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 2kg1_1_A DATA FIRST_RESID 277 DATA SEQUENCE GDSEFTVQST TGHCVHMRGL PYKATENDIY NFFSPLNPVR VHIEIGPDGR DATA SEQUENCE VTGEADVEFA THEEAVAAMS KDRANMQHRY IELFLNSTTG ASNGAYSSQV DATA SEQUENCE MQGMG 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 277 G HA2 0.000 nan 3.960 nan 0.000 0.244 277 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 277 G C 0.000 174.894 174.900 -0.009 0.000 0.946 277 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 278 D N 0.125 120.512 120.400 -0.021 0.000 2.643 278 D HA 0.712 5.342 4.640 -0.016 0.000 0.283 278 D C -0.932 175.329 176.300 -0.065 0.000 1.242 278 D CA -0.711 53.271 54.000 -0.030 0.000 0.863 278 D CB 2.251 43.032 40.800 -0.031 0.000 1.382 278 D HN 0.538 8.893 8.370 -0.026 0.000 0.444 279 S N -1.408 114.232 115.700 -0.100 0.000 2.672 279 S HA 0.337 4.674 4.470 -0.221 0.000 0.271 279 S C -2.314 172.114 174.600 -0.288 0.000 1.171 279 S CA -0.371 57.693 58.200 -0.226 0.000 0.817 279 S CB 2.284 65.323 63.200 -0.268 0.000 1.150 279 S HN 0.319 8.587 8.310 -0.070 0.000 0.478 280 E N 0.675 120.554 120.200 -0.534 0.000 2.392 280 E HA 0.447 4.661 4.350 -0.226 0.000 0.279 280 E C -2.069 174.109 176.600 -0.703 0.000 0.964 280 E CA -0.447 55.708 56.400 -0.408 0.000 0.777 280 E CB 1.756 31.335 29.700 -0.202 0.000 1.249 280 E HN 0.180 8.096 8.360 -0.740 0.000 0.449 281 F N 0.200 120.153 119.950 0.006 0.000 2.692 281 F HA 0.206 4.735 4.527 0.003 0.000 0.320 281 F C -1.395 174.410 175.800 0.010 0.000 1.123 281 F CA -0.597 57.406 58.000 0.005 0.000 0.961 281 F CB 2.855 41.858 39.000 0.004 0.000 1.383 281 F HN -0.282 8.051 8.300 0.055 0.000 0.483 282 T N -2.815 111.886 114.554 0.245 0.000 2.778 282 T HA 0.245 4.670 4.350 0.124 0.000 0.293 282 T C -1.668 173.092 174.700 0.099 0.000 1.144 282 T CA -1.129 61.051 62.100 0.134 0.000 1.010 282 T CB 2.107 71.029 68.868 0.091 0.000 1.325 282 T HN -0.030 8.396 8.240 0.310 0.000 0.515 283 V N 0.199 120.157 119.914 0.072 0.000 2.760 283 V HA 0.235 4.356 4.120 0.003 0.000 0.309 283 V C -1.186 174.927 176.094 0.032 0.000 1.077 283 V CA -0.216 62.104 62.300 0.034 0.000 0.910 283 V CB 3.277 35.123 31.823 0.039 0.000 1.008 283 V HN 0.210 8.448 8.190 0.080 0.000 0.424 284 Q N 1.390 121.189 119.800 -0.002 0.000 1.936 284 Q HA 0.267 4.617 4.340 0.017 0.000 0.196 284 Q C -0.928 175.053 176.000 -0.032 0.000 0.792 284 Q CA 0.222 56.024 55.803 -0.001 0.000 0.972 284 Q CB 0.716 29.457 28.738 0.005 0.000 1.235 284 Q HN 0.272 8.524 8.270 -0.029 0.000 0.419 285 S N -2.173 113.486 115.700 -0.067 0.000 2.960 285 S HA 0.359 4.776 4.470 -0.088 0.000 0.256 285 S C -0.198 174.322 174.600 -0.135 0.000 1.017 285 S CA -0.470 57.669 58.200 -0.103 0.000 1.144 285 S CB 1.453 64.579 63.200 -0.124 0.000 1.109 285 S HN -0.328 7.936 8.310 -0.077 0.000 0.638 286 T N 1.382 115.851 114.554 -0.141 0.000 3.046 286 T HA 0.093 4.347 4.350 -0.160 0.000 0.270 286 T C -0.721 173.928 174.700 -0.085 0.000 0.920 286 T CA 0.174 62.150 62.100 -0.207 0.000 0.874 286 T CB 0.828 69.426 68.868 -0.451 0.000 1.214 286 T HN -0.394 7.784 8.240 -0.103 0.000 0.536 287 T N 1.595 116.171 114.554 0.036 0.000 4.578 287 T HA -0.064 4.492 4.350 0.344 0.000 0.236 287 T C 0.049 174.816 174.700 0.112 0.000 1.038 287 T CA -0.158 62.044 62.100 0.170 0.000 1.067 287 T CB -1.104 67.852 68.868 0.146 0.000 1.390 287 T HN -0.301 7.939 8.240 0.000 0.000 1.076 288 G N 1.194 110.050 108.800 0.094 0.000 2.342 288 G HA2 0.152 4.200 3.960 0.146 0.000 0.297 288 G HA3 0.152 4.189 3.960 0.127 0.000 0.297 288 G C -2.169 172.755 174.900 0.039 0.000 1.313 288 G CA -0.119 45.044 45.100 0.106 0.000 0.830 288 G HN -0.192 8.107 8.290 0.101 0.052 0.506 289 H N -0.807 118.331 119.070 0.113 0.000 2.505 289 H HA 0.290 4.926 4.556 0.134 0.000 0.355 289 H C -0.598 174.823 175.328 0.155 0.000 1.179 289 H CA 0.739 56.876 56.048 0.148 0.000 1.343 289 H CB 2.459 32.333 29.762 0.187 0.000 1.501 289 H HN -0.374 8.204 8.280 0.496 0.000 0.569 290 C N -4.065 115.392 119.300 0.261 0.000 3.332 290 C HA 0.301 4.948 4.460 0.194 -0.071 0.329 290 C C -2.445 172.659 174.990 0.190 0.000 1.434 290 C CA -2.023 57.110 59.018 0.192 0.000 1.314 290 C CB 3.535 31.334 27.740 0.097 0.000 1.664 290 C HN -0.003 8.373 8.230 0.243 0.000 0.457 291 V N -3.310 116.697 119.914 0.155 0.000 3.178 291 V HA 0.271 4.436 4.120 -0.052 -0.076 0.302 291 V C -1.739 174.448 176.094 0.156 0.000 1.262 291 V CA -1.189 61.188 62.300 0.128 0.000 1.030 291 V CB 4.151 36.222 31.823 0.412 0.000 1.074 291 V HN 0.117 8.389 8.190 0.138 0.000 0.438 292 H N 1.395 120.628 119.070 0.273 0.000 2.595 292 H HA 0.469 5.133 4.556 0.181 0.000 0.346 292 H C -1.737 173.742 175.328 0.252 0.000 1.181 292 H CA -1.510 54.668 56.048 0.217 0.000 1.242 292 H CB 3.061 32.920 29.762 0.161 0.000 1.652 292 H HN 0.006 8.349 8.280 0.104 0.000 0.548 293 M N -1.073 118.718 119.600 0.319 0.000 2.465 293 M HA 0.632 5.410 4.480 0.218 -0.167 0.284 293 M C -2.289 174.065 176.300 0.091 0.000 1.212 293 M CA -0.074 55.357 55.300 0.219 0.000 0.910 293 M CB 4.038 36.800 32.600 0.270 0.000 1.725 293 M HN -0.115 8.339 8.290 0.273 0.000 0.477 294 R N 0.669 121.174 120.500 0.009 0.000 2.909 294 R HA 0.329 4.604 4.340 -0.108 0.000 0.262 294 R C -0.680 175.499 176.300 -0.202 0.000 1.095 294 R CA -1.018 55.024 56.100 -0.096 0.000 0.965 294 R CB 3.241 33.492 30.300 -0.082 0.000 1.300 294 R HN 0.880 9.051 8.270 0.017 0.109 0.442 295 G N -1.749 106.877 108.800 -0.289 0.000 2.304 295 G HA2 -0.435 3.287 3.960 -0.397 0.000 0.252 295 G HA3 -0.435 3.271 3.960 -0.423 0.000 0.252 295 G C -0.947 173.723 174.900 -0.384 0.000 1.014 295 G CA 0.258 45.130 45.100 -0.381 0.000 0.619 295 G HN 0.362 8.490 8.290 -0.270 0.000 0.525 296 L N 1.679 122.698 121.223 -0.340 0.000 2.700 296 L HA -0.101 4.031 4.340 -0.347 0.000 0.272 296 L C -1.966 174.681 176.870 -0.372 0.000 1.176 296 L CA -0.907 53.737 54.840 -0.327 0.000 0.961 296 L CB 0.329 42.244 42.059 -0.239 0.000 1.249 296 L HN -0.109 7.826 8.230 -0.282 0.126 0.487 297 P HA -0.084 4.180 4.420 -0.259 0.000 0.264 297 P C -0.233 176.957 177.300 -0.184 0.000 1.179 297 P CA 0.019 62.990 63.100 -0.214 0.000 0.763 297 P CB 0.771 32.466 31.700 -0.008 0.000 0.806 298 Y N -0.248 120.045 120.300 -0.012 0.000 2.572 298 Y HA -0.209 4.325 4.550 -0.027 0.000 0.340 298 Y C -0.137 175.760 175.900 -0.005 0.000 1.224 298 Y CA 1.488 59.580 58.100 -0.013 0.000 1.260 298 Y CB -0.987 37.467 38.460 -0.009 0.000 1.078 298 Y HN 0.462 8.746 8.280 0.007 0.000 0.491 299 K N -5.536 114.922 120.400 0.097 0.000 2.625 299 K HA 0.196 4.552 4.320 0.061 0.000 0.190 299 K C -1.045 175.570 176.600 0.025 0.000 1.174 299 K CA -0.248 56.078 56.287 0.064 0.000 1.103 299 K CB -0.273 32.268 32.500 0.069 0.000 0.900 299 K HN -0.406 7.711 8.250 0.048 0.162 0.540 300 A N 0.763 123.580 122.820 -0.006 0.000 2.524 300 A HA 0.364 4.671 4.320 -0.021 0.000 0.286 300 A C -2.167 175.390 177.584 -0.043 0.000 1.203 300 A CA -0.657 51.361 52.037 -0.033 0.000 0.736 300 A CB 2.548 21.512 19.000 -0.061 0.000 1.322 300 A HN -0.421 7.718 8.150 -0.017 0.000 0.424 301 T N -3.586 110.939 114.554 -0.047 0.000 2.754 301 T HA 0.318 4.650 4.350 -0.031 0.000 0.296 301 T C 0.397 175.082 174.700 -0.026 0.000 1.205 301 T CA -1.307 60.775 62.100 -0.029 0.000 1.009 301 T CB 2.763 71.627 68.868 -0.007 0.000 1.368 301 T HN -0.366 7.841 8.240 -0.056 0.000 0.509 302 E N 0.706 120.920 120.200 0.023 0.000 2.209 302 E HA -0.474 3.934 4.350 0.097 0.000 0.196 302 E C 0.921 177.511 176.600 -0.017 0.000 0.993 302 E CA 3.408 59.861 56.400 0.089 0.000 0.819 302 E CB -0.759 29.047 29.700 0.177 0.000 0.745 302 E HN 0.508 8.886 8.360 0.030 0.000 0.477 303 N N -3.084 115.575 118.700 -0.068 0.000 2.519 303 N HA -0.234 4.259 4.740 -0.411 0.000 0.186 303 N C 0.990 176.247 175.510 -0.421 0.000 1.062 303 N CA 1.937 54.831 53.050 -0.261 0.000 0.910 303 N CB -0.449 37.998 38.487 -0.068 0.000 0.958 303 N HN -0.039 8.308 8.380 -0.001 0.032 0.445 304 D N -2.464 117.786 120.400 -0.251 0.000 2.454 304 D HA 0.138 4.662 4.640 -0.193 0.000 0.214 304 D C 0.481 176.752 176.300 -0.048 0.000 1.088 304 D CA -0.270 53.628 54.000 -0.169 0.000 0.855 304 D CB 1.108 41.838 40.800 -0.117 0.000 1.025 304 D HN -0.267 7.841 8.370 -0.160 0.167 0.502 305 I N 0.410 120.980 120.570 0.001 0.000 2.113 305 I HA -0.521 3.874 4.170 0.376 0.000 0.238 305 I C 1.061 177.448 176.117 0.450 0.000 1.070 305 I CA 4.102 65.577 61.300 0.292 0.000 1.332 305 I CB 0.377 38.545 38.000 0.280 0.000 1.044 305 I HN -0.825 7.233 8.210 -0.061 0.116 0.402 306 Y N -5.903 114.565 120.300 0.281 0.000 2.619 306 Y HA -0.201 4.503 4.550 0.257 0.000 0.308 306 Y C 0.018 176.037 175.900 0.197 0.000 1.192 306 Y CA -0.639 57.588 58.100 0.212 0.000 1.319 306 Y CB -1.849 36.666 38.460 0.091 0.000 1.030 306 Y HN -0.379 7.936 8.280 0.058 0.000 0.517 307 N N -0.514 118.205 118.700 0.031 0.000 2.181 307 N HA -0.011 4.786 4.740 0.095 0.000 0.207 307 N C -0.615 174.998 175.510 0.172 0.000 1.182 307 N CA 0.086 53.160 53.050 0.039 0.000 0.893 307 N CB 0.947 39.344 38.487 -0.150 0.000 1.032 307 N HN -0.760 7.395 8.380 0.026 0.241 0.513 308 F N -2.202 117.777 119.950 0.048 0.000 2.740 308 F HA 0.215 4.755 4.527 0.022 0.000 0.304 308 F C -0.189 175.663 175.800 0.086 0.000 1.098 308 F CA -0.176 57.844 58.000 0.034 0.000 1.258 308 F CB 1.115 40.098 39.000 -0.028 0.000 1.061 308 F HN -0.472 8.015 8.300 0.499 0.112 0.598 309 F N 0.613 120.198 119.950 -0.608 0.000 2.075 309 F HA -0.371 3.412 4.527 -1.241 0.000 0.297 309 F C -0.446 175.150 175.800 -0.340 0.000 1.113 309 F CA 4.399 62.003 58.000 -0.660 0.000 1.218 309 F CB 1.063 39.983 39.000 -0.133 0.000 0.984 309 F HN -0.656 7.780 8.300 0.227 0.000 0.472 310 S N -9.031 106.737 115.700 0.112 0.000 2.645 310 S HA 0.179 4.654 4.470 0.009 0.000 0.268 310 S C -1.865 172.785 174.600 0.083 0.000 1.110 310 S CA -1.608 56.629 58.200 0.061 0.000 0.823 310 S CB 0.595 63.831 63.200 0.060 0.000 1.091 310 S HN -0.872 7.543 8.310 0.176 0.000 0.466 311 P HA 0.062 4.531 4.420 0.081 0.000 0.239 311 P C -0.944 176.400 177.300 0.073 0.000 1.184 311 P CA 0.291 63.429 63.100 0.064 0.000 0.760 311 P CB -0.157 31.565 31.700 0.037 0.000 0.884 312 L N -0.968 120.300 121.223 0.075 0.000 2.473 312 L HA -0.234 4.133 4.340 0.044 0.000 0.280 312 L C 0.400 177.320 176.870 0.085 0.000 1.266 312 L CA 0.706 55.589 54.840 0.071 0.000 0.824 312 L CB 0.093 42.205 42.059 0.088 0.000 1.091 312 L HN -0.739 7.447 8.230 0.072 0.087 0.534 313 N N 1.145 119.867 118.700 0.035 0.000 2.399 313 N HA 0.083 4.815 4.740 -0.014 0.000 0.250 313 N C -1.271 174.170 175.510 -0.116 0.000 1.272 313 N CA -0.671 52.363 53.050 -0.026 0.000 0.928 313 N CB -0.478 37.986 38.487 -0.039 0.000 1.158 313 N HN 0.312 8.711 8.380 0.031 0.000 0.463 314 P HA 0.033 4.001 4.420 -0.753 0.000 0.255 314 P C -0.407 176.659 177.300 -0.390 0.000 1.357 314 P CA 0.592 63.272 63.100 -0.699 0.000 0.839 314 P CB -0.295 30.666 31.700 -1.232 0.000 1.356 315 V N -4.225 115.549 119.914 -0.233 0.000 3.504 315 V HA -0.257 3.769 4.120 -0.157 0.000 0.273 315 V C -0.510 175.453 176.094 -0.218 0.000 1.228 315 V CA 0.291 62.486 62.300 -0.175 0.000 1.189 315 V CB -1.391 30.366 31.823 -0.110 0.000 0.881 315 V HN -0.192 7.767 8.190 -0.189 0.118 0.529 316 R N -3.049 117.295 120.500 -0.259 0.000 2.579 316 R HA 0.212 4.379 4.340 -0.411 -0.074 0.386 316 R C -1.402 174.776 176.300 -0.204 0.000 1.065 316 R CA -1.229 54.644 56.100 -0.378 0.000 1.143 316 R CB 0.527 30.422 30.300 -0.674 0.000 1.357 316 R HN -0.411 7.575 8.270 -0.247 0.135 0.644 317 V N -4.982 114.893 119.914 -0.064 0.000 2.789 317 V HA 0.460 4.629 4.120 0.081 0.000 0.311 317 V C -1.891 174.286 176.094 0.138 0.000 1.073 317 V CA -1.819 60.525 62.300 0.073 0.000 0.921 317 V CB 2.397 34.331 31.823 0.186 0.000 1.009 317 V HN -0.491 7.648 8.190 -0.085 0.000 0.426 318 H N 4.924 124.009 119.070 0.024 0.000 3.014 318 H HA 0.218 4.783 4.556 0.016 0.000 0.337 318 H C -2.476 172.871 175.328 0.032 0.000 1.320 318 H CA -0.602 55.457 56.048 0.019 0.000 1.128 318 H CB 4.160 33.923 29.762 0.001 0.000 1.862 318 H HN 0.111 8.490 8.280 0.165 0.000 0.536 319 I N 0.876 121.025 120.570 -0.702 0.000 2.607 319 I HA 0.377 4.545 4.170 -0.221 -0.131 0.290 319 I C -1.948 173.870 176.117 -0.498 0.000 1.129 319 I CA -0.837 60.221 61.300 -0.404 0.000 1.042 319 I CB 2.931 40.806 38.000 -0.208 0.000 1.242 319 I HN 0.190 7.482 8.210 -1.529 0.000 0.421 320 E N 5.692 125.751 120.200 -0.234 0.000 2.416 320 E HA 0.280 4.556 4.350 -0.123 0.000 0.280 320 E C -2.458 174.112 176.600 -0.050 0.000 1.055 320 E CA -0.899 55.424 56.400 -0.128 0.000 0.825 320 E CB 4.267 33.928 29.700 -0.065 0.000 1.312 320 E HN 0.660 8.808 8.360 -0.154 0.119 0.452 321 I N -1.299 119.261 120.570 -0.017 0.000 4.886 321 I HA 0.115 4.284 4.170 -0.001 0.000 0.312 321 I C -0.752 175.367 176.117 0.004 0.000 1.161 321 I CA 0.325 61.628 61.300 0.005 0.000 1.393 321 I CB 2.083 40.109 38.000 0.043 0.000 1.647 321 I HN 0.365 8.564 8.210 -0.018 0.000 0.496 322 G N -0.673 108.129 108.800 0.003 0.000 2.352 322 G HA2 0.009 3.970 3.960 0.001 0.000 0.302 322 G HA3 0.009 3.969 3.960 0.000 0.000 0.302 322 G C -2.270 172.630 174.900 0.001 0.000 1.370 322 G CA -0.047 45.054 45.100 0.001 0.000 0.918 322 G HN -0.724 7.568 8.290 0.002 0.000 0.610 323 P HA 0.107 4.526 4.420 -0.002 0.000 0.242 323 P C -1.501 175.796 177.300 -0.005 0.000 1.197 323 P CA 0.413 63.511 63.100 -0.003 0.000 0.765 323 P CB 0.343 32.041 31.700 -0.004 0.000 0.936 324 D N -5.201 115.196 120.400 -0.004 0.000 2.651 324 D HA -0.015 4.619 4.640 -0.010 0.000 0.280 324 D C 0.295 176.591 176.300 -0.007 0.000 1.496 324 D CA -0.584 53.412 54.000 -0.008 0.000 0.792 324 D CB -0.235 40.560 40.800 -0.008 0.000 1.144 324 D HN -0.406 7.834 8.370 -0.002 0.129 0.470 325 G N 0.709 109.509 108.800 0.001 0.000 3.234 325 G HA2 -0.119 3.853 3.960 0.019 0.000 0.221 325 G HA3 -0.119 3.860 3.960 0.031 0.000 0.221 325 G C -0.100 174.798 174.900 -0.003 0.000 1.229 325 G CA 0.151 45.261 45.100 0.015 0.000 0.909 325 G HN -0.416 7.789 8.290 0.002 0.086 0.510 326 R N -2.444 118.038 120.500 -0.031 0.000 1.252 326 R HA -0.390 3.919 4.340 -0.051 0.000 0.031 326 R C 0.253 176.521 176.300 -0.052 0.000 0.958 326 R CA 2.457 58.520 56.100 -0.061 0.000 1.965 326 R CB -1.289 28.939 30.300 -0.120 0.000 0.201 326 R HN -0.544 7.562 8.270 -0.023 0.150 0.724 327 V N -8.193 111.695 119.914 -0.043 0.000 3.432 327 V HA 0.204 4.318 4.120 -0.010 0.000 0.290 327 V C -0.723 175.400 176.094 0.048 0.000 1.591 327 V CA -0.650 61.645 62.300 -0.009 0.000 1.069 327 V CB 1.372 33.177 31.823 -0.031 0.000 0.892 327 V HN 0.023 8.127 8.190 -0.045 0.059 0.436 328 T N 0.814 115.415 114.554 0.078 0.000 0.541 328 T HA -0.288 4.130 4.350 0.113 0.000 0.774 328 T C -0.492 174.319 174.700 0.186 0.000 0.992 328 T CA 2.099 64.262 62.100 0.104 0.000 4.077 328 T CB -0.445 68.440 68.868 0.029 0.000 2.303 328 T HN -0.077 8.056 8.240 0.054 0.140 0.398 329 G N -1.084 107.769 108.800 0.088 0.000 4.378 329 G HA2 -0.042 3.905 3.960 -0.022 0.000 0.214 329 G HA3 -0.042 3.882 3.960 -0.059 0.000 0.214 329 G C -1.152 173.641 174.900 -0.178 0.000 0.740 329 G CA 0.004 45.081 45.100 -0.039 0.000 0.826 329 G HN 0.308 8.620 8.290 0.037 0.000 0.549 330 E N -0.326 119.798 120.200 -0.127 0.000 2.359 330 E HA 0.128 4.372 4.350 -0.177 0.000 0.255 330 E C -2.036 174.517 176.600 -0.078 0.000 1.191 330 E CA -0.898 55.427 56.400 -0.125 0.000 0.952 330 E CB 1.904 31.551 29.700 -0.089 0.000 1.152 330 E HN -0.743 7.584 8.360 -0.056 0.000 0.496 331 A N -2.537 120.266 122.820 -0.030 0.000 2.583 331 A HA 0.355 4.726 4.320 -0.032 -0.070 0.289 331 A C -2.796 174.850 177.584 0.103 0.000 1.151 331 A CA -1.184 50.863 52.037 0.017 0.000 0.695 331 A CB 3.448 22.472 19.000 0.040 0.000 1.290 331 A HN -0.157 7.982 8.150 -0.018 0.000 0.419 332 D N -4.247 116.246 120.400 0.155 0.000 2.609 332 D HA 0.301 5.099 4.640 0.264 0.000 0.239 332 D C -2.196 174.207 176.300 0.171 0.000 1.229 332 D CA -0.547 53.584 54.000 0.219 0.000 0.808 332 D CB 4.073 45.015 40.800 0.236 0.000 1.448 332 D HN -0.236 8.216 8.370 0.136 0.000 0.433 333 V N -7.977 112.002 119.914 0.109 0.000 3.160 333 V HA 0.714 4.837 4.120 -0.110 -0.069 0.310 333 V C -2.320 173.628 176.094 -0.244 0.000 1.181 333 V CA -3.329 58.894 62.300 -0.128 0.000 1.047 333 V CB 3.760 35.417 31.823 -0.277 0.000 1.068 333 V HN 0.531 8.829 8.190 0.180 0.000 0.441 334 E N -1.885 118.011 120.200 -0.507 0.000 2.416 334 E HA 0.666 5.034 4.350 -0.167 -0.119 0.273 334 E C -1.914 174.264 176.600 -0.704 0.000 0.935 334 E CA -1.908 54.267 56.400 -0.375 0.000 0.784 334 E CB 3.973 33.577 29.700 -0.160 0.000 1.301 334 E HN -0.142 7.851 8.360 -0.612 0.000 0.454 335 F N -2.805 117.149 119.950 0.008 0.000 2.631 335 F HA 0.192 4.776 4.527 -0.069 -0.099 0.308 335 F C -1.515 174.290 175.800 0.008 0.000 1.097 335 F CA -1.024 56.958 58.000 -0.031 0.000 0.952 335 F CB 5.206 44.164 39.000 -0.071 0.000 1.307 335 F HN 0.520 8.814 8.300 0.150 0.097 0.450 336 A N 2.355 125.284 122.820 0.181 0.000 2.544 336 A HA 0.233 4.613 4.320 0.101 0.000 0.301 336 A C -0.647 176.921 177.584 -0.026 0.000 1.368 336 A CA 0.072 52.156 52.037 0.079 0.000 1.045 336 A CB -1.154 17.872 19.000 0.044 0.000 1.129 336 A HN 0.654 9.350 8.150 0.210 -0.419 0.540 337 T N 0.295 114.763 114.554 -0.143 0.000 0.541 337 T HA -0.484 3.106 4.350 -1.268 0.000 0.774 337 T C -0.065 174.212 174.700 -0.705 0.000 0.992 337 T CA -0.099 61.630 62.100 -0.618 0.000 4.077 337 T CB -0.214 68.502 68.868 -0.253 0.000 2.303 337 T HN -0.411 7.869 8.240 0.067 0.000 0.398 338 H N 2.701 121.252 119.070 -0.865 0.000 2.491 338 H HA -0.186 4.209 4.556 -0.269 0.000 0.290 338 H C 1.338 176.522 175.328 -0.240 0.000 1.050 338 H CA 2.776 58.605 56.048 -0.366 0.000 1.309 338 H CB 0.003 29.679 29.762 -0.143 0.000 1.392 338 H HN 0.532 8.380 8.280 -0.719 0.000 0.554 339 E N -1.436 118.616 120.200 -0.247 0.000 2.072 339 E HA -0.366 3.841 4.350 -0.238 0.000 0.191 339 E C 2.093 178.529 176.600 -0.273 0.000 0.985 339 E CA 2.858 59.121 56.400 -0.227 0.000 0.801 339 E CB -0.286 29.337 29.700 -0.128 0.000 0.750 339 E HN -0.505 7.689 8.360 -0.204 0.044 0.452 340 E N -0.699 119.349 120.200 -0.252 0.000 2.208 340 E HA -0.227 3.987 4.350 -0.226 0.000 0.193 340 E C 1.722 177.958 176.600 -0.607 0.000 0.988 340 E CA 2.112 58.352 56.400 -0.268 0.000 0.828 340 E CB -0.004 29.650 29.700 -0.077 0.000 0.763 340 E HN -0.713 7.520 8.360 -0.213 0.000 0.478 341 A N -1.189 121.232 122.820 -0.665 0.000 1.877 341 A HA -0.186 2.875 4.320 -2.099 0.000 0.216 341 A C 2.653 179.784 177.584 -0.755 0.000 1.186 341 A CA 2.996 54.444 52.037 -0.981 0.000 0.620 341 A CB -0.552 18.208 19.000 -0.400 0.000 0.822 341 A HN -0.556 7.218 8.150 -0.442 0.111 0.443 342 V N -4.699 114.848 119.914 -0.611 0.000 2.809 342 V HA -0.293 3.617 4.120 -0.351 0.000 0.256 342 V C 0.764 176.666 176.094 -0.320 0.000 1.080 342 V CA 2.873 64.914 62.300 -0.432 0.000 1.102 342 V CB -0.370 31.195 31.823 -0.429 0.000 0.705 342 V HN 0.020 7.795 8.190 -0.692 0.000 0.475 343 A N -1.056 121.558 122.820 -0.344 0.000 2.168 343 A HA -0.179 4.035 4.320 -0.177 0.000 0.215 343 A C -0.054 177.397 177.584 -0.221 0.000 1.152 343 A CA 1.361 53.255 52.037 -0.238 0.000 0.716 343 A CB -0.224 18.654 19.000 -0.204 0.000 0.794 343 A HN -0.384 7.391 8.150 -0.414 0.127 0.465 344 A N -4.680 117.936 122.820 -0.340 0.000 2.288 344 A HA 0.108 4.419 4.320 -0.016 0.000 0.216 344 A C -0.663 176.946 177.584 0.043 0.000 1.199 344 A CA -0.299 51.638 52.037 -0.167 0.000 0.891 344 A CB 1.237 19.916 19.000 -0.536 0.000 0.923 344 A HN -0.595 7.062 8.150 -0.523 0.179 0.500 345 M N 0.482 120.024 119.600 -0.097 0.000 3.042 345 M HA -0.102 4.416 4.480 0.064 0.000 0.283 345 M C -0.782 175.484 176.300 -0.058 0.000 1.473 345 M CA -0.501 54.778 55.300 -0.036 0.000 1.583 345 M CB -0.950 31.595 32.600 -0.091 0.000 1.221 345 M HN -0.691 7.325 8.290 -0.231 0.136 0.518 346 S N 2.899 118.566 115.700 -0.056 0.000 2.976 346 S HA 0.153 4.577 4.470 -0.076 0.000 0.252 346 S C -0.300 174.235 174.600 -0.108 0.000 0.940 346 S CA 0.023 58.174 58.200 -0.081 0.000 1.283 346 S CB 1.456 64.611 63.200 -0.075 0.000 1.194 346 S HN -0.004 8.284 8.310 -0.037 0.000 0.662 347 K N 1.232 121.546 120.400 -0.143 0.000 2.895 347 K HA 0.238 4.498 4.320 -0.101 0.000 0.200 347 K C -0.781 175.754 176.600 -0.109 0.000 1.133 347 K CA -0.636 55.558 56.287 -0.154 0.000 1.060 347 K CB 0.746 33.058 32.500 -0.314 0.000 0.735 347 K HN -0.323 7.848 8.250 -0.131 0.000 0.451 348 D N 1.077 121.411 120.400 -0.110 0.000 2.558 348 D HA -0.386 4.323 4.640 -0.169 -0.170 0.190 348 D C 0.819 177.091 176.300 -0.047 0.000 1.047 348 D CA 3.865 57.785 54.000 -0.133 0.000 0.880 348 D CB 0.139 40.830 40.800 -0.182 0.000 0.926 348 D HN 0.417 8.719 8.370 -0.113 0.000 0.465 349 R N -6.149 114.366 120.500 0.024 0.000 2.579 349 R HA 0.316 4.905 4.340 0.177 -0.143 0.386 349 R C -1.284 175.129 176.300 0.188 0.000 1.065 349 R CA -1.423 54.781 56.100 0.172 0.000 1.143 349 R CB -0.544 29.910 30.300 0.257 0.000 1.357 349 R HN -0.232 8.029 8.270 -0.005 0.006 0.644 350 A N 1.999 124.888 122.820 0.115 0.000 2.404 350 A HA -0.068 4.298 4.320 0.076 0.000 0.258 350 A C -1.821 175.843 177.584 0.133 0.000 1.644 350 A CA 0.613 52.717 52.037 0.112 0.000 0.847 350 A CB 0.439 19.502 19.000 0.104 0.000 1.473 350 A HN 0.346 8.440 8.150 0.078 0.102 0.602 351 N N -3.535 115.239 118.700 0.122 0.000 2.571 351 N HA 0.387 5.290 4.740 -0.010 -0.169 0.273 351 N C -1.080 174.440 175.510 0.016 0.000 1.340 351 N CA -0.872 52.203 53.050 0.042 0.000 0.789 351 N CB 2.602 41.114 38.487 0.042 0.000 1.514 351 N HN -0.256 8.217 8.380 0.155 0.000 0.499 352 M N 1.328 120.860 119.600 -0.114 0.000 1.824 352 M HA 0.223 4.681 4.480 -0.036 0.000 0.252 352 M C -1.210 175.036 176.300 -0.091 0.000 1.108 352 M CA 1.392 56.589 55.300 -0.172 0.000 1.017 352 M CB 1.602 33.882 32.600 -0.533 0.000 1.847 352 M HN 0.601 8.819 8.290 -0.121 0.000 0.652 353 Q N -2.504 117.250 119.800 -0.078 0.000 2.305 353 Q HA -0.036 4.320 4.340 0.027 0.000 0.176 353 Q C 0.543 176.606 176.000 0.105 0.000 0.708 353 Q CA 0.634 56.450 55.803 0.022 0.000 0.888 353 Q CB 1.077 29.856 28.738 0.067 0.000 1.240 353 Q HN -0.066 8.251 8.270 -0.129 -0.125 0.392 354 H N -5.527 113.513 119.070 -0.051 0.000 3.780 354 H HA 0.276 4.825 4.556 -0.012 0.000 0.266 354 H C -0.999 174.318 175.328 -0.019 0.000 1.144 354 H CA -0.159 55.873 56.048 -0.026 0.000 1.176 354 H CB 1.388 31.135 29.762 -0.024 0.000 1.690 354 H HN -0.010 8.144 8.280 -0.210 0.000 0.835 355 R N -0.001 120.255 120.500 -0.407 0.000 2.837 355 R HA 0.192 4.442 4.340 -0.149 0.000 0.271 355 R C -1.753 174.462 176.300 -0.142 0.000 0.993 355 R CA -2.363 53.558 56.100 -0.298 0.000 0.931 355 R CB 2.773 32.790 30.300 -0.471 0.000 1.206 355 R HN -0.065 7.960 8.270 -0.409 0.000 0.474 356 Y N 1.158 121.378 120.300 -0.134 0.000 2.530 356 Y HA 0.089 4.714 4.550 -0.085 -0.126 0.340 356 Y C -0.713 175.124 175.900 -0.105 0.000 1.247 356 Y CA -1.480 56.565 58.100 -0.092 0.000 1.727 356 Y CB -1.270 37.160 38.460 -0.051 0.000 1.613 356 Y HN 0.290 8.617 8.280 0.079 0.000 0.464 357 I N 4.780 125.235 120.570 -0.190 0.000 2.948 357 I HA -0.265 3.784 4.170 -0.358 -0.094 0.290 357 I C -0.185 175.865 176.117 -0.111 0.000 1.226 357 I CA -0.239 60.904 61.300 -0.262 0.000 1.413 357 I CB -0.888 36.876 38.000 -0.393 0.000 1.352 357 I HN -0.454 7.644 8.210 -0.149 0.022 0.597 358 E N 2.004 122.136 120.200 -0.112 0.000 2.383 358 E HA 0.569 5.072 4.350 0.039 -0.130 0.275 358 E C -1.756 174.873 176.600 0.049 0.000 0.918 358 E CA -1.180 55.219 56.400 -0.002 0.000 0.764 358 E CB 3.937 33.640 29.700 0.006 0.000 1.252 358 E HN 0.452 8.716 8.360 -0.161 0.000 0.449 359 L N -4.448 116.822 121.223 0.079 0.000 2.505 359 L HA 0.827 5.458 4.340 0.254 -0.138 0.259 359 L C -2.581 174.412 176.870 0.206 0.000 0.952 359 L CA -0.585 54.363 54.840 0.180 0.000 0.840 359 L CB 3.215 45.366 42.059 0.153 0.000 1.358 359 L HN 0.669 8.920 8.230 0.035 0.000 0.409 360 F N 2.030 122.079 119.950 0.164 0.000 2.562 360 F HA 0.343 4.932 4.527 0.103 0.000 0.319 360 F C -1.220 174.626 175.800 0.076 0.000 1.154 360 F CA -1.689 56.383 58.000 0.119 0.000 0.931 360 F CB 3.648 42.725 39.000 0.128 0.000 1.198 360 F HN 0.328 8.884 8.300 0.427 0.000 0.444 361 L N 6.257 127.689 121.223 0.349 0.000 2.559 361 L HA -0.177 4.273 4.340 0.184 0.000 0.282 361 L C -1.157 175.802 176.870 0.147 0.000 1.232 361 L CA 1.366 56.336 54.840 0.217 0.000 0.885 361 L CB 0.249 42.413 42.059 0.175 0.000 1.131 361 L HN 0.590 8.973 8.230 0.254 0.000 0.498 362 N N 4.970 123.701 118.700 0.052 0.000 2.646 362 N HA 0.089 4.831 4.740 0.004 0.000 0.296 362 N C -2.528 173.025 175.510 0.071 0.000 1.886 362 N CA -0.143 52.885 53.050 -0.037 0.000 0.855 362 N CB 1.558 39.810 38.487 -0.392 0.000 1.336 362 N HN 0.302 8.743 8.380 0.101 0.000 0.496 363 S N -1.188 114.608 115.700 0.159 0.000 2.570 363 S HA 0.250 4.828 4.470 0.180 0.000 0.270 363 S C -2.210 172.521 174.600 0.217 0.000 1.149 363 S CA -0.814 57.540 58.200 0.256 0.000 0.837 363 S CB 1.396 64.850 63.200 0.424 0.000 1.124 363 S HN -0.492 7.918 8.310 0.166 0.000 0.465 364 T N 1.789 116.403 114.554 0.100 0.000 2.802 364 T HA 0.283 3.976 4.350 -1.096 0.000 0.311 364 T C -0.873 173.669 174.700 -0.263 0.000 1.405 364 T CA -1.001 60.869 62.100 -0.385 0.000 1.016 364 T CB 1.207 69.953 68.868 -0.203 0.000 1.352 364 T HN 0.195 8.565 8.240 0.217 0.000 0.498 365 T N 2.687 116.960 114.554 -0.468 0.000 3.427 365 T HA -0.093 4.299 4.350 0.069 0.000 0.256 365 T C -0.082 174.632 174.700 0.024 0.000 1.172 365 T CA 1.183 63.226 62.100 -0.094 0.000 1.018 365 T CB -0.926 67.885 68.868 -0.095 0.000 0.981 365 T HN 0.396 8.205 8.240 -0.718 0.000 0.555 366 G N -0.722 108.092 108.800 0.023 0.000 5.602 366 G HA2 0.134 4.114 3.960 0.032 0.000 0.197 366 G HA3 0.134 4.085 3.960 -0.016 0.000 0.197 366 G C -1.627 173.258 174.900 -0.025 0.000 0.705 366 G CA 0.517 45.621 45.100 0.007 0.000 0.662 366 G HN -0.808 7.347 8.290 0.002 0.135 0.365 367 A N -0.962 121.825 122.820 -0.056 0.000 2.592 367 A HA 0.466 4.737 4.320 -0.083 0.000 0.290 367 A C -0.482 176.959 177.584 -0.238 0.000 0.998 367 A CA -0.724 51.245 52.037 -0.114 0.000 0.983 367 A CB 1.095 20.050 19.000 -0.074 0.000 1.240 367 A HN -0.731 7.411 8.150 -0.013 0.000 0.535 368 S N -0.638 114.880 115.700 -0.302 0.000 2.442 368 S HA -0.293 3.841 4.470 -0.560 0.000 0.236 368 S C -1.163 173.369 174.600 -0.113 0.000 1.007 368 S CA 1.362 59.382 58.200 -0.300 0.000 0.965 368 S CB 0.129 63.293 63.200 -0.061 0.000 0.773 368 S HN 0.115 8.325 8.310 -0.166 0.000 0.504 369 N N -4.838 113.771 118.700 -0.151 0.000 2.961 369 N HA 0.059 4.535 4.740 -0.440 0.000 0.245 369 N C -1.742 173.609 175.510 -0.265 0.000 1.404 369 N CA 0.421 53.279 53.050 -0.321 0.000 0.880 369 N CB 1.598 39.868 38.487 -0.362 0.000 1.461 369 N HN -0.723 7.530 8.380 -0.139 0.043 0.510 370 G N -0.554 108.034 108.800 -0.353 0.000 4.511 370 G HA2 -0.080 3.781 3.960 -0.166 0.000 0.220 370 G HA3 -0.080 3.815 3.960 -0.108 0.000 0.220 370 G C -1.620 173.205 174.900 -0.126 0.000 0.733 370 G CA 1.162 46.154 45.100 -0.180 0.000 0.897 370 G HN 0.258 8.149 8.290 -0.664 0.000 0.691 371 A N -1.771 120.963 122.820 -0.143 0.000 2.716 371 A HA 0.680 5.000 4.320 -0.001 0.000 0.252 371 A C -0.704 176.958 177.584 0.130 0.000 1.144 371 A CA 0.292 52.348 52.037 0.031 0.000 0.995 371 A CB 0.524 19.599 19.000 0.125 0.000 1.252 371 A HN 0.156 8.077 8.150 -0.380 0.000 0.593 372 Y N -3.925 116.369 120.300 -0.010 0.000 2.764 372 Y HA 0.395 4.943 4.550 -0.004 0.000 0.331 372 Y C -2.100 173.798 175.900 -0.003 0.000 1.280 372 Y CA -1.101 56.995 58.100 -0.007 0.000 1.065 372 Y CB 0.646 39.099 38.460 -0.012 0.000 1.319 372 Y HN -0.463 7.491 8.280 -0.543 0.000 0.453 373 S N -1.137 114.679 115.700 0.192 0.000 2.776 373 S HA 0.372 4.841 4.470 -0.001 0.000 0.292 373 S C -1.234 173.471 174.600 0.175 0.000 1.187 373 S CA -1.200 57.058 58.200 0.096 0.000 0.834 373 S CB 1.299 64.523 63.200 0.040 0.000 1.199 373 S HN -0.107 8.381 8.310 0.296 0.000 0.514 374 S N -1.551 114.215 115.700 0.109 0.000 2.820 374 S HA 0.199 4.740 4.470 0.118 0.000 0.265 374 S C -1.398 173.245 174.600 0.071 0.000 1.043 374 S CA -0.075 58.187 58.200 0.103 0.000 1.245 374 S CB 1.522 64.784 63.200 0.103 0.000 1.187 374 S HN 0.194 8.545 8.310 0.068 0.000 0.673 375 Q N -0.068 119.765 119.800 0.055 0.000 2.482 375 Q HA 0.279 4.643 4.340 0.040 0.000 0.286 375 Q C -1.034 174.984 176.000 0.031 0.000 1.007 375 Q CA -0.374 55.452 55.803 0.038 0.000 0.801 375 Q CB 2.840 31.594 28.738 0.026 0.000 1.455 375 Q HN -0.784 7.518 8.270 0.054 0.000 0.398 376 V N 4.455 124.383 119.914 0.023 0.000 3.078 376 V HA -0.149 3.985 4.120 0.024 0.000 0.265 376 V C -0.097 176.004 176.094 0.011 0.000 1.122 376 V CA 1.183 63.494 62.300 0.018 0.000 1.141 376 V CB 0.031 31.860 31.823 0.010 0.000 0.735 376 V HN 0.174 8.376 8.190 0.019 0.000 0.498 377 M N -1.669 117.936 119.600 0.009 0.000 2.173 377 M HA -0.329 4.154 4.480 0.004 0.000 0.197 377 M C -0.840 175.461 176.300 0.002 0.000 0.296 377 M CA 1.774 57.076 55.300 0.004 0.000 0.385 377 M CB -0.802 31.799 32.600 0.002 0.000 1.141 377 M HN -0.078 8.139 8.290 0.012 0.081 0.938 378 Q N -3.246 116.556 119.800 0.002 0.000 1.988 378 Q HA 0.135 4.475 4.340 -0.000 0.000 0.202 378 Q C -0.115 175.885 176.000 -0.001 0.000 0.760 378 Q CA 1.154 56.957 55.803 0.001 0.000 0.940 378 Q CB 1.878 30.617 28.738 0.001 0.000 1.214 378 Q HN 0.120 8.373 8.270 0.003 0.019 0.432 379 G N -1.368 107.432 108.800 -0.001 0.000 4.496 379 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.211 379 G HA3 -0.036 3.922 3.960 -0.003 0.000 0.211 379 G C -1.170 173.729 174.900 -0.003 0.000 0.831 379 G CA 0.243 45.341 45.100 -0.002 0.000 0.815 379 G HN -0.105 8.185 8.290 0.000 0.000 0.528 380 M N -1.286 118.313 119.600 -0.001 0.000 2.541 380 M HA 0.394 4.873 4.480 -0.002 0.000 0.429 380 M C -0.816 175.486 176.300 0.002 0.000 1.133 380 M CA 0.273 55.573 55.300 -0.000 0.000 0.902 380 M CB 2.126 34.725 32.600 -0.002 0.000 1.712 380 M HN -0.017 8.274 8.290 0.001 0.000 0.577 381 G N 0.000 108.802 108.800 0.003 0.000 5.446 381 G HA2 0.000 nan 3.960 nan 0.000 0.244 381 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 381 G CA 0.000 45.102 45.100 0.003 0.000 0.502 381 G HN 0.000 8.291 8.290 0.001 0.000 0.925