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 1whu_1_A DATA FIRST_RESID 267 DATA SEQUENCE GSSGSSGPQK IFTPSAEIVK YTKIIAMEKL YAVFTDYEHD KVSRDEAVNK DATA SEQUENCE IRLDTEEHLK EKFPEVDQFE IIESFNIVAK EVFRSIILNE YKRCDGRDSG DATA SEQUENCE PSSG 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 267 G HA2 0.000 nan 3.960 nan 0.000 0.244 267 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 267 G C 0.000 174.930 174.900 0.050 0.000 0.946 267 G CA 0.000 45.119 45.100 0.031 0.000 0.502 268 S N 0.113 115.860 115.700 0.079 0.000 2.596 268 S HA 0.662 5.173 4.470 0.069 0.000 0.270 268 S C -1.447 173.236 174.600 0.137 0.000 1.155 268 S CA -0.550 57.712 58.200 0.102 0.000 0.827 268 S CB 2.237 65.510 63.200 0.121 0.000 1.130 268 S HN 0.807 9.165 8.310 0.080 0.000 0.467 269 S N 0.382 116.152 115.700 0.116 0.000 2.588 269 S HA 0.199 4.795 4.470 0.211 0.000 0.269 269 S C -1.343 173.311 174.600 0.089 0.000 1.157 269 S CA -0.017 58.258 58.200 0.125 0.000 0.824 269 S CB 1.717 64.958 63.200 0.068 0.000 1.126 269 S HN 0.345 8.707 8.310 0.087 0.000 0.464 270 G N 0.784 109.634 108.800 0.084 0.000 3.039 270 G HA2 -0.196 3.783 3.960 0.033 0.000 0.686 270 G HA3 -0.196 3.783 3.960 0.033 0.000 0.686 270 G C -1.499 173.421 174.900 0.033 0.000 1.066 270 G CA -0.670 44.457 45.100 0.045 0.000 0.774 270 G HN 0.029 8.385 8.290 0.110 0.000 0.591 271 S N 2.632 118.341 115.700 0.016 0.000 2.475 271 S HA 0.172 4.633 4.470 -0.015 0.000 0.281 271 S C -0.468 174.128 174.600 -0.007 0.000 1.198 271 S CA -0.023 58.175 58.200 -0.004 0.000 1.063 271 S CB 0.722 63.918 63.200 -0.006 0.000 0.972 271 S HN 0.088 8.406 8.310 0.014 0.000 0.486 272 S N 4.062 119.753 115.700 -0.014 0.000 2.582 272 S HA 0.016 4.479 4.470 -0.011 0.000 0.296 272 S C -0.697 173.893 174.600 -0.016 0.000 1.118 272 S CA -0.042 58.151 58.200 -0.011 0.000 0.947 272 S CB 1.055 64.252 63.200 -0.005 0.000 1.131 272 S HN 0.191 8.487 8.310 -0.023 0.000 0.453 273 G N 4.421 113.212 108.800 -0.016 0.000 2.660 273 G HA2 -0.206 3.745 3.960 -0.013 0.000 0.215 273 G HA3 -0.206 3.744 3.960 -0.016 0.000 0.215 273 G C -2.202 172.684 174.900 -0.023 0.000 1.345 273 G CA -0.596 44.494 45.100 -0.017 0.000 0.877 273 G HN 0.017 8.299 8.290 -0.014 0.000 0.549 274 P HA -0.073 4.331 4.420 -0.026 0.000 0.239 274 P C -0.838 176.438 177.300 -0.041 0.000 1.184 274 P CA 0.236 63.320 63.100 -0.027 0.000 0.760 274 P CB 0.252 31.939 31.700 -0.021 0.000 0.884 275 Q N 0.672 120.443 119.800 -0.048 0.000 2.262 275 Q HA -0.132 4.165 4.340 -0.073 0.000 0.272 275 Q C 0.216 176.152 176.000 -0.108 0.000 1.076 275 Q CA 0.071 55.829 55.803 -0.075 0.000 0.905 275 Q CB -0.126 28.570 28.738 -0.070 0.000 1.182 275 Q HN 0.007 8.141 8.270 -0.038 0.113 0.390 276 K N 4.192 124.514 120.400 -0.130 0.000 2.187 276 K HA -0.080 4.176 4.320 -0.107 0.000 0.247 276 K C -0.402 176.035 176.600 -0.270 0.000 1.019 276 K CA -0.153 56.044 56.287 -0.150 0.000 0.893 276 K CB 0.570 32.997 32.500 -0.122 0.000 1.025 276 K HN 0.147 8.327 8.250 -0.116 0.000 0.500 277 I N -0.218 120.215 120.570 -0.229 0.000 2.676 277 I HA 0.059 3.914 4.170 -0.525 0.000 0.309 277 I C -0.470 175.474 176.117 -0.288 0.000 0.990 277 I CA -0.996 60.124 61.300 -0.300 0.000 1.168 277 I CB 0.965 38.932 38.000 -0.055 0.000 1.343 277 I HN -0.141 7.987 8.210 -0.137 0.000 0.482 278 F N 1.692 121.684 119.950 0.069 0.000 2.418 278 F HA 0.092 4.643 4.527 0.039 0.000 0.341 278 F C 0.708 176.538 175.800 0.051 0.000 1.120 278 F CA 0.058 58.093 58.000 0.058 0.000 1.232 278 F CB 0.449 39.490 39.000 0.069 0.000 1.175 278 F HN 0.005 8.144 8.300 -0.269 0.000 0.569 279 T N 0.396 115.063 114.554 0.190 0.000 2.922 279 T HA 0.242 4.626 4.350 0.056 0.000 0.285 279 T C -1.466 173.250 174.700 0.026 0.000 1.005 279 T CA -2.534 59.611 62.100 0.076 0.000 1.061 279 T CB 0.592 69.485 68.868 0.040 0.000 1.007 279 T HN -0.087 8.276 8.240 0.206 0.000 0.502 280 P HA 0.100 4.398 4.420 -0.204 0.000 0.296 280 P C -1.138 176.100 177.300 -0.103 0.000 1.295 280 P CA -0.930 62.073 63.100 -0.162 0.000 0.754 280 P CB 0.699 32.251 31.700 -0.246 0.000 1.311 281 S N -0.794 114.824 115.700 -0.135 0.000 2.528 281 S HA -0.045 4.385 4.470 -0.067 0.000 0.277 281 S C 1.012 175.552 174.600 -0.100 0.000 1.297 281 S CA 0.149 58.283 58.200 -0.110 0.000 1.052 281 S CB 0.821 63.930 63.200 -0.152 0.000 0.917 281 S HN 0.216 8.416 8.310 -0.183 0.000 0.492 282 A N 7.261 130.050 122.820 -0.051 0.000 1.872 282 A HA -0.182 4.120 4.320 -0.031 0.000 0.214 282 A C 1.410 178.985 177.584 -0.015 0.000 1.187 282 A CA 2.942 54.963 52.037 -0.026 0.000 0.614 282 A CB -0.570 18.430 19.000 0.000 0.000 0.826 282 A HN 0.795 8.925 8.150 -0.033 0.000 0.442 283 E N -1.036 119.165 120.200 0.002 0.000 2.108 283 E HA -0.362 4.051 4.350 0.105 0.000 0.203 283 E C 2.190 178.816 176.600 0.044 0.000 1.022 283 E CA 2.750 59.194 56.400 0.074 0.000 0.823 283 E CB -1.010 28.786 29.700 0.161 0.000 0.744 283 E HN 0.620 8.980 8.360 -0.000 0.000 0.456 284 I N -0.888 119.538 120.570 -0.239 0.000 2.162 284 I HA -0.375 3.584 4.170 -0.353 0.000 0.238 284 I C 2.057 178.143 176.117 -0.053 0.000 1.076 284 I CA 2.563 63.634 61.300 -0.383 0.000 1.353 284 I CB -0.285 37.282 38.000 -0.721 0.000 1.063 284 I HN -0.472 7.565 8.210 -0.281 0.004 0.408 285 V N 0.436 120.308 119.914 -0.070 0.000 2.311 285 V HA -0.612 3.500 4.120 -0.013 0.000 0.259 285 V C 2.419 178.531 176.094 0.031 0.000 1.086 285 V CA 4.305 66.595 62.300 -0.017 0.000 1.078 285 V CB -0.722 31.082 31.823 -0.033 0.000 0.668 285 V HN -0.594 7.520 8.190 -0.126 0.000 0.452 286 K N -1.821 118.616 120.400 0.061 0.000 2.026 286 K HA -0.359 3.993 4.320 0.053 0.000 0.208 286 K C 2.175 178.860 176.600 0.142 0.000 1.048 286 K CA 3.171 59.512 56.287 0.091 0.000 0.929 286 K CB -0.304 32.260 32.500 0.107 0.000 0.713 286 K HN -0.156 8.107 8.250 0.048 0.015 0.439 287 Y N -0.408 119.948 120.300 0.092 0.000 2.497 287 Y HA -0.236 4.392 4.550 0.130 0.000 0.292 287 Y C 1.399 177.385 175.900 0.144 0.000 1.137 287 Y CA 2.431 60.617 58.100 0.144 0.000 1.285 287 Y CB 0.045 38.648 38.460 0.239 0.000 0.991 287 Y HN -0.208 8.181 8.280 0.316 0.081 0.556 288 T N 1.000 115.646 114.554 0.154 0.000 2.995 288 T HA -0.327 4.130 4.350 0.179 0.000 0.269 288 T C 1.222 175.934 174.700 0.019 0.000 1.091 288 T CA 4.623 66.793 62.100 0.116 0.000 1.128 288 T CB -0.374 68.566 68.868 0.120 0.000 0.891 288 T HN 0.342 8.517 8.240 0.165 0.164 0.492 289 K N 2.194 122.584 120.400 -0.016 0.000 2.076 289 K HA -0.176 4.118 4.320 -0.043 0.000 0.204 289 K C 2.520 179.091 176.600 -0.049 0.000 1.051 289 K CA 3.084 59.352 56.287 -0.032 0.000 0.949 289 K CB -0.213 32.277 32.500 -0.017 0.000 0.726 289 K HN -0.664 7.442 8.250 0.008 0.150 0.443 290 I N -1.724 118.784 120.570 -0.104 0.000 2.335 290 I HA -0.413 3.705 4.170 -0.087 0.000 0.251 290 I C 1.648 177.678 176.117 -0.145 0.000 1.129 290 I CA 3.806 65.020 61.300 -0.144 0.000 1.402 290 I CB -0.024 37.829 38.000 -0.244 0.000 1.069 290 I HN -0.696 7.448 8.210 -0.109 0.000 0.424 291 I N -5.565 114.913 120.570 -0.154 0.000 2.685 291 I HA 0.139 4.237 4.170 -0.120 0.000 0.251 291 I C 1.165 177.285 176.117 0.004 0.000 1.102 291 I CA 1.655 62.896 61.300 -0.099 0.000 1.442 291 I CB 0.362 38.302 38.000 -0.100 0.000 1.194 291 I HN -0.976 7.109 8.210 -0.168 0.024 0.448 292 A N 0.454 123.308 122.820 0.056 0.000 1.883 292 A HA -0.421 4.020 4.320 0.203 0.000 0.217 292 A C 1.685 179.299 177.584 0.050 0.000 1.186 292 A CA 3.101 55.201 52.037 0.106 0.000 0.624 292 A CB -0.635 18.382 19.000 0.027 0.000 0.822 292 A HN 0.308 8.372 8.150 0.043 0.112 0.444 293 M N 0.054 119.676 119.600 0.037 0.000 2.126 293 M HA -0.574 3.980 4.480 0.123 0.000 0.259 293 M C 1.754 178.172 176.300 0.198 0.000 1.073 293 M CA 4.575 59.952 55.300 0.128 0.000 1.103 293 M CB -0.111 32.556 32.600 0.112 0.000 1.284 293 M HN 0.114 8.284 8.290 0.009 0.126 0.420 294 E N -1.388 118.868 120.200 0.094 0.000 2.082 294 E HA -0.558 3.825 4.350 0.055 0.000 0.215 294 E C 2.384 179.041 176.600 0.095 0.000 1.048 294 E CA 3.414 59.853 56.400 0.066 0.000 0.869 294 E CB -0.413 29.286 29.700 -0.000 0.000 0.773 294 E HN -0.059 8.325 8.360 0.040 0.000 0.466 295 K N -1.214 119.225 120.400 0.065 0.000 1.977 295 K HA -0.348 4.007 4.320 0.057 0.000 0.218 295 K C 2.495 179.139 176.600 0.074 0.000 1.051 295 K CA 3.064 59.392 56.287 0.067 0.000 0.953 295 K CB -0.186 32.355 32.500 0.068 0.000 0.727 295 K HN -0.636 7.642 8.250 0.045 0.000 0.445 296 L N -1.084 120.170 121.223 0.052 0.000 2.085 296 L HA -0.540 3.787 4.340 -0.023 0.000 0.218 296 L C 2.404 179.228 176.870 -0.077 0.000 1.080 296 L CA 3.518 58.330 54.840 -0.047 0.000 0.776 296 L CB -0.293 41.671 42.059 -0.159 0.000 0.891 296 L HN 0.205 8.380 8.230 0.068 0.096 0.437 297 Y N -2.810 117.474 120.300 -0.027 0.000 2.286 297 Y HA -0.373 4.160 4.550 -0.028 0.000 0.293 297 Y C 2.010 177.893 175.900 -0.028 0.000 1.124 297 Y CA 3.765 61.843 58.100 -0.037 0.000 1.178 297 Y CB -0.401 38.014 38.460 -0.074 0.000 1.010 297 Y HN 0.363 8.655 8.280 0.177 0.094 0.536 298 A N -1.619 121.269 122.820 0.114 0.000 2.015 298 A HA -0.236 4.085 4.320 0.002 0.000 0.219 298 A C 1.427 178.963 177.584 -0.081 0.000 1.163 298 A CA 2.771 54.817 52.037 0.015 0.000 0.646 298 A CB -0.399 18.611 19.000 0.016 0.000 0.806 298 A HN 0.272 8.289 8.150 0.129 0.210 0.448 299 V N -4.525 115.381 119.914 -0.014 0.000 2.725 299 V HA -0.025 3.926 4.120 -0.282 0.000 0.247 299 V C 0.738 176.798 176.094 -0.057 0.000 1.058 299 V CA 1.853 64.140 62.300 -0.022 0.000 1.080 299 V CB -0.739 31.216 31.823 0.221 0.000 0.713 299 V HN 0.140 8.229 8.190 0.043 0.126 0.465 300 F N -0.328 119.539 119.950 -0.138 0.000 2.084 300 F HA -0.229 4.244 4.527 -0.089 0.000 0.296 300 F C 1.087 176.803 175.800 -0.139 0.000 1.111 300 F CA 2.677 60.590 58.000 -0.145 0.000 1.224 300 F CB 0.444 39.294 39.000 -0.250 0.000 0.991 300 F HN -0.393 7.974 8.300 0.111 0.000 0.471 301 T N -2.633 112.011 114.554 0.150 0.000 2.737 301 T HA -0.272 4.121 4.350 0.072 0.000 0.269 301 T C -0.103 174.551 174.700 -0.077 0.000 1.040 301 T CA 3.719 65.840 62.100 0.034 0.000 1.142 301 T CB 0.216 69.078 68.868 -0.010 0.000 0.861 301 T HN -0.412 7.908 8.240 0.133 0.000 0.456 302 D N -3.221 117.027 120.400 -0.254 0.000 2.569 302 D HA 0.110 4.590 4.640 -0.267 0.000 0.266 302 D C -0.911 175.156 176.300 -0.389 0.000 1.164 302 D CA -1.067 52.678 54.000 -0.426 0.000 1.071 302 D CB 1.543 41.928 40.800 -0.692 0.000 1.183 302 D HN -0.715 7.459 8.370 -0.295 0.019 0.613 303 Y N -6.803 113.440 120.300 -0.096 0.000 3.790 303 Y HA -0.373 4.130 4.550 -0.079 0.000 0.226 303 Y C -0.241 175.588 175.900 -0.118 0.000 1.257 303 Y CA -0.110 57.934 58.100 -0.093 0.000 1.765 303 Y CB -3.065 35.352 38.460 -0.072 0.000 1.552 303 Y HN 0.374 8.552 8.280 -0.170 0.000 0.650 304 E N -0.962 119.182 120.200 -0.093 0.000 2.033 304 E HA -0.277 4.059 4.350 -0.023 0.000 0.189 304 E C 0.873 177.454 176.600 -0.033 0.000 0.979 304 E CA 1.645 57.985 56.400 -0.099 0.000 0.802 304 E CB 0.028 29.627 29.700 -0.169 0.000 0.763 304 E HN 0.279 8.494 8.360 -0.217 0.015 0.449 305 H N -1.100 118.006 119.070 0.061 0.000 2.289 305 H HA -0.218 4.359 4.556 0.034 0.000 0.296 305 H C -0.053 175.297 175.328 0.037 0.000 1.091 305 H CA 1.029 57.103 56.048 0.044 0.000 1.274 305 H CB -0.022 29.765 29.762 0.043 0.000 1.364 305 H HN -0.171 7.702 8.280 -0.678 0.000 0.490 306 D N -2.098 118.393 120.400 0.151 0.000 2.302 306 D HA 0.081 4.764 4.640 0.072 0.000 0.248 306 D C 0.346 176.669 176.300 0.038 0.000 1.094 306 D CA 0.064 54.110 54.000 0.078 0.000 0.897 306 D CB 0.739 41.571 40.800 0.053 0.000 1.200 306 D HN -0.067 8.395 8.370 0.153 0.000 0.429 307 K N 2.196 122.604 120.400 0.015 0.000 2.202 307 K HA -0.108 4.209 4.320 -0.005 0.000 0.201 307 K C 1.444 178.027 176.600 -0.028 0.000 1.051 307 K CA 2.410 58.693 56.287 -0.006 0.000 0.977 307 K CB 0.475 32.972 32.500 -0.005 0.000 0.792 307 K HN 0.174 8.434 8.250 0.016 0.000 0.469 308 V N 0.464 120.357 119.914 -0.034 0.000 2.535 308 V HA -0.223 3.867 4.120 -0.050 0.000 0.246 308 V C 1.423 177.459 176.094 -0.096 0.000 1.045 308 V CA 2.660 64.927 62.300 -0.054 0.000 1.058 308 V CB -0.022 31.774 31.823 -0.045 0.000 0.689 308 V HN -0.328 7.848 8.190 -0.023 0.000 0.461 309 S N -1.046 114.586 115.700 -0.113 0.000 2.392 309 S HA -0.336 3.992 4.470 -0.237 0.000 0.232 309 S C 1.791 176.163 174.600 -0.379 0.000 1.041 309 S CA 3.165 61.222 58.200 -0.237 0.000 1.026 309 S CB -0.449 62.632 63.200 -0.197 0.000 0.845 309 S HN 0.209 8.476 8.310 -0.070 0.000 0.465 310 R N -4.338 116.049 120.500 -0.188 0.000 2.161 310 R HA -0.111 4.146 4.340 -0.139 0.000 0.213 310 R C 1.282 177.531 176.300 -0.084 0.000 1.055 310 R CA 2.251 58.295 56.100 -0.094 0.000 0.996 310 R CB -0.673 29.640 30.300 0.022 0.000 0.901 310 R HN -0.084 8.107 8.270 -0.099 0.019 0.456 311 D N 0.601 120.951 120.400 -0.082 0.000 2.123 311 D HA -0.285 4.334 4.640 -0.034 0.000 0.196 311 D C 1.573 177.840 176.300 -0.054 0.000 0.992 311 D CA 3.404 57.372 54.000 -0.054 0.000 0.833 311 D CB -0.129 40.642 40.800 -0.048 0.000 0.954 311 D HN -0.289 7.901 8.370 -0.088 0.128 0.455 312 E N -1.509 118.638 120.200 -0.090 0.000 2.112 312 E HA -0.187 4.130 4.350 -0.056 0.000 0.190 312 E C 2.172 178.725 176.600 -0.080 0.000 0.979 312 E CA 2.321 58.671 56.400 -0.083 0.000 0.814 312 E CB -1.015 28.625 29.700 -0.101 0.000 0.762 312 E HN -0.292 7.996 8.360 -0.119 0.000 0.460 313 A N -0.007 122.738 122.820 -0.126 0.000 1.908 313 A HA -0.291 3.994 4.320 -0.058 0.000 0.218 313 A C 1.965 179.569 177.584 0.033 0.000 1.181 313 A CA 2.921 54.923 52.037 -0.058 0.000 0.627 313 A CB -0.617 18.345 19.000 -0.064 0.000 0.818 313 A HN -0.740 7.219 8.150 -0.193 0.075 0.445 314 V N -1.505 118.430 119.914 0.035 0.000 2.229 314 V HA -0.536 3.642 4.120 0.096 0.000 0.243 314 V C 1.881 178.023 176.094 0.080 0.000 1.042 314 V CA 4.463 66.810 62.300 0.079 0.000 1.000 314 V CB -0.164 31.717 31.823 0.097 0.000 0.637 314 V HN -0.157 8.036 8.190 0.005 0.000 0.446 315 N N -1.589 117.136 118.700 0.041 0.000 2.061 315 N HA -0.404 4.347 4.740 0.019 0.000 0.193 315 N C 2.189 177.677 175.510 -0.036 0.000 1.030 315 N CA 3.207 56.260 53.050 0.005 0.000 0.856 315 N CB 0.169 38.651 38.487 -0.009 0.000 1.023 315 N HN -0.786 7.611 8.380 0.029 0.000 0.424 316 K N -1.423 118.960 120.400 -0.027 0.000 2.071 316 K HA -0.399 3.896 4.320 -0.041 0.000 0.217 316 K C 2.305 178.875 176.600 -0.049 0.000 1.054 316 K CA 2.892 59.159 56.287 -0.034 0.000 0.937 316 K CB -0.481 32.006 32.500 -0.020 0.000 0.719 316 K HN 0.086 8.212 8.250 -0.021 0.111 0.454 317 I N -1.398 119.157 120.570 -0.025 0.000 2.087 317 I HA -0.543 3.624 4.170 -0.005 0.000 0.240 317 I C 1.660 177.641 176.117 -0.226 0.000 1.054 317 I CA 3.547 64.827 61.300 -0.035 0.000 1.311 317 I CB -0.423 37.642 38.000 0.108 0.000 1.024 317 I HN -0.552 7.669 8.210 0.012 -0.003 0.402 318 R N -0.928 119.311 120.500 -0.435 0.000 2.198 318 R HA -0.363 3.115 4.340 -1.436 0.000 0.258 318 R C 2.174 178.260 176.300 -0.357 0.000 1.173 318 R CA 2.989 58.662 56.100 -0.713 0.000 0.991 318 R CB -0.419 29.598 30.300 -0.471 0.000 0.879 318 R HN -0.282 7.819 8.270 -0.283 0.000 0.460 319 L N -4.249 116.861 121.223 -0.189 0.000 2.202 319 L HA -0.113 4.171 4.340 -0.094 0.000 0.205 319 L C 1.594 178.432 176.870 -0.053 0.000 1.083 319 L CA 2.175 56.957 54.840 -0.097 0.000 0.790 319 L CB -0.013 42.009 42.059 -0.061 0.000 0.942 319 L HN -0.158 7.815 8.230 -0.167 0.157 0.452 320 D N -0.057 120.315 120.400 -0.046 0.000 2.075 320 D HA -0.145 4.658 4.640 0.021 -0.150 0.196 320 D C 2.804 179.137 176.300 0.054 0.000 0.985 320 D CA 3.052 57.056 54.000 0.007 0.000 0.834 320 D CB 0.253 41.056 40.800 0.005 0.000 0.987 320 D HN -0.196 8.033 8.370 -0.070 0.099 0.452 321 T N -1.075 113.507 114.554 0.046 0.000 2.685 321 T HA -0.501 3.989 4.350 0.234 0.000 0.268 321 T C 1.525 176.314 174.700 0.149 0.000 1.034 321 T CA 4.050 66.240 62.100 0.149 0.000 1.149 321 T CB -0.368 68.611 68.868 0.185 0.000 0.860 321 T HN -0.053 8.184 8.240 -0.005 0.000 0.449 322 E N 1.867 122.089 120.200 0.037 0.000 2.171 322 E HA -0.344 4.038 4.350 0.053 0.000 0.197 322 E C 2.113 178.760 176.600 0.079 0.000 0.997 322 E CA 2.755 59.178 56.400 0.038 0.000 0.810 322 E CB -0.814 28.875 29.700 -0.019 0.000 0.738 322 E HN 0.017 8.342 8.360 -0.049 0.005 0.467 323 E N -2.632 117.624 120.200 0.093 0.000 2.385 323 E HA -0.080 4.318 4.350 0.080 0.000 0.194 323 E C 1.205 177.901 176.600 0.161 0.000 1.013 323 E CA 0.928 57.390 56.400 0.103 0.000 0.866 323 E CB 0.333 30.082 29.700 0.081 0.000 0.832 323 E HN -0.140 8.122 8.360 0.082 0.147 0.500 324 H N -0.889 118.247 119.070 0.109 0.000 2.547 324 H HA -0.021 4.615 4.556 0.135 0.000 0.272 324 H C 1.092 176.560 175.328 0.233 0.000 0.971 324 H CA 2.332 58.477 56.048 0.161 0.000 1.245 324 H CB 1.003 30.870 29.762 0.176 0.000 1.440 324 H HN -0.272 7.973 8.280 0.269 0.196 0.540 325 L N -0.967 120.387 121.223 0.217 0.000 2.187 325 L HA -0.039 4.488 4.340 0.310 0.000 0.197 325 L C 1.041 178.053 176.870 0.236 0.000 1.090 325 L CA 1.989 56.977 54.840 0.247 0.000 0.781 325 L CB 0.348 42.530 42.059 0.205 0.000 0.956 325 L HN 0.587 8.955 8.230 0.230 0.000 0.463 326 K N -0.658 119.830 120.400 0.146 0.000 2.293 326 K HA -0.480 3.919 4.320 0.133 0.000 0.204 326 K C 1.324 177.990 176.600 0.110 0.000 1.045 326 K CA 3.193 59.553 56.287 0.122 0.000 0.933 326 K CB -0.121 32.425 32.500 0.078 0.000 0.736 326 K HN -0.600 7.724 8.250 0.123 0.000 0.463 327 E N -4.468 115.777 120.200 0.075 0.000 2.076 327 E HA -0.194 4.166 4.350 0.017 0.000 0.190 327 E C 1.203 177.772 176.600 -0.051 0.000 0.979 327 E CA 2.092 58.499 56.400 0.011 0.000 0.807 327 E CB -0.568 29.127 29.700 -0.009 0.000 0.761 327 E HN -0.069 8.282 8.360 0.084 0.059 0.454 328 K N -0.015 120.333 120.400 -0.087 0.000 2.148 328 K HA -0.163 3.940 4.320 -0.362 0.000 0.204 328 K C 0.334 176.630 176.600 -0.506 0.000 1.050 328 K CA 1.817 57.886 56.287 -0.364 0.000 0.942 328 K CB 0.826 32.982 32.500 -0.573 0.000 0.724 328 K HN -0.358 7.789 8.250 -0.007 0.098 0.446 329 F N -1.634 118.255 119.950 -0.101 0.000 2.366 329 F HA 0.412 4.895 4.527 -0.073 0.000 0.357 329 F C -2.032 173.744 175.800 -0.041 0.000 1.107 329 F CA -3.652 54.307 58.000 -0.068 0.000 1.208 329 F CB -0.475 38.493 39.000 -0.055 0.000 1.464 329 F HN -0.387 8.138 8.300 0.402 0.017 0.501 330 P HA -0.067 4.385 4.420 0.052 0.000 0.223 330 P C 0.041 177.373 177.300 0.053 0.000 1.151 330 P CA 0.862 63.989 63.100 0.045 0.000 0.787 330 P CB 0.470 32.171 31.700 0.002 0.000 0.788 331 E N -2.000 118.239 120.200 0.064 0.000 2.170 331 E HA -0.119 4.254 4.350 0.039 0.000 0.191 331 E C -0.472 176.169 176.600 0.069 0.000 0.981 331 E CA 0.343 56.777 56.400 0.055 0.000 0.830 331 E CB -0.456 29.271 29.700 0.046 0.000 0.775 331 E HN 0.150 8.515 8.360 0.071 0.038 0.470 332 V N -0.632 119.346 119.914 0.106 0.000 3.096 332 V HA -0.172 3.979 4.120 0.051 0.000 0.306 332 V C -0.143 175.983 176.094 0.053 0.000 1.088 332 V CA 0.827 63.170 62.300 0.071 0.000 1.129 332 V CB 0.661 32.516 31.823 0.053 0.000 1.014 332 V HN -0.722 7.470 8.190 0.160 0.094 0.486 333 D N 1.621 122.044 120.400 0.038 0.000 2.264 333 D HA 0.037 4.716 4.640 0.065 0.000 0.249 333 D C 1.163 177.501 176.300 0.063 0.000 1.070 333 D CA 0.045 54.084 54.000 0.064 0.000 0.912 333 D CB 2.179 43.040 40.800 0.102 0.000 1.193 333 D HN 0.175 8.557 8.370 0.021 0.000 0.427 334 Q N 5.935 125.788 119.800 0.087 0.000 2.181 334 Q HA -0.256 4.119 4.340 0.059 0.000 0.205 334 Q C 0.823 176.897 176.000 0.123 0.000 0.980 334 Q CA 3.092 58.947 55.803 0.087 0.000 0.862 334 Q CB -0.110 28.680 28.738 0.085 0.000 0.905 334 Q HN 0.548 8.871 8.270 0.089 0.000 0.429 335 F N -1.506 118.451 119.950 0.012 0.000 2.546 335 F HA -0.168 4.371 4.527 0.020 0.000 0.298 335 F C 0.774 176.584 175.800 0.017 0.000 1.120 335 F CA 1.177 59.188 58.000 0.017 0.000 1.456 335 F CB -0.236 38.776 39.000 0.019 0.000 1.088 335 F HN -0.705 7.946 8.300 0.273 -0.188 0.572 336 E N -1.511 118.563 120.200 -0.210 0.000 2.318 336 E HA -0.110 3.924 4.350 -0.526 0.000 0.193 336 E C 1.238 177.709 176.600 -0.216 0.000 0.998 336 E CA 1.769 57.981 56.400 -0.313 0.000 0.859 336 E CB -0.652 28.932 29.700 -0.194 0.000 0.812 336 E HN 0.024 8.164 8.360 -0.033 0.200 0.492 337 I N -1.163 119.338 120.570 -0.115 0.000 2.852 337 I HA -0.247 3.867 4.170 -0.094 0.000 0.264 337 I C 1.526 177.645 176.117 0.003 0.000 1.179 337 I CA 2.443 63.709 61.300 -0.057 0.000 1.480 337 I CB 0.347 38.343 38.000 -0.006 0.000 1.111 337 I HN -0.665 7.350 8.210 -0.070 0.153 0.441 338 I N 0.566 121.135 120.570 -0.002 0.000 2.405 338 I HA -0.363 3.842 4.170 0.058 0.000 0.236 338 I C 1.354 177.508 176.117 0.062 0.000 1.071 338 I CA 3.169 64.499 61.300 0.050 0.000 1.398 338 I CB 0.152 38.203 38.000 0.085 0.000 1.162 338 I HN -0.626 7.569 8.210 -0.026 0.000 0.432 339 E N -0.893 119.284 120.200 -0.037 0.000 2.208 339 E HA -0.450 3.940 4.350 0.066 0.000 0.202 339 E C 1.980 178.553 176.600 -0.045 0.000 1.014 339 E CA 3.562 59.923 56.400 -0.065 0.000 0.819 339 E CB -0.509 28.971 29.700 -0.367 0.000 0.735 339 E HN -0.328 7.986 8.360 -0.077 0.000 0.469 340 S N -1.200 114.453 115.700 -0.079 0.000 2.348 340 S HA -0.329 4.099 4.470 -0.070 0.000 0.221 340 S C 1.872 176.498 174.600 0.043 0.000 1.033 340 S CA 2.684 60.858 58.200 -0.043 0.000 1.010 340 S CB -0.351 62.804 63.200 -0.076 0.000 0.891 340 S HN -0.621 7.584 8.310 -0.134 0.025 0.442 341 F N 4.112 124.045 119.950 -0.028 0.000 2.063 341 F HA -0.470 4.067 4.527 0.017 0.000 0.298 341 F C 1.299 177.114 175.800 0.025 0.000 1.109 341 F CA 3.663 61.669 58.000 0.011 0.000 1.212 341 F CB 0.067 39.082 39.000 0.025 0.000 0.973 341 F HN -0.572 7.789 8.300 0.227 0.075 0.480 342 N N -1.155 117.703 118.700 0.264 0.000 2.064 342 N HA -0.513 4.371 4.740 0.240 0.000 0.200 342 N C 2.008 177.507 175.510 -0.018 0.000 1.028 342 N CA 3.966 57.105 53.050 0.147 0.000 0.880 342 N CB -0.362 38.206 38.487 0.136 0.000 1.062 342 N HN -0.570 8.024 8.380 0.356 0.000 0.454 343 I N -1.803 118.751 120.570 -0.025 0.000 2.264 343 I HA -0.355 3.801 4.170 -0.024 0.000 0.248 343 I C 1.910 177.972 176.117 -0.091 0.000 1.111 343 I CA 3.458 64.732 61.300 -0.043 0.000 1.382 343 I CB -0.396 37.585 38.000 -0.031 0.000 1.060 343 I HN -0.625 7.586 8.210 0.002 0.000 0.418 344 V N 0.224 120.032 119.914 -0.176 0.000 2.270 344 V HA -0.528 3.511 4.120 -0.134 0.000 0.245 344 V C 1.390 177.319 176.094 -0.275 0.000 1.043 344 V CA 3.297 65.457 62.300 -0.234 0.000 1.014 344 V CB -0.908 30.724 31.823 -0.318 0.000 0.645 344 V HN -0.262 7.704 8.190 -0.177 0.118 0.447 345 A N -0.751 121.784 122.820 -0.475 0.000 1.852 345 A HA -0.457 3.691 4.320 -0.287 0.000 0.217 345 A C 1.771 179.414 177.584 0.099 0.000 1.215 345 A CA 3.531 55.423 52.037 -0.241 0.000 0.641 345 A CB -0.898 18.015 19.000 -0.146 0.000 0.838 345 A HN 0.415 8.027 8.150 -0.719 0.106 0.450 346 K N -2.384 118.061 120.400 0.075 0.000 2.127 346 K HA -0.462 3.940 4.320 0.136 0.000 0.208 346 K C 2.099 178.762 176.600 0.105 0.000 1.047 346 K CA 3.144 59.489 56.287 0.096 0.000 0.927 346 K CB -0.649 31.857 32.500 0.009 0.000 0.716 346 K HN -0.583 7.666 8.250 -0.000 0.000 0.450 347 E N -0.311 119.910 120.200 0.034 0.000 2.058 347 E HA -0.292 4.076 4.350 0.029 0.000 0.194 347 E C 2.394 179.018 176.600 0.039 0.000 0.997 347 E CA 2.596 59.011 56.400 0.023 0.000 0.801 347 E CB -0.428 29.266 29.700 -0.012 0.000 0.746 347 E HN -0.719 7.536 8.360 -0.009 0.100 0.450 348 V N -0.550 119.370 119.914 0.009 0.000 2.223 348 V HA -0.538 3.591 4.120 0.015 0.000 0.244 348 V C 2.086 178.124 176.094 -0.093 0.000 1.045 348 V CA 4.636 66.899 62.300 -0.061 0.000 1.000 348 V CB -0.196 31.508 31.823 -0.199 0.000 0.635 348 V HN -0.400 7.704 8.190 -0.015 0.077 0.445 349 F N -1.125 118.769 119.950 -0.093 0.000 2.053 349 F HA -0.556 3.956 4.527 -0.025 0.000 0.295 349 F C 1.914 177.688 175.800 -0.043 0.000 1.102 349 F CA 4.633 62.613 58.000 -0.033 0.000 1.225 349 F CB -0.629 38.392 39.000 0.036 0.000 0.961 349 F HN -0.518 7.870 8.300 0.146 0.000 0.495 350 R N -1.858 118.757 120.500 0.191 0.000 2.133 350 R HA -0.561 3.847 4.340 0.113 0.000 0.245 350 R C 2.287 178.619 176.300 0.053 0.000 1.137 350 R CA 3.623 59.785 56.100 0.103 0.000 0.947 350 R CB -0.310 30.034 30.300 0.072 0.000 0.865 350 R HN -0.463 7.940 8.270 0.222 0.000 0.437 351 S N -1.749 113.978 115.700 0.046 0.000 2.400 351 S HA -0.229 4.269 4.470 0.048 0.000 0.232 351 S C 2.429 177.052 174.600 0.038 0.000 1.025 351 S CA 3.554 61.791 58.200 0.063 0.000 0.993 351 S CB -0.423 62.861 63.200 0.141 0.000 0.808 351 S HN -0.261 8.008 8.310 0.052 0.072 0.478 352 I N 1.708 122.226 120.570 -0.087 0.000 2.546 352 I HA -0.328 3.765 4.170 -0.129 0.000 0.255 352 I C 1.357 177.354 176.117 -0.199 0.000 1.163 352 I CA 3.154 64.293 61.300 -0.268 0.000 1.457 352 I CB 0.049 37.595 38.000 -0.758 0.000 1.092 352 I HN -0.243 7.759 8.210 -0.117 0.138 0.434 353 I N -0.954 119.581 120.570 -0.059 0.000 3.001 353 I HA -0.162 4.116 4.170 0.035 -0.087 0.268 353 I C 1.573 177.692 176.117 0.004 0.000 1.267 353 I CA -0.354 60.959 61.300 0.023 0.000 1.472 353 I CB -2.155 35.904 38.000 0.098 0.000 1.089 353 I HN 0.144 8.205 8.210 -0.017 0.139 0.468 354 L N -0.412 120.804 121.223 -0.013 0.000 2.478 354 L HA -0.114 4.216 4.340 -0.017 0.000 0.223 354 L C 0.660 177.517 176.870 -0.021 0.000 1.140 354 L CA 1.853 56.684 54.840 -0.014 0.000 0.842 354 L CB 0.178 42.233 42.059 -0.007 0.000 0.953 354 L HN -0.688 7.353 8.230 -0.016 0.180 0.452 355 N N -2.016 116.664 118.700 -0.033 0.000 2.351 355 N HA 0.098 4.824 4.740 -0.023 0.000 0.254 355 N C -1.717 173.775 175.510 -0.029 0.000 1.241 355 N CA 0.009 53.039 53.050 -0.034 0.000 0.883 355 N CB 1.225 39.686 38.487 -0.042 0.000 1.202 355 N HN -0.539 7.639 8.380 -0.050 0.173 0.512 356 E N -2.243 117.957 120.200 0.000 0.000 2.649 356 E HA 0.039 4.425 4.350 0.061 0.000 0.308 356 E C -2.235 174.467 176.600 0.170 0.000 1.017 356 E CA -0.167 56.269 56.400 0.059 0.000 0.848 356 E CB 1.317 31.030 29.700 0.022 0.000 1.240 356 E HN -0.728 7.567 8.360 0.002 0.066 0.421 357 Y N 0.362 120.671 120.300 0.016 0.000 3.790 357 Y HA -0.400 4.166 4.550 0.027 0.000 0.226 357 Y C -2.013 173.898 175.900 0.017 0.000 1.257 357 Y CA 0.379 58.494 58.100 0.026 0.000 1.765 357 Y CB -1.427 37.060 38.460 0.045 0.000 1.552 357 Y HN 0.498 8.894 8.280 0.193 0.000 0.650 358 K N -1.617 118.743 120.400 -0.068 0.000 2.372 358 K HA 0.436 4.602 4.320 -0.257 0.000 0.251 358 K C -1.171 175.376 176.600 -0.088 0.000 1.055 358 K CA -1.367 54.838 56.287 -0.137 0.000 0.879 358 K CB 2.686 35.140 32.500 -0.076 0.000 1.384 358 K HN -0.197 8.051 8.250 0.018 0.013 0.465 359 R N 0.162 120.611 120.500 -0.084 0.000 2.548 359 R HA 0.094 4.412 4.340 -0.037 0.000 0.280 359 R C -0.423 175.852 176.300 -0.042 0.000 1.061 359 R CA 0.101 56.169 56.100 -0.053 0.000 0.915 359 R CB 1.811 32.076 30.300 -0.057 0.000 1.210 359 R HN 0.356 8.568 8.270 -0.096 0.000 0.442 360 C N 4.276 123.559 119.300 -0.028 0.000 4.235 360 C HA -0.196 4.253 4.460 -0.019 0.000 0.301 360 C C 0.377 175.352 174.990 -0.025 0.000 1.409 360 C CA 0.119 59.123 59.018 -0.023 0.000 2.024 360 C CB -0.436 27.290 27.740 -0.023 0.000 1.286 360 C HN 0.935 9.151 8.230 -0.023 0.000 0.746 361 D N -0.142 120.243 120.400 -0.026 0.000 2.133 361 D HA -0.216 4.407 4.640 -0.029 0.000 0.192 361 D C 0.852 177.139 176.300 -0.021 0.000 1.001 361 D CA 1.728 55.713 54.000 -0.025 0.000 0.844 361 D CB 0.334 41.120 40.800 -0.023 0.000 0.944 361 D HN 0.144 8.495 8.370 -0.025 0.005 0.447 362 G N -1.658 107.131 108.800 -0.018 0.000 2.225 362 G HA2 -0.064 3.887 3.960 -0.015 0.000 0.184 362 G HA3 -0.064 3.886 3.960 -0.016 0.000 0.184 362 G C -1.679 173.212 174.900 -0.015 0.000 2.549 362 G CA -0.709 44.382 45.100 -0.016 0.000 0.925 362 G HN -0.358 7.921 8.290 -0.018 0.000 0.550 363 R N 2.427 122.919 120.500 -0.013 0.000 2.767 363 R HA -0.256 4.076 4.340 -0.012 0.000 0.264 363 R C -1.150 175.142 176.300 -0.013 0.000 0.987 363 R CA 0.481 56.574 56.100 -0.012 0.000 1.114 363 R CB 0.463 30.757 30.300 -0.010 0.000 0.976 363 R HN 0.099 8.361 8.270 -0.013 0.000 0.437 364 D N -0.445 119.948 120.400 -0.012 0.000 2.671 364 D HA 0.218 4.851 4.640 -0.013 0.000 0.232 364 D C -0.819 175.474 176.300 -0.012 0.000 1.114 364 D CA -0.256 53.736 54.000 -0.013 0.000 0.858 364 D CB 2.309 43.100 40.800 -0.015 0.000 1.544 364 D HN 0.038 8.401 8.370 -0.012 0.000 0.471 365 S N 0.820 116.514 115.700 -0.011 0.000 2.502 365 S HA 0.201 4.665 4.470 -0.009 0.000 0.228 365 S C 0.983 175.576 174.600 -0.010 0.000 1.061 365 S CA 0.425 58.619 58.200 -0.010 0.000 0.935 365 S CB 0.460 63.655 63.200 -0.009 0.000 0.809 365 S HN 0.371 8.674 8.310 -0.012 0.000 0.510 366 G N 2.374 111.166 108.800 -0.012 0.000 2.736 366 G HA2 0.283 4.237 3.960 -0.011 0.000 0.229 366 G HA3 0.283 4.236 3.960 -0.013 0.000 0.229 366 G C -2.398 172.494 174.900 -0.014 0.000 1.380 366 G CA -0.876 44.217 45.100 -0.012 0.000 1.040 366 G HN -0.408 7.874 8.290 -0.012 0.000 0.568 367 P HA 0.215 4.624 4.420 -0.018 0.000 0.271 367 P C -0.673 176.613 177.300 -0.022 0.000 1.220 367 P CA -0.027 63.062 63.100 -0.018 0.000 0.768 367 P CB 0.737 32.426 31.700 -0.018 0.000 0.848 368 S N 2.454 118.139 115.700 -0.024 0.000 2.356 368 S HA -0.025 4.428 4.470 -0.028 0.000 0.219 368 S C 0.906 175.484 174.600 -0.036 0.000 1.036 368 S CA 1.653 59.836 58.200 -0.029 0.000 0.965 368 S CB 0.261 63.444 63.200 -0.028 0.000 0.864 368 S HN 0.275 8.571 8.310 -0.023 0.000 0.471 369 S N 1.560 117.238 115.700 -0.037 0.000 2.488 369 S HA 0.157 4.596 4.470 -0.052 0.000 0.310 369 S C -0.993 173.584 174.600 -0.038 0.000 1.093 369 S CA -0.683 57.490 58.200 -0.044 0.000 1.129 369 S CB -0.321 62.850 63.200 -0.048 0.000 0.989 369 S HN -0.247 8.043 8.310 -0.032 0.000 0.479 370 G N 0.000 108.777 108.800 -0.038 0.000 5.446 370 G HA2 0.000 nan 3.960 nan 0.000 0.244 370 G HA3 0.000 3.944 3.960 -0.027 0.000 0.244 370 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 370 G HN 0.000 8.265 8.290 -0.041 0.000 0.925