.896 56.329 0.021 0.000 1.165 231 c CB 0.564 43.090 42.510 0.027 0.000 1.835 231 c HN 1.120 nan 8.230 nan 0.000 0.433 232 E N 0.295 120.509 120.200 0.023 0.000 2.502 232 E HA 0.383 4.732 4.350 -0.002 0.000 0.261 232 E C 1.051 177.665 176.600 0.022 0.000 0.974 232 E CA 2.327 58.741 56.400 0.023 0.000 0.936 232 E CB 0.064 29.777 29.700 0.022 0.000 0.926 232 E HN 1.714 nan 8.360 nan 0.000 0.459 233 G N 4.318 113.132 108.800 0.023 0.000 2.258 233 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.233 233 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.233 233 G C 0.817 175.734 174.900 0.028 0.000 1.006 233 G CA 0.325 45.439 45.100 0.023 0.000 0.620 233 G HN 0.621 nan 8.290 nan 0.000 0.511 234 D N 1.391 121.809 120.400 0.031 0.000 2.333 234 D HA 0.180 4.819 4.640 -0.002 0.000 0.208 234 D C 1.515 177.842 176.300 0.044 0.000 0.984 234 D CA 0.909 54.934 54.000 0.041 0.000 0.873 234 D CB -0.048 40.782 40.800 0.050 0.000 0.935 234 D HN 0.511 nan 8.370 nan 0.000 0.521 235 S N -0.207 115.512 115.700 0.032 0.000 2.599 235 S HA 0.236 4.705 4.470 -0.002 0.000 0.303 235 S C 1.660 176.289 174.600 0.048 0.000 1.267 235 S CA 0.556 58.775 58.200 0.032 0.000 1.055 235 S CB 0.712 63.931 63.200 0.031 0.000 0.790 235 S HN 0.456 nan 8.310 nan 0.000 0.500 236 G N 1.981 110.817 108.800 0.059 0.000 2.284 236 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.247 236 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.247 236 G C 0.487 175.444 174.900 0.094 0.000 1.012 236 G CA 0.077 45.222 45.100 0.075 0.000 0.618 236 G HN 1.273 nan 8.290 nan 0.000 0.521 237 G N 1.087 109.945 108.800 0.096 0.000 2.667 237 G HA2 0.531 4.489 3.960 -0.002 0.000 0.250 237 G HA3 0.531 4.489 3.960 -0.002 0.000 0.250 237 G C -1.863 173.134 174.900 0.161 0.000 1.212 237 G CA 0.045 45.211 45.100 0.109 0.000 0.874 237 G HN 0.442 nan 8.290 nan 0.000 0.561 238 P HA 0.346 nan 4.420 nan 0.000 0.290 238 P C -1.502 175.934 177.300 0.227 0.000 1.275 238 P CA -0.610 62.603 63.100 0.189 0.000 0.841 238 P CB 1.646 33.420 31.700 0.124 0.000 1.042 239 F N 4.378 124.404 119.950 0.126 0.000 2.402 239 F HA 0.434 4.960 4.527 -0.002 0.000 0.355 239 F C -0.579 175.282 175.800 0.101 0.000 1.123 239 F CA -0.568 57.461 58.000 0.049 0.000 1.021 239 F CB 0.932 39.871 39.000 -0.102 0.000 1.160 239 F HN 0.194 nan 8.300 nan 0.000 0.451 240 V N 4.251 124.032 119.914 -0.223 0.000 2.960 240 V HA 0.716 4.834 4.120 -0.002 0.000 0.315 240 V C -0.775 175.304 176.094 -0.026 0.000 1.087 240 V CA -0.999 61.314 62.300 0.022 0.000 0.982 240 V CB 2.127 34.054 31.823 0.172 0.000 1.039 240 V HN 0.841 nan 8.190 nan 0.000 0.437 241 M N 2.307 121.995 119.600 0.148 0.000 2.446 241 M HA 0.541 5.020 4.480 -0.002 0.000 0.294 241 M C -0.917 175.324 176.300 -0.100 0.000 1.158 241 M CA -0.548 54.761 55.300 0.015 0.000 0.899 241 M CB 2.727 35.317 32.600 -0.017 0.000 1.687 241 M HN 0.801 nan 8.290 nan 0.000 0.455 242 K N 1.531 121.608 120.400 -0.538 0.000 2.234 242 K HA 0.383 4.701 4.320 -0.002 0.000 0.277 242 K C -0.412 175.930 176.600 -0.430 0.000 1.038 242 K CA -0.172 55.574 56.287 -0.903 0.000 0.888 242 K CB 1.419 32.907 32.500 -1.688 0.000 1.091 242 K HN 0.695 nan 8.250 nan 0.000 0.467 243 S N 5.008 120.588 115.700 -0.199 0.000 2.531 243 S HA 0.163 4.632 4.470 -0.002 0.000 0.279 243 S C -1.440 173.013 174.600 -0.245 0.000 1.305 243 S CA -1.332 56.807 58.200 -0.101 0.000 1.058 243 S CB 0.734 64.042 63.200 0.180 0.000 0.899 243 S HN 0.603 nan 8.310 nan 0.000 0.493 244 P HA 0.095 nan 4.420 nan 0.000 0.249 244 P C 0.541 177.553 177.300 -0.481 0.000 1.229 244 P CA 0.409 63.209 63.100 -0.499 0.000 0.788 244 P CB 0.005 31.328 31.700 -0.629 0.000 1.072 245 F N 1.928 121.837 119.950 -0.069 0.000 2.220 245 F HA 0.096 4.621 4.527 -0.002 0.000 0.290 245 F C 2.054 177.836 175.800 -0.029 0.000 1.080 245 F CA 1.207 59.178 58.000 -0.049 0.000 1.318 245 F CB -1.055 37.913 39.000 -0.053 0.000 1.063 245 F HN 0.052 nan 8.300 nan 0.000 0.498 246 N N -1.226 117.575 118.700 0.168 0.000 2.159 246 N HA 0.091 4.830 4.740 -0.002 0.000 0.217 246 N C -0.427 175.103 175.510 0.033 0.000 1.223 246 N CA 0.187 53.299 53.050 0.103 0.000 0.896 246 N CB -0.178 38.392 38.487 0.137 0.000 1.064 246 N HN 0.116 nan 8.380 nan 0.000 0.518 247 N N 0.418 119.102 118.700 -0.027 0.000 2.725 247 N HA -0.180 4.558 4.740 -0.002 0.000 0.249 247 N C -1.060 174.363 175.510 -0.146 0.000 1.103 247 N CA 0.530 53.509 53.050 -0.119 0.000 0.707 247 N CB -0.698 37.738 38.487 -0.085 0.000 1.043 247 N HN 0.456 nan 8.380 nan 0.000 0.553 248 R N -0.546 119.890 120.500 -0.106 0.000 2.668 248 R HA 0.408 4.746 4.340 -0.002 0.000 0.279 248 R C -0.642 175.491 176.300 -0.279 0.000 0.976 248 R CA -0.585 55.417 56.100 -0.162 0.000 0.978 248 R CB 0.840 31.011 30.300 -0.214 0.000 1.133 248 R HN 0.112 nan 8.270 nan 0.000 0.484 249 W N 1.672 122.847 121.300 -0.208 0.000 2.351 249 W HA 0.282 4.944 4.660 0.004 0.000 0.311 249 W C -0.505 175.842 176.519 -0.286 0.000 1.168 249 W CA 0.025 57.285 57.345 -0.142 0.000 1.200 249 W CB 0.530 29.932 29.460 -0.097 0.000 1.221 249 W HN 0.397 nan 8.180 nan 0.000 0.519 250 Y N 1.349 121.764 120.300 0.192 0.000 2.393 250 Y HA 0.235 4.784 4.550 -0.001 0.000 0.341 250 Y C 0.162 176.161 175.900 0.165 0.000 0.988 250 Y CA -1.318 56.868 58.100 0.143 0.000 1.078 250 Y CB 1.801 40.307 38.460 0.078 0.000 1.203 250 Y HN 0.307 nan 8.280 nan 0.000 0.453 251 Q N 3.398 123.381 119.800 0.303 0.000 2.349 251 Q HA 0.229 4.567 4.340 -0.002 0.000 0.254 251 Q C -0.076 176.105 176.000 0.302 0.000 0.980 251 Q CA -0.457 55.508 55.803 0.272 0.000 0.924 251 Q CB 0.680 29.550 28.738 0.221 0.000 1.209 251 Q HN 0.762 nan 8.270 nan 0.000 0.445 252 M N 2.019 121.819 119.600 0.335 0.000 2.486 252 M HA 0.297 4.775 4.480 -0.002 0.000 0.264 252 M C 0.727 177.268 176.300 0.401 0.000 1.125 252 M CA 0.544 56.017 55.300 0.288 0.000 1.144 252 M CB 0.094 32.802 32.600 0.180 0.000 1.353 252 M HN 0.580 nan 8.290 nan 0.000 0.466 253 G N 0.275 109.384 108.800 0.515 0.000 2.725 253 G HA2 0.748 4.706 3.960 -0.002 0.000 0.288 253 G HA3 0.748 4.706 3.960 -0.002 0.000 0.288 253 G C -1.480 173.637 174.900 0.362 0.000 1.399 253 G CA -0.595 44.764 45.100 0.432 0.000 0.859 253 G HN 0.126 nan 8.290 nan 0.000 0.479 254 I N 0.461 121.200 120.570 0.283 0.000 2.498 254 I HA 0.263 4.432 4.170 -0.002 0.000 0.290 254 I C -0.074 176.163 176.117 0.199 0.000 1.032 254 I CA -1.071 60.375 61.300 0.244 0.000 1.073 254 I CB 2.411 40.514 38.000 0.171 0.000 1.251 254 I HN 0.136 nan 8.210 nan 0.000 0.426 255 V N 4.924 124.949 119.914 0.185 0.000 2.509 255 V HA -0.039 4.079 4.120 -0.002 0.000 0.297 255 V C 0.891 176.918 176.094 -0.112 0.000 1.014 255 V CA 0.814 63.066 62.300 -0.080 0.000 1.127 255 V CB 0.799 32.627 31.823 0.009 0.000 0.925 255 V HN 0.980 nan 8.190 nan 0.000 0.480 256 S N 5.163 120.717 115.700 -0.244 0.000 2.979 256 S HA 0.318 4.787 4.470 -0.002 0.000 0.243 256 S C 0.013 174.685 174.600 0.121 0.000 1.036 256 S CA -0.003 58.187 58.200 -0.018 0.000 0.846 256 S CB 0.500 63.745 63.200 0.075 0.000 0.806 256 S HN 0.876 nan 8.310 nan 0.000 0.568 257 W N -0.274 120.939 121.300 -0.145 0.000 2.959 257 W HA 0.628 5.286 4.660 -0.003 0.000 0.358 257 W C -0.655 175.853 176.519 -0.019 0.000 1.228 257 W CA -0.587 56.707 57.345 -0.086 0.000 1.183 257 W CB 0.380 29.784 29.460 -0.094 0.000 1.467 257 W HN 0.526 nan 8.180 nan 0.000 0.578 258 G N 0.429 109.452 108.800 0.372 0.000 2.442 258 G HA2 0.368 4.327 3.960 -0.002 0.000 0.296 258 G HA3 0.368 4.327 3.960 -0.002 0.000 0.296 258 G C -2.211 172.858 174.900 0.282 0.000 1.564 258 G CA -0.992 44.260 45.100 0.252 0.000 0.828 258 G HN 0.419 nan 8.290 nan 0.000 0.571 259 E N 0.773 121.125 120.200 0.254 0.000 2.001 259 E HA 0.489 4.837 4.350 -0.002 0.000 0.279 259 E C 0.895 177.556 176.600 0.103 0.000 1.045 259 E CA 0.661 57.164 56.400 0.172 0.000 0.833 259 E CB 1.132 30.939 29.700 0.178 0.000 1.077 259 E HN 1.494 nan 8.360 nan 0.000 0.397 260 G N 2.111 110.957 108.800 0.077 0.000 2.642 260 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.231 260 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.231 260 G C -0.556 174.368 174.900 0.041 0.000 1.338 260 G CA -0.495 44.633 45.100 0.048 0.000 0.883 260 G HN 0.626 nan 8.290 nan 0.000 0.570 261 c N -0.663 117.953 118.600 0.026 0.000 2.516 261 c HA 0.648 5.217 4.570 -0.002 0.000 0.338 261 c C 0.381 174.478 174.090 0.011 0.000 1.132 261 c CA 0.864 57.205 56.329 0.020 0.000 1.310 261 c CB 0.980 43.504 42.510 0.023 0.000 1.898 261 c HN 1.538 nan 8.230 nan 0.000 0.452 262 D N 1.710 122.111 120.400 0.003 0.000 2.772 262 D HA -0.178 4.461 4.640 -0.002 0.000 0.233 262 D C 0.180 176.467 176.300 -0.023 0.000 1.143 262 D CA 0.980 54.978 54.000 -0.005 0.000 0.700 262 D CB -0.396 40.414 40.800 0.017 0.000 1.076 262 D HN 0.685 nan 8.370 nan 0.000 0.430 263 R N 0.646 121.124 120.500 -0.037 0.000 2.410 263 R HA 0.298 4.636 4.340 -0.002 0.000 0.288 263 R C -0.105 176.148 176.300 -0.079 0.000 1.051 263 R CA -0.780 55.298 56.100 -0.037 0.000 1.021 263 R CB 0.582 30.872 30.300 -0.016 0.000 1.032 263 R HN 0.153 nan 8.270 nan 0.000 0.481 264 D N 0.893 121.259 120.400 -0.057 0.000 2.493 264 D HA 0.080 4.719 4.640 -0.002 0.000 0.240 264 D C 1.374 177.622 176.300 -0.086 0.000 1.142 264 D CA 1.479 55.437 54.000 -0.070 0.000 0.872 264 D CB 0.789 41.572 40.800 -0.028 0.000 1.173 264 D HN 0.791 nan 8.370 nan 0.000 0.467 265 G N 1.533 110.245 108.800 -0.146 0.000 2.205 265 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.261 265 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.261 265 G C 0.379 175.188 174.900 -0.151 0.000 0.980 265 G CA 0.208 45.255 45.100 -0.088 0.000 0.632 265 G HN 0.424 nan 8.290 nan 0.000 0.533 266 K N -0.432 119.783 120.400 -0.309 0.000 2.221 266 K HA 0.794 5.112 4.320 -0.002 0.000 0.243 266 K C -0.734 175.530 176.600 -0.560 0.000 0.968 266 K CA -0.642 55.530 56.287 -0.192 0.000 0.846 266 K CB 1.508 33.989 32.500 -0.031 0.000 1.141 266 K HN 0.223 nan 8.250 nan 0.000 0.434 267 Y N -1.571 118.733 120.300 0.007 0.000 2.609 267 Y HA 0.471 5.019 4.550 -0.003 0.000 0.342 267 Y C 0.753 176.518 175.900 -0.225 0.000 1.058 267 Y CA -1.172 56.844 58.100 -0.140 0.000 1.055 267 Y CB 1.774 40.055 38.460 -0.298 0.000 1.292 267 Y HN 0.668 nan 8.280 nan 0.000 0.476 268 G N 0.783 109.527 108.800 -0.094 0.000 2.372 268 G HA2 0.499 4.457 3.960 -0.002 0.000 0.283 268 G HA3 0.499 4.457 3.960 -0.002 0.000 0.283 268 G C -1.556 172.978 174.900 -0.611 0.000 1.177 268 G CA -0.186 44.762 45.100 -0.253 0.000 0.842 268 G HN 0.307 nan 8.290 nan 0.000 0.503 269 F N 0.747 120.137 119.950 -0.933 0.000 2.443 269 F HA 0.558 5.083 4.527 -0.003 0.000 0.335 269 F C -0.436 174.653 175.800 -1.184 0.000 1.104 269 F CA -0.386 56.964 58.000 -1.083 0.000 1.013 269 F CB 2.005 39.863 39.000 -1.903 0.000 1.136 269 F HN 0.332 nan 8.300 nan 0.000 0.470 270 Y N -0.057 119.802 120.300 -0.734 0.000 2.499 270 Y HA 0.414 4.962 4.550 -0.004 0.000 0.347 270 Y C 0.160 175.754 175.900 -0.511 0.000 0.987 270 Y CA -1.516 56.160 58.100 -0.707 0.000 1.044 270 Y CB 1.541 39.292 38.460 -1.182 0.000 1.245 270 Y HN 0.399 nan 8.280 nan 0.000 0.461 271 T N 2.491 117.013 114.554 -0.053 0.000 2.888 271 T HA -0.033 4.315 4.350 -0.002 0.000 0.301 271 T C -0.188 174.628 174.700 0.193 0.000 1.001 271 T CA -0.099 62.055 62.100 0.090 0.000 1.147 271 T CB -0.133 68.808 68.868 0.123 0.000 0.931 271 T HN 0.472 nan 8.240 nan 0.000 0.541 272 H N 4.316 123.509 119.070 0.205 0.000 3.157 272 H HA 0.149 4.704 4.556 -0.002 0.000 0.260 272 H C 1.014 176.506 175.328 0.274 0.000 1.232 272 H CA -0.394 55.867 56.048 0.355 0.000 1.488 272 H CB 0.074 30.027 29.762 0.319 0.000 1.548 272 H HN 0.393 nan 8.280 nan 0.000 0.487 273 V N 6.087 126.238 119.914 0.396 0.000 2.287 273 V HA -0.298 3.820 4.120 -0.002 0.000 0.248 273 V C 2.219 178.538 176.094 0.375 0.000 1.053 273 V CA 1.921 64.430 62.300 0.347 0.000 1.027 273 V CB -0.885 31.123 31.823 0.309 0.000 0.646 273 V HN 0.601 nan 8.190 nan 0.000 0.447 274 F N 1.234 121.389 119.950 0.343 0.000 2.134 274 F HA -0.150 4.375 4.527 -0.003 0.000 0.299 274 F C 2.582 178.539 175.800 0.262 0.000 1.097 274 F CA 1.591 59.764 58.000 0.287 0.000 1.264 274 F CB -0.361 38.796 39.000 0.261 0.000 1.001 274 F HN -0.051 nan 8.300 nan 0.000 0.479 275 R N 0.454 121.051 120.500 0.163 0.000 2.159 275 R HA -0.088 4.250 4.340 -0.002 0.000 0.237 275 R C 1.688 177.913 176.300 -0.125 0.000 1.131 275 R CA 1.238 57.241 56.100 -0.162 0.000 0.982 275 R CB -0.809 29.355 30.300 -0.226 0.000 0.868 275 R HN 0.388 nan 8.270 nan 0.000 0.453 276 L N -0.009 121.223 121.223 0.015 0.000 2.818 276 L HA 0.187 4.525 4.340 -0.002 0.000 0.243 276 L C 1.920 178.872 176.870 0.138 0.000 1.185 276 L CA -0.109 54.782 54.840 0.085 0.000 0.988 276 L CB 0.137 42.283 42.059 0.144 0.000 1.292 276 L HN -0.046 nan 8.230 nan 0.000 0.519 277 K N 0.951 121.342 120.400 -0.015 0.000 2.211 277 K HA -0.127 4.191 4.320 -0.002 0.000 0.203 277 K C 1.845 178.456 176.600 0.020 0.000 1.050 277 K CA 1.106 57.403 56.287 0.016 0.000 0.945 277 K CB 0.245 32.720 32.500 -0.043 0.000 0.732 277 K HN 0.239 nan 8.250 nan 0.000 0.451 278 K N -0.536 119.858 120.400 -0.010 0.000 2.057 278 K HA -0.202 4.116 4.320 -0.002 0.000 0.207 278 K C 1.783 178.425 176.600 0.069 0.000 1.049 278 K CA 1.670 57.968 56.287 0.018 0.000 0.931 278 K CB -0.256 32.249 32.500 0.010 0.000 0.714 278 K HN 0.300 nan 8.250 nan 0.000 0.440 279 W N 1.915 123.198 121.300 -0.028 0.000 2.355 279 W HA -0.132 4.525 4.660 -0.004 0.000 0.309 279 W C 1.517 178.040 176.519 0.006 0.000 1.206 279 W CA 1.220 58.560 57.345 -0.008 0.000 1.284 279 W CB -0.285 29.173 29.460 -0.005 0.000 1.145 279 W HN -0.088 nan 8.180 nan 0.000 0.502 280 I N 0.525 121.038 120.570 -0.094 0.000 2.118 280 I HA -0.376 3.793 4.170 -0.002 0.000 0.241 280 I C 2.525 178.468 176.117 -0.290 0.000 1.070 280 I CA 2.053 63.173 61.300 -0.299 0.000 1.327 280 I CB -0.865 37.138 38.000 0.004 0.000 1.034 280 I HN 0.068 nan 8.210 nan 0.000 0.405 281 Q N 1.325 121.041 119.800 -0.140 0.000 2.124 281 Q HA -0.232 4.107 4.340 -0.002 0.000 0.202 281 Q C 2.086 178.001 176.000 -0.140 0.000 0.977 281 Q CA 1.732 57.474 55.803 -0.102 0.000 0.850 281 Q CB -0.207 28.510 28.738 -0.035 0.000 0.901 281 Q HN 0.338 nan 8.270 nan 0.000 0.429 282 K N -0.984 119.311 120.400 -0.175 0.000 2.057 282 K HA -0.109 4.210 4.320 -0.002 0.000 0.207 282 K C 1.771 178.237 176.600 -0.223 0.000 1.049 282 K CA 1.446 57.638 56.287 -0.159 0.000 0.931 282 K CB -0.035 32.394 32.500 -0.117 0.000 0.714 282 K HN 0.143 nan 8.250 nan 0.000 0.440 283 V N 1.582 121.249 119.914 -0.410 0.000 2.307 283 V HA -0.243 3.876 4.120 -0.002 0.000 0.245 283 V C 2.297 178.252 176.094 -0.232 0.000 1.045 283 V CA 1.736 63.803 62.300 -0.388 0.000 1.024 283 V CB -0.307 31.112 31.823 -0.673 0.000 0.651 283 V HN 0.330 nan 8.190 nan 0.000 0.449 284 I N 0.174 120.614 120.570 -0.217 0.000 2.315 284 I HA -0.200 3.968 4.170 -0.002 0.000 0.248 284 I C 2.104 178.168 176.117 -0.087 0.000 1.117 284 I CA 1.412 62.636 61.300 -0.128 0.000 1.404 284 I CB -0.474 37.464 38.000 -0.104 0.000 1.071 284 I HN 0.306 nan 8.210 nan 0.000 0.419 285 D N 0.495 120.843 120.400 -0.086 0.000 2.264 285 D HA -0.068 4.571 4.640 -0.002 0.000 0.208 285 D C 0.715 176.984 176.300 -0.052 0.000 0.966 285 D CA 0.472 54.439 54.000 -0.056 0.000 0.864 285 D CB -0.074 40.697 40.800 -0.048 0.000 0.933 285 D HN 0.314 nan 8.370 nan 0.000 0.499 286 Q N 0.000 119.758 119.800 -0.070 0.000 2.315 286 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 286 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 286 Q CB 0.000 28.714 28.738 -0.040 0.000 1.108 286 Q HN 0.000 nan 8.270 nan 0.000 0.481