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 1ldq_1_B DATA FIRST_RESID 203 DATA SEQUENCE KcSLTGKWTN DLGSNMTIGA VNSRGEFTGT YTTAXXXXXX XXXESPLHGT DATA SEQUENCE ENTINKRTQP TFGFTVNWKF SESTTVFTGQ cFIDRNGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDWKA TRVGINIFTR L 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 203 K HA 0.000 nan 4.320 nan 0.000 0.191 203 K C 0.000 176.629 176.600 0.048 0.000 0.988 203 K CA 0.000 56.309 56.287 0.037 0.000 0.838 203 K CB 0.000 32.515 32.500 0.024 0.000 1.064 204 c N 3.209 121.843 118.600 0.057 0.000 2.281 204 c HA 0.553 5.124 4.570 0.001 0.000 0.336 204 c C 0.217 174.344 174.090 0.062 0.000 1.217 204 c CA -0.018 56.362 56.329 0.084 0.000 1.730 204 c CB -0.272 42.295 42.510 0.093 0.000 2.338 204 c HN 0.603 nan 8.230 nan 0.000 0.521 205 S N 4.936 120.684 115.700 0.081 0.000 2.525 205 S HA 0.467 4.938 4.470 0.001 0.000 0.290 205 S C 0.933 175.590 174.600 0.095 0.000 1.152 205 S CA -0.785 57.438 58.200 0.039 0.000 1.072 205 S CB 0.759 63.966 63.200 0.013 0.000 1.027 205 S HN 0.746 nan 8.310 nan 0.000 0.500 206 L N 3.309 124.474 121.223 -0.096 0.000 2.095 206 L HA 0.082 4.423 4.340 0.001 0.000 0.204 206 L C 1.341 178.188 176.870 -0.040 0.000 1.080 206 L CA 1.144 55.831 54.840 -0.254 0.000 0.759 206 L CB -1.830 39.776 42.059 -0.754 0.000 0.914 206 L HN 0.640 nan 8.230 nan 0.000 0.439 207 T N 0.995 115.471 114.554 -0.131 0.000 2.849 207 T HA 0.358 4.708 4.350 0.001 0.000 0.289 207 T C 0.665 175.341 174.700 -0.041 0.000 1.010 207 T CA 0.990 63.031 62.100 -0.099 0.000 1.161 207 T CB 0.246 69.058 68.868 -0.094 0.000 0.989 207 T HN 0.670 nan 8.240 nan 0.000 0.523 208 G N 2.989 111.747 108.800 -0.069 0.000 2.278 208 G HA2 0.142 4.102 3.960 0.001 0.000 0.265 208 G HA3 0.142 4.102 3.960 0.001 0.000 0.265 208 G C -1.749 173.027 174.900 -0.207 0.000 1.329 208 G CA -1.039 43.948 45.100 -0.187 0.000 1.017 208 G HN 0.639 nan 8.290 nan 0.000 0.472 209 K N -0.340 119.827 120.400 -0.388 0.000 2.323 209 K HA 0.605 4.925 4.320 0.001 0.000 0.259 209 K C -1.355 174.981 176.600 -0.440 0.000 0.947 209 K CA -0.410 55.717 56.287 -0.268 0.000 0.819 209 K CB 1.901 34.290 32.500 -0.185 0.000 1.109 209 K HN 0.456 nan 8.250 nan 0.000 0.429 210 W N 0.218 121.467 121.300 -0.086 0.000 2.929 210 W HA 0.533 5.193 4.660 0.001 0.000 0.345 210 W C 0.067 176.650 176.519 0.106 0.000 1.151 210 W CA -0.649 56.710 57.345 0.023 0.000 1.111 210 W CB 1.898 31.366 29.460 0.014 0.000 1.449 210 W HN 0.365 nan 8.180 nan 0.000 0.572 211 T N 0.958 115.792 114.554 0.467 0.000 2.868 211 T HA 0.534 4.885 4.350 0.001 0.000 0.306 211 T C -0.954 173.851 174.700 0.174 0.000 1.224 211 T CA -0.617 61.641 62.100 0.264 0.000 1.012 211 T CB 0.898 69.835 68.868 0.115 0.000 1.221 211 T HN 0.549 nan 8.240 nan 0.000 0.499 212 N N 0.871 119.531 118.700 -0.066 0.000 3.091 212 N HA 0.376 5.117 4.740 0.001 0.000 0.329 212 N C 0.639 176.081 175.510 -0.114 0.000 1.430 212 N CA -0.451 52.423 53.050 -0.293 0.000 0.755 212 N CB 0.351 38.354 38.487 -0.806 0.000 1.626 212 N HN 0.628 nan 8.380 nan 0.000 0.614 213 D N -0.961 119.374 120.400 -0.107 0.000 2.310 213 D HA -0.102 4.539 4.640 0.001 0.000 0.212 213 D C 1.014 177.318 176.300 0.006 0.000 0.965 213 D CA 0.577 54.563 54.000 -0.023 0.000 0.879 213 D CB 0.048 40.848 40.800 0.001 0.000 0.921 213 D HN 0.284 nan 8.370 nan 0.000 0.510 214 L N -0.313 120.915 121.223 0.008 0.000 2.585 214 L HA 0.290 4.631 4.340 0.001 0.000 0.226 214 L C 1.762 178.656 176.870 0.040 0.000 1.113 214 L CA 1.087 55.955 54.840 0.047 0.000 0.876 214 L CB 0.308 42.423 42.059 0.093 0.000 1.072 214 L HN 0.348 nan 8.230 nan 0.000 0.468 215 G N -1.930 106.884 108.800 0.023 0.000 2.195 215 G HA2 -0.247 3.713 3.960 0.001 0.000 0.224 215 G HA3 -0.247 3.713 3.960 0.001 0.000 0.224 215 G C 0.514 175.433 174.900 0.032 0.000 0.990 215 G CA 0.248 45.362 45.100 0.024 0.000 0.639 215 G HN 0.294 nan 8.290 nan 0.000 0.514 216 S N 1.338 117.069 115.700 0.052 0.000 2.580 216 S HA 0.584 5.055 4.470 0.001 0.000 0.274 216 S C 0.183 174.779 174.600 -0.006 0.000 1.329 216 S CA -0.400 57.831 58.200 0.052 0.000 1.036 216 S CB 1.086 64.390 63.200 0.173 0.000 0.919 216 S HN 0.455 nan 8.310 nan 0.000 0.515 217 N N 1.512 120.168 118.700 -0.074 0.000 2.362 217 N HA 0.578 5.318 4.740 0.001 0.000 0.299 217 N C -0.877 174.501 175.510 -0.220 0.000 1.170 217 N CA -0.518 52.497 53.050 -0.057 0.000 0.825 217 N CB 1.805 40.277 38.487 -0.026 0.000 1.299 217 N HN 0.605 nan 8.380 nan 0.000 0.502 218 M N 0.388 119.915 119.600 -0.122 0.000 2.371 218 M HA 0.349 4.829 4.480 0.001 0.000 0.287 218 M C -1.666 174.585 176.300 -0.082 0.000 1.149 218 M CA -0.322 54.841 55.300 -0.229 0.000 0.929 218 M CB 1.932 34.275 32.600 -0.429 0.000 1.683 218 M HN 0.315 nan 8.290 nan 0.000 0.470 219 T N 5.430 119.917 114.554 -0.111 0.000 2.824 219 T HA 0.676 5.027 4.350 0.001 0.000 0.282 219 T C -0.774 173.857 174.700 -0.115 0.000 0.993 219 T CA -0.444 61.609 62.100 -0.078 0.000 0.967 219 T CB 1.226 70.051 68.868 -0.072 0.000 0.960 219 T HN 0.563 nan 8.240 nan 0.000 0.441 220 I N 1.978 122.487 120.570 -0.102 0.000 2.509 220 I HA 0.540 4.710 4.170 0.001 0.000 0.293 220 I C 0.993 177.047 176.117 -0.105 0.000 1.020 220 I CA -0.857 60.351 61.300 -0.154 0.000 1.088 220 I CB 2.016 39.830 38.000 -0.311 0.000 1.267 220 I HN 0.729 nan 8.210 nan 0.000 0.430 221 G N 3.333 112.100 108.800 -0.056 0.000 2.535 221 G HA2 0.587 4.548 3.960 0.001 0.000 0.282 221 G HA3 0.587 4.548 3.960 0.001 0.000 0.282 221 G C -0.089 174.793 174.900 -0.031 0.000 1.350 221 G CA -0.384 44.700 45.100 -0.027 0.000 1.039 221 G HN 0.757 nan 8.290 nan 0.000 0.509 222 A N -1.522 121.294 122.820 -0.007 0.000 2.406 222 A HA 0.465 4.785 4.320 0.001 0.000 0.243 222 A C 0.267 177.877 177.584 0.043 0.000 1.082 222 A CA 0.252 52.287 52.037 -0.004 0.000 0.786 222 A CB 0.597 19.598 19.000 0.002 0.000 1.029 222 A HN 1.857 nan 8.150 nan 0.000 0.495 223 V N 2.258 122.195 119.914 0.039 0.000 2.409 223 V HA 0.534 4.655 4.120 0.001 0.000 0.291 223 V C 0.059 176.202 176.094 0.080 0.000 1.020 223 V CA -0.698 61.672 62.300 0.116 0.000 0.848 223 V CB 0.718 32.613 31.823 0.121 0.000 0.990 223 V HN 1.160 nan 8.190 nan 0.000 0.430 224 N N 4.803 123.553 118.700 0.083 0.000 2.262 224 N HA 0.091 4.832 4.740 0.001 0.000 0.260 224 N C 1.330 176.870 175.510 0.050 0.000 1.305 224 N CA 0.447 53.529 53.050 0.052 0.000 0.913 224 N CB -0.009 38.502 38.487 0.041 0.000 1.116 224 N HN 0.816 nan 8.380 nan 0.000 0.512 225 S N -1.457 114.264 115.700 0.035 0.000 2.406 225 S HA -0.061 4.410 4.470 0.001 0.000 0.228 225 S C 1.477 176.098 174.600 0.035 0.000 1.020 225 S CA 0.377 58.596 58.200 0.031 0.000 0.965 225 S CB -0.406 62.807 63.200 0.022 0.000 0.798 225 S HN 0.540 nan 8.310 nan 0.000 0.488 226 R N 1.086 121.606 120.500 0.034 0.000 2.339 226 R HA 0.169 4.510 4.340 0.001 0.000 0.199 226 R C 1.600 177.928 176.300 0.047 0.000 1.018 226 R CA 0.435 56.553 56.100 0.030 0.000 1.036 226 R CB -0.590 29.720 30.300 0.017 0.000 0.899 226 R HN 0.665 nan 8.270 nan 0.000 0.473 227 G N 1.181 110.025 108.800 0.073 0.000 2.184 227 G HA2 -0.320 3.641 3.960 0.001 0.000 0.264 227 G HA3 -0.320 3.641 3.960 0.001 0.000 0.264 227 G C -0.116 174.887 174.900 0.172 0.000 0.975 227 G CA 0.189 45.363 45.100 0.123 0.000 0.642 227 G HN 0.425 nan 8.290 nan 0.000 0.536 228 E N -0.605 119.651 120.200 0.093 0.000 2.374 228 E HA 0.646 4.996 4.350 0.001 0.000 0.260 228 E C 0.110 176.792 176.600 0.135 0.000 1.101 228 E CA 0.204 56.609 56.400 0.008 0.000 0.907 228 E CB 0.557 30.240 29.700 -0.029 0.000 1.014 228 E HN 0.857 nan 8.360 nan 0.000 0.427 229 F N -2.366 117.590 119.950 0.009 0.000 2.769 229 F HA 0.510 5.038 4.527 0.001 0.000 0.313 229 F C -1.147 174.643 175.800 -0.017 0.000 1.146 229 F CA -0.889 57.098 58.000 -0.021 0.000 0.934 229 F CB 0.990 39.949 39.000 -0.070 0.000 1.283 229 F HN 0.237 nan 8.300 nan 0.000 0.443 230 T N 0.119 114.797 114.554 0.207 0.000 2.864 230 T HA 0.963 5.314 4.350 0.001 0.000 0.289 230 T C -0.333 174.381 174.700 0.024 0.000 1.082 230 T CA -0.362 61.773 62.100 0.057 0.000 1.009 230 T CB 1.846 70.762 68.868 0.079 0.000 1.234 230 T HN 1.480 nan 8.240 nan 0.000 0.526 231 G N -0.121 108.609 108.800 -0.118 0.000 2.364 231 G HA2 0.550 4.511 3.960 0.001 0.000 0.286 231 G HA3 0.550 4.511 3.960 0.001 0.000 0.286 231 G C -1.634 173.179 174.900 -0.145 0.000 1.241 231 G CA -0.470 44.559 45.100 -0.119 0.000 0.887 231 G HN 0.775 nan 8.290 nan 0.000 0.484 232 T N -0.331 114.155 114.554 -0.114 0.000 2.909 232 T HA 0.566 4.917 4.350 0.001 0.000 0.299 232 T C -1.985 172.706 174.700 -0.015 0.000 1.073 232 T CA -0.218 61.850 62.100 -0.055 0.000 0.999 232 T CB 1.978 70.831 68.868 -0.026 0.000 1.098 232 T HN 0.524 nan 8.240 nan 0.000 0.477 233 Y N 1.761 122.024 120.300 -0.061 0.000 2.328 233 Y HA 0.530 5.080 4.550 0.001 0.000 0.336 233 Y C -0.190 175.783 175.900 0.122 0.000 0.960 233 Y CA -0.369 57.740 58.100 0.014 0.000 1.134 233 Y CB 1.340 39.802 38.460 0.004 0.000 1.166 233 Y HN 0.562 nan 8.280 nan 0.000 0.464 234 T N 4.195 118.775 114.554 0.042 0.000 2.797 234 T HA 0.483 4.834 4.350 0.001 0.000 0.279 234 T C -0.790 173.987 174.700 0.128 0.000 0.991 234 T CA -0.582 61.583 62.100 0.110 0.000 0.979 234 T CB 1.343 70.222 68.868 0.019 0.000 0.943 234 T HN 0.615 nan 8.240 nan 0.000 0.444 235 T N 1.295 115.962 114.554 0.188 0.000 2.982 235 T HA 0.673 5.024 4.350 0.001 0.000 0.321 235 T C -0.413 174.295 174.700 0.015 0.000 1.229 235 T CA -0.408 61.781 62.100 0.149 0.000 1.044 235 T CB 1.113 70.166 68.868 0.308 0.000 1.184 235 T HN 0.776 nan 8.240 nan 0.000 0.477 247 S N 2.507 118.370 115.700 0.273 0.000 2.546 247 S HA 0.633 5.103 4.470 0.001 0.000 0.274 247 S C -2.723 171.899 174.600 0.036 0.000 1.121 247 S CA -1.155 57.158 58.200 0.188 0.000 0.887 247 S CB 2.209 65.555 63.200 0.242 0.000 1.094 247 S HN 0.326 nan 8.310 nan 0.000 0.474 248 P HA 0.484 nan 4.420 nan 0.000 0.279 248 P C -1.250 175.879 177.300 -0.285 0.000 1.252 248 P CA -0.636 62.369 63.100 -0.158 0.000 0.811 248 P CB 0.667 32.292 31.700 -0.125 0.000 1.035 249 L N 0.360 121.328 121.223 -0.425 0.000 2.393 249 L HA 0.656 4.997 4.340 0.001 0.000 0.260 249 L C -1.375 175.118 176.870 -0.629 0.000 1.002 249 L CA -0.650 53.960 54.840 -0.384 0.000 0.818 249 L CB 2.011 43.944 42.059 -0.210 0.000 1.369 249 L HN 0.463 nan 8.230 nan 0.000 0.412 250 H N 1.273 120.305 119.070 -0.063 0.000 2.782 250 H HA 0.787 5.344 4.556 0.001 0.000 0.347 250 H C -0.343 174.859 175.328 -0.210 0.000 1.038 250 H CA -0.174 55.782 56.048 -0.154 0.000 1.255 250 H CB 2.437 32.128 29.762 -0.119 0.000 1.623 250 H HN 1.095 nan 8.280 nan 0.000 0.525 251 G N 0.744 109.222 108.800 -0.536 0.000 2.866 251 G HA2 0.537 4.498 3.960 0.001 0.000 0.289 251 G HA3 0.537 4.498 3.960 0.001 0.000 0.289 251 G C -1.074 173.214 174.900 -1.020 0.000 1.396 251 G CA -0.490 44.221 45.100 -0.648 0.000 0.848 251 G HN 0.442 nan 8.290 nan 0.000 0.515 252 T N -0.286 114.012 114.554 -0.426 0.000 2.903 252 T HA 0.584 4.935 4.350 0.001 0.000 0.299 252 T C -1.208 173.711 174.700 0.366 0.000 1.093 252 T CA -0.503 61.545 62.100 -0.087 0.000 1.002 252 T CB 2.316 71.175 68.868 -0.013 0.000 1.127 252 T HN 0.606 nan 8.240 nan 0.000 0.488 253 E N 1.798 122.229 120.200 0.385 0.000 2.238 253 E HA 0.309 4.660 4.350 0.001 0.000 0.267 253 E C -0.792 175.930 176.600 0.202 0.000 0.887 253 E CA -0.771 55.850 56.400 0.369 0.000 0.769 253 E CB 1.149 31.032 29.700 0.305 0.000 1.187 253 E HN 0.518 nan 8.360 nan 0.000 0.416 254 N N 2.428 121.225 118.700 0.162 0.000 2.442 254 N HA -0.005 4.736 4.740 0.001 0.000 0.265 254 N C 0.578 176.132 175.510 0.073 0.000 1.138 254 N CA 0.443 53.549 53.050 0.093 0.000 0.956 254 N CB 1.281 39.805 38.487 0.062 0.000 1.067 254 N HN 0.668 nan 8.380 nan 0.000 0.474 255 T N 1.804 116.394 114.554 0.059 0.000 3.031 255 T HA 0.025 4.376 4.350 0.001 0.000 0.254 255 T C 2.142 176.862 174.700 0.033 0.000 1.060 255 T CA -0.137 61.991 62.100 0.047 0.000 1.135 255 T CB 0.151 69.045 68.868 0.044 0.000 0.896 255 T HN 0.350 nan 8.240 nan 0.000 0.472 256 I N 3.374 123.961 120.570 0.029 0.000 4.726 256 I HA -0.332 3.838 4.170 0.001 0.000 0.070 256 I C 1.528 177.657 176.117 0.019 0.000 0.650 256 I CA 1.692 63.005 61.300 0.021 0.000 0.525 256 I CB -1.433 36.578 38.000 0.018 0.000 0.478 256 I HN 0.369 nan 8.210 nan 0.000 0.194 257 N N 2.039 120.750 118.700 0.018 0.000 2.416 257 N HA -0.016 4.725 4.740 0.001 0.000 0.215 257 N C -0.346 175.175 175.510 0.018 0.000 1.208 257 N CA 0.074 53.134 53.050 0.016 0.000 0.834 257 N CB -0.185 38.312 38.487 0.015 0.000 1.072 257 N HN 0.347 nan 8.380 nan 0.000 0.472 258 K N 1.234 121.646 120.400 0.020 0.000 4.462 258 K HA -0.247 4.074 4.320 0.001 0.000 0.278 258 K C -0.199 176.412 176.600 0.019 0.000 0.789 258 K CA 0.694 56.993 56.287 0.021 0.000 0.765 258 K CB -0.692 31.820 32.500 0.020 0.000 1.839 258 K HN 0.302 nan 8.250 nan 0.000 0.418 259 R N -0.130 120.381 120.500 0.019 0.000 2.549 259 R HA 0.147 4.487 4.340 0.001 0.000 0.267 259 R C 1.864 178.173 176.300 0.016 0.000 1.045 259 R CA 0.053 56.163 56.100 0.016 0.000 1.115 259 R CB 0.455 30.761 30.300 0.010 0.000 1.121 259 R HN 0.478 nan 8.270 nan 0.000 0.543 260 T N -1.941 112.624 114.554 0.019 0.000 2.942 260 T HA -0.080 4.270 4.350 0.001 0.000 0.265 260 T C 0.695 175.405 174.700 0.016 0.000 1.062 260 T CA 0.767 62.881 62.100 0.024 0.000 1.139 260 T CB 0.159 69.049 68.868 0.036 0.000 0.883 260 T HN 0.507 nan 8.240 nan 0.000 0.468 261 Q N 2.330 122.126 119.800 -0.008 0.000 2.644 261 Q HA 0.352 4.693 4.340 0.001 0.000 0.245 261 Q C -2.827 173.110 176.000 -0.104 0.000 1.064 261 Q CA -2.222 53.537 55.803 -0.074 0.000 0.860 261 Q CB 1.349 30.016 28.738 -0.118 0.000 1.145 261 Q HN 0.359 nan 8.270 nan 0.000 0.515 262 P HA -0.021 nan 4.420 nan 0.000 0.268 262 P C -0.123 177.197 177.300 0.032 0.000 1.208 262 P CA 0.136 63.248 63.100 0.019 0.000 0.777 262 P CB 0.789 32.529 31.700 0.067 0.000 0.875 263 T N 1.510 116.087 114.554 0.038 0.000 2.943 263 T HA 0.760 5.111 4.350 0.001 0.000 0.284 263 T C -0.622 174.151 174.700 0.123 0.000 1.015 263 T CA -0.098 61.977 62.100 -0.041 0.000 1.042 263 T CB 0.011 68.839 68.868 -0.066 0.000 1.055 263 T HN 0.397 nan 8.240 nan 0.000 0.500 264 F N -1.192 118.783 119.950 0.042 0.000 2.926 264 F HA 0.768 5.296 4.527 0.001 0.000 0.321 264 F C -0.679 175.203 175.800 0.135 0.000 1.168 264 F CA -1.113 56.963 58.000 0.127 0.000 0.890 264 F CB 0.889 40.004 39.000 0.193 0.000 1.357 264 F HN 0.823 nan 8.300 nan 0.000 0.468 265 G N 0.370 109.495 108.800 0.542 0.000 2.733 265 G HA2 0.660 4.620 3.960 0.001 0.000 0.297 265 G HA3 0.660 4.620 3.960 0.001 0.000 0.297 265 G C -2.222 172.942 174.900 0.440 0.000 1.452 265 G CA -0.558 44.732 45.100 0.317 0.000 0.940 265 G HN 1.422 nan 8.290 nan 0.000 0.547 266 F N -0.989 119.128 119.950 0.278 0.000 2.645 266 F HA 0.872 5.399 4.527 0.001 0.000 0.310 266 F C -0.488 175.391 175.800 0.131 0.000 1.102 266 F CA -1.245 56.838 58.000 0.138 0.000 0.952 266 F CB 1.541 40.624 39.000 0.138 0.000 1.326 266 F HN 0.441 nan 8.300 nan 0.000 0.456 267 T N 1.712 116.433 114.554 0.279 0.000 2.855 267 T HA 0.622 4.972 4.350 0.001 0.000 0.281 267 T C -1.014 173.736 174.700 0.083 0.000 1.007 267 T CA -0.677 61.498 62.100 0.124 0.000 1.009 267 T CB 1.875 70.774 68.868 0.051 0.000 0.983 267 T HN 0.570 nan 8.240 nan 0.000 0.455 268 V N 3.654 123.498 119.914 -0.116 0.000 2.313 268 V HA 0.321 4.442 4.120 0.001 0.000 0.278 268 V C 0.377 176.074 176.094 -0.662 0.000 1.017 268 V CA -0.929 61.096 62.300 -0.457 0.000 0.823 268 V CB 0.991 32.304 31.823 -0.851 0.000 1.010 268 V HN 0.886 nan 8.190 nan 0.000 0.443 269 N N 5.192 123.652 118.700 -0.399 0.000 2.448 269 N HA 0.135 4.876 4.740 0.001 0.000 0.250 269 N C -0.398 174.945 175.510 -0.278 0.000 1.136 269 N CA -0.627 52.267 53.050 -0.260 0.000 0.953 269 N CB 0.347 38.792 38.487 -0.071 0.000 1.251 269 N HN 0.643 nan 8.380 nan 0.000 0.502 270 W N 3.298 124.532 121.300 -0.110 0.000 2.295 270 W HA 0.011 4.672 4.660 0.002 0.000 0.335 270 W C 1.240 177.654 176.519 -0.176 0.000 1.351 270 W CA -0.748 56.453 57.345 -0.240 0.000 1.273 270 W CB 0.545 29.690 29.460 -0.526 0.000 1.214 270 W HN 0.364 nan 8.180 nan 0.000 0.563 271 K N 2.472 123.015 120.400 0.238 0.000 2.358 271 K HA 0.125 4.445 4.320 0.001 0.000 0.197 271 K C 0.597 177.351 176.600 0.257 0.000 1.025 271 K CA 0.114 56.527 56.287 0.209 0.000 1.104 271 K CB -0.145 32.488 32.500 0.222 0.000 0.855 271 K HN 0.496 nan 8.250 nan 0.000 0.531 272 F N -1.883 118.168 119.950 0.168 0.000 2.706 272 F HA 0.443 4.970 4.527 0.001 0.000 0.313 272 F C 0.154 175.978 175.800 0.041 0.000 1.096 272 F CA -0.840 57.209 58.000 0.081 0.000 1.219 272 F CB -0.063 38.967 39.000 0.050 0.000 1.051 272 F HN -0.123 nan 8.300 nan 0.000 0.568 273 S N -0.030 115.518 115.700 -0.254 0.000 2.611 273 S HA 0.268 4.739 4.470 0.001 0.000 0.268 273 S C -0.461 174.073 174.600 -0.110 0.000 1.156 273 S CA -0.549 57.534 58.200 -0.194 0.000 0.817 273 S CB 1.006 64.005 63.200 -0.336 0.000 1.122 273 S HN 0.379 nan 8.310 nan 0.000 0.466 274 E N 0.757 120.918 120.200 -0.065 0.000 2.335 274 E HA 0.338 4.689 4.350 0.001 0.000 0.191 274 E C -0.037 176.560 176.600 -0.005 0.000 1.077 274 E CA -0.435 55.952 56.400 -0.022 0.000 1.010 274 E CB 0.202 29.892 29.700 -0.016 0.000 1.141 274 E HN 0.332 nan 8.360 nan 0.000 0.452 275 S N 0.330 116.032 115.700 0.003 0.000 2.713 275 S HA 0.492 4.962 4.470 0.001 0.000 0.283 275 S C -0.167 174.590 174.600 0.261 0.000 1.161 275 S CA -0.350 57.889 58.200 0.064 0.000 0.999 275 S CB 1.746 64.919 63.200 -0.044 0.000 1.039 275 S HN 0.173 nan 8.310 nan 0.000 0.548 276 T N 1.617 116.303 114.554 0.220 0.000 2.952 276 T HA 0.555 4.906 4.350 0.001 0.000 0.305 276 T C -1.050 173.737 174.700 0.146 0.000 1.064 276 T CA -0.497 61.686 62.100 0.137 0.000 1.008 276 T CB 1.783 70.662 68.868 0.019 0.000 1.078 276 T HN 0.505 nan 8.240 nan 0.000 0.459 277 T N 2.219 116.805 114.554 0.053 0.000 2.863 277 T HA 0.718 5.069 4.350 0.001 0.000 0.285 277 T C -0.461 174.202 174.700 -0.061 0.000 1.009 277 T CA -0.725 61.389 62.100 0.024 0.000 0.989 277 T CB 1.401 70.331 68.868 0.104 0.000 1.004 277 T HN 0.635 nan 8.240 nan 0.000 0.455 278 V N 0.403 120.252 119.914 -0.109 0.000 2.588 278 V HA 0.861 4.981 4.120 0.001 0.000 0.304 278 V C -1.429 174.554 176.094 -0.186 0.000 1.042 278 V CA -1.058 61.197 62.300 -0.075 0.000 0.877 278 V CB 1.069 32.865 31.823 -0.045 0.000 0.996 278 V HN 0.696 nan 8.190 nan 0.000 0.425 279 F N 1.694 121.413 119.950 -0.386 0.000 2.538 279 F HA 0.896 5.423 4.527 0.001 0.000 0.325 279 F C 0.544 176.137 175.800 -0.346 0.000 1.066 279 F CA -0.506 57.291 58.000 -0.339 0.000 0.946 279 F CB 2.396 41.026 39.000 -0.618 0.000 1.199 279 F HN 0.776 nan 8.300 nan 0.000 0.473 280 T N 0.124 114.651 114.554 -0.044 0.000 2.932 280 T HA 0.767 5.117 4.350 0.001 0.000 0.318 280 T C -0.597 173.902 174.700 -0.335 0.000 1.265 280 T CA -0.109 61.846 62.100 -0.241 0.000 1.036 280 T CB 1.507 70.274 68.868 -0.168 0.000 1.209 280 T HN 1.109 nan 8.240 nan 0.000 0.484 281 G N 1.641 109.992 108.800 -0.748 0.000 2.348 281 G HA2 0.510 4.471 3.960 0.001 0.000 0.296 281 G HA3 0.510 4.471 3.960 0.001 0.000 0.296 281 G C -1.959 172.510 174.900 -0.718 0.000 1.258 281 G CA -0.489 44.294 45.100 -0.527 0.000 0.868 281 G HN 0.801 nan 8.290 nan 0.000 0.488 282 Q N -1.424 118.184 119.800 -0.320 0.000 2.423 282 Q HA 0.562 4.903 4.340 0.001 0.000 0.278 282 Q C -1.290 174.628 176.000 -0.138 0.000 1.097 282 Q CA -0.746 54.870 55.803 -0.311 0.000 0.809 282 Q CB 2.591 30.984 28.738 -0.574 0.000 1.391 282 Q HN 0.796 nan 8.270 nan 0.000 0.428 283 c N 4.194 122.730 118.600 -0.106 0.000 2.265 283 c HA 0.636 5.207 4.570 0.001 0.000 0.332 283 c C -1.073 172.919 174.090 -0.164 0.000 1.248 283 c CA -0.362 55.951 56.329 -0.026 0.000 1.727 283 c CB -1.284 41.232 42.510 0.010 0.000 2.348 283 c HN 0.678 nan 8.230 nan 0.000 0.519 284 F N 5.514 125.541 119.950 0.128 0.000 2.523 284 F HA 0.630 5.158 4.527 0.002 0.000 0.329 284 F C 0.411 176.280 175.800 0.115 0.000 1.061 284 F CA -1.021 57.044 58.000 0.108 0.000 0.967 284 F CB 1.064 40.122 39.000 0.097 0.000 1.218 284 F HN 0.241 nan 8.300 nan 0.000 0.480 285 I N 2.304 123.079 120.570 0.342 0.000 2.328 285 I HA 0.140 4.311 4.170 0.001 0.000 0.287 285 I C 0.219 176.449 176.117 0.188 0.000 1.012 285 I CA -0.523 60.905 61.300 0.213 0.000 1.195 285 I CB 0.397 38.489 38.000 0.153 0.000 1.350 285 I HN 0.522 nan 8.210 nan 0.000 0.464 286 D N 5.136 125.628 120.400 0.153 0.000 2.349 286 D HA 0.063 4.704 4.640 0.001 0.000 0.239 286 D C 1.343 177.677 176.300 0.057 0.000 1.315 286 D CA -0.161 53.890 54.000 0.086 0.000 0.937 286 D CB 1.220 42.070 40.800 0.084 0.000 1.133 286 D HN 0.289 nan 8.370 nan 0.000 0.489 287 R N 0.647 121.163 120.500 0.026 0.000 2.115 287 R HA -0.101 4.240 4.340 0.001 0.000 0.226 287 R C 1.277 177.594 176.300 0.027 0.000 1.100 287 R CA 0.709 56.822 56.100 0.021 0.000 0.980 287 R CB -0.797 29.507 30.300 0.005 0.000 0.875 287 R HN 0.497 nan 8.270 nan 0.000 0.445 288 N N 0.128 118.846 118.700 0.031 0.000 2.501 288 N HA -0.003 4.738 4.740 0.001 0.000 0.195 288 N C 1.014 176.546 175.510 0.036 0.000 1.213 288 N CA 0.877 53.945 53.050 0.030 0.000 0.864 288 N CB -0.058 38.446 38.487 0.029 0.000 0.999 288 N HN 0.307 nan 8.380 nan 0.000 0.454 289 G N -0.569 108.259 108.800 0.045 0.000 2.179 289 G HA2 -0.326 3.634 3.960 0.001 0.000 0.260 289 G HA3 -0.326 3.634 3.960 0.001 0.000 0.260 289 G C -0.143 174.794 174.900 0.061 0.000 0.977 289 G CA 0.396 45.526 45.100 0.050 0.000 0.641 289 G HN 0.511 nan 8.290 nan 0.000 0.533 290 K N 0.769 121.211 120.400 0.071 0.000 2.118 290 K HA 0.471 4.792 4.320 0.001 0.000 0.264 290 K C 0.077 176.760 176.600 0.138 0.000 1.000 290 K CA -0.561 55.777 56.287 0.085 0.000 0.929 290 K CB 1.280 33.826 32.500 0.077 0.000 1.021 290 K HN 0.352 nan 8.250 nan 0.000 0.463 291 E N 1.200 121.498 120.200 0.163 0.000 2.289 291 E HA 0.214 4.565 4.350 0.001 0.000 0.278 291 E C -1.043 175.784 176.600 0.378 0.000 1.032 291 E CA -0.384 56.179 56.400 0.272 0.000 0.854 291 E CB 1.640 31.524 29.700 0.307 0.000 1.046 291 E HN 0.141 nan 8.360 nan 0.000 0.409 292 V N 4.929 125.077 119.914 0.390 0.000 2.888 292 V HA 0.392 4.512 4.120 0.001 0.000 0.309 292 V C -1.613 174.680 176.094 0.331 0.000 1.114 292 V CA -0.706 61.826 62.300 0.387 0.000 0.940 292 V CB 1.640 33.633 31.823 0.283 0.000 1.021 292 V HN 0.535 nan 8.190 nan 0.000 0.426 293 L N 6.706 128.086 121.223 0.261 0.000 2.298 293 L HA 0.613 4.954 4.340 0.001 0.000 0.284 293 L C -0.318 176.771 176.870 0.365 0.000 1.013 293 L CA -0.738 54.230 54.840 0.213 0.000 0.824 293 L CB 1.544 43.555 42.059 -0.080 0.000 1.221 293 L HN 0.460 nan 8.230 nan 0.000 0.418 294 K N 3.062 123.689 120.400 0.379 0.000 2.234 294 K HA 0.515 4.836 4.320 0.001 0.000 0.277 294 K C -0.001 176.768 176.600 0.282 0.000 1.038 294 K CA -0.217 56.266 56.287 0.328 0.000 0.888 294 K CB 1.816 34.524 32.500 0.348 0.000 1.091 294 K HN 0.705 nan 8.250 nan 0.000 0.467 295 T N 0.023 114.767 114.554 0.316 0.000 2.883 295 T HA 0.692 5.043 4.350 0.001 0.000 0.301 295 T C -0.212 174.631 174.700 0.238 0.000 1.158 295 T CA -0.948 61.329 62.100 0.296 0.000 1.007 295 T CB 1.466 70.662 68.868 0.546 0.000 1.186 295 T HN 0.351 nan 8.240 nan 0.000 0.499 296 M N 2.561 122.227 119.600 0.110 0.000 2.530 296 M HA 0.601 5.082 4.480 0.001 0.000 0.307 296 M C -1.222 175.030 176.300 -0.081 0.000 1.161 296 M CA -0.755 54.495 55.300 -0.083 0.000 0.903 296 M CB 2.509 35.020 32.600 -0.149 0.000 1.711 296 M HN 0.837 nan 8.290 nan 0.000 0.451 297 W N 2.116 123.296 121.300 -0.201 0.000 2.975 297 W HA 0.811 5.472 4.660 0.001 0.000 0.342 297 W C -2.560 173.784 176.519 -0.291 0.000 1.168 297 W CA -1.009 56.072 57.345 -0.441 0.000 1.141 297 W CB 0.995 29.809 29.460 -1.078 0.000 1.445 297 W HN 0.514 nan 8.180 nan 0.000 0.560 298 L N 2.996 124.308 121.223 0.149 0.000 2.381 298 L HA 0.403 4.744 4.340 0.001 0.000 0.274 298 L C -0.967 176.049 176.870 0.244 0.000 0.988 298 L CA -1.062 53.870 54.840 0.154 0.000 0.824 298 L CB 2.074 44.143 42.059 0.017 0.000 1.263 298 L HN 0.305 nan 8.230 nan 0.000 0.410 299 L N 4.201 125.618 121.223 0.323 0.000 2.295 299 L HA 0.531 4.872 4.340 0.001 0.000 0.281 299 L C -0.363 176.566 176.870 0.098 0.000 1.018 299 L CA -0.365 54.577 54.840 0.169 0.000 0.841 299 L CB 1.120 43.247 42.059 0.113 0.000 1.218 299 L HN 0.523 nan 8.230 nan 0.000 0.424 300 R N 3.261 123.800 120.500 0.066 0.000 2.207 300 R HA 0.641 4.981 4.340 0.001 0.000 0.334 300 R C -0.550 175.758 176.300 0.013 0.000 1.013 300 R CA 0.084 56.201 56.100 0.028 0.000 0.858 300 R CB 0.657 30.968 30.300 0.019 0.000 1.094 300 R HN 0.826 nan 8.270 nan 0.000 0.457 301 S N 2.303 117.991 115.700 -0.020 0.000 2.617 301 S HA 0.515 4.986 4.470 0.001 0.000 0.283 301 S C -0.355 174.218 174.600 -0.045 0.000 1.189 301 S CA -0.752 57.423 58.200 -0.041 0.000 1.036 301 S CB 1.442 64.604 63.200 -0.064 0.000 1.014 301 S HN 0.678 nan 8.310 nan 0.000 0.522 302 S N 0.686 116.360 115.700 -0.043 0.000 2.525 302 S HA 0.664 5.134 4.470 0.001 0.000 0.278 302 S C 0.057 174.625 174.600 -0.052 0.000 1.234 302 S CA -0.587 57.589 58.200 -0.040 0.000 1.058 302 S CB 0.513 63.697 63.200 -0.027 0.000 0.983 302 S HN 1.559 nan 8.310 nan 0.000 0.495 303 V N 0.650 120.531 119.914 -0.055 0.000 2.960 303 V HA 0.589 4.710 4.120 0.001 0.000 0.315 303 V C 0.303 176.373 176.094 -0.040 0.000 1.087 303 V CA -1.098 61.165 62.300 -0.062 0.000 0.982 303 V CB 1.605 33.372 31.823 -0.094 0.000 1.039 303 V HN 0.804 nan 8.190 nan 0.000 0.437 304 N N 1.008 119.688 118.700 -0.033 0.000 2.173 304 N HA -0.022 4.719 4.740 0.001 0.000 0.184 304 N C 0.390 175.893 175.510 -0.012 0.000 1.025 304 N CA 1.285 54.323 53.050 -0.019 0.000 0.852 304 N CB -0.009 38.469 38.487 -0.014 0.000 0.998 304 N HN 0.950 nan 8.380 nan 0.000 0.427 305 D N 0.745 121.139 120.400 -0.010 0.000 2.168 305 D HA 0.086 4.727 4.640 0.001 0.000 0.246 305 D C 0.630 176.934 176.300 0.006 0.000 1.050 305 D CA -0.450 53.552 54.000 0.003 0.000 0.857 305 D CB 2.030 42.839 40.800 0.015 0.000 1.169 305 D HN -0.033 nan 8.370 nan 0.000 0.453 306 I N 2.922 123.501 120.570 0.015 0.000 3.387 306 I HA -0.043 4.128 4.170 0.001 0.000 0.298 306 I C 1.195 177.342 176.117 0.050 0.000 1.311 306 I CA 0.752 62.065 61.300 0.022 0.000 1.318 306 I CB -0.176 37.838 38.000 0.022 0.000 1.023 306 I HN 0.496 nan 8.210 nan 0.000 0.540 307 G N -0.554 108.284 108.800 0.062 0.000 2.833 307 G HA2 -0.034 3.926 3.960 0.001 0.000 0.210 307 G HA3 -0.034 3.926 3.960 0.001 0.000 0.210 307 G C 1.020 176.028 174.900 0.180 0.000 1.139 307 G CA 0.025 45.200 45.100 0.126 0.000 0.771 307 G HN 0.358 nan 8.290 nan 0.000 0.535 308 D N 0.634 121.052 120.400 0.030 0.000 2.339 308 D HA -0.006 4.634 4.640 0.001 0.000 0.217 308 D C 1.457 177.555 176.300 -0.336 0.000 1.050 308 D CA 0.161 54.063 54.000 -0.164 0.000 0.856 308 D CB 0.522 41.234 40.800 -0.147 0.000 0.922 308 D HN 0.273 nan 8.370 nan 0.000 0.518 309 D N 1.131 121.461 120.400 -0.116 0.000 2.190 309 D HA -0.191 4.450 4.640 0.001 0.000 0.200 309 D C 2.167 178.404 176.300 -0.104 0.000 0.992 309 D CA 0.988 54.934 54.000 -0.090 0.000 0.854 309 D CB -0.202 40.604 40.800 0.009 0.000 0.936 309 D HN 0.378 nan 8.370 nan 0.000 0.462 310 W N 1.526 122.826 121.300 -0.001 0.000 2.424 310 W HA -0.143 4.517 4.660 0.001 0.000 0.264 310 W C 0.744 177.262 176.519 -0.001 0.000 1.229 310 W CA 1.065 58.409 57.345 -0.002 0.000 1.208 310 W CB -0.678 28.780 29.460 -0.003 0.000 1.127 310 W HN 0.230 nan 8.180 nan 0.000 0.588 311 K N -0.148 119.762 120.400 -0.818 0.000 2.478 311 K HA 0.548 4.868 4.320 0.001 0.000 0.205 311 K C 1.479 177.854 176.600 -0.376 0.000 1.033 311 K CA 0.488 56.338 56.287 -0.729 0.000 1.091 311 K CB 0.135 31.776 32.500 -1.432 0.000 0.844 311 K HN -0.086 nan 8.250 nan 0.000 0.507 312 A N 1.028 123.694 122.820 -0.255 0.000 2.123 312 A HA 0.080 4.401 4.320 0.001 0.000 0.214 312 A C 0.516 178.055 177.584 -0.075 0.000 1.152 312 A CA 0.499 52.445 52.037 -0.152 0.000 0.728 312 A CB -0.062 18.868 19.000 -0.117 0.000 0.814 312 A HN 0.272 nan 8.150 nan 0.000 0.464 313 T N 1.275 115.799 114.554 -0.050 0.000 2.758 313 T HA 0.482 4.833 4.350 0.001 0.000 0.285 313 T C -0.103 174.606 174.700 0.016 0.000 0.981 313 T CA -0.379 61.719 62.100 -0.004 0.000 0.965 313 T CB 1.037 69.906 68.868 0.002 0.000 0.927 313 T HN 0.339 nan 8.240 nan 0.000 0.448 314 R N 1.460 121.998 120.500 0.064 0.000 2.668 314 R HA 0.803 5.143 4.340 0.001 0.000 0.279 314 R C -0.961 175.375 176.300 0.060 0.000 0.976 314 R CA -0.861 55.294 56.100 0.092 0.000 0.978 314 R CB 2.082 32.496 30.300 0.190 0.000 1.133 314 R HN 0.398 nan 8.270 nan 0.000 0.484 315 V N 0.821 120.652 119.914 -0.139 0.000 2.876 315 V HA 0.915 5.036 4.120 0.001 0.000 0.312 315 V C -0.559 174.976 176.094 -0.932 0.000 1.085 315 V CA -0.138 61.877 62.300 -0.476 0.000 0.945 315 V CB 1.941 33.585 31.823 -0.298 0.000 1.017 315 V HN 0.953 nan 8.190 nan 0.000 0.428 316 G N 4.471 112.234 108.800 -1.728 0.000 2.554 316 G HA2 0.644 4.605 3.960 0.001 0.000 0.306 316 G HA3 0.644 4.605 3.960 0.001 0.000 0.306 316 G C -1.443 172.693 174.900 -1.275 0.000 1.320 316 G CA -0.123 44.072 45.100 -1.509 0.000 0.800 316 G HN 1.473 nan 8.290 nan 0.000 0.481 317 I N -2.850 117.432 120.570 -0.480 0.000 3.108 317 I HA 0.884 5.054 4.170 0.001 0.000 0.312 317 I C -1.036 175.292 176.117 0.352 0.000 1.095 317 I CA -1.232 60.012 61.300 -0.092 0.000 1.000 317 I CB 2.698 40.684 38.000 -0.023 0.000 1.229 317 I HN 0.547 nan 8.210 nan 0.000 0.454 318 N N 2.068 120.994 118.700 0.376 0.000 2.554 318 N HA 0.513 5.254 4.740 0.001 0.000 0.271 318 N C -1.771 173.862 175.510 0.205 0.000 1.081 318 N CA -0.531 52.722 53.050 0.339 0.000 0.994 318 N CB 2.161 41.016 38.487 0.614 0.000 1.641 318 N HN 0.533 nan 8.380 nan 0.000 0.511 319 I N 3.108 123.677 120.570 -0.001 0.000 2.354 319 I HA 0.435 4.606 4.170 0.001 0.000 0.292 319 I C -0.920 175.126 176.117 -0.119 0.000 0.989 319 I CA -0.476 60.859 61.300 0.059 0.000 1.188 319 I CB 0.773 38.822 38.000 0.081 0.000 1.342 319 I HN 0.320 nan 8.210 nan 0.000 0.457 320 F N 3.336 123.402 119.950 0.193 0.000 2.492 320 F HA 0.597 5.125 4.527 0.002 0.000 0.327 320 F C 0.519 176.541 175.800 0.370 0.000 1.079 320 F CA -0.596 57.544 58.000 0.234 0.000 0.967 320 F CB 2.149 41.219 39.000 0.116 0.000 1.169 320 F HN 0.269 nan 8.300 nan 0.000 0.472 321 T N 1.903 116.829 114.554 0.619 0.000 2.903 321 T HA 0.483 4.834 4.350 0.001 0.000 0.299 321 T C -0.581 174.327 174.700 0.347 0.000 1.093 321 T CA -0.984 61.411 62.100 0.491 0.000 1.002 321 T CB 1.009 70.019 68.868 0.237 0.000 1.127 321 T HN 0.591 nan 8.240 nan 0.000 0.488 322 R N 2.235 122.699 120.500 -0.060 0.000 2.643 322 R HA 0.324 4.665 4.340 0.001 0.000 0.270 322 R C 0.050 176.226 176.300 -0.207 0.000 1.061 322 R CA -0.659 55.162 56.100 -0.466 0.000 1.107 322 R CB 0.260 30.189 30.300 -0.618 0.000 0.999 322 R HN 0.408 nan 8.270 nan 0.000 0.460 323 L N 0.000 121.085 121.223 -0.230 0.000 2.949 323 L HA 0.000 4.341 4.340 0.001 0.000 0.249 323 L CA 0.000 54.765 54.840 -0.124 0.000 0.813 323 L CB 0.000 41.995 42.059 -0.106 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502