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 1s32_1_F DATA FIRST_RESID 215 DATA SEQUENCE AKRHRKVLRD NIQGITKPAI RRLARRGGVK RISGLIYEET RGVLKVFLEN DATA SEQUENCE VIRDAVTYTE HAKRKTVTAM DVVYALKRQG RTLYGFGG 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 215 A HA 0.000 nan 4.320 nan 0.000 0.244 215 A C 0.000 177.585 177.584 0.002 0.000 1.274 215 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 215 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 216 K N 0.922 121.324 120.400 0.003 0.000 2.202 216 K HA 0.345 4.665 4.320 0.000 0.000 0.238 216 K C 0.624 177.233 176.600 0.015 0.000 1.070 216 K CA 0.063 56.357 56.287 0.011 0.000 0.859 216 K CB 0.324 32.831 32.500 0.012 0.000 1.140 216 K HN 0.978 nan 8.250 nan 0.000 0.515 217 R N -0.598 119.922 120.500 0.034 0.000 2.562 217 R HA 0.171 4.511 4.340 0.000 0.000 0.217 217 R C 0.249 176.584 176.300 0.058 0.000 1.234 217 R CA -0.669 55.469 56.100 0.065 0.000 1.027 217 R CB -0.362 30.003 30.300 0.108 0.000 1.525 217 R HN 0.540 nan 8.270 nan 0.000 0.527 218 H N 1.151 120.223 119.070 0.003 0.000 3.217 218 H HA 0.002 4.558 4.556 0.000 0.000 0.272 218 H C -0.295 175.035 175.328 0.003 0.000 0.929 218 H CA 0.832 56.881 56.048 0.003 0.000 1.425 218 H CB 0.346 30.109 29.762 0.003 0.000 1.505 218 H HN 0.201 nan 8.280 nan 0.000 0.542 219 R N 4.233 124.757 120.500 0.040 0.000 2.332 219 R HA 0.091 4.432 4.340 0.000 0.000 0.306 219 R C 0.099 176.427 176.300 0.047 0.000 1.117 219 R CA -0.612 55.513 56.100 0.041 0.000 1.108 219 R CB 1.219 31.525 30.300 0.009 0.000 1.126 219 R HN 0.496 nan 8.270 nan 0.000 0.548 220 K N 2.211 122.665 120.400 0.090 0.000 2.513 220 K HA -0.100 4.220 4.320 0.000 0.000 0.275 220 K C 0.017 176.644 176.600 0.045 0.000 1.025 220 K CA 0.100 56.439 56.287 0.086 0.000 1.125 220 K CB 0.488 33.029 32.500 0.069 0.000 0.843 220 K HN 0.220 nan 8.250 nan 0.000 0.486 221 V N 6.602 126.539 119.914 0.039 0.000 2.625 221 V HA -0.130 3.990 4.120 0.000 0.000 0.305 221 V C 0.663 176.768 176.094 0.019 0.000 1.055 221 V CA 0.537 62.849 62.300 0.021 0.000 1.209 221 V CB -0.175 31.659 31.823 0.020 0.000 0.877 221 V HN 0.574 nan 8.190 nan 0.000 0.489 222 L N 7.871 129.102 121.223 0.014 0.000 2.265 222 L HA 0.637 4.977 4.340 0.000 0.000 0.288 222 L C 0.413 177.290 176.870 0.012 0.000 1.058 222 L CA -0.164 54.684 54.840 0.013 0.000 0.809 222 L CB 0.511 42.577 42.059 0.012 0.000 1.179 222 L HN 0.789 nan 8.230 nan 0.000 0.429 223 R N 1.213 121.721 120.500 0.013 0.000 2.643 223 R HA 0.346 4.686 4.340 0.000 0.000 0.269 223 R C -0.789 175.518 176.300 0.012 0.000 1.037 223 R CA -0.940 55.167 56.100 0.012 0.000 0.894 223 R CB 1.257 31.564 30.300 0.011 0.000 1.238 223 R HN 0.437 nan 8.270 nan 0.000 0.459 224 D N 0.409 120.816 120.400 0.012 0.000 2.983 224 D HA -0.163 4.477 4.640 0.000 0.000 0.225 224 D C 0.029 176.337 176.300 0.013 0.000 1.174 224 D CA 1.182 55.190 54.000 0.013 0.000 0.831 224 D CB -0.580 40.226 40.800 0.011 0.000 1.104 224 D HN 0.712 nan 8.370 nan 0.000 0.421 225 N N -0.195 118.514 118.700 0.014 0.000 2.520 225 N HA -0.117 4.623 4.740 0.000 0.000 0.185 225 N C 1.844 177.364 175.510 0.017 0.000 1.068 225 N CA 0.556 53.615 53.050 0.015 0.000 0.911 225 N CB 0.014 38.510 38.487 0.015 0.000 0.961 225 N HN 0.457 nan 8.380 nan 0.000 0.446 226 I N 1.752 122.334 120.570 0.020 0.000 2.454 226 I HA -0.194 3.976 4.170 0.000 0.000 0.254 226 I C 1.832 177.963 176.117 0.022 0.000 1.156 226 I CA 1.240 62.555 61.300 0.024 0.000 1.433 226 I CB -0.088 37.928 38.000 0.027 0.000 1.082 226 I HN -0.025 nan 8.210 nan 0.000 0.432 227 Q N 0.167 119.977 119.800 0.017 0.000 2.488 227 Q HA 0.044 4.384 4.340 0.000 0.000 0.211 227 Q C 2.102 178.106 176.000 0.006 0.000 0.967 227 Q CA 0.990 56.800 55.803 0.012 0.000 0.926 227 Q CB -0.573 28.170 28.738 0.008 0.000 0.992 227 Q HN 0.631 nan 8.270 nan 0.000 0.506 228 G N 0.380 109.185 108.800 0.009 0.000 2.534 228 G HA2 -0.077 3.883 3.960 0.000 0.000 0.217 228 G HA3 -0.077 3.883 3.960 0.000 0.000 0.217 228 G C 0.782 175.686 174.900 0.006 0.000 1.128 228 G CA -0.102 45.002 45.100 0.006 0.000 0.784 228 G HN 0.191 nan 8.290 nan 0.000 0.542 229 I N 3.547 124.124 120.570 0.012 0.000 2.243 229 I HA 0.127 4.297 4.170 0.000 0.000 0.297 229 I C 1.165 177.288 176.117 0.010 0.000 1.161 229 I CA -0.484 60.826 61.300 0.016 0.000 1.298 229 I CB -1.047 36.970 38.000 0.028 0.000 1.475 229 I HN 0.002 nan 8.210 nan 0.000 0.561 230 T N 1.444 115.993 114.554 -0.008 0.000 2.802 230 T HA 0.100 4.450 4.350 0.000 0.000 0.305 230 T C 1.309 175.968 174.700 -0.068 0.000 1.053 230 T CA -0.390 61.685 62.100 -0.041 0.000 1.058 230 T CB 1.675 70.514 68.868 -0.048 0.000 0.988 230 T HN 0.622 nan 8.240 nan 0.000 0.539 231 K N 0.999 121.289 120.400 -0.184 0.000 2.032 231 K HA -0.064 4.256 4.320 0.000 0.000 0.209 231 K C -0.841 175.632 176.600 -0.211 0.000 1.048 231 K CA 1.328 57.366 56.287 -0.416 0.000 0.927 231 K CB -1.235 30.853 32.500 -0.686 0.000 0.712 231 K HN 0.437 nan 8.250 nan 0.000 0.441 232 P HA -0.110 nan 4.420 nan 0.000 0.217 232 P C 0.873 178.165 177.300 -0.013 0.000 1.150 232 P CA 1.819 64.884 63.100 -0.058 0.000 0.832 232 P CB -0.029 31.640 31.700 -0.051 0.000 0.787 233 A N -0.662 122.151 122.820 -0.011 0.000 1.902 233 A HA -0.172 4.149 4.320 0.000 0.000 0.217 233 A C 2.178 179.784 177.584 0.035 0.000 1.181 233 A CA 1.451 53.494 52.037 0.010 0.000 0.623 233 A CB -1.621 17.383 19.000 0.006 0.000 0.818 233 A HN 0.112 nan 8.150 nan 0.000 0.443 234 I N -0.778 119.834 120.570 0.070 0.000 2.315 234 I HA -0.241 3.929 4.170 0.000 0.000 0.248 234 I C 2.707 178.905 176.117 0.135 0.000 1.117 234 I CA 0.993 62.368 61.300 0.126 0.000 1.404 234 I CB -0.325 37.830 38.000 0.258 0.000 1.071 234 I HN 0.290 nan 8.210 nan 0.000 0.419 235 R N 0.700 121.294 120.500 0.157 0.000 2.073 235 R HA -0.128 4.212 4.340 0.000 0.000 0.234 235 R C 2.411 178.749 176.300 0.063 0.000 1.134 235 R CA 1.191 57.370 56.100 0.133 0.000 0.952 235 R CB -0.512 29.854 30.300 0.110 0.000 0.850 235 R HN 0.398 nan 8.270 nan 0.000 0.433 236 R N 0.792 121.317 120.500 0.042 0.000 2.083 236 R HA -0.113 4.227 4.340 0.000 0.000 0.237 236 R C 2.497 178.807 176.300 0.017 0.000 1.137 236 R CA 1.372 57.485 56.100 0.023 0.000 0.951 236 R CB -0.557 29.751 30.300 0.015 0.000 0.851 236 R HN 0.199 nan 8.270 nan 0.000 0.434 237 L N 0.122 121.355 121.223 0.017 0.000 2.042 237 L HA -0.198 4.142 4.340 0.000 0.000 0.210 237 L C 2.703 179.573 176.870 -0.001 0.000 1.076 237 L CA 1.351 56.192 54.840 0.003 0.000 0.749 237 L CB -0.562 41.496 42.059 -0.003 0.000 0.893 237 L HN 0.274 nan 8.230 nan 0.000 0.432 238 A N -0.413 122.414 122.820 0.011 0.000 1.930 238 A HA -0.164 4.157 4.320 0.000 0.000 0.217 238 A C 2.366 179.951 177.584 0.001 0.000 1.175 238 A CA 1.143 53.181 52.037 0.001 0.000 0.627 238 A CB -0.342 18.662 19.000 0.007 0.000 0.815 238 A HN 0.238 nan 8.150 nan 0.000 0.443 239 R N -0.478 120.028 120.500 0.010 0.000 2.073 239 R HA -0.111 4.229 4.340 0.000 0.000 0.234 239 R C 2.276 178.577 176.300 0.001 0.000 1.134 239 R CA 1.656 57.760 56.100 0.007 0.000 0.952 239 R CB -0.767 29.539 30.300 0.011 0.000 0.850 239 R HN 0.656 nan 8.270 nan 0.000 0.433 240 R N 0.270 120.770 120.500 -0.001 0.000 2.152 240 R HA -0.082 4.258 4.340 0.000 0.000 0.232 240 R C 1.843 178.138 176.300 -0.009 0.000 1.117 240 R CA 1.552 57.650 56.100 -0.005 0.000 0.981 240 R CB -0.399 29.897 30.300 -0.006 0.000 0.870 240 R HN 0.302 nan 8.270 nan 0.000 0.451 241 G N -1.414 107.379 108.800 -0.012 0.000 2.920 241 G HA2 0.149 4.109 3.960 0.000 0.000 0.208 241 G HA3 0.149 4.109 3.960 0.000 0.000 0.208 241 G C 0.768 175.660 174.900 -0.014 0.000 1.159 241 G CA 0.301 45.391 45.100 -0.017 0.000 0.784 241 G HN 0.527 nan 8.290 nan 0.000 0.535 242 G N -1.137 107.658 108.800 -0.009 0.000 2.143 242 G HA2 -0.246 3.714 3.960 0.000 0.000 0.249 242 G HA3 -0.246 3.714 3.960 0.000 0.000 0.249 242 G C 0.227 175.122 174.900 -0.008 0.000 0.981 242 G CA 0.100 45.196 45.100 -0.008 0.000 0.665 242 G HN 0.673 nan 8.290 nan 0.000 0.528 243 V N 0.770 120.679 119.914 -0.008 0.000 2.530 243 V HA 0.388 4.508 4.120 0.000 0.000 0.282 243 V C 1.495 177.588 176.094 -0.002 0.000 1.048 243 V CA 0.932 63.227 62.300 -0.009 0.000 0.997 243 V CB 1.606 33.421 31.823 -0.014 0.000 0.987 243 V HN 0.394 nan 8.190 nan 0.000 0.477 244 K N 3.902 124.300 120.400 -0.003 0.000 2.276 244 K HA 0.233 4.553 4.320 0.000 0.000 0.198 244 K C 0.905 177.508 176.600 0.005 0.000 1.052 244 K CA 0.167 56.455 56.287 0.002 0.000 0.984 244 K CB 0.471 32.971 32.500 -0.000 0.000 0.836 244 K HN 0.609 nan 8.250 nan 0.000 0.490 245 R N 0.613 121.113 120.500 -0.001 0.000 2.673 245 R HA 0.461 4.801 4.340 0.000 0.000 0.281 245 R C -1.599 174.694 176.300 -0.012 0.000 0.991 245 R CA -0.526 55.575 56.100 0.001 0.000 0.896 245 R CB 1.404 31.703 30.300 -0.001 0.000 1.201 245 R HN 0.016 nan 8.270 nan 0.000 0.457 246 I N 2.144 122.710 120.570 -0.008 0.000 2.499 246 I HA 0.214 4.384 4.170 0.000 0.000 0.288 246 I C -0.079 175.998 176.117 -0.066 0.000 1.048 246 I CA -0.810 60.456 61.300 -0.055 0.000 1.062 246 I CB 2.140 40.107 38.000 -0.056 0.000 1.238 246 I HN 0.569 nan 8.210 nan 0.000 0.426 247 S N 3.662 119.296 115.700 -0.111 0.000 2.572 247 S HA 0.186 4.657 4.470 0.000 0.000 0.279 247 S C 1.448 175.970 174.600 -0.131 0.000 1.341 247 S CA 0.258 58.405 58.200 -0.089 0.000 1.043 247 S CB 1.327 64.476 63.200 -0.084 0.000 0.887 247 S HN 0.858 nan 8.310 nan 0.000 0.516 248 G N 3.244 112.035 108.800 -0.014 0.000 2.462 248 G HA2 -0.106 3.855 3.960 0.000 0.000 0.220 248 G HA3 -0.106 3.855 3.960 0.000 0.000 0.220 248 G C 1.123 176.037 174.900 0.025 0.000 1.121 248 G CA 0.692 45.840 45.100 0.080 0.000 0.758 248 G HN 0.741 nan 8.290 nan 0.000 0.559 249 L N 0.615 121.808 121.223 -0.049 0.000 2.552 249 L HA 0.123 4.463 4.340 0.000 0.000 0.227 249 L C 2.381 179.174 176.870 -0.128 0.000 1.146 249 L CA -0.330 54.482 54.840 -0.047 0.000 0.858 249 L CB -0.178 41.861 42.059 -0.033 0.000 0.969 249 L HN 0.103 nan 8.230 nan 0.000 0.451 250 I N -0.337 120.050 120.570 -0.306 0.000 2.286 250 I HA -0.293 3.877 4.170 0.000 0.000 0.248 250 I C 2.442 178.356 176.117 -0.338 0.000 1.115 250 I CA 1.861 62.936 61.300 -0.374 0.000 1.392 250 I CB -0.878 36.807 38.000 -0.524 0.000 1.065 250 I HN 0.263 nan 8.210 nan 0.000 0.418 251 Y N 1.101 121.399 120.300 -0.003 0.000 2.128 251 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 251 Y C 2.665 178.565 175.900 -0.001 0.000 1.154 251 Y CA 1.037 59.136 58.100 -0.003 0.000 1.149 251 Y CB -0.477 37.982 38.460 -0.002 0.000 0.976 251 Y HN 0.133 nan 8.280 nan 0.000 0.505 252 E N 0.273 120.544 120.200 0.118 0.000 2.107 252 E HA -0.182 4.168 4.350 0.000 0.000 0.191 252 E C 2.042 178.662 176.600 0.032 0.000 0.982 252 E CA 1.025 57.467 56.400 0.070 0.000 0.809 252 E CB -0.171 29.562 29.700 0.056 0.000 0.756 252 E HN 0.464 nan 8.360 nan 0.000 0.459 253 E N 0.374 120.575 120.200 0.002 0.000 2.077 253 E HA -0.119 4.231 4.350 0.000 0.000 0.193 253 E C 1.914 178.512 176.600 -0.004 0.000 0.989 253 E CA 1.762 58.155 56.400 -0.011 0.000 0.800 253 E CB -0.190 29.487 29.700 -0.038 0.000 0.746 253 E HN 0.082 nan 8.360 nan 0.000 0.452 254 T N 0.128 114.677 114.554 -0.008 0.000 2.821 254 T HA -0.084 4.266 4.350 0.000 0.000 0.267 254 T C 1.813 176.528 174.700 0.024 0.000 1.046 254 T CA 1.267 63.368 62.100 0.001 0.000 1.139 254 T CB -0.190 68.680 68.868 0.004 0.000 0.871 254 T HN 0.155 nan 8.240 nan 0.000 0.454 255 R N 0.426 120.951 120.500 0.042 0.000 2.081 255 R HA -0.039 4.302 4.340 0.000 0.000 0.235 255 R C 2.875 179.198 176.300 0.039 0.000 1.131 255 R CA 1.354 57.481 56.100 0.045 0.000 0.960 255 R CB -0.665 29.666 30.300 0.051 0.000 0.856 255 R HN 0.436 nan 8.270 nan 0.000 0.436 256 G N 0.070 108.890 108.800 0.033 0.000 2.422 256 G HA2 -0.193 3.768 3.960 0.000 0.000 0.218 256 G HA3 -0.193 3.768 3.960 0.000 0.000 0.218 256 G C 1.424 176.348 174.900 0.040 0.000 1.146 256 G CA 0.565 45.684 45.100 0.032 0.000 0.769 256 G HN 0.134 nan 8.290 nan 0.000 0.547 257 V N 0.580 120.515 119.914 0.035 0.000 2.358 257 V HA -0.092 4.029 4.120 0.000 0.000 0.246 257 V C 2.642 178.784 176.094 0.080 0.000 1.047 257 V CA 1.519 63.847 62.300 0.047 0.000 1.035 257 V CB -0.287 31.548 31.823 0.020 0.000 0.658 257 V HN 0.360 nan 8.190 nan 0.000 0.452 258 L N 0.514 121.774 121.223 0.062 0.000 2.046 258 L HA -0.147 4.193 4.340 0.000 0.000 0.208 258 L C 2.383 179.337 176.870 0.140 0.000 1.077 258 L CA 2.119 57.013 54.840 0.091 0.000 0.747 258 L CB -0.853 41.234 42.059 0.046 0.000 0.896 258 L HN 0.254 nan 8.230 nan 0.000 0.432 259 K N -1.024 119.430 120.400 0.090 0.000 2.063 259 K HA -0.156 4.164 4.320 0.000 0.000 0.208 259 K C 1.900 178.547 176.600 0.078 0.000 1.048 259 K CA 1.934 58.265 56.287 0.074 0.000 0.928 259 K CB -0.136 32.393 32.500 0.049 0.000 0.713 259 K HN 0.301 nan 8.250 nan 0.000 0.442 260 V N 1.051 121.015 119.914 0.084 0.000 2.307 260 V HA -0.227 3.893 4.120 0.000 0.000 0.245 260 V C 2.043 178.187 176.094 0.084 0.000 1.045 260 V CA 1.912 64.253 62.300 0.068 0.000 1.024 260 V CB -0.590 31.272 31.823 0.065 0.000 0.651 260 V HN 0.344 nan 8.190 nan 0.000 0.449 261 F N 0.376 120.326 119.950 0.001 0.000 2.065 261 F HA -0.236 4.291 4.527 0.000 0.000 0.298 261 F C 2.106 177.906 175.800 -0.000 0.000 1.112 261 F CA 1.905 59.905 58.000 0.000 0.000 1.212 261 F CB -0.283 38.717 39.000 -0.001 0.000 0.975 261 F HN 0.015 nan 8.300 nan 0.000 0.476 262 L N 0.015 121.325 121.223 0.145 0.000 2.046 262 L HA -0.220 4.120 4.340 0.000 0.000 0.208 262 L C 2.430 179.265 176.870 -0.058 0.000 1.077 262 L CA 1.749 56.608 54.840 0.032 0.000 0.747 262 L CB -0.800 41.324 42.059 0.108 0.000 0.896 262 L HN 0.217 nan 8.230 nan 0.000 0.432 263 E N -0.025 120.157 120.200 -0.029 0.000 2.058 263 E HA -0.227 4.123 4.350 0.000 0.000 0.194 263 E C 1.957 178.511 176.600 -0.077 0.000 0.997 263 E CA 1.375 57.753 56.400 -0.037 0.000 0.801 263 E CB -0.127 29.563 29.700 -0.017 0.000 0.746 263 E HN 0.470 nan 8.360 nan 0.000 0.450 264 N N 0.361 118.991 118.700 -0.117 0.000 2.084 264 N HA -0.130 4.610 4.740 0.000 0.000 0.190 264 N C 1.986 177.390 175.510 -0.177 0.000 1.030 264 N CA 1.002 53.967 53.050 -0.143 0.000 0.849 264 N CB -0.472 37.917 38.487 -0.162 0.000 1.012 264 N HN 0.010 nan 8.380 nan 0.000 0.423 265 V N 1.676 121.419 119.914 -0.286 0.000 2.307 265 V HA -0.140 3.980 4.120 0.000 0.000 0.245 265 V C 2.291 178.320 176.094 -0.108 0.000 1.045 265 V CA 1.151 63.307 62.300 -0.240 0.000 1.024 265 V CB -0.446 31.159 31.823 -0.364 0.000 0.651 265 V HN 0.201 nan 8.190 nan 0.000 0.449 266 I N -0.067 120.449 120.570 -0.091 0.000 2.208 266 I HA -0.274 3.896 4.170 0.000 0.000 0.245 266 I C 2.744 178.846 176.117 -0.025 0.000 1.097 266 I CA 1.853 63.130 61.300 -0.039 0.000 1.363 266 I CB -0.446 37.538 38.000 -0.027 0.000 1.051 266 I HN 0.256 nan 8.210 nan 0.000 0.413 267 R N 1.083 121.557 120.500 -0.042 0.000 2.083 267 R HA -0.228 4.112 4.340 0.000 0.000 0.237 267 R C 1.828 178.103 176.300 -0.042 0.000 1.137 267 R CA 2.328 58.404 56.100 -0.040 0.000 0.951 267 R CB -0.244 30.027 30.300 -0.049 0.000 0.851 267 R HN 0.259 nan 8.270 nan 0.000 0.434 268 D N 0.217 120.592 120.400 -0.043 0.000 2.117 268 D HA -0.089 4.551 4.640 0.000 0.000 0.198 268 D C 1.800 178.134 176.300 0.057 0.000 0.982 268 D CA 1.591 55.564 54.000 -0.044 0.000 0.828 268 D CB -0.337 40.464 40.800 0.002 0.000 0.967 268 D HN 0.424 nan 8.370 nan 0.000 0.464 269 A N 0.447 123.339 122.820 0.120 0.000 1.908 269 A HA -0.157 4.163 4.320 0.000 0.000 0.218 269 A C 2.460 180.137 177.584 0.156 0.000 1.181 269 A CA 1.347 53.503 52.037 0.199 0.000 0.627 269 A CB -0.773 18.279 19.000 0.088 0.000 0.818 269 A HN 0.163 nan 8.150 nan 0.000 0.445 270 V N -0.301 119.653 119.914 0.067 0.000 2.515 270 V HA -0.190 3.930 4.120 0.000 0.000 0.250 270 V C 2.667 178.783 176.094 0.037 0.000 1.058 270 V CA 2.291 64.621 62.300 0.049 0.000 1.064 270 V CB -1.139 30.695 31.823 0.018 0.000 0.675 270 V HN 0.612 nan 8.190 nan 0.000 0.461 271 T N -0.891 113.650 114.554 -0.021 0.000 2.788 271 T HA -0.202 4.148 4.350 0.000 0.000 0.268 271 T C 1.722 176.385 174.700 -0.061 0.000 1.044 271 T CA 1.760 63.807 62.100 -0.088 0.000 1.139 271 T CB -0.352 68.392 68.868 -0.207 0.000 0.867 271 T HN 0.520 nan 8.240 nan 0.000 0.454 272 Y N 1.518 121.855 120.300 0.061 0.000 2.200 272 Y HA -0.148 4.402 4.550 0.000 0.000 0.290 272 Y C 3.026 178.996 175.900 0.118 0.000 1.137 272 Y CA 1.068 59.225 58.100 0.095 0.000 1.163 272 Y CB -0.697 37.835 38.460 0.120 0.000 0.988 272 Y HN 0.166 nan 8.280 nan 0.000 0.518 273 T N -0.108 114.587 114.554 0.235 0.000 2.622 273 T HA -0.220 4.130 4.350 0.000 0.000 0.266 273 T C 1.582 176.350 174.700 0.115 0.000 1.047 273 T CA 1.823 64.013 62.100 0.151 0.000 1.159 273 T CB -0.370 68.557 68.868 0.098 0.000 0.863 273 T HN 0.405 nan 8.240 nan 0.000 0.422 274 E N 0.010 120.263 120.200 0.088 0.000 2.118 274 E HA -0.216 4.134 4.350 0.000 0.000 0.195 274 E C 2.132 178.767 176.600 0.058 0.000 0.992 274 E CA 1.299 57.733 56.400 0.055 0.000 0.804 274 E CB -0.251 29.470 29.700 0.035 0.000 0.741 274 E HN 0.608 nan 8.360 nan 0.000 0.458 275 H N 0.315 119.402 119.070 0.027 0.000 2.421 275 H HA -0.017 4.539 4.556 0.000 0.000 0.298 275 H C 1.616 176.971 175.328 0.045 0.000 1.087 275 H CA 1.563 57.627 56.048 0.027 0.000 1.330 275 H CB 0.060 29.840 29.762 0.029 0.000 1.388 275 H HN 0.134 nan 8.280 nan 0.000 0.526 276 A N 0.085 122.962 122.820 0.095 0.000 2.251 276 A HA 0.111 4.431 4.320 0.000 0.000 0.209 276 A C 0.753 178.338 177.584 0.001 0.000 1.187 276 A CA 0.403 52.473 52.037 0.055 0.000 0.823 276 A CB -0.221 18.857 19.000 0.131 0.000 0.846 276 A HN 0.540 nan 8.150 nan 0.000 0.486 277 K N -0.869 119.520 120.400 -0.019 0.000 3.069 277 K HA -0.185 4.135 4.320 0.000 0.000 0.267 277 K C -0.138 176.465 176.600 0.005 0.000 1.082 277 K CA 0.884 57.160 56.287 -0.019 0.000 0.782 277 K CB -1.210 31.266 32.500 -0.040 0.000 1.230 277 K HN 0.640 nan 8.250 nan 0.000 0.488 278 R N 0.144 120.659 120.500 0.025 0.000 2.782 278 R HA 0.344 4.684 4.340 0.000 0.000 0.258 278 R C 0.811 177.126 176.300 0.026 0.000 1.055 278 R CA -0.749 55.368 56.100 0.028 0.000 1.065 278 R CB 0.746 31.071 30.300 0.042 0.000 1.172 278 R HN 0.024 nan 8.270 nan 0.000 0.510 279 K N -0.103 120.311 120.400 0.022 0.000 2.402 279 K HA 0.159 4.479 4.320 0.000 0.000 0.204 279 K C -0.479 176.134 176.600 0.021 0.000 1.056 279 K CA 0.271 56.569 56.287 0.018 0.000 1.069 279 K CB 1.377 33.884 32.500 0.012 0.000 0.888 279 K HN 0.419 nan 8.250 nan 0.000 0.546 280 T N 1.597 116.166 114.554 0.025 0.000 2.770 280 T HA 0.247 4.597 4.350 0.000 0.000 0.283 280 T C -0.205 174.513 174.700 0.030 0.000 0.988 280 T CA -0.553 61.561 62.100 0.024 0.000 0.957 280 T CB 2.101 70.982 68.868 0.021 0.000 0.930 280 T HN -0.240 nan 8.240 nan 0.000 0.443 281 V N 5.144 125.074 119.914 0.027 0.000 2.470 281 V HA 0.265 4.385 4.120 0.000 0.000 0.276 281 V C 1.218 177.321 176.094 0.015 0.000 1.040 281 V CA -0.443 61.875 62.300 0.029 0.000 1.008 281 V CB 0.122 31.957 31.823 0.021 0.000 0.990 281 V HN 1.078 nan 8.190 nan 0.000 0.477 282 T N 2.384 116.947 114.554 0.015 0.000 2.902 282 T HA 0.593 4.943 4.350 0.000 0.000 0.280 282 T C 1.301 175.975 174.700 -0.044 0.000 0.992 282 T CA -0.101 61.995 62.100 -0.006 0.000 1.015 282 T CB 1.785 70.652 68.868 -0.002 0.000 1.044 282 T HN 0.659 nan 8.240 nan 0.000 0.520 283 A N 1.137 123.930 122.820 -0.045 0.000 1.972 283 A HA -0.021 4.299 4.320 0.000 0.000 0.219 283 A C 2.297 179.787 177.584 -0.156 0.000 1.169 283 A CA 1.186 53.178 52.037 -0.074 0.000 0.635 283 A CB -0.866 18.151 19.000 0.029 0.000 0.810 283 A HN 0.757 nan 8.150 nan 0.000 0.446 284 M N 0.018 119.497 119.600 -0.200 0.000 2.175 284 M HA -0.093 4.387 4.480 0.000 0.000 0.264 284 M C 1.334 177.303 176.300 -0.552 0.000 1.063 284 M CA 1.171 56.183 55.300 -0.480 0.000 1.119 284 M CB -1.432 30.907 32.600 -0.435 0.000 1.377 284 M HN 0.343 nan 8.290 nan 0.000 0.415 285 D N 0.114 120.396 120.400 -0.198 0.000 2.123 285 D HA -0.111 4.529 4.640 0.000 0.000 0.196 285 D C 2.271 178.538 176.300 -0.055 0.000 0.992 285 D CA 1.113 55.090 54.000 -0.040 0.000 0.833 285 D CB -0.225 40.625 40.800 0.082 0.000 0.954 285 D HN 0.152 nan 8.370 nan 0.000 0.455 286 V N 0.709 120.566 119.914 -0.095 0.000 2.307 286 V HA -0.201 3.919 4.120 0.000 0.000 0.245 286 V C 2.706 178.734 176.094 -0.109 0.000 1.045 286 V CA 1.016 63.265 62.300 -0.085 0.000 1.024 286 V CB -0.487 31.260 31.823 -0.127 0.000 0.651 286 V HN 0.046 nan 8.190 nan 0.000 0.449 287 V N -0.840 118.956 119.914 -0.197 0.000 2.332 287 V HA -0.332 3.788 4.120 0.000 0.000 0.248 287 V C 2.149 178.177 176.094 -0.110 0.000 1.055 287 V CA 2.322 64.520 62.300 -0.170 0.000 1.038 287 V CB -0.863 30.818 31.823 -0.237 0.000 0.651 287 V HN 0.575 nan 8.190 nan 0.000 0.450 288 Y N 0.081 120.289 120.300 -0.155 0.000 2.242 288 Y HA -0.161 4.389 4.550 0.000 0.000 0.291 288 Y C 2.572 178.418 175.900 -0.090 0.000 1.137 288 Y CA 0.735 58.679 58.100 -0.261 0.000 1.181 288 Y CB -0.417 37.593 38.460 -0.751 0.000 0.989 288 Y HN 0.243 nan 8.280 nan 0.000 0.527 289 A N 0.458 123.373 122.820 0.157 0.000 1.877 289 A HA -0.162 4.158 4.320 0.000 0.000 0.216 289 A C 2.162 179.806 177.584 0.100 0.000 1.186 289 A CA 1.414 53.591 52.037 0.233 0.000 0.620 289 A CB -1.046 18.059 19.000 0.175 0.000 0.822 289 A HN 0.460 nan 8.150 nan 0.000 0.443 290 L N -0.589 120.662 121.223 0.047 0.000 2.046 290 L HA -0.210 4.130 4.340 0.000 0.000 0.208 290 L C 2.644 179.551 176.870 0.062 0.000 1.077 290 L CA 1.944 56.804 54.840 0.033 0.000 0.747 290 L CB -0.432 41.648 42.059 0.034 0.000 0.896 290 L HN 0.458 nan 8.230 nan 0.000 0.432 291 K N 0.273 120.724 120.400 0.085 0.000 2.032 291 K HA -0.206 4.114 4.320 0.000 0.000 0.209 291 K C 2.339 178.990 176.600 0.085 0.000 1.048 291 K CA 1.330 57.674 56.287 0.094 0.000 0.927 291 K CB -0.029 32.546 32.500 0.125 0.000 0.712 291 K HN 0.168 nan 8.250 nan 0.000 0.441 292 R N 0.440 121.003 120.500 0.104 0.000 2.103 292 R HA -0.167 4.174 4.340 0.000 0.000 0.242 292 R C 1.714 178.046 176.300 0.053 0.000 1.142 292 R CA 1.814 57.969 56.100 0.092 0.000 0.960 292 R CB -0.129 30.250 30.300 0.131 0.000 0.858 292 R HN 0.403 nan 8.270 nan 0.000 0.439 293 Q N -0.835 118.990 119.800 0.041 0.000 2.247 293 Q HA 0.130 4.470 4.340 0.000 0.000 0.205 293 Q C 0.419 176.439 176.000 0.034 0.000 0.896 293 Q CA 0.308 56.122 55.803 0.019 0.000 0.950 293 Q CB 0.963 29.689 28.738 -0.021 0.000 1.054 293 Q HN 0.509 nan 8.270 nan 0.000 0.482 294 G N 1.905 110.730 108.800 0.042 0.000 2.249 294 G HA2 -0.325 3.635 3.960 0.000 0.000 0.273 294 G HA3 -0.325 3.635 3.960 0.000 0.000 0.273 294 G C 0.089 175.018 174.900 0.048 0.000 1.036 294 G CA 0.027 45.151 45.100 0.042 0.000 0.824 294 G HN 0.368 nan 8.290 nan 0.000 0.504 295 R N 0.319 120.853 120.500 0.058 0.000 2.795 295 R HA 0.212 4.552 4.340 0.000 0.000 0.320 295 R C 0.165 176.499 176.300 0.056 0.000 1.223 295 R CA -0.340 55.802 56.100 0.069 0.000 1.305 295 R CB 0.369 30.747 30.300 0.130 0.000 1.318 295 R HN 0.246 nan 8.270 nan 0.000 0.636 296 T N 1.990 116.567 114.554 0.039 0.000 2.891 296 T HA -0.035 4.315 4.350 0.000 0.000 0.296 296 T C -0.062 174.652 174.700 0.024 0.000 1.025 296 T CA 0.510 62.641 62.100 0.050 0.000 1.149 296 T CB 0.430 69.328 68.868 0.049 0.000 1.007 296 T HN 0.110 nan 8.240 nan 0.000 0.528 297 L N 4.814 126.098 121.223 0.102 0.000 2.341 297 L HA 0.551 4.891 4.340 0.000 0.000 0.278 297 L C -1.422 175.646 176.870 0.330 0.000 1.005 297 L CA -0.775 54.148 54.840 0.140 0.000 0.818 297 L CB 0.945 43.080 42.059 0.127 0.000 1.259 297 L HN 0.459 nan 8.230 nan 0.000 0.418 298 Y N 3.368 123.736 120.300 0.113 0.000 2.420 298 Y HA 0.654 5.204 4.550 0.000 0.000 0.334 298 Y C 1.204 177.164 175.900 0.100 0.000 1.094 298 Y CA -1.067 57.084 58.100 0.086 0.000 1.126 298 Y CB 1.971 40.458 38.460 0.044 0.000 1.217 298 Y HN 0.739 nan 8.280 nan 0.000 0.462 299 G N 1.072 109.966 108.800 0.157 0.000 2.192 299 G HA2 -0.238 3.722 3.960 0.000 0.000 0.193 299 G HA3 -0.238 3.722 3.960 0.000 0.000 0.193 299 G C -0.094 174.581 174.900 -0.375 0.000 0.999 299 G CA -0.311 44.726 45.100 -0.105 0.000 0.659 299 G HN 0.461 nan 8.290 nan 0.000 0.503 300 F N 1.410 121.362 119.950 0.004 0.000 2.810 300 F HA 0.542 5.069 4.527 0.000 0.000 0.353 300 F C 1.175 176.939 175.800 -0.059 0.000 1.227 300 F CA 0.398 58.383 58.000 -0.025 0.000 1.210 300 F CB 1.238 40.222 39.000 -0.025 0.000 1.039 300 F HN 0.924 nan 8.300 nan 0.000 0.509 301 G N -0.237 108.589 108.800 0.043 0.000 2.663 301 G HA2 0.420 4.380 3.960 0.000 0.000 0.686 301 G HA3 0.420 4.380 3.960 0.000 0.000 0.686 301 G C -0.057 174.827 174.900 -0.027 0.000 1.288 301 G CA -0.351 44.744 45.100 -0.008 0.000 0.836 301 G HN 1.229 nan 8.290 nan 0.000 0.584 302 G N 0.000 108.779 108.800 -0.035 0.000 5.446 302 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 302 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 302 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925