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 2ioj_1_A DATA FIRST_RESID 206 DATA SEQUENCE GLSVEEIREA VSGEYLIEPR EEKXVEQVVI GAXSPQSALR YLREARNAAL DATA SEQUENCE VTGGDRSDLL LTALEXPNVR CLILTGNLEP VQLVLTKAEE RGVPVILTGH DATA SEQUENCE DTLTAVSRLE SVFGRTRIRG 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 206 G HA2 0.000 nan 3.960 nan 0.000 0.244 206 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 206 G C 0.000 174.929 174.900 0.049 0.000 0.946 206 G CA 0.000 45.206 45.100 0.177 0.000 0.502 207 L N 1.231 122.450 121.223 -0.007 0.000 2.342 207 L HA 0.693 5.033 4.340 -0.001 0.000 0.271 207 L C 1.012 177.865 176.870 -0.028 0.000 1.008 207 L CA -1.077 53.711 54.840 -0.085 0.000 0.818 207 L CB 2.227 44.166 42.059 -0.201 0.000 1.296 207 L HN 0.769 nan 8.230 nan 0.000 0.427 208 S N 0.620 116.304 115.700 -0.026 0.000 2.603 208 S HA 0.240 4.709 4.470 -0.001 0.000 0.268 208 S C 0.987 175.597 174.600 0.016 0.000 1.317 208 S CA -0.795 57.407 58.200 0.003 0.000 1.012 208 S CB 1.620 64.825 63.200 0.007 0.000 0.926 208 S HN 0.336 nan 8.310 nan 0.000 0.539 209 V N 1.362 121.305 119.914 0.048 0.000 2.343 209 V HA -0.110 4.009 4.120 -0.001 0.000 0.247 209 V C 2.851 179.011 176.094 0.109 0.000 1.051 209 V CA 2.386 64.738 62.300 0.087 0.000 1.036 209 V CB -1.280 30.620 31.823 0.128 0.000 0.654 209 V HN 1.019 nan 8.190 nan 0.000 0.451 210 E N 0.887 121.161 120.200 0.124 0.000 2.085 210 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 210 E C 2.076 178.691 176.600 0.025 0.000 0.994 210 E CA 1.857 58.328 56.400 0.118 0.000 0.801 210 E CB -0.274 29.490 29.700 0.107 0.000 0.743 210 E HN 0.703 nan 8.360 nan 0.000 0.453 211 E N -0.213 119.989 120.200 0.003 0.000 2.106 211 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 211 E C 2.265 178.839 176.600 -0.043 0.000 0.984 211 E CA 1.121 57.502 56.400 -0.031 0.000 0.806 211 E CB -0.163 29.505 29.700 -0.054 0.000 0.750 211 E HN 0.377 nan 8.360 nan 0.000 0.458 212 I N 0.821 121.371 120.570 -0.033 0.000 2.252 212 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 212 I C 2.754 178.842 176.117 -0.048 0.000 1.102 212 I CA 0.909 62.188 61.300 -0.035 0.000 1.385 212 I CB -0.204 37.789 38.000 -0.011 0.000 1.064 212 I HN 0.032 nan 8.210 nan 0.000 0.414 213 R N 1.037 121.493 120.500 -0.073 0.000 2.091 213 R HA -0.250 4.089 4.340 -0.001 0.000 0.238 213 R C 2.235 178.464 176.300 -0.118 0.000 1.136 213 R CA 1.979 57.984 56.100 -0.159 0.000 0.959 213 R CB -0.209 29.895 30.300 -0.327 0.000 0.856 213 R HN 0.403 nan 8.270 nan 0.000 0.437 214 E N -0.119 120.033 120.200 -0.080 0.000 2.058 214 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 214 E C 1.798 178.376 176.600 -0.036 0.000 0.997 214 E CA 1.349 57.715 56.400 -0.057 0.000 0.801 214 E CB -0.176 29.500 29.700 -0.040 0.000 0.746 214 E HN 0.452 nan 8.360 nan 0.000 0.450 215 A N 0.771 123.573 122.820 -0.030 0.000 1.940 215 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 215 A C 2.208 179.815 177.584 0.037 0.000 1.176 215 A CA 1.899 53.930 52.037 -0.009 0.000 0.631 215 A CB -0.605 18.380 19.000 -0.025 0.000 0.814 215 A HN 0.367 nan 8.150 nan 0.000 0.446 216 V N -4.359 115.575 119.914 0.033 0.000 3.444 216 V HA 0.309 4.429 4.120 -0.001 0.000 0.308 216 V C 0.558 176.638 176.094 -0.023 0.000 1.371 216 V CA 0.368 62.735 62.300 0.112 0.000 1.141 216 V CB -0.988 30.888 31.823 0.089 0.000 1.037 216 V HN 0.526 nan 8.190 nan 0.000 0.433 217 S N 0.551 116.219 115.700 -0.053 0.000 3.559 217 S HA -0.132 4.337 4.470 -0.001 0.000 0.369 217 S C 0.948 175.449 174.600 -0.166 0.000 0.987 217 S CA 0.708 58.838 58.200 -0.117 0.000 1.187 217 S CB -1.708 61.403 63.200 -0.148 0.000 0.914 217 S HN 1.406 nan 8.310 nan 0.000 0.480 218 G N 0.598 109.302 108.800 -0.159 0.000 2.537 218 G HA2 0.656 4.615 3.960 -0.001 0.000 0.297 218 G HA3 0.656 4.615 3.960 -0.001 0.000 0.297 218 G C -0.385 174.380 174.900 -0.225 0.000 1.310 218 G CA -0.449 44.543 45.100 -0.181 0.000 1.027 218 G HN 0.591 nan 8.290 nan 0.000 0.505 219 E N -1.581 118.484 120.200 -0.225 0.000 2.393 219 E HA 0.400 4.749 4.350 -0.001 0.000 0.273 219 E C -1.820 174.644 176.600 -0.226 0.000 0.918 219 E CA -0.943 55.320 56.400 -0.229 0.000 0.773 219 E CB 1.512 31.151 29.700 -0.103 0.000 1.275 219 E HN 0.348 nan 8.360 nan 0.000 0.451 220 Y N 1.447 121.739 120.300 -0.013 0.000 2.336 220 Y HA 0.195 4.744 4.550 -0.002 0.000 0.335 220 Y C 0.997 176.892 175.900 -0.008 0.000 1.046 220 Y CA -0.388 57.707 58.100 -0.010 0.000 1.198 220 Y CB 1.003 39.458 38.460 -0.008 0.000 1.182 220 Y HN 0.512 nan 8.280 nan 0.000 0.502 221 L N 3.479 124.796 121.223 0.156 0.000 2.354 221 L HA 0.166 4.505 4.340 -0.001 0.000 0.212 221 L C -0.172 176.749 176.870 0.084 0.000 1.091 221 L CA 0.715 55.607 54.840 0.087 0.000 0.828 221 L CB 0.313 42.405 42.059 0.055 0.000 0.973 221 L HN 0.462 nan 8.230 nan 0.000 0.461 222 I N 0.372 121.008 120.570 0.109 0.000 2.497 222 I HA 0.226 4.395 4.170 -0.001 0.000 0.284 222 I C -0.255 175.861 176.117 -0.001 0.000 1.060 222 I CA -0.381 60.947 61.300 0.046 0.000 1.071 222 I CB 1.734 39.754 38.000 0.032 0.000 1.216 222 I HN 0.065 nan 8.210 nan 0.000 0.442 223 E N 7.101 127.233 120.200 -0.113 0.000 2.366 223 E HA 0.276 4.625 4.350 -0.001 0.000 0.266 223 E C -2.083 174.328 176.600 -0.315 0.000 1.051 223 E CA -1.412 54.754 56.400 -0.391 0.000 0.884 223 E CB 0.847 30.355 29.700 -0.320 0.000 1.006 223 E HN 0.323 nan 8.360 nan 0.000 0.417 224 P HA 0.066 nan 4.420 nan 0.000 0.274 224 P C -0.326 176.875 177.300 -0.165 0.000 1.231 224 P CA -0.015 62.953 63.100 -0.219 0.000 0.790 224 P CB 0.946 32.523 31.700 -0.205 0.000 0.951 225 R N 0.491 120.932 120.500 -0.098 0.000 2.334 225 R HA 0.121 4.460 4.340 -0.001 0.000 0.212 225 R C 0.796 177.062 176.300 -0.056 0.000 0.897 225 R CA 0.359 56.415 56.100 -0.073 0.000 1.056 225 R CB 0.490 30.760 30.300 -0.051 0.000 1.046 225 R HN 0.681 nan 8.270 nan 0.000 0.513 226 E N -0.094 120.073 120.200 -0.054 0.000 2.437 226 E HA 0.193 4.542 4.350 -0.001 0.000 0.280 226 E C -1.572 175.008 176.600 -0.033 0.000 1.044 226 E CA -0.929 55.449 56.400 -0.036 0.000 0.826 226 E CB 1.107 30.793 29.700 -0.024 0.000 1.358 226 E HN -0.264 nan 8.360 nan 0.000 0.459 227 E N 1.345 121.533 120.200 -0.019 0.000 2.167 227 E HA 0.319 4.668 4.350 -0.001 0.000 0.284 227 E C -1.192 175.408 176.600 -0.000 0.000 1.016 227 E CA -0.068 56.327 56.400 -0.009 0.000 0.817 227 E CB 0.895 30.593 29.700 -0.003 0.000 1.080 227 E HN 0.430 nan 8.360 nan 0.000 0.397 231 E N 2.078 122.346 120.200 0.113 0.000 2.216 231 E HA 0.172 4.521 4.350 -0.001 0.000 0.192 231 E C 0.271 176.976 176.600 0.175 0.000 0.973 231 E CA 0.404 56.901 56.400 0.162 0.000 0.851 231 E CB 0.715 30.473 29.700 0.096 0.000 0.804 231 E HN 0.703 nan 8.360 nan 0.000 0.477 232 Q N 0.153 120.022 119.800 0.116 0.000 2.451 232 Q HA 0.484 4.824 4.340 -0.001 0.000 0.281 232 Q C -1.502 174.546 176.000 0.080 0.000 1.099 232 Q CA -0.666 55.193 55.803 0.093 0.000 0.806 232 Q CB 3.412 32.179 28.738 0.047 0.000 1.419 232 Q HN -0.111 nan 8.270 nan 0.000 0.427 233 V N 1.685 121.638 119.914 0.066 0.000 2.487 233 V HA 0.455 4.574 4.120 -0.001 0.000 0.298 233 V C -0.781 175.316 176.094 0.005 0.000 1.028 233 V CA -0.706 61.618 62.300 0.041 0.000 0.860 233 V CB 1.827 33.678 31.823 0.046 0.000 0.991 233 V HN 0.503 nan 8.190 nan 0.000 0.427 234 V N 5.805 125.721 119.914 0.003 0.000 2.398 234 V HA 0.470 4.589 4.120 -0.001 0.000 0.286 234 V C -0.225 175.850 176.094 -0.031 0.000 1.026 234 V CA -0.606 61.678 62.300 -0.026 0.000 0.868 234 V CB 1.829 33.669 31.823 0.028 0.000 0.982 234 V HN 0.587 nan 8.190 nan 0.000 0.443 235 I N 4.350 124.870 120.570 -0.084 0.000 2.312 235 I HA 0.356 4.525 4.170 -0.001 0.000 0.291 235 I C 1.099 177.202 176.117 -0.024 0.000 1.031 235 I CA -0.014 61.253 61.300 -0.055 0.000 1.293 235 I CB 0.873 38.825 38.000 -0.080 0.000 1.403 235 I HN 0.730 nan 8.210 nan 0.000 0.484 236 G N 5.505 114.314 108.800 0.016 0.000 4.699 236 G HA2 0.531 4.490 3.960 -0.001 0.000 0.308 236 G HA3 0.531 4.490 3.960 -0.001 0.000 0.308 236 G C 0.547 175.469 174.900 0.036 0.000 1.399 236 G CA -0.165 44.963 45.100 0.047 0.000 1.221 236 G HN 0.725 nan 8.290 nan 0.000 0.596 240 P HA -0.168 nan 4.420 nan 0.000 0.217 240 P C 1.323 178.639 177.300 0.026 0.000 1.150 240 P CA 1.179 64.299 63.100 0.033 0.000 0.832 240 P CB -0.037 31.677 31.700 0.023 0.000 0.787 241 Q N -0.122 119.685 119.800 0.011 0.000 2.167 241 Q HA -0.095 4.244 4.340 -0.001 0.000 0.202 241 Q C 2.377 178.361 176.000 -0.027 0.000 0.970 241 Q CA 1.710 57.509 55.803 -0.007 0.000 0.855 241 Q CB -1.025 27.704 28.738 -0.015 0.000 0.911 241 Q HN 0.102 nan 8.270 nan 0.000 0.438 242 S N 0.583 116.276 115.700 -0.013 0.000 2.368 242 S HA -0.056 4.413 4.470 -0.001 0.000 0.224 242 S C 2.085 176.705 174.600 0.033 0.000 1.029 242 S CA 0.987 59.157 58.200 -0.050 0.000 0.988 242 S CB -0.426 62.797 63.200 0.037 0.000 0.838 242 S HN 0.571 nan 8.310 nan 0.000 0.462 243 A N 1.442 124.349 122.820 0.145 0.000 1.902 243 A HA 0.051 4.371 4.320 -0.001 0.000 0.217 243 A C 2.191 179.861 177.584 0.145 0.000 1.181 243 A CA 1.428 53.594 52.037 0.215 0.000 0.623 243 A CB -0.807 18.269 19.000 0.126 0.000 0.818 243 A HN 0.580 nan 8.150 nan 0.000 0.443 244 L N -1.263 119.997 121.223 0.063 0.000 2.141 244 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 244 L C 2.755 179.632 176.870 0.010 0.000 1.094 244 L CA 1.511 56.373 54.840 0.036 0.000 0.763 244 L CB -0.404 41.665 42.059 0.016 0.000 0.908 244 L HN 0.455 nan 8.230 nan 0.000 0.437 245 R N -0.702 119.767 120.500 -0.053 0.000 2.075 245 R HA -0.185 4.154 4.340 -0.001 0.000 0.232 245 R C 2.398 178.641 176.300 -0.095 0.000 1.126 245 R CA 1.526 57.552 56.100 -0.123 0.000 0.963 245 R CB -0.244 29.910 30.300 -0.243 0.000 0.858 245 R HN 0.184 nan 8.270 nan 0.000 0.435 246 Y N 0.836 121.140 120.300 0.006 0.000 2.181 246 Y HA -0.169 4.380 4.550 -0.000 0.000 0.288 246 Y C 2.133 178.038 175.900 0.008 0.000 1.146 246 Y CA 1.194 59.298 58.100 0.006 0.000 1.164 246 Y CB -0.370 38.095 38.460 0.008 0.000 0.982 246 Y HN 0.046 nan 8.280 nan 0.000 0.515 247 L N -0.580 120.744 121.223 0.168 0.000 2.131 247 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 247 L C 2.502 179.412 176.870 0.066 0.000 1.092 247 L CA 1.238 56.137 54.840 0.099 0.000 0.759 247 L CB -0.422 41.681 42.059 0.074 0.000 0.903 247 L HN 0.169 nan 8.230 nan 0.000 0.435 248 R N -0.203 120.326 120.500 0.049 0.000 2.120 248 R HA -0.139 4.200 4.340 -0.001 0.000 0.234 248 R C 1.663 177.982 176.300 0.031 0.000 1.123 248 R CA 0.961 57.077 56.100 0.028 0.000 0.975 248 R CB -0.071 30.234 30.300 0.007 0.000 0.866 248 R HN 0.325 nan 8.270 nan 0.000 0.446 249 E N -0.319 119.909 120.200 0.046 0.000 2.489 249 E HA 0.114 4.463 4.350 -0.001 0.000 0.193 249 E C -0.138 176.491 176.600 0.048 0.000 1.057 249 E CA 0.103 56.530 56.400 0.045 0.000 0.866 249 E CB 0.629 30.363 29.700 0.056 0.000 0.916 249 E HN 0.196 nan 8.360 nan 0.000 0.500 250 A N 1.926 124.778 122.820 0.054 0.000 2.317 250 A HA 0.560 4.879 4.320 -0.001 0.000 0.327 250 A C 0.119 177.726 177.584 0.038 0.000 1.178 250 A CA -0.773 51.292 52.037 0.047 0.000 0.817 250 A CB 0.672 19.706 19.000 0.056 0.000 1.189 250 A HN 0.100 nan 8.150 nan 0.000 0.489 251 R N 2.262 122.782 120.500 0.033 0.000 2.540 251 R HA 0.455 4.794 4.340 -0.001 0.000 0.287 251 R C -0.784 175.539 176.300 0.037 0.000 0.980 251 R CA -0.853 55.266 56.100 0.031 0.000 0.966 251 R CB 0.454 30.769 30.300 0.025 0.000 1.106 251 R HN 0.601 nan 8.270 nan 0.000 0.480 252 N N -0.274 118.448 118.700 0.035 0.000 2.689 252 N HA -0.226 4.513 4.740 -0.001 0.000 0.263 252 N C -0.921 174.617 175.510 0.047 0.000 0.987 252 N CA 1.321 54.394 53.050 0.039 0.000 0.782 252 N CB -0.858 37.654 38.487 0.041 0.000 0.903 252 N HN 0.798 nan 8.380 nan 0.000 0.547 253 A N -0.349 122.498 122.820 0.045 0.000 2.282 253 A HA 0.851 5.170 4.320 -0.001 0.000 0.319 253 A C 0.304 177.915 177.584 0.046 0.000 1.121 253 A CA 0.036 52.102 52.037 0.049 0.000 0.836 253 A CB 1.300 20.328 19.000 0.048 0.000 1.146 253 A HN 0.509 nan 8.150 nan 0.000 0.494 254 A N 0.389 123.237 122.820 0.046 0.000 2.337 254 A HA 0.659 4.979 4.320 -0.001 0.000 0.329 254 A C -0.947 176.659 177.584 0.037 0.000 1.146 254 A CA -0.451 51.611 52.037 0.042 0.000 0.800 254 A CB 0.912 19.936 19.000 0.041 0.000 1.220 254 A HN 1.435 nan 8.150 nan 0.000 0.472 255 L N 3.026 124.270 121.223 0.035 0.000 2.313 255 L HA 0.655 4.994 4.340 -0.001 0.000 0.283 255 L C -0.987 175.899 176.870 0.027 0.000 1.013 255 L CA -0.233 54.626 54.840 0.032 0.000 0.816 255 L CB 1.721 43.801 42.059 0.036 0.000 1.236 255 L HN 0.393 nan 8.230 nan 0.000 0.419 256 V N 5.042 124.968 119.914 0.020 0.000 2.370 256 V HA 0.766 4.886 4.120 -0.001 0.000 0.279 256 V C 0.200 176.304 176.094 0.017 0.000 1.029 256 V CA -0.081 62.229 62.300 0.017 0.000 0.870 256 V CB 1.018 32.847 31.823 0.010 0.000 0.984 256 V HN 0.947 nan 8.190 nan 0.000 0.451 257 T N 2.999 117.564 114.554 0.019 0.000 2.677 257 T HA 0.552 4.901 4.350 -0.001 0.000 0.305 257 T C -0.085 174.626 174.700 0.019 0.000 1.569 257 T CA 0.131 62.243 62.100 0.020 0.000 0.984 257 T CB 1.492 70.374 68.868 0.024 0.000 1.629 257 T HN 0.951 nan 8.240 nan 0.000 0.494 258 G N 0.006 108.817 108.800 0.018 0.000 2.406 258 G HA2 0.441 4.401 3.960 -0.001 0.000 0.251 258 G HA3 0.441 4.401 3.960 -0.001 0.000 0.251 258 G C 1.225 176.134 174.900 0.015 0.000 1.271 258 G CA 0.170 45.280 45.100 0.016 0.000 0.859 258 G HN 1.071 nan 8.290 nan 0.000 0.540 259 G N 1.287 110.095 108.800 0.013 0.000 2.586 259 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.215 259 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.215 259 G C 1.163 176.070 174.900 0.012 0.000 1.128 259 G CA 1.135 46.243 45.100 0.013 0.000 0.774 259 G HN 0.711 nan 8.290 nan 0.000 0.543 260 D N -0.087 120.320 120.400 0.012 0.000 2.348 260 D HA -0.033 4.607 4.640 -0.001 0.000 0.211 260 D C 1.100 177.407 176.300 0.012 0.000 0.998 260 D CA -0.178 53.828 54.000 0.011 0.000 0.873 260 D CB -0.166 40.640 40.800 0.010 0.000 0.925 260 D HN 0.019 nan 8.370 nan 0.000 0.524 261 R N 1.612 122.120 120.500 0.014 0.000 4.576 261 R HA 0.211 4.550 4.340 -0.001 0.000 0.185 261 R C 0.942 177.251 176.300 0.016 0.000 1.837 261 R CA -0.075 56.035 56.100 0.016 0.000 1.520 261 R CB -0.723 29.588 30.300 0.019 0.000 1.403 261 R HN 0.097 nan 8.270 nan 0.000 0.831 262 S N 1.207 116.915 115.700 0.013 0.000 2.369 262 S HA -0.201 4.268 4.470 -0.001 0.000 0.225 262 S C 1.154 175.762 174.600 0.013 0.000 1.043 262 S CA 1.723 59.931 58.200 0.013 0.000 1.074 262 S CB -0.012 63.194 63.200 0.011 0.000 0.962 262 S HN 0.445 nan 8.310 nan 0.000 0.433 263 D N 1.004 121.412 120.400 0.012 0.000 2.123 263 D HA -0.071 4.569 4.640 -0.001 0.000 0.196 263 D C 1.932 178.241 176.300 0.014 0.000 0.992 263 D CA 0.659 54.666 54.000 0.012 0.000 0.833 263 D CB -0.558 40.248 40.800 0.011 0.000 0.954 263 D HN 0.244 nan 8.370 nan 0.000 0.455 264 L N 0.588 121.822 121.223 0.017 0.000 2.017 264 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 264 L C 2.126 179.009 176.870 0.022 0.000 1.073 264 L CA 1.430 56.283 54.840 0.021 0.000 0.745 264 L CB -0.618 41.456 42.059 0.025 0.000 0.894 264 L HN 0.010 nan 8.230 nan 0.000 0.432 265 L N -1.198 120.037 121.223 0.021 0.000 2.046 265 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 265 L C 2.549 179.430 176.870 0.019 0.000 1.077 265 L CA 1.328 56.181 54.840 0.021 0.000 0.747 265 L CB -0.629 41.442 42.059 0.020 0.000 0.896 265 L HN 0.300 nan 8.230 nan 0.000 0.432 266 L N -0.876 120.356 121.223 0.016 0.000 2.083 266 L HA -0.186 4.154 4.340 -0.001 0.000 0.209 266 L C 2.587 179.465 176.870 0.014 0.000 1.083 266 L CA 1.395 56.244 54.840 0.014 0.000 0.752 266 L CB -0.825 41.241 42.059 0.012 0.000 0.899 266 L HN 0.280 nan 8.230 nan 0.000 0.433 267 T N -0.282 114.281 114.554 0.015 0.000 2.812 267 T HA -0.082 4.267 4.350 -0.001 0.000 0.264 267 T C 2.063 176.774 174.700 0.017 0.000 1.042 267 T CA 1.116 63.224 62.100 0.014 0.000 1.140 267 T CB -0.206 68.671 68.868 0.014 0.000 0.870 267 T HN 0.415 nan 8.240 nan 0.000 0.445 268 A N 1.527 124.359 122.820 0.021 0.000 1.908 268 A HA -0.005 4.314 4.320 -0.001 0.000 0.218 268 A C 2.171 179.768 177.584 0.022 0.000 1.181 268 A CA 1.222 53.274 52.037 0.024 0.000 0.627 268 A CB -0.956 18.061 19.000 0.029 0.000 0.818 268 A HN 0.495 nan 8.150 nan 0.000 0.445 269 L N -0.329 120.906 121.223 0.019 0.000 2.549 269 L HA -0.054 4.285 4.340 -0.001 0.000 0.229 269 L C 0.770 177.649 176.870 0.014 0.000 1.158 269 L CA 0.220 55.070 54.840 0.017 0.000 0.842 269 L CB -0.327 41.742 42.059 0.016 0.000 0.952 269 L HN 0.373 nan 8.230 nan 0.000 0.452 273 N N 1.358 120.070 118.700 0.020 0.000 2.336 273 N HA 0.064 4.803 4.740 -0.001 0.000 0.189 273 N C 0.203 175.730 175.510 0.028 0.000 1.113 273 N CA 0.192 53.257 53.050 0.024 0.000 0.858 273 N CB 0.436 38.939 38.487 0.026 0.000 0.970 273 N HN 0.052 nan 8.380 nan 0.000 0.471 274 V N 2.275 122.205 119.914 0.027 0.000 2.408 274 V HA 0.216 4.335 4.120 -0.001 0.000 0.267 274 V C 1.145 177.256 176.094 0.028 0.000 1.047 274 V CA -0.399 61.919 62.300 0.030 0.000 0.937 274 V CB 1.306 33.147 31.823 0.029 0.000 0.999 274 V HN 0.209 nan 8.190 nan 0.000 0.472 275 R N 2.266 122.785 120.500 0.032 0.000 2.307 275 R HA 0.313 4.652 4.340 -0.001 0.000 0.200 275 R C 0.102 176.424 176.300 0.036 0.000 0.893 275 R CA 0.309 56.427 56.100 0.031 0.000 1.042 275 R CB 0.634 30.953 30.300 0.033 0.000 1.059 275 R HN 0.641 nan 8.270 nan 0.000 0.530 276 C N 0.591 119.916 119.300 0.041 0.000 3.241 276 C HA 0.499 4.958 4.460 -0.001 0.000 0.348 276 C C -1.661 173.357 174.990 0.046 0.000 1.180 276 C CA -0.792 58.256 59.018 0.050 0.000 1.273 276 C CB 0.953 28.728 27.740 0.059 0.000 1.620 276 C HN 0.242 nan 8.230 nan 0.000 0.510 277 L N 5.165 126.418 121.223 0.050 0.000 2.333 277 L HA 0.634 4.974 4.340 -0.001 0.000 0.280 277 L C -0.574 176.320 176.870 0.039 0.000 1.004 277 L CA -0.506 54.359 54.840 0.041 0.000 0.820 277 L CB 1.573 43.655 42.059 0.038 0.000 1.247 277 L HN 0.552 nan 8.230 nan 0.000 0.416 278 I N 4.858 125.445 120.570 0.029 0.000 2.390 278 I HA 0.329 4.498 4.170 -0.001 0.000 0.283 278 I C -0.456 175.672 176.117 0.017 0.000 1.016 278 I CA -0.299 61.013 61.300 0.019 0.000 1.151 278 I CB 1.284 39.294 38.000 0.017 0.000 1.293 278 I HN 0.364 nan 8.210 nan 0.000 0.458 279 L N 6.356 127.587 121.223 0.012 0.000 2.275 279 L HA 0.468 4.807 4.340 -0.001 0.000 0.288 279 L C 0.707 177.581 176.870 0.008 0.000 1.046 279 L CA -0.492 54.355 54.840 0.012 0.000 0.805 279 L CB 1.331 43.397 42.059 0.012 0.000 1.193 279 L HN 0.591 nan 8.230 nan 0.000 0.426 280 T N -1.556 113.007 114.554 0.015 0.000 2.912 280 T HA 0.524 4.873 4.350 -0.001 0.000 0.280 280 T C 1.081 175.790 174.700 0.015 0.000 0.989 280 T CA 0.032 62.145 62.100 0.020 0.000 0.995 280 T CB 1.636 70.522 68.868 0.030 0.000 1.077 280 T HN 0.906 nan 8.240 nan 0.000 0.531 281 G N 1.314 110.125 108.800 0.020 0.000 2.203 281 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.263 281 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.263 281 G C 0.544 175.444 174.900 0.001 0.000 1.012 281 G CA 0.345 45.453 45.100 0.013 0.000 0.749 281 G HN 1.156 nan 8.290 nan 0.000 0.512 282 N N -1.914 116.781 118.700 -0.008 0.000 2.681 282 N HA -0.178 4.562 4.740 -0.001 0.000 0.250 282 N C 0.516 176.022 175.510 -0.006 0.000 1.133 282 N CA 1.518 54.559 53.050 -0.015 0.000 0.732 282 N CB -1.093 37.382 38.487 -0.019 0.000 1.107 282 N HN 0.691 nan 8.380 nan 0.000 0.559 283 L N 1.444 122.667 121.223 -0.001 0.000 2.342 283 L HA 0.133 4.472 4.340 -0.001 0.000 0.285 283 L C 0.843 177.715 176.870 0.004 0.000 1.095 283 L CA 0.096 54.938 54.840 0.003 0.000 0.843 283 L CB 0.356 42.419 42.059 0.006 0.000 1.201 283 L HN -0.057 nan 8.230 nan 0.000 0.445 284 E N 5.933 126.134 120.200 0.003 0.000 2.290 284 E HA 0.164 4.513 4.350 -0.001 0.000 0.277 284 E C -1.959 174.645 176.600 0.008 0.000 1.035 284 E CA -1.635 54.768 56.400 0.005 0.000 0.873 284 E CB 0.565 30.268 29.700 0.004 0.000 1.029 284 E HN 0.371 nan 8.360 nan 0.000 0.419 285 P HA -0.005 nan 4.420 nan 0.000 0.274 285 P C -0.090 177.216 177.300 0.010 0.000 1.256 285 P CA -0.404 62.703 63.100 0.011 0.000 0.795 285 P CB 0.600 32.308 31.700 0.014 0.000 1.038 286 V N -1.717 118.203 119.914 0.010 0.000 3.185 286 V HA 0.050 4.169 4.120 -0.001 0.000 0.305 286 V C 1.904 178.004 176.094 0.009 0.000 1.090 286 V CA -0.177 62.128 62.300 0.009 0.000 1.107 286 V CB -0.208 31.620 31.823 0.008 0.000 1.061 286 V HN 0.532 nan 8.190 nan 0.000 0.480 287 Q N 1.457 121.262 119.800 0.008 0.000 2.112 287 Q HA -0.167 4.172 4.340 -0.001 0.000 0.206 287 Q C 1.592 177.597 176.000 0.008 0.000 0.987 287 Q CA 2.063 57.871 55.803 0.008 0.000 0.858 287 Q CB -0.485 28.257 28.738 0.006 0.000 0.905 287 Q HN 0.796 nan 8.270 nan 0.000 0.420 288 L N -0.480 120.748 121.223 0.008 0.000 2.043 288 L HA -0.189 4.151 4.340 -0.001 0.000 0.212 288 L C 2.248 179.123 176.870 0.009 0.000 1.075 288 L CA 1.517 56.361 54.840 0.008 0.000 0.752 288 L CB -1.070 40.993 42.059 0.007 0.000 0.891 288 L HN 0.221 nan 8.230 nan 0.000 0.432 289 V N -0.216 119.704 119.914 0.011 0.000 2.358 289 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 289 V C 2.607 178.709 176.094 0.014 0.000 1.047 289 V CA 1.281 63.589 62.300 0.013 0.000 1.035 289 V CB -0.319 31.512 31.823 0.015 0.000 0.658 289 V HN 0.345 nan 8.190 nan 0.000 0.452 290 L N -0.401 120.830 121.223 0.014 0.000 2.046 290 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 290 L C 2.646 179.523 176.870 0.011 0.000 1.077 290 L CA 1.960 56.808 54.840 0.014 0.000 0.747 290 L CB -1.039 41.028 42.059 0.014 0.000 0.896 290 L HN 0.345 nan 8.230 nan 0.000 0.432 291 T N -0.641 113.918 114.554 0.008 0.000 2.708 291 T HA -0.216 4.133 4.350 -0.001 0.000 0.266 291 T C 1.931 176.635 174.700 0.006 0.000 1.037 291 T CA 1.587 63.690 62.100 0.006 0.000 1.146 291 T CB -0.111 68.760 68.868 0.005 0.000 0.865 291 T HN 0.071 nan 8.240 nan 0.000 0.435 292 K N 1.860 122.265 120.400 0.007 0.000 2.057 292 K HA 0.131 4.450 4.320 -0.001 0.000 0.207 292 K C 2.216 178.821 176.600 0.008 0.000 1.049 292 K CA 1.456 57.747 56.287 0.007 0.000 0.931 292 K CB -0.809 31.696 32.500 0.009 0.000 0.714 292 K HN 0.245 nan 8.250 nan 0.000 0.440 293 A N 0.459 123.285 122.820 0.010 0.000 1.933 293 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 293 A C 2.136 179.723 177.584 0.005 0.000 1.175 293 A CA 1.929 53.973 52.037 0.012 0.000 0.628 293 A CB -0.669 18.342 19.000 0.018 0.000 0.814 293 A HN 0.527 nan 8.150 nan 0.000 0.444 294 E N 0.468 120.670 120.200 0.003 0.000 2.051 294 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 294 E C 1.834 178.431 176.600 -0.005 0.000 0.991 294 E CA 1.836 58.234 56.400 -0.003 0.000 0.799 294 E CB -0.296 29.403 29.700 -0.002 0.000 0.748 294 E HN 0.709 nan 8.360 nan 0.000 0.449 295 E N -0.253 119.946 120.200 -0.001 0.000 2.051 295 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 295 E C 2.200 178.799 176.600 -0.002 0.000 0.991 295 E CA 0.874 57.273 56.400 -0.002 0.000 0.799 295 E CB -0.070 29.631 29.700 0.001 0.000 0.748 295 E HN 0.125 nan 8.360 nan 0.000 0.449 296 R N -0.382 120.118 120.500 0.000 0.000 2.235 296 R HA -0.017 4.322 4.340 -0.001 0.000 0.213 296 R C 1.214 177.513 176.300 -0.002 0.000 1.059 296 R CA 0.859 56.960 56.100 0.001 0.000 0.997 296 R CB -0.064 30.239 30.300 0.006 0.000 0.884 296 R HN 0.353 nan 8.270 nan 0.000 0.462 297 G N 1.003 109.800 108.800 -0.006 0.000 2.198 297 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.257 297 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.257 297 G C -0.094 174.799 174.900 -0.010 0.000 1.042 297 G CA 0.217 45.309 45.100 -0.013 0.000 0.791 297 G HN 0.155 nan 8.290 nan 0.000 0.502 298 V N 2.584 122.498 119.914 -0.001 0.000 2.350 298 V HA 0.443 4.562 4.120 -0.001 0.000 0.276 298 V C -1.149 174.954 176.094 0.015 0.000 1.028 298 V CA -1.547 60.758 62.300 0.009 0.000 0.860 298 V CB 1.631 33.465 31.823 0.018 0.000 0.990 298 V HN 0.278 nan 8.190 nan 0.000 0.453 299 P HA 0.154 nan 4.420 nan 0.000 0.269 299 P C -0.840 176.520 177.300 0.099 0.000 1.209 299 P CA 0.037 63.166 63.100 0.048 0.000 0.776 299 P CB 1.306 33.041 31.700 0.059 0.000 0.876 300 V N 4.864 124.859 119.914 0.136 0.000 2.443 300 V HA 0.340 4.460 4.120 -0.001 0.000 0.293 300 V C 0.426 176.606 176.094 0.144 0.000 1.021 300 V CA -0.503 61.864 62.300 0.113 0.000 0.848 300 V CB 1.339 33.205 31.823 0.072 0.000 0.998 300 V HN 0.404 nan 8.190 nan 0.000 0.424 301 I N 5.595 126.214 120.570 0.082 0.000 2.336 301 I HA 0.414 4.583 4.170 -0.001 0.000 0.292 301 I C -0.620 175.484 176.117 -0.022 0.000 0.991 301 I CA -0.645 60.651 61.300 -0.007 0.000 1.227 301 I CB 1.751 39.715 38.000 -0.060 0.000 1.366 301 I HN 0.402 nan 8.210 nan 0.000 0.466 302 L N 6.669 127.865 121.223 -0.046 0.000 2.296 302 L HA 0.561 4.900 4.340 -0.001 0.000 0.286 302 L C -0.186 176.642 176.870 -0.070 0.000 1.023 302 L CA 0.326 55.143 54.840 -0.039 0.000 0.812 302 L CB 1.668 43.711 42.059 -0.027 0.000 1.223 302 L HN 0.578 nan 8.230 nan 0.000 0.421 303 T N 2.411 116.931 114.554 -0.057 0.000 2.863 303 T HA 0.539 4.888 4.350 -0.001 0.000 0.285 303 T C 0.955 175.605 174.700 -0.083 0.000 1.009 303 T CA -0.012 62.032 62.100 -0.092 0.000 0.989 303 T CB 1.480 70.315 68.868 -0.055 0.000 1.004 303 T HN 0.743 nan 8.240 nan 0.000 0.455 304 G N 1.455 110.163 108.800 -0.152 0.000 2.572 304 G HA2 0.064 4.023 3.960 -0.001 0.000 0.216 304 G HA3 0.064 4.023 3.960 -0.001 0.000 0.216 304 G C 0.494 175.372 174.900 -0.036 0.000 1.133 304 G CA 0.251 45.289 45.100 -0.103 0.000 0.791 304 G HN 0.860 nan 8.290 nan 0.000 0.538 305 H N 1.343 120.401 119.070 -0.020 0.000 2.852 305 H HA 0.142 4.697 4.556 -0.001 0.000 0.362 305 H C 0.267 175.587 175.328 -0.014 0.000 1.122 305 H CA -0.162 55.876 56.048 -0.017 0.000 1.419 305 H CB 0.862 30.612 29.762 -0.020 0.000 1.401 305 H HN 0.359 nan 8.280 nan 0.000 0.609 306 D N 1.365 121.841 120.400 0.128 0.000 2.383 306 D HA -0.023 4.617 4.640 -0.001 0.000 0.248 306 D C 0.657 176.981 176.300 0.039 0.000 1.170 306 D CA -0.445 53.589 54.000 0.057 0.000 0.977 306 D CB 0.866 41.684 40.800 0.031 0.000 1.120 306 D HN 0.497 nan 8.370 nan 0.000 0.481 307 T N 0.237 114.804 114.554 0.021 0.000 2.699 307 T HA -0.175 4.174 4.350 -0.001 0.000 0.268 307 T C 1.620 176.315 174.700 -0.008 0.000 1.036 307 T CA 0.560 62.666 62.100 0.009 0.000 1.147 307 T CB -0.177 68.694 68.868 0.006 0.000 0.862 307 T HN 0.324 nan 8.240 nan 0.000 0.446 308 L N 1.197 122.410 121.223 -0.015 0.000 2.017 308 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 308 L C 2.421 179.256 176.870 -0.059 0.000 1.073 308 L CA 2.034 56.856 54.840 -0.031 0.000 0.745 308 L CB -1.629 40.414 42.059 -0.026 0.000 0.894 308 L HN 0.295 nan 8.230 nan 0.000 0.432 309 T N 0.367 114.870 114.554 -0.084 0.000 2.821 309 T HA -0.073 4.276 4.350 -0.001 0.000 0.267 309 T C 1.958 176.522 174.700 -0.226 0.000 1.046 309 T CA 1.157 63.143 62.100 -0.191 0.000 1.139 309 T CB -0.264 68.437 68.868 -0.279 0.000 0.871 309 T HN 0.496 nan 8.240 nan 0.000 0.454 310 A N 1.143 123.902 122.820 -0.102 0.000 1.908 310 A HA -0.067 4.252 4.320 -0.001 0.000 0.218 310 A C 2.580 180.142 177.584 -0.036 0.000 1.181 310 A CA 1.418 53.441 52.037 -0.023 0.000 0.627 310 A CB -1.069 17.957 19.000 0.044 0.000 0.818 310 A HN 0.352 nan 8.150 nan 0.000 0.445 311 V N -0.069 119.822 119.914 -0.038 0.000 2.295 311 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 311 V C 2.804 178.875 176.094 -0.039 0.000 1.049 311 V CA 2.312 64.594 62.300 -0.031 0.000 1.024 311 V CB -0.922 30.882 31.823 -0.032 0.000 0.648 311 V HN 0.576 nan 8.190 nan 0.000 0.447 312 S N -0.191 115.472 115.700 -0.061 0.000 2.359 312 S HA -0.231 4.238 4.470 -0.001 0.000 0.223 312 S C 2.133 176.699 174.600 -0.057 0.000 1.039 312 S CA 1.456 59.619 58.200 -0.061 0.000 1.042 312 S CB -0.380 62.768 63.200 -0.086 0.000 0.915 312 S HN 0.445 nan 8.310 nan 0.000 0.439 313 R N 1.062 121.512 120.500 -0.083 0.000 2.091 313 R HA 0.021 4.360 4.340 -0.001 0.000 0.238 313 R C 2.291 178.575 176.300 -0.027 0.000 1.136 313 R CA 1.024 57.089 56.100 -0.058 0.000 0.959 313 R CB -1.259 29.005 30.300 -0.061 0.000 0.856 313 R HN 0.428 nan 8.270 nan 0.000 0.437 314 L N 0.724 121.936 121.223 -0.018 0.000 2.093 314 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 314 L C 2.292 179.172 176.870 0.016 0.000 1.085 314 L CA 1.247 56.085 54.840 -0.004 0.000 0.755 314 L CB -0.385 41.678 42.059 0.006 0.000 0.904 314 L HN 0.225 nan 8.230 nan 0.000 0.435 315 E N -0.245 119.965 120.200 0.017 0.000 2.153 315 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 315 E C 1.957 178.583 176.600 0.043 0.000 0.988 315 E CA 1.211 57.635 56.400 0.040 0.000 0.811 315 E CB -0.048 29.661 29.700 0.016 0.000 0.746 315 E HN 0.338 nan 8.360 nan 0.000 0.466 316 S N -0.121 115.587 115.700 0.012 0.000 2.653 316 S HA -0.028 4.441 4.470 -0.001 0.000 0.233 316 S C 1.154 175.754 174.600 -0.000 0.000 0.970 316 S CA 0.874 59.077 58.200 0.006 0.000 0.947 316 S CB 0.284 63.478 63.200 -0.011 0.000 0.771 316 S HN 0.327 nan 8.310 nan 0.000 0.538 317 V N -1.445 118.470 119.914 0.002 0.000 3.199 317 V HA 0.629 4.748 4.120 -0.001 0.000 0.331 317 V C 0.304 176.360 176.094 -0.063 0.000 1.446 317 V CA -0.184 62.067 62.300 -0.082 0.000 1.120 317 V CB -0.159 31.576 31.823 -0.147 0.000 1.051 317 V HN 0.440 nan 8.190 nan 0.000 0.495 318 F N -1.717 118.227 119.950 -0.009 0.000 1.962 318 F HA 0.335 4.862 4.527 -0.001 0.000 0.240 318 F C 1.514 177.307 175.800 -0.013 0.000 1.306 318 F CA 0.077 58.072 58.000 -0.009 0.000 1.097 318 F CB 0.160 39.156 39.000 -0.008 0.000 2.183 318 F HN 0.470 nan 8.300 nan 0.000 0.100 319 G N 0.931 109.847 108.800 0.194 0.000 2.792 319 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.201 319 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.201 319 G C 0.767 175.661 174.900 -0.009 0.000 1.322 319 G CA 0.349 45.484 45.100 0.060 0.000 0.910 319 G HN 0.570 nan 8.290 nan 0.000 0.535 320 R N 0.370 120.824 120.500 -0.076 0.000 2.189 320 R HA 0.366 4.706 4.340 -0.001 0.000 0.218 320 R C 2.160 178.380 176.300 -0.133 0.000 1.074 320 R CA 2.251 58.280 56.100 -0.118 0.000 0.991 320 R CB -0.922 29.273 30.300 -0.174 0.000 0.883 320 R HN 0.689 nan 8.270 nan 0.000 0.457 321 T N 0.523 114.984 114.554 -0.156 0.000 3.169 321 T HA 0.102 4.451 4.350 -0.001 0.000 0.250 321 T C 0.639 175.351 174.700 0.019 0.000 1.111 321 T CA -0.251 61.800 62.100 -0.082 0.000 1.010 321 T CB -0.001 68.837 68.868 -0.049 0.000 0.984 321 T HN -0.018 nan 8.240 nan 0.000 0.537 322 R N 1.454 121.954 120.500 0.000 0.000 2.278 322 R HA 0.633 4.972 4.340 -0.001 0.000 0.322 322 R C -0.578 175.683 176.300 -0.066 0.000 1.058 322 R CA -0.180 55.912 56.100 -0.013 0.000 0.991 322 R CB -0.695 29.606 30.300 0.001 0.000 1.140 322 R HN 0.319 nan 8.270 nan 0.000 0.518 323 I N 0.692 121.205 120.570 -0.096 0.000 3.775 323 I HA 0.871 5.040 4.170 -0.001 0.000 0.272 323 I C 1.018 176.908 176.117 -0.378 0.000 1.292 323 I CA 0.054 61.246 61.300 -0.180 0.000 1.050 323 I CB 0.189 38.125 38.000 -0.106 0.000 1.422 323 I HN 1.047 nan 8.210 nan 0.000 0.561 324 R N -0.666 119.320 120.500 -0.857 0.000 4.027 324 R HA 0.468 4.807 4.340 -0.001 0.000 0.399 324 R C 1.994 177.827 176.300 -0.780 0.000 0.241 324 R CA 1.045 56.172 56.100 -1.621 0.000 1.278 324 R CB -2.488 27.362 30.300 -0.751 0.000 1.114 324 R HN 3.493 nan 8.270 nan 0.000 0.507 325 G N 0.000 108.536 108.800 -0.440 0.000 5.446 325 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 325 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 325 G CA 0.000 45.006 45.100 -0.156 0.000 0.502 325 G HN 0.000 nan 8.290 nan 0.000 0.925