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 3i38_1_C DATA FIRST_RESID 201 DATA SEQUENCE PLFDIVGHNL EIVLPLAPWE AALGAKVTVP TLKESILLTV PPGSQAGQRL DATA SEQUENCE RIKGKGLVXX XXTGDLFAVI KIVXPTKPDE KARELWQQLA AAEASFDPRK DATA SEQUENCE TW 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 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P C 0.000 177.047 177.300 -0.421 0.000 1.155 201 P CA 0.000 62.931 63.100 -0.282 0.000 0.800 201 P CB 0.000 31.576 31.700 -0.206 0.000 0.726 202 L N 2.886 123.821 121.223 -0.479 0.000 2.313 202 L HA 0.607 4.941 4.340 -0.010 0.000 0.283 202 L C -0.502 176.080 176.870 -0.480 0.000 1.013 202 L CA -0.688 53.949 54.840 -0.340 0.000 0.816 202 L CB 1.096 43.067 42.059 -0.146 0.000 1.236 202 L HN 0.256 nan 8.230 nan 0.000 0.419 203 F N 0.520 120.479 119.950 0.015 0.000 2.538 203 F HA 0.394 4.915 4.527 -0.010 0.000 0.325 203 F C 0.238 176.050 175.800 0.020 0.000 1.066 203 F CA -0.761 57.251 58.000 0.021 0.000 0.946 203 F CB 1.552 40.566 39.000 0.023 0.000 1.199 203 F HN 0.348 nan 8.300 nan 0.000 0.473 204 D N 1.498 122.036 120.400 0.230 0.000 2.181 204 D HA 0.507 5.141 4.640 -0.010 0.000 0.248 204 D C -0.886 175.496 176.300 0.136 0.000 1.020 204 D CA -0.234 53.848 54.000 0.137 0.000 0.891 204 D CB 1.099 41.953 40.800 0.090 0.000 1.187 204 D HN 0.376 nan 8.370 nan 0.000 0.443 205 I N 2.751 123.371 120.570 0.083 0.000 2.362 205 I HA 0.302 4.466 4.170 -0.010 0.000 0.289 205 I C -0.693 175.439 176.117 0.025 0.000 0.994 205 I CA -0.997 60.334 61.300 0.051 0.000 1.158 205 I CB 1.856 39.872 38.000 0.027 0.000 1.315 205 I HN 0.044 nan 8.210 nan 0.000 0.451 206 V N 6.059 125.988 119.914 0.026 0.000 2.380 206 V HA 0.632 4.746 4.120 -0.010 0.000 0.286 206 V C 0.795 176.877 176.094 -0.021 0.000 1.015 206 V CA -0.018 62.283 62.300 0.003 0.000 0.834 206 V CB 0.642 32.474 31.823 0.015 0.000 1.009 206 V HN 1.128 nan 8.190 nan 0.000 0.428 207 G N 4.485 113.230 108.800 -0.091 0.000 2.591 207 G HA2 -0.333 3.621 3.960 -0.010 0.000 0.298 207 G HA3 -0.333 3.621 3.960 -0.010 0.000 0.298 207 G C 0.412 175.132 174.900 -0.299 0.000 1.195 207 G CA 1.024 45.992 45.100 -0.221 0.000 0.989 207 G HN 0.874 nan 8.290 nan 0.000 0.551 208 H N 1.693 120.779 119.070 0.027 0.000 2.551 208 H HA 0.310 4.860 4.556 -0.010 0.000 0.271 208 H C 1.014 176.353 175.328 0.018 0.000 0.984 208 H CA 0.121 56.176 56.048 0.012 0.000 1.164 208 H CB 0.092 29.857 29.762 0.005 0.000 1.437 208 H HN 0.249 nan 8.280 nan 0.000 0.550 209 N N 0.611 119.384 118.700 0.122 0.000 2.408 209 N HA 0.273 5.007 4.740 -0.010 0.000 0.260 209 N C -0.789 174.783 175.510 0.104 0.000 1.242 209 N CA -0.367 52.771 53.050 0.146 0.000 0.959 209 N CB 1.175 39.824 38.487 0.269 0.000 1.201 209 N HN 0.026 nan 8.380 nan 0.000 0.511 210 L N 0.049 121.344 121.223 0.120 0.000 2.393 210 L HA 0.481 4.815 4.340 -0.010 0.000 0.260 210 L C -0.591 176.418 176.870 0.232 0.000 1.002 210 L CA -0.407 54.490 54.840 0.095 0.000 0.818 210 L CB 1.808 43.808 42.059 -0.097 0.000 1.369 210 L HN 0.581 nan 8.230 nan 0.000 0.412 211 E N 2.534 122.903 120.200 0.282 0.000 2.304 211 E HA 0.575 4.919 4.350 -0.010 0.000 0.277 211 E C -1.834 174.920 176.600 0.256 0.000 0.898 211 E CA -0.441 56.126 56.400 0.277 0.000 0.764 211 E CB 2.430 32.248 29.700 0.197 0.000 1.216 211 E HN 0.588 nan 8.360 nan 0.000 0.419 212 I N 3.690 124.379 120.570 0.198 0.000 2.647 212 I HA 0.391 4.555 4.170 -0.010 0.000 0.295 212 I C -1.005 175.136 176.117 0.041 0.000 1.078 212 I CA -1.041 60.303 61.300 0.074 0.000 1.048 212 I CB 1.772 39.782 38.000 0.017 0.000 1.239 212 I HN 0.332 nan 8.210 nan 0.000 0.421 213 V N 7.131 127.042 119.914 -0.006 0.000 2.521 213 V HA 0.052 4.166 4.120 -0.010 0.000 0.286 213 V C -0.048 176.038 176.094 -0.013 0.000 1.034 213 V CA -0.222 62.074 62.300 -0.007 0.000 1.045 213 V CB 0.988 32.798 31.823 -0.022 0.000 0.974 213 V HN 0.423 nan 8.190 nan 0.000 0.480 214 L N 9.754 130.975 121.223 -0.003 0.000 2.283 214 L HA 0.574 4.908 4.340 -0.010 0.000 0.281 214 L C -2.492 174.361 176.870 -0.028 0.000 1.033 214 L CA -2.015 52.819 54.840 -0.011 0.000 0.848 214 L CB 1.192 43.254 42.059 0.004 0.000 1.226 214 L HN 0.389 nan 8.230 nan 0.000 0.429 215 P HA 0.340 nan 4.420 nan 0.000 0.282 215 P C -1.128 176.128 177.300 -0.072 0.000 1.274 215 P CA 0.004 63.072 63.100 -0.053 0.000 0.770 215 P CB 0.848 32.518 31.700 -0.049 0.000 0.867 216 L N 2.151 123.314 121.223 -0.101 0.000 2.381 216 L HA 0.706 5.040 4.340 -0.010 0.000 0.268 216 L C 0.479 177.198 176.870 -0.251 0.000 0.997 216 L CA -1.249 53.502 54.840 -0.149 0.000 0.818 216 L CB 2.137 44.122 42.059 -0.124 0.000 1.310 216 L HN 0.309 nan 8.230 nan 0.000 0.416 217 A N 3.392 125.966 122.820 -0.411 0.000 2.366 217 A HA 0.435 4.749 4.320 -0.010 0.000 0.249 217 A C -1.844 175.300 177.584 -0.733 0.000 1.084 217 A CA -0.997 50.570 52.037 -0.783 0.000 0.794 217 A CB -0.037 18.125 19.000 -1.398 0.000 1.034 217 A HN 0.605 nan 8.150 nan 0.000 0.491 218 P HA -0.127 nan 4.420 nan 0.000 0.217 218 P C 1.079 178.301 177.300 -0.130 0.000 1.150 218 P CA 1.816 64.775 63.100 -0.235 0.000 0.832 218 P CB -0.157 31.577 31.700 0.057 0.000 0.787 219 W N 0.661 121.986 121.300 0.042 0.000 2.425 219 W HA 0.029 4.685 4.660 -0.007 0.000 0.277 219 W C 1.585 178.102 176.519 -0.004 0.000 1.231 219 W CA 0.586 57.931 57.345 -0.001 0.000 1.248 219 W CB -1.690 27.750 29.460 -0.033 0.000 1.117 219 W HN -0.012 nan 8.180 nan 0.000 0.568 220 E N 0.899 121.004 120.200 -0.159 0.000 2.106 220 E HA -0.119 4.225 4.350 -0.010 0.000 0.192 220 E C 2.483 179.058 176.600 -0.042 0.000 0.984 220 E CA 1.312 57.677 56.400 -0.059 0.000 0.806 220 E CB -0.310 29.306 29.700 -0.141 0.000 0.750 220 E HN 0.374 nan 8.360 nan 0.000 0.458 221 A N 1.239 124.013 122.820 -0.078 0.000 1.929 221 A HA 0.033 4.347 4.320 -0.010 0.000 0.216 221 A C 2.304 179.875 177.584 -0.022 0.000 1.176 221 A CA 1.350 53.357 52.037 -0.050 0.000 0.628 221 A CB -0.372 18.588 19.000 -0.067 0.000 0.816 221 A HN 0.273 nan 8.150 nan 0.000 0.444 222 A N -0.197 122.623 122.820 -0.000 0.000 1.854 222 A HA 0.087 4.401 4.320 -0.010 0.000 0.214 222 A C 2.084 179.680 177.584 0.020 0.000 1.192 222 A CA 1.392 53.434 52.037 0.008 0.000 0.611 222 A CB -0.534 18.485 19.000 0.033 0.000 0.832 222 A HN 0.429 nan 8.150 nan 0.000 0.442 223 L N -1.418 119.836 121.223 0.051 0.000 2.270 223 L HA 0.303 4.637 4.340 -0.010 0.000 0.210 223 L C 1.259 178.149 176.870 0.034 0.000 1.104 223 L CA 0.460 55.328 54.840 0.047 0.000 0.804 223 L CB -0.752 41.352 42.059 0.075 0.000 0.937 223 L HN 0.652 nan 8.230 nan 0.000 0.450 224 G N -0.344 108.474 108.800 0.030 0.000 2.619 224 G HA2 0.259 4.213 3.960 -0.010 0.000 0.686 224 G HA3 0.259 4.213 3.960 -0.010 0.000 0.686 224 G C -0.989 173.928 174.900 0.028 0.000 1.256 224 G CA -0.499 44.612 45.100 0.019 0.000 0.826 224 G HN 0.524 nan 8.290 nan 0.000 0.619 225 A N 0.366 123.198 122.820 0.019 0.000 2.536 225 A HA 0.907 5.221 4.320 -0.010 0.000 0.293 225 A C -1.226 176.368 177.584 0.016 0.000 1.119 225 A CA -0.591 51.460 52.037 0.023 0.000 0.654 225 A CB 1.672 20.684 19.000 0.020 0.000 1.291 225 A HN 0.972 nan 8.150 nan 0.000 0.439 226 K N 0.801 121.211 120.400 0.018 0.000 2.502 226 K HA 0.622 4.936 4.320 -0.010 0.000 0.254 226 K C -1.498 175.110 176.600 0.013 0.000 0.947 226 K CA -0.337 55.959 56.287 0.014 0.000 0.834 226 K CB 1.665 34.174 32.500 0.014 0.000 1.112 226 K HN 0.491 nan 8.250 nan 0.000 0.427 227 V N 1.956 121.876 119.914 0.010 0.000 2.604 227 V HA 0.377 4.491 4.120 -0.010 0.000 0.305 227 V C -0.147 175.953 176.094 0.010 0.000 1.043 227 V CA -0.808 61.497 62.300 0.009 0.000 0.888 227 V CB 2.228 34.054 31.823 0.004 0.000 0.995 227 V HN 0.679 nan 8.190 nan 0.000 0.429 228 T N 3.981 118.541 114.554 0.010 0.000 2.728 228 T HA 0.511 4.855 4.350 -0.010 0.000 0.296 228 T C -0.256 174.452 174.700 0.014 0.000 0.940 228 T CA -0.251 61.856 62.100 0.012 0.000 1.013 228 T CB 1.002 69.877 68.868 0.012 0.000 0.912 228 T HN 0.363 nan 8.240 nan 0.000 0.484 229 V N 7.245 127.171 119.914 0.020 0.000 2.459 229 V HA 0.419 4.533 4.120 -0.010 0.000 0.295 229 V C -1.987 174.136 176.094 0.048 0.000 1.029 229 V CA -2.230 60.087 62.300 0.030 0.000 0.874 229 V CB 1.590 33.435 31.823 0.037 0.000 0.985 229 V HN 0.690 nan 8.190 nan 0.000 0.438 230 P HA 0.411 nan 4.420 nan 0.000 0.274 230 P C -0.366 177.053 177.300 0.199 0.000 1.246 230 P CA 0.017 63.175 63.100 0.097 0.000 0.795 230 P CB 1.200 32.940 31.700 0.068 0.000 1.006 231 T N 0.204 114.885 114.554 0.211 0.000 2.626 231 T HA 0.308 4.652 4.350 -0.010 0.000 0.279 231 T C 1.487 176.284 174.700 0.163 0.000 0.983 231 T CA -0.634 61.579 62.100 0.188 0.000 1.059 231 T CB 0.426 69.320 68.868 0.044 0.000 1.396 231 T HN 0.149 nan 8.240 nan 0.000 0.519 232 L N 0.042 121.228 121.223 -0.060 0.000 2.093 232 L HA 0.041 4.375 4.340 -0.010 0.000 0.208 232 L C 1.932 178.806 176.870 0.007 0.000 1.085 232 L CA 1.467 56.272 54.840 -0.058 0.000 0.755 232 L CB -0.239 41.723 42.059 -0.161 0.000 0.904 232 L HN 0.478 nan 8.230 nan 0.000 0.435 233 K N -0.199 120.199 120.400 -0.002 0.000 3.956 233 K HA 0.137 4.450 4.320 -0.010 0.000 0.194 233 K C 0.228 176.840 176.600 0.019 0.000 1.153 233 K CA -0.439 55.851 56.287 0.006 0.000 1.676 233 K CB -0.007 32.486 32.500 -0.011 0.000 2.322 233 K HN 0.066 nan 8.250 nan 0.000 0.493 234 E N 1.574 121.780 120.200 0.010 0.000 2.343 234 E HA 0.207 4.551 4.350 -0.010 0.000 0.269 234 E C -0.815 175.798 176.600 0.023 0.000 1.047 234 E CA -0.489 55.920 56.400 0.014 0.000 0.874 234 E CB 1.363 31.066 29.700 0.005 0.000 1.033 234 E HN 0.007 nan 8.360 nan 0.000 0.409 235 S N 1.524 117.239 115.700 0.025 0.000 2.600 235 S HA 0.342 4.806 4.470 -0.010 0.000 0.265 235 S C -0.249 174.362 174.600 0.019 0.000 1.325 235 S CA -0.473 57.745 58.200 0.030 0.000 1.002 235 S CB 0.410 63.626 63.200 0.026 0.000 0.921 235 S HN 0.500 nan 8.310 nan 0.000 0.554 236 I N 1.284 121.866 120.570 0.020 0.000 2.619 236 I HA 0.389 4.553 4.170 -0.010 0.000 0.292 236 I C -1.168 174.955 176.117 0.011 0.000 1.100 236 I CA -0.467 60.840 61.300 0.011 0.000 1.043 236 I CB 1.527 39.530 38.000 0.005 0.000 1.239 236 I HN 0.524 nan 8.210 nan 0.000 0.420 237 L N 7.034 128.262 121.223 0.007 0.000 2.315 237 L HA 0.311 4.645 4.340 -0.010 0.000 0.283 237 L C -0.841 176.032 176.870 0.006 0.000 1.089 237 L CA -0.381 54.463 54.840 0.007 0.000 0.833 237 L CB 0.751 42.814 42.059 0.006 0.000 1.170 237 L HN 0.442 nan 8.230 nan 0.000 0.442 238 L N 4.047 125.275 121.223 0.008 0.000 2.307 238 L HA 0.426 4.760 4.340 -0.010 0.000 0.284 238 L C 0.008 176.883 176.870 0.009 0.000 1.023 238 L CA 0.151 54.996 54.840 0.008 0.000 0.810 238 L CB 1.911 43.977 42.059 0.012 0.000 1.231 238 L HN 0.372 nan 8.230 nan 0.000 0.423 239 T N 4.509 119.068 114.554 0.008 0.000 2.749 239 T HA 0.390 4.734 4.350 -0.010 0.000 0.295 239 T C -0.292 174.415 174.700 0.010 0.000 0.936 239 T CA -0.249 61.856 62.100 0.009 0.000 1.060 239 T CB 0.639 69.511 68.868 0.008 0.000 0.904 239 T HN 0.355 nan 8.240 nan 0.000 0.500 240 V N 8.180 128.099 119.914 0.009 0.000 2.348 240 V HA 0.284 4.398 4.120 -0.010 0.000 0.270 240 V C -1.993 174.105 176.094 0.006 0.000 1.037 240 V CA -2.033 60.271 62.300 0.007 0.000 0.872 240 V CB 0.804 32.627 31.823 0.000 0.000 1.002 240 V HN 0.693 nan 8.190 nan 0.000 0.464 241 P HA 0.294 nan 4.420 nan 0.000 0.274 241 P C -2.739 174.562 177.300 0.002 0.000 1.237 241 P CA -1.841 61.263 63.100 0.006 0.000 0.793 241 P CB -0.155 31.549 31.700 0.006 0.000 0.977 242 P HA 0.136 nan 4.420 nan 0.000 0.268 242 P C 0.715 178.010 177.300 -0.009 0.000 1.205 242 P CA 0.907 64.007 63.100 -0.000 0.000 0.771 242 P CB 0.042 31.743 31.700 0.002 0.000 0.858 243 G N 1.180 109.970 108.800 -0.018 0.000 2.149 243 G HA2 -0.213 3.741 3.960 -0.010 0.000 0.235 243 G HA3 -0.213 3.741 3.960 -0.010 0.000 0.235 243 G C 0.217 175.098 174.900 -0.032 0.000 1.018 243 G CA -0.257 44.823 45.100 -0.033 0.000 0.728 243 G HN 0.550 nan 8.290 nan 0.000 0.508 244 S N 0.550 116.234 115.700 -0.027 0.000 2.564 244 S HA 0.481 4.945 4.470 -0.010 0.000 0.278 244 S C 0.486 175.067 174.600 -0.032 0.000 1.333 244 S CA -0.264 57.922 58.200 -0.022 0.000 1.048 244 S CB 1.140 64.330 63.200 -0.017 0.000 0.900 244 S HN 0.446 nan 8.310 nan 0.000 0.505 245 Q N 1.107 120.894 119.800 -0.022 0.000 2.226 245 Q HA 0.544 4.878 4.340 -0.010 0.000 0.256 245 Q C -0.115 175.876 176.000 -0.016 0.000 0.962 245 Q CA -0.691 55.100 55.803 -0.020 0.000 0.887 245 Q CB 1.484 30.217 28.738 -0.009 0.000 1.282 245 Q HN 0.760 nan 8.270 nan 0.000 0.449 246 A N 0.133 122.946 122.820 -0.013 0.000 2.511 246 A HA 0.438 4.752 4.320 -0.010 0.000 0.242 246 A C 1.162 178.740 177.584 -0.010 0.000 1.069 246 A CA 0.873 52.902 52.037 -0.013 0.000 0.763 246 A CB -0.490 18.505 19.000 -0.008 0.000 1.001 246 A HN 0.992 nan 8.150 nan 0.000 0.498 247 G N 0.517 109.311 108.800 -0.011 0.000 2.184 247 G HA2 -0.296 3.658 3.960 -0.010 0.000 0.264 247 G HA3 -0.296 3.658 3.960 -0.010 0.000 0.264 247 G C 0.443 175.336 174.900 -0.011 0.000 0.975 247 G CA 0.702 45.795 45.100 -0.012 0.000 0.642 247 G HN 1.180 nan 8.290 nan 0.000 0.536 248 Q N 0.463 120.261 119.800 -0.004 0.000 2.311 248 Q HA 0.378 4.712 4.340 -0.010 0.000 0.272 248 Q C 0.391 176.404 176.000 0.022 0.000 1.012 248 Q CA -0.206 55.599 55.803 0.005 0.000 0.891 248 Q CB 0.243 28.986 28.738 0.007 0.000 1.201 248 Q HN 0.507 nan 8.270 nan 0.000 0.391 249 R N 4.626 125.143 120.500 0.028 0.000 2.391 249 R HA 0.274 4.608 4.340 -0.010 0.000 0.310 249 R C -0.694 175.718 176.300 0.186 0.000 1.174 249 R CA -0.245 55.905 56.100 0.084 0.000 1.118 249 R CB 0.261 30.534 30.300 -0.046 0.000 1.134 249 R HN 0.523 nan 8.270 nan 0.000 0.524 250 L N 3.464 124.784 121.223 0.163 0.000 2.315 250 L HA 0.297 4.631 4.340 -0.010 0.000 0.283 250 L C 0.783 177.746 176.870 0.155 0.000 1.089 250 L CA -0.180 54.739 54.840 0.132 0.000 0.833 250 L CB 0.476 42.578 42.059 0.073 0.000 1.170 250 L HN 0.385 nan 8.230 nan 0.000 0.442 251 R N 4.260 124.830 120.500 0.117 0.000 2.410 251 R HA 0.537 4.871 4.340 -0.010 0.000 0.288 251 R C -0.730 175.492 176.300 -0.129 0.000 1.051 251 R CA -0.504 55.544 56.100 -0.086 0.000 1.021 251 R CB 0.877 31.117 30.300 -0.099 0.000 1.032 251 R HN 0.596 nan 8.270 nan 0.000 0.481 252 I N 5.055 125.493 120.570 -0.219 0.000 2.502 252 I HA 0.205 4.369 4.170 -0.010 0.000 0.276 252 I C -0.047 175.957 176.117 -0.188 0.000 1.057 252 I CA -0.612 60.602 61.300 -0.143 0.000 1.163 252 I CB 1.370 39.316 38.000 -0.091 0.000 1.288 252 I HN 0.471 nan 8.210 nan 0.000 0.479 253 K N 3.628 123.936 120.400 -0.153 0.000 2.550 253 K HA 0.044 4.358 4.320 -0.010 0.000 0.280 253 K C 1.321 177.855 176.600 -0.110 0.000 0.987 253 K CA 1.162 57.368 56.287 -0.135 0.000 1.048 253 K CB 0.328 32.779 32.500 -0.081 0.000 0.879 253 K HN 0.917 nan 8.250 nan 0.000 0.491 254 G N 2.399 111.135 108.800 -0.107 0.000 2.196 254 G HA2 -0.291 3.663 3.960 -0.010 0.000 0.268 254 G HA3 -0.291 3.663 3.960 -0.010 0.000 0.268 254 G C 0.488 175.335 174.900 -0.088 0.000 0.975 254 G CA 0.269 45.319 45.100 -0.083 0.000 0.648 254 G HN 0.536 nan 8.290 nan 0.000 0.538 255 K N 1.278 121.612 120.400 -0.110 0.000 2.596 255 K HA 0.323 4.637 4.320 -0.010 0.000 0.211 255 K C 1.409 177.928 176.600 -0.136 0.000 1.046 255 K CA 0.645 56.867 56.287 -0.108 0.000 1.202 255 K CB 0.219 32.665 32.500 -0.091 0.000 0.925 255 K HN 0.504 nan 8.250 nan 0.000 0.486 256 G N -0.056 108.673 108.800 -0.120 0.000 2.736 256 G HA2 0.490 4.444 3.960 -0.010 0.000 0.229 256 G HA3 0.490 4.444 3.960 -0.010 0.000 0.229 256 G C -0.441 174.408 174.900 -0.086 0.000 1.380 256 G CA -0.700 44.337 45.100 -0.106 0.000 1.040 256 G HN 0.113 nan 8.290 nan 0.000 0.568 257 L N -0.112 121.091 121.223 -0.033 0.000 2.379 257 L HA 0.499 4.833 4.340 -0.010 0.000 0.269 257 L C 0.582 177.461 176.870 0.015 0.000 1.084 257 L CA -0.659 54.178 54.840 -0.005 0.000 0.802 257 L CB 1.554 43.637 42.059 0.040 0.000 1.175 257 L HN 0.274 nan 8.230 nan 0.000 0.448 264 G N 0.632 109.421 108.800 -0.019 0.000 2.557 264 G HA2 0.629 4.583 3.960 -0.010 0.000 0.292 264 G HA3 0.629 4.583 3.960 -0.010 0.000 0.292 264 G C -1.027 173.844 174.900 -0.048 0.000 1.237 264 G CA -0.400 44.709 45.100 0.016 0.000 0.978 264 G HN 0.628 nan 8.290 nan 0.000 0.498 265 D N -1.183 119.170 120.400 -0.079 0.000 2.449 265 D HA 0.455 5.089 4.640 -0.010 0.000 0.250 265 D C -0.450 175.679 176.300 -0.285 0.000 1.050 265 D CA -0.385 53.469 54.000 -0.243 0.000 1.024 265 D CB 2.106 42.646 40.800 -0.433 0.000 1.218 265 D HN 0.126 nan 8.370 nan 0.000 0.566 266 L N 0.658 121.656 121.223 -0.376 0.000 2.346 266 L HA 0.487 4.821 4.340 -0.010 0.000 0.276 266 L C -1.417 175.224 176.870 -0.381 0.000 1.006 266 L CA -0.638 54.070 54.840 -0.221 0.000 0.817 266 L CB 0.897 42.899 42.059 -0.094 0.000 1.272 266 L HN 0.239 nan 8.230 nan 0.000 0.421 267 F N 2.643 122.627 119.950 0.058 0.000 2.507 267 F HA 0.547 5.068 4.527 -0.010 0.000 0.325 267 F C 0.411 176.245 175.800 0.057 0.000 1.116 267 F CA -0.591 57.438 58.000 0.047 0.000 0.930 267 F CB 1.995 41.017 39.000 0.036 0.000 1.146 267 F HN 0.457 nan 8.300 nan 0.000 0.447 268 A N 3.436 126.378 122.820 0.203 0.000 2.260 268 A HA 0.670 4.984 4.320 -0.010 0.000 0.312 268 A C -0.840 176.815 177.584 0.118 0.000 1.321 268 A CA -0.566 51.548 52.037 0.127 0.000 0.928 268 A CB 0.164 19.211 19.000 0.078 0.000 1.158 268 A HN 0.545 nan 8.150 nan 0.000 0.542 269 V N 5.219 125.188 119.914 0.090 0.000 2.364 269 V HA 0.191 4.305 4.120 -0.010 0.000 0.272 269 V C 0.440 176.548 176.094 0.023 0.000 1.036 269 V CA -0.261 62.071 62.300 0.053 0.000 0.880 269 V CB 0.858 32.702 31.823 0.036 0.000 0.991 269 V HN 0.759 nan 8.190 nan 0.000 0.460 270 I N 5.003 125.581 120.570 0.013 0.000 2.618 270 I HA 0.199 4.363 4.170 -0.010 0.000 0.284 270 I C 0.409 176.516 176.117 -0.017 0.000 1.146 270 I CA 0.321 61.617 61.300 -0.006 0.000 1.425 270 I CB 0.506 38.499 38.000 -0.012 0.000 1.383 270 I HN 0.589 nan 8.210 nan 0.000 0.562 271 K N 7.265 127.648 120.400 -0.028 0.000 2.545 271 K HA 0.394 4.708 4.320 -0.010 0.000 0.252 271 K C -1.085 175.484 176.600 -0.052 0.000 0.948 271 K CA -0.727 55.540 56.287 -0.033 0.000 0.827 271 K CB 1.138 33.621 32.500 -0.029 0.000 1.128 271 K HN 0.387 nan 8.250 nan 0.000 0.429 272 I N 5.328 125.865 120.570 -0.055 0.000 2.379 272 I HA 0.128 4.292 4.170 -0.010 0.000 0.290 272 I C 0.373 176.442 176.117 -0.080 0.000 1.063 272 I CA -0.245 61.008 61.300 -0.079 0.000 1.351 272 I CB 0.686 38.644 38.000 -0.070 0.000 1.410 272 I HN 0.370 nan 8.210 nan 0.000 0.505 276 T N -1.994 112.622 114.554 0.105 0.000 2.860 276 T HA 0.265 4.609 4.350 -0.010 0.000 0.299 276 T C 0.488 175.241 174.700 0.089 0.000 1.045 276 T CA -0.549 61.596 62.100 0.075 0.000 1.071 276 T CB 0.609 69.513 68.868 0.060 0.000 0.985 276 T HN 0.719 nan 8.240 nan 0.000 0.537 277 K N 2.656 123.092 120.400 0.060 0.000 2.502 277 K HA -0.070 4.244 4.320 -0.010 0.000 0.268 277 K C -1.852 174.804 176.600 0.094 0.000 1.025 277 K CA -0.780 55.542 56.287 0.058 0.000 1.139 277 K CB -0.118 32.404 32.500 0.037 0.000 0.810 277 K HN 0.510 nan 8.250 nan 0.000 0.483 278 P HA -0.013 nan 4.420 nan 0.000 0.267 278 P C -0.892 176.482 177.300 0.124 0.000 1.205 278 P CA -0.121 63.091 63.100 0.188 0.000 0.765 278 P CB 0.611 32.496 31.700 0.308 0.000 0.828 279 D N 1.533 121.993 120.400 0.099 0.000 2.354 279 D HA 0.016 4.650 4.640 -0.010 0.000 0.247 279 D C 1.016 177.353 176.300 0.061 0.000 1.138 279 D CA -0.624 53.415 54.000 0.064 0.000 0.958 279 D CB 1.159 41.986 40.800 0.044 0.000 1.144 279 D HN 0.484 nan 8.370 nan 0.000 0.458 280 E N 0.198 120.424 120.200 0.043 0.000 2.246 280 E HA -0.409 3.935 4.350 -0.010 0.000 0.232 280 E C 1.573 178.193 176.600 0.033 0.000 1.087 280 E CA 2.546 58.968 56.400 0.036 0.000 0.964 280 E CB 0.015 29.728 29.700 0.022 0.000 0.827 280 E HN 0.401 nan 8.360 nan 0.000 0.476 281 K N 0.224 120.633 120.400 0.016 0.000 2.026 281 K HA -0.071 4.243 4.320 -0.010 0.000 0.208 281 K C 1.804 178.393 176.600 -0.019 0.000 1.048 281 K CA 1.739 58.020 56.287 -0.009 0.000 0.929 281 K CB -0.616 31.869 32.500 -0.026 0.000 0.713 281 K HN 0.224 nan 8.250 nan 0.000 0.439 282 A N 0.907 123.728 122.820 0.003 0.000 1.972 282 A HA -0.145 4.169 4.320 -0.010 0.000 0.219 282 A C 2.094 179.743 177.584 0.108 0.000 1.169 282 A CA 1.565 53.596 52.037 -0.009 0.000 0.635 282 A CB -0.451 18.602 19.000 0.088 0.000 0.810 282 A HN 0.383 nan 8.150 nan 0.000 0.446 283 R N -0.290 120.317 120.500 0.178 0.000 2.070 283 R HA -0.130 4.204 4.340 -0.010 0.000 0.233 283 R C 2.124 178.521 176.300 0.162 0.000 1.137 283 R CA 1.554 57.794 56.100 0.234 0.000 0.945 283 R CB -0.473 29.915 30.300 0.147 0.000 0.845 283 R HN 0.658 nan 8.270 nan 0.000 0.430 284 E N 0.918 121.163 120.200 0.075 0.000 2.086 284 E HA -0.243 4.101 4.350 -0.010 0.000 0.200 284 E C 2.099 178.714 176.600 0.024 0.000 1.012 284 E CA 1.494 57.918 56.400 0.041 0.000 0.812 284 E CB -0.258 29.447 29.700 0.008 0.000 0.743 284 E HN 0.293 nan 8.360 nan 0.000 0.453 285 L N -0.811 120.387 121.223 -0.041 0.000 2.046 285 L HA -0.169 4.165 4.340 -0.010 0.000 0.208 285 L C 2.335 179.166 176.870 -0.065 0.000 1.077 285 L CA 1.215 55.981 54.840 -0.122 0.000 0.747 285 L CB -0.479 41.414 42.059 -0.275 0.000 0.896 285 L HN 0.284 nan 8.230 nan 0.000 0.432 286 W N 0.331 121.640 121.300 0.016 0.000 2.363 286 W HA -0.194 4.463 4.660 -0.005 0.000 0.296 286 W C 2.761 179.298 176.519 0.030 0.000 1.212 286 W CA 0.603 57.968 57.345 0.033 0.000 1.260 286 W CB -0.164 29.322 29.460 0.043 0.000 1.131 286 W HN 0.176 nan 8.180 nan 0.000 0.530 287 Q N -0.152 119.799 119.800 0.251 0.000 2.124 287 Q HA -0.268 4.066 4.340 -0.010 0.000 0.202 287 Q C 2.197 178.263 176.000 0.111 0.000 0.977 287 Q CA 1.480 57.375 55.803 0.153 0.000 0.850 287 Q CB -0.407 28.395 28.738 0.106 0.000 0.901 287 Q HN 0.413 nan 8.270 nan 0.000 0.429 288 Q N 0.367 120.216 119.800 0.081 0.000 2.172 288 Q HA -0.069 4.265 4.340 -0.010 0.000 0.200 288 Q C 1.965 178.001 176.000 0.059 0.000 0.964 288 Q CA 0.519 56.352 55.803 0.049 0.000 0.855 288 Q CB 0.110 28.857 28.738 0.014 0.000 0.918 288 Q HN 0.414 nan 8.270 nan 0.000 0.444 289 L N -0.212 121.062 121.223 0.084 0.000 2.240 289 L HA -0.021 4.313 4.340 -0.010 0.000 0.211 289 L C 2.113 179.064 176.870 0.134 0.000 1.106 289 L CA 0.965 55.864 54.840 0.099 0.000 0.793 289 L CB -0.234 41.893 42.059 0.114 0.000 0.927 289 L HN 0.229 nan 8.230 nan 0.000 0.446 290 A N -0.080 122.835 122.820 0.158 0.000 1.898 290 A HA -0.108 4.205 4.320 -0.010 0.000 0.216 290 A C 2.437 180.080 177.584 0.100 0.000 1.181 290 A CA 1.402 53.522 52.037 0.139 0.000 0.620 290 A CB -0.712 18.366 19.000 0.130 0.000 0.819 290 A HN 0.524 nan 8.150 nan 0.000 0.442 291 A N 0.001 122.870 122.820 0.081 0.000 1.902 291 A HA 0.137 4.451 4.320 -0.010 0.000 0.217 291 A C 2.493 180.110 177.584 0.056 0.000 1.181 291 A CA 2.134 54.207 52.037 0.060 0.000 0.623 291 A CB -0.989 18.040 19.000 0.048 0.000 0.818 291 A HN 1.034 nan 8.150 nan 0.000 0.443 292 A N -0.723 122.130 122.820 0.056 0.000 1.930 292 A HA -0.057 4.257 4.320 -0.010 0.000 0.217 292 A C 1.388 179.005 177.584 0.055 0.000 1.175 292 A CA 1.344 53.408 52.037 0.046 0.000 0.627 292 A CB -0.172 18.848 19.000 0.035 0.000 0.815 292 A HN 0.394 nan 8.150 nan 0.000 0.443 293 E N -0.113 120.133 120.200 0.077 0.000 2.542 293 E HA 0.416 4.760 4.350 -0.010 0.000 0.224 293 E C 1.130 177.813 176.600 0.138 0.000 1.110 293 E CA 0.432 56.889 56.400 0.097 0.000 1.350 293 E CB 0.102 29.855 29.700 0.088 0.000 1.302 293 E HN 0.512 nan 8.360 nan 0.000 0.435 294 A N 1.111 123.991 122.820 0.100 0.000 2.019 294 A HA -0.161 4.153 4.320 -0.010 0.000 0.219 294 A C 2.246 179.881 177.584 0.086 0.000 1.164 294 A CA 1.660 53.748 52.037 0.086 0.000 0.644 294 A CB -0.222 18.812 19.000 0.058 0.000 0.805 294 A HN 0.325 nan 8.150 nan 0.000 0.449 295 S N -1.482 114.276 115.700 0.096 0.000 2.555 295 S HA 0.062 4.526 4.470 -0.010 0.000 0.230 295 S C 0.366 175.048 174.600 0.137 0.000 0.978 295 S CA -0.128 58.125 58.200 0.088 0.000 0.934 295 S CB -0.544 62.704 63.200 0.080 0.000 0.766 295 S HN 0.349 nan 8.310 nan 0.000 0.533 296 F N 3.490 123.441 119.950 0.001 0.000 2.445 296 F HA 0.445 4.967 4.527 -0.009 0.000 0.359 296 F C -0.119 175.669 175.800 -0.019 0.000 1.101 296 F CA -1.556 56.439 58.000 -0.008 0.000 1.177 296 F CB 0.780 39.779 39.000 -0.001 0.000 1.110 296 F HN 0.009 nan 8.300 nan 0.000 0.522 297 D N 9.233 129.271 120.400 -0.603 0.000 2.460 297 D HA 0.279 4.913 4.640 -0.010 0.000 0.268 297 D C -1.632 174.150 176.300 -0.862 0.000 1.153 297 D CA -2.336 51.328 54.000 -0.559 0.000 0.929 297 D CB 1.081 41.721 40.800 -0.266 0.000 1.015 297 D HN 0.273 nan 8.370 nan 0.000 0.502 298 P HA -0.163 nan 4.420 nan 0.000 0.217 298 P C 0.383 177.352 177.300 -0.552 0.000 1.151 298 P CA 0.782 63.374 63.100 -0.846 0.000 0.849 298 P CB 0.265 31.666 31.700 -0.497 0.000 0.787 299 R N 0.027 120.212 120.500 -0.524 0.000 3.534 299 R HA 0.184 4.518 4.340 -0.010 0.000 0.312 299 R C 1.912 177.982 176.300 -0.383 0.000 1.419 299 R CA -0.224 55.497 56.100 -0.632 0.000 1.262 299 R CB -0.105 29.787 30.300 -0.679 0.000 1.437 299 R HN 0.179 nan 8.270 nan 0.000 0.627 300 K N 0.399 120.617 120.400 -0.304 0.000 2.057 300 K HA -0.104 4.210 4.320 -0.010 0.000 0.206 300 K C 0.982 177.537 176.600 -0.076 0.000 1.050 300 K CA 1.623 57.815 56.287 -0.158 0.000 0.935 300 K CB 0.232 32.653 32.500 -0.132 0.000 0.715 300 K HN 0.116 nan 8.250 nan 0.000 0.439 301 T N 0.590 115.083 114.554 -0.102 0.000 2.881 301 T HA -0.128 4.216 4.350 -0.010 0.000 0.270 301 T C 0.569 175.385 174.700 0.193 0.000 1.068 301 T CA 0.744 62.857 62.100 0.021 0.000 1.131 301 T CB -0.137 68.743 68.868 0.021 0.000 0.871 301 T HN 0.218 nan 8.240 nan 0.000 0.479 302 W N 0.000 121.278 121.300 -0.036 0.000 2.388 302 W HA 0.000 4.655 4.660 -0.009 0.000 0.303 302 W CA 0.000 57.326 57.345 -0.032 0.000 1.226 302 W CB 0.000 29.438 29.460 -0.036 0.000 1.126 302 W HN 0.000 nan 8.180 nan 0.000 0.535