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 3g76_1_C DATA FIRST_RESID 253 DATA SEQUENCE STNLPRNPSM ADYEARIFTF GTWIYSVNKE QLARAGFYAL GEGDKVKCFH DATA SEQUENCE CGGGLTDWKP SEDPWEQHAK WYPGCKYLLE QKGQEYINNI HLTHSL 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 253 S HA 0.000 nan 4.470 nan 0.000 0.327 253 S C 0.000 174.618 174.600 0.030 0.000 1.055 253 S CA 0.000 58.217 58.200 0.029 0.000 1.107 253 S CB 0.000 63.213 63.200 0.022 0.000 0.593 254 T N -0.017 114.559 114.554 0.036 0.000 2.864 254 T HA 0.653 5.002 4.350 -0.001 0.000 0.289 254 T C 0.146 174.876 174.700 0.050 0.000 1.082 254 T CA -0.402 61.719 62.100 0.035 0.000 1.009 254 T CB 1.538 70.424 68.868 0.029 0.000 1.234 254 T HN 0.151 nan 8.240 nan 0.000 0.526 255 N N -1.155 117.569 118.700 0.040 0.000 3.018 255 N HA -0.115 4.624 4.740 -0.001 0.000 0.209 255 N C -0.615 174.895 175.510 -0.000 0.000 0.928 255 N CA -0.141 52.938 53.050 0.049 0.000 1.032 255 N CB -1.071 37.489 38.487 0.121 0.000 1.036 255 N HN 0.566 nan 8.380 nan 0.000 0.552 256 L N 2.306 123.516 121.223 -0.022 0.000 2.593 256 L HA 0.053 4.392 4.340 -0.001 0.000 0.287 256 L C -1.610 175.098 176.870 -0.269 0.000 1.243 256 L CA -0.607 54.197 54.840 -0.061 0.000 0.890 256 L CB -0.036 42.017 42.059 -0.010 0.000 1.134 256 L HN -0.041 nan 8.230 nan 0.000 0.502 257 P HA -0.094 nan 4.420 nan 0.000 0.259 257 P C 0.189 177.381 177.300 -0.180 0.000 1.155 257 P CA 0.454 63.374 63.100 -0.301 0.000 0.759 257 P CB 0.372 32.162 31.700 0.150 0.000 0.753 258 R N 2.383 122.757 120.500 -0.210 0.000 2.148 258 R HA -0.096 4.243 4.340 -0.001 0.000 0.227 258 R C 0.459 176.731 176.300 -0.047 0.000 1.103 258 R CA 1.013 57.050 56.100 -0.106 0.000 0.983 258 R CB 0.009 30.255 30.300 -0.090 0.000 0.874 258 R HN 0.428 nan 8.270 nan 0.000 0.451 259 N N -0.261 118.424 118.700 -0.024 0.000 2.664 259 N HA 0.140 4.879 4.740 -0.001 0.000 0.257 259 N C -2.402 173.112 175.510 0.008 0.000 1.108 259 N CA -2.089 50.946 53.050 -0.025 0.000 0.822 259 N CB 1.738 40.185 38.487 -0.067 0.000 1.199 259 N HN -0.152 nan 8.380 nan 0.000 0.529 260 P HA 0.061 nan 4.420 nan 0.000 0.249 260 P C 0.382 177.639 177.300 -0.072 0.000 1.241 260 P CA 0.390 63.496 63.100 0.010 0.000 0.781 260 P CB 0.068 31.774 31.700 0.009 0.000 1.088 261 S N -2.420 113.210 115.700 -0.117 0.000 2.535 261 S HA 0.189 4.658 4.470 -0.001 0.000 0.214 261 S C 1.384 175.829 174.600 -0.258 0.000 0.980 261 S CA -0.069 58.031 58.200 -0.167 0.000 0.907 261 S CB -0.381 62.728 63.200 -0.151 0.000 0.790 261 S HN -0.105 nan 8.310 nan 0.000 0.510 262 M N 1.165 120.576 119.600 -0.314 0.000 2.405 262 M HA 0.490 4.969 4.480 -0.001 0.000 0.292 262 M C 1.689 177.578 176.300 -0.686 0.000 1.111 262 M CA -0.147 54.873 55.300 -0.466 0.000 0.979 262 M CB -0.337 31.848 32.600 -0.692 0.000 1.426 262 M HN 0.485 nan 8.290 nan 0.000 0.509 263 A N 0.212 122.621 122.820 -0.685 0.000 2.015 263 A HA -0.070 4.249 4.320 -0.001 0.000 0.219 263 A C 0.608 177.708 177.584 -0.808 0.000 1.163 263 A CA 1.053 52.412 52.037 -1.130 0.000 0.646 263 A CB -0.257 18.494 19.000 -0.415 0.000 0.806 263 A HN 0.380 nan 8.150 nan 0.000 0.448 264 D N -1.417 118.718 120.400 -0.442 0.000 2.274 264 D HA 0.235 4.874 4.640 -0.001 0.000 0.239 264 D C 0.421 176.639 176.300 -0.136 0.000 1.104 264 D CA -0.462 53.410 54.000 -0.214 0.000 0.840 264 D CB 0.850 41.582 40.800 -0.114 0.000 1.100 264 D HN 0.323 nan 8.370 nan 0.000 0.477 265 Y N 2.753 122.963 120.300 -0.150 0.000 2.133 265 Y HA -0.392 4.157 4.550 -0.001 0.000 0.279 265 Y C 2.031 177.915 175.900 -0.026 0.000 1.209 265 Y CA 2.125 60.186 58.100 -0.066 0.000 1.152 265 Y CB 0.249 38.708 38.460 -0.000 0.000 0.961 265 Y HN 0.378 nan 8.280 nan 0.000 0.512 266 E N 0.092 120.387 120.200 0.158 0.000 2.038 266 E HA -0.216 4.133 4.350 -0.001 0.000 0.195 266 E C 2.368 179.009 176.600 0.068 0.000 1.000 266 E CA 1.507 57.988 56.400 0.135 0.000 0.803 266 E CB -0.708 29.080 29.700 0.146 0.000 0.750 266 E HN 0.547 nan 8.360 nan 0.000 0.448 267 A N 0.633 123.439 122.820 -0.024 0.000 2.032 267 A HA -0.267 4.052 4.320 -0.001 0.000 0.221 267 A C 2.015 179.523 177.584 -0.125 0.000 1.165 267 A CA 1.800 53.772 52.037 -0.109 0.000 0.645 267 A CB -0.400 18.463 19.000 -0.228 0.000 0.807 267 A HN 0.129 nan 8.150 nan 0.000 0.453 268 R N -0.656 119.723 120.500 -0.202 0.000 2.048 268 R HA 0.002 4.341 4.340 -0.001 0.000 0.224 268 R C 2.026 178.175 176.300 -0.252 0.000 1.163 268 R CA 1.344 57.291 56.100 -0.257 0.000 0.956 268 R CB -0.743 29.391 30.300 -0.277 0.000 0.849 268 R HN 0.653 nan 8.270 nan 0.000 0.435 269 I N -0.991 119.404 120.570 -0.292 0.000 2.657 269 I HA -0.188 3.981 4.170 -0.001 0.000 0.261 269 I C 1.995 178.104 176.117 -0.015 0.000 1.212 269 I CA 1.296 62.521 61.300 -0.125 0.000 1.453 269 I CB -0.708 37.190 38.000 -0.169 0.000 1.092 269 I HN -0.004 nan 8.210 nan 0.000 0.452 270 F N 2.167 122.032 119.950 -0.143 0.000 2.171 270 F HA -0.266 4.260 4.527 -0.002 0.000 0.300 270 F C 2.760 178.501 175.800 -0.099 0.000 1.090 270 F CA 2.091 60.036 58.000 -0.092 0.000 1.293 270 F CB -0.095 38.846 39.000 -0.098 0.000 1.013 270 F HN 0.320 nan 8.300 nan 0.000 0.486 271 T N -2.439 112.148 114.554 0.056 0.000 2.937 271 T HA -0.128 4.221 4.350 -0.001 0.000 0.260 271 T C 1.312 175.956 174.700 -0.093 0.000 1.051 271 T CA 0.618 62.672 62.100 -0.076 0.000 1.141 271 T CB -1.113 67.595 68.868 -0.267 0.000 0.879 271 T HN 0.202 nan 8.240 nan 0.000 0.459 272 F N 2.149 122.103 119.950 0.007 0.000 2.798 272 F HA 0.413 4.939 4.527 -0.002 0.000 0.324 272 F C 1.931 177.771 175.800 0.065 0.000 1.210 272 F CA -0.676 57.314 58.000 -0.017 0.000 1.379 272 F CB -0.169 38.655 39.000 -0.294 0.000 1.368 272 F HN 0.345 nan 8.300 nan 0.000 0.565 273 G N -0.223 108.702 108.800 0.208 0.000 2.510 273 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.212 273 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.212 273 G C 1.446 176.438 174.900 0.153 0.000 1.151 273 G CA 0.717 45.892 45.100 0.125 0.000 0.817 273 G HN 0.391 nan 8.290 nan 0.000 0.534 274 T N -3.591 111.078 114.554 0.193 0.000 3.186 274 T HA 0.152 4.501 4.350 -0.001 0.000 0.257 274 T C 0.468 175.286 174.700 0.197 0.000 1.029 274 T CA -0.719 61.470 62.100 0.148 0.000 0.916 274 T CB -0.252 68.678 68.868 0.104 0.000 1.041 274 T HN 0.272 nan 8.240 nan 0.000 0.562 275 W N 3.230 124.584 121.300 0.091 0.000 2.397 275 W HA 0.218 4.877 4.660 -0.001 0.000 0.327 275 W C 0.477 176.969 176.519 -0.045 0.000 1.421 275 W CA -0.817 56.591 57.345 0.106 0.000 1.288 275 W CB 0.345 29.911 29.460 0.176 0.000 1.312 275 W HN 0.456 nan 8.180 nan 0.000 0.559 276 I N 3.564 123.718 120.570 -0.692 0.000 3.883 276 I HA 0.147 4.316 4.170 -0.001 0.000 0.326 276 I C -0.356 175.240 176.117 -0.868 0.000 1.283 276 I CA -0.194 60.675 61.300 -0.719 0.000 1.161 276 I CB -0.485 37.079 38.000 -0.726 0.000 1.012 276 I HN 0.132 nan 8.210 nan 0.000 0.421 277 Y N 1.464 121.283 120.300 -0.802 0.000 2.354 277 Y HA 0.348 4.897 4.550 -0.002 0.000 0.322 277 Y C 1.851 177.697 175.900 -0.090 0.000 1.253 277 Y CA -0.379 57.447 58.100 -0.457 0.000 1.272 277 Y CB 1.130 39.247 38.460 -0.573 0.000 1.255 277 Y HN 0.019 nan 8.280 nan 0.000 0.500 278 S N -0.732 115.046 115.700 0.129 0.000 2.562 278 S HA 0.005 4.475 4.470 -0.001 0.000 0.221 278 S C 0.346 175.024 174.600 0.130 0.000 0.975 278 S CA -0.031 58.235 58.200 0.111 0.000 0.918 278 S CB -1.052 62.192 63.200 0.073 0.000 0.772 278 S HN 0.468 nan 8.310 nan 0.000 0.531 279 V N 1.686 121.709 119.914 0.182 0.000 2.421 279 V HA 0.283 4.402 4.120 -0.001 0.000 0.271 279 V C 0.345 176.426 176.094 -0.022 0.000 1.031 279 V CA -1.051 61.281 62.300 0.052 0.000 1.032 279 V CB -0.520 31.264 31.823 -0.066 0.000 1.009 279 V HN 0.299 nan 8.190 nan 0.000 0.477 280 N N 5.322 123.967 118.700 -0.092 0.000 2.332 280 N HA -0.078 4.661 4.740 -0.001 0.000 0.274 280 N C 1.301 176.591 175.510 -0.366 0.000 1.351 280 N CA 0.814 53.781 53.050 -0.138 0.000 0.875 280 N CB 0.753 39.195 38.487 -0.075 0.000 1.140 280 N HN 0.942 nan 8.380 nan 0.000 0.489 281 K N 2.781 122.910 120.400 -0.452 0.000 2.211 281 K HA -0.123 4.196 4.320 -0.001 0.000 0.203 281 K C 0.823 177.120 176.600 -0.504 0.000 1.050 281 K CA 1.172 56.920 56.287 -0.899 0.000 0.945 281 K CB 0.157 32.223 32.500 -0.723 0.000 0.732 281 K HN 0.416 nan 8.250 nan 0.000 0.451 282 E N 1.500 121.593 120.200 -0.179 0.000 2.086 282 E HA -0.082 4.267 4.350 -0.001 0.000 0.190 282 E C 2.079 178.730 176.600 0.085 0.000 0.975 282 E CA 1.021 57.456 56.400 0.060 0.000 0.813 282 E CB 0.067 29.855 29.700 0.146 0.000 0.768 282 E HN 0.374 nan 8.360 nan 0.000 0.457 283 Q N 0.171 119.955 119.800 -0.026 0.000 2.167 283 Q HA -0.074 4.265 4.340 -0.001 0.000 0.202 283 Q C 2.176 178.098 176.000 -0.130 0.000 0.970 283 Q CA 0.785 56.575 55.803 -0.022 0.000 0.855 283 Q CB -0.067 28.657 28.738 -0.023 0.000 0.911 283 Q HN 0.276 nan 8.270 nan 0.000 0.438 284 L N 0.417 121.482 121.223 -0.264 0.000 2.027 284 L HA -0.183 4.157 4.340 -0.001 0.000 0.206 284 L C 2.527 179.422 176.870 0.041 0.000 1.074 284 L CA 1.160 55.834 54.840 -0.277 0.000 0.745 284 L CB -0.498 41.061 42.059 -0.834 0.000 0.898 284 L HN 0.222 nan 8.230 nan 0.000 0.433 285 A N -0.289 122.538 122.820 0.013 0.000 1.873 285 A HA -0.228 4.091 4.320 -0.001 0.000 0.215 285 A C 2.400 180.058 177.584 0.123 0.000 1.186 285 A CA 1.552 53.616 52.037 0.046 0.000 0.616 285 A CB -0.568 18.251 19.000 -0.302 0.000 0.823 285 A HN 0.331 nan 8.150 nan 0.000 0.442 286 R N -0.280 120.413 120.500 0.321 0.000 2.193 286 R HA -0.056 4.283 4.340 -0.001 0.000 0.229 286 R C 1.782 178.234 176.300 0.253 0.000 1.110 286 R CA 1.144 57.510 56.100 0.442 0.000 0.988 286 R CB -0.269 30.271 30.300 0.400 0.000 0.871 286 R HN 0.435 nan 8.270 nan 0.000 0.458 287 A N -0.463 122.256 122.820 -0.168 0.000 2.238 287 A HA 0.220 4.539 4.320 -0.001 0.000 0.208 287 A C 1.204 178.606 177.584 -0.304 0.000 1.177 287 A CA 0.677 52.230 52.037 -0.808 0.000 0.804 287 A CB 0.024 18.461 19.000 -0.938 0.000 0.823 287 A HN 0.523 nan 8.150 nan 0.000 0.482 288 G N -2.067 106.677 108.800 -0.093 0.000 2.131 288 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.223 288 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.223 288 G C -0.155 174.650 174.900 -0.158 0.000 0.990 288 G CA 0.038 45.056 45.100 -0.136 0.000 0.671 288 G HN 0.270 nan 8.290 nan 0.000 0.521 289 F N 0.232 120.276 119.950 0.156 0.000 2.440 289 F HA 0.794 5.320 4.527 -0.001 0.000 0.328 289 F C 0.546 176.524 175.800 0.297 0.000 1.070 289 F CA -0.926 57.200 58.000 0.210 0.000 1.011 289 F CB 1.237 40.297 39.000 0.100 0.000 1.226 289 F HN 0.314 nan 8.300 nan 0.000 0.491 290 Y N -0.676 119.732 120.300 0.181 0.000 2.519 290 Y HA 0.783 5.333 4.550 -0.001 0.000 0.336 290 Y C -1.130 174.602 175.900 -0.282 0.000 1.089 290 Y CA -2.054 55.851 58.100 -0.326 0.000 1.025 290 Y CB 0.703 39.000 38.460 -0.272 0.000 1.318 290 Y HN 0.769 nan 8.280 nan 0.000 0.452 291 A N 4.248 126.600 122.820 -0.780 0.000 2.409 291 A HA 0.367 4.686 4.320 -0.001 0.000 0.267 291 A C 0.527 177.989 177.584 -0.203 0.000 1.127 291 A CA -0.600 51.296 52.037 -0.234 0.000 0.795 291 A CB 0.196 19.236 19.000 0.067 0.000 1.061 291 A HN 1.023 nan 8.150 nan 0.000 0.502 292 L N 2.052 123.183 121.223 -0.153 0.000 2.240 292 L HA 0.111 4.450 4.340 -0.001 0.000 0.211 292 L C 1.919 178.790 176.870 0.001 0.000 1.106 292 L CA 1.490 56.256 54.840 -0.122 0.000 0.793 292 L CB -0.243 41.745 42.059 -0.120 0.000 0.927 292 L HN 1.067 nan 8.230 nan 0.000 0.446 293 G N -0.807 108.029 108.800 0.061 0.000 2.797 293 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.195 293 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.195 293 G C 0.046 175.001 174.900 0.090 0.000 1.026 293 G CA -0.549 44.599 45.100 0.081 0.000 0.759 293 G HN 0.304 nan 8.290 nan 0.000 0.475 294 E N 0.391 120.636 120.200 0.075 0.000 2.222 294 E HA 0.581 4.930 4.350 -0.001 0.000 0.272 294 E C 1.139 177.792 176.600 0.087 0.000 0.982 294 E CA 0.522 56.962 56.400 0.067 0.000 0.842 294 E CB 1.209 30.928 29.700 0.033 0.000 1.144 294 E HN 1.193 nan 8.360 nan 0.000 0.397 295 G N 2.359 111.204 108.800 0.074 0.000 2.629 295 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.335 295 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.335 295 G C 0.269 175.163 174.900 -0.010 0.000 1.347 295 G CA 0.824 45.954 45.100 0.049 0.000 0.979 295 G HN 0.779 nan 8.290 nan 0.000 0.534 296 D N 0.607 120.864 120.400 -0.238 0.000 2.427 296 D HA 0.176 4.815 4.640 -0.001 0.000 0.224 296 D C 0.451 176.906 176.300 0.258 0.000 1.157 296 D CA -0.025 53.820 54.000 -0.259 0.000 0.828 296 D CB -0.208 40.131 40.800 -0.769 0.000 0.974 296 D HN 0.663 nan 8.370 nan 0.000 0.498 297 K N 0.758 121.248 120.400 0.150 0.000 2.436 297 K HA 0.312 4.631 4.320 -0.001 0.000 0.282 297 K C 0.364 177.043 176.600 0.132 0.000 1.044 297 K CA -0.301 56.050 56.287 0.106 0.000 1.028 297 K CB 1.259 33.773 32.500 0.024 0.000 0.919 297 K HN 0.102 nan 8.250 nan 0.000 0.474 298 V N -0.614 119.359 119.914 0.099 0.000 3.126 298 V HA 0.592 4.711 4.120 -0.001 0.000 0.314 298 V C -0.605 175.450 176.094 -0.065 0.000 1.138 298 V CA -1.181 61.118 62.300 -0.002 0.000 1.034 298 V CB 1.973 33.870 31.823 0.122 0.000 1.075 298 V HN 0.670 nan 8.190 nan 0.000 0.442 299 K N 0.070 120.361 120.400 -0.183 0.000 2.443 299 K HA 0.622 4.941 4.320 -0.001 0.000 0.251 299 K C -1.457 175.359 176.600 0.361 0.000 0.972 299 K CA -0.513 55.790 56.287 0.027 0.000 0.833 299 K CB 2.232 34.683 32.500 -0.081 0.000 1.317 299 K HN 0.983 nan 8.250 nan 0.000 0.441 300 C N 3.642 123.021 119.300 0.132 0.000 2.415 300 C HA 0.236 4.695 4.460 -0.001 0.000 0.369 300 C C 1.860 176.847 174.990 -0.005 0.000 1.279 300 C CA -0.666 58.269 59.018 -0.138 0.000 1.886 300 C CB -1.408 26.094 27.740 -0.397 0.000 2.468 300 C HN 0.910 nan 8.230 nan 0.000 0.553 301 F N 3.942 123.850 119.950 -0.071 0.000 2.307 301 F HA -0.061 4.465 4.527 -0.002 0.000 0.301 301 F C 2.001 177.739 175.800 -0.104 0.000 1.076 301 F CA 2.076 59.962 58.000 -0.190 0.000 1.383 301 F CB -0.830 37.967 39.000 -0.339 0.000 1.055 301 F HN 0.847 nan 8.300 nan 0.000 0.526 302 H N 0.434 118.856 119.070 -1.080 0.000 2.393 302 H HA 0.039 4.594 4.556 -0.001 0.000 0.307 302 H C 1.817 176.955 175.328 -0.316 0.000 1.038 302 H CA 1.634 57.190 56.048 -0.821 0.000 1.351 302 H CB -0.079 29.036 29.762 -1.079 0.000 1.464 302 H HN 0.415 nan 8.280 nan 0.000 0.575 303 C N 0.303 119.521 119.300 -0.137 0.000 2.855 303 C HA 0.523 4.982 4.460 -0.001 0.000 0.279 303 C C 1.625 176.554 174.990 -0.100 0.000 1.270 303 C CA 0.380 59.368 59.018 -0.050 0.000 1.702 303 C CB -0.655 27.167 27.740 0.136 0.000 1.949 303 C HN 0.736 nan 8.230 nan 0.000 0.618 304 G N 1.131 109.861 108.800 -0.117 0.000 2.296 304 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.282 304 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.282 304 G C 0.515 175.321 174.900 -0.156 0.000 1.014 304 G CA 0.356 45.418 45.100 -0.064 0.000 0.812 304 G HN 1.361 nan 8.290 nan 0.000 0.508 305 G N -0.010 108.541 108.800 -0.414 0.000 2.354 305 G HA2 0.624 4.583 3.960 -0.001 0.000 0.266 305 G HA3 0.624 4.583 3.960 -0.001 0.000 0.266 305 G C 0.622 175.293 174.900 -0.383 0.000 1.242 305 G CA 0.514 44.999 45.100 -1.025 0.000 0.923 305 G HN 1.096 nan 8.290 nan 0.000 0.476 306 G N 0.797 109.530 108.800 -0.111 0.000 2.377 306 G HA2 0.596 4.555 3.960 -0.001 0.000 0.299 306 G HA3 0.596 4.555 3.960 -0.001 0.000 0.299 306 G C -0.618 174.277 174.900 -0.008 0.000 1.150 306 G CA -0.588 44.507 45.100 -0.009 0.000 0.847 306 G HN 0.625 nan 8.290 nan 0.000 0.501 307 L N 1.087 122.249 121.223 -0.101 0.000 2.472 307 L HA 0.622 4.961 4.340 -0.001 0.000 0.260 307 L C 0.213 176.883 176.870 -0.333 0.000 0.963 307 L CA -0.822 53.819 54.840 -0.330 0.000 0.829 307 L CB 2.796 44.560 42.059 -0.492 0.000 1.348 307 L HN 0.838 nan 8.230 nan 0.000 0.408 308 T N -3.840 110.400 114.554 -0.524 0.000 2.618 308 T HA 0.367 4.716 4.350 -0.001 0.000 0.286 308 T C -0.172 174.219 174.700 -0.515 0.000 1.027 308 T CA -0.598 61.271 62.100 -0.386 0.000 1.063 308 T CB 1.629 70.369 68.868 -0.213 0.000 1.440 308 T HN 0.658 nan 8.240 nan 0.000 0.505 309 D N -0.253 119.986 120.400 -0.269 0.000 2.911 309 D HA -0.130 4.509 4.640 -0.001 0.000 0.227 309 D C -1.076 175.143 176.300 -0.136 0.000 1.164 309 D CA 0.569 54.453 54.000 -0.192 0.000 0.782 309 D CB -0.799 39.876 40.800 -0.208 0.000 1.094 309 D HN 0.568 nan 8.370 nan 0.000 0.425 310 W N 1.762 122.987 121.300 -0.125 0.000 2.417 310 W HA 0.018 4.677 4.660 -0.001 0.000 0.332 310 W C 1.418 177.918 176.519 -0.032 0.000 1.413 310 W CA -0.134 57.169 57.345 -0.071 0.000 1.299 310 W CB 0.461 29.877 29.460 -0.074 0.000 1.304 310 W HN -0.286 nan 8.180 nan 0.000 0.565 311 K N 5.673 126.228 120.400 0.259 0.000 2.355 311 K HA 0.033 4.352 4.320 -0.001 0.000 0.270 311 K C -1.383 175.334 176.600 0.196 0.000 1.003 311 K CA -1.215 55.180 56.287 0.181 0.000 0.957 311 K CB 0.329 32.920 32.500 0.151 0.000 0.939 311 K HN 0.244 nan 8.250 nan 0.000 0.482 312 P HA -0.037 nan 4.420 nan 0.000 0.259 312 P C -0.124 177.240 177.300 0.108 0.000 1.307 312 P CA 0.592 63.765 63.100 0.122 0.000 0.768 312 P CB -0.023 31.733 31.700 0.094 0.000 1.199 313 S N -3.816 111.959 115.700 0.125 0.000 2.822 313 S HA 0.116 4.585 4.470 -0.001 0.000 0.251 313 S C 0.198 174.882 174.600 0.140 0.000 0.946 313 S CA -0.559 57.708 58.200 0.111 0.000 1.377 313 S CB -0.410 62.845 63.200 0.093 0.000 1.230 313 S HN 0.012 nan 8.310 nan 0.000 0.671 314 E N 2.175 122.493 120.200 0.196 0.000 2.415 314 E HA 0.157 4.506 4.350 -0.001 0.000 0.262 314 E C -0.774 175.963 176.600 0.228 0.000 1.038 314 E CA 0.184 56.740 56.400 0.261 0.000 0.921 314 E CB 0.387 30.344 29.700 0.429 0.000 0.950 314 E HN 0.389 nan 8.360 nan 0.000 0.438 315 D N 3.843 124.398 120.400 0.258 0.000 2.396 315 D HA 0.127 4.766 4.640 -0.001 0.000 0.225 315 D C -1.990 174.515 176.300 0.341 0.000 1.121 315 D CA -2.087 52.067 54.000 0.256 0.000 0.853 315 D CB 1.233 42.200 40.800 0.278 0.000 1.043 315 D HN 0.002 nan 8.370 nan 0.000 0.500 316 P HA -0.218 nan 4.420 nan 0.000 0.219 316 P C 0.955 178.542 177.300 0.478 0.000 1.161 316 P CA 1.565 64.819 63.100 0.257 0.000 0.909 316 P CB -0.066 31.597 31.700 -0.062 0.000 0.793 317 W N 0.154 121.726 121.300 0.453 0.000 2.305 317 W HA -0.198 4.461 4.660 -0.001 0.000 0.308 317 W C 2.654 179.491 176.519 0.530 0.000 1.226 317 W CA 1.240 58.855 57.345 0.450 0.000 1.253 317 W CB -0.615 29.003 29.460 0.264 0.000 1.146 317 W HN 0.122 nan 8.180 nan 0.000 0.507 318 E N -0.083 120.516 120.200 0.664 0.000 2.072 318 E HA -0.255 4.094 4.350 -0.001 0.000 0.191 318 E C 2.142 178.972 176.600 0.383 0.000 0.985 318 E CA 1.176 57.833 56.400 0.429 0.000 0.801 318 E CB -0.088 29.801 29.700 0.315 0.000 0.750 318 E HN 0.233 nan 8.360 nan 0.000 0.452 319 Q N -0.285 119.801 119.800 0.475 0.000 2.083 319 Q HA -0.167 4.173 4.340 -0.001 0.000 0.198 319 Q C 2.027 178.379 176.000 0.586 0.000 0.969 319 Q CA 1.497 57.574 55.803 0.456 0.000 0.838 319 Q CB -0.607 28.428 28.738 0.496 0.000 0.900 319 Q HN 0.581 nan 8.270 nan 0.000 0.436 320 H N 0.358 119.813 119.070 0.641 0.000 2.387 320 H HA -0.135 4.421 4.556 -0.001 0.000 0.299 320 H C 1.901 177.545 175.328 0.527 0.000 1.099 320 H CA 1.275 57.746 56.048 0.704 0.000 1.315 320 H CB 0.311 30.472 29.762 0.665 0.000 1.380 320 H HN 0.306 nan 8.280 nan 0.000 0.513 321 A N 1.105 124.262 122.820 0.561 0.000 1.845 321 A HA -0.196 4.123 4.320 -0.001 0.000 0.215 321 A C 2.238 179.856 177.584 0.056 0.000 1.195 321 A CA 1.664 53.858 52.037 0.260 0.000 0.616 321 A CB -0.621 18.426 19.000 0.077 0.000 0.832 321 A HN 0.412 nan 8.150 nan 0.000 0.443 322 K N -1.125 119.222 120.400 -0.089 0.000 2.000 322 K HA -0.237 4.082 4.320 -0.001 0.000 0.218 322 K C 1.879 178.364 176.600 -0.192 0.000 1.053 322 K CA 2.257 58.376 56.287 -0.279 0.000 0.946 322 K CB -0.381 31.705 32.500 -0.690 0.000 0.723 322 K HN 0.701 nan 8.250 nan 0.000 0.446 323 W N -1.071 120.290 121.300 0.103 0.000 2.658 323 W HA -0.015 4.644 4.660 -0.001 0.000 0.263 323 W C 0.169 176.403 176.519 -0.476 0.000 1.274 323 W CA -0.267 56.964 57.345 -0.189 0.000 1.343 323 W CB 0.258 29.584 29.460 -0.223 0.000 1.106 323 W HN 0.084 nan 8.180 nan 0.000 0.615 324 Y N -0.932 119.629 120.300 0.436 0.000 2.513 324 Y HA 0.267 4.816 4.550 -0.002 0.000 0.341 324 Y C -2.089 174.030 175.900 0.365 0.000 1.075 324 Y CA -2.375 55.954 58.100 0.382 0.000 1.190 324 Y CB 0.279 38.977 38.460 0.397 0.000 1.111 324 Y HN -0.202 nan 8.280 nan 0.000 0.644 325 P HA -0.052 nan 4.420 nan 0.000 0.226 325 P C 1.546 179.001 177.300 0.259 0.000 1.153 325 P CA 1.273 64.575 63.100 0.336 0.000 0.777 325 P CB 0.442 32.350 31.700 0.346 0.000 0.794 326 G N -1.367 107.588 108.800 0.258 0.000 3.042 326 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.212 326 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.212 326 G C 0.102 175.132 174.900 0.216 0.000 1.166 326 G CA -0.139 45.082 45.100 0.202 0.000 0.767 326 G HN 0.354 nan 8.290 nan 0.000 0.546 327 C N 1.450 120.915 119.300 0.276 0.000 2.590 327 C HA 0.292 4.751 4.460 -0.001 0.000 0.411 327 C C 2.154 177.221 174.990 0.128 0.000 1.420 327 C CA -0.277 58.899 59.018 0.264 0.000 1.643 327 C CB 0.594 28.535 27.740 0.335 0.000 2.528 327 C HN 0.485 nan 8.230 nan 0.000 0.606 328 K N 4.761 125.236 120.400 0.124 0.000 2.057 328 K HA -0.150 4.169 4.320 -0.001 0.000 0.206 328 K C 1.663 178.110 176.600 -0.255 0.000 1.050 328 K CA 2.067 58.336 56.287 -0.030 0.000 0.935 328 K CB -0.824 31.744 32.500 0.113 0.000 0.715 328 K HN 0.891 nan 8.250 nan 0.000 0.439 329 Y N 0.670 120.522 120.300 -0.746 0.000 2.151 329 Y HA -0.243 4.307 4.550 -0.001 0.000 0.284 329 Y C 1.839 177.624 175.900 -0.191 0.000 1.166 329 Y CA 1.996 59.796 58.100 -0.501 0.000 1.163 329 Y CB -0.367 37.740 38.460 -0.589 0.000 0.974 329 Y HN 0.181 nan 8.280 nan 0.000 0.511 330 L N 0.009 121.150 121.223 -0.138 0.000 2.005 330 L HA -0.175 4.164 4.340 -0.001 0.000 0.207 330 L C 2.320 179.091 176.870 -0.165 0.000 1.072 330 L CA 1.740 56.507 54.840 -0.122 0.000 0.744 330 L CB -1.101 40.877 42.059 -0.135 0.000 0.895 330 L HN 0.414 nan 8.230 nan 0.000 0.433 331 L N -0.224 120.939 121.223 -0.100 0.000 2.021 331 L HA -0.301 4.038 4.340 -0.001 0.000 0.215 331 L C 2.632 179.407 176.870 -0.158 0.000 1.074 331 L CA 2.389 57.181 54.840 -0.081 0.000 0.760 331 L CB -0.390 41.650 42.059 -0.032 0.000 0.889 331 L HN 0.665 nan 8.230 nan 0.000 0.433 332 E N -1.024 119.047 120.200 -0.215 0.000 2.072 332 E HA -0.247 4.102 4.350 -0.001 0.000 0.191 332 E C 1.955 178.368 176.600 -0.312 0.000 0.985 332 E CA 1.017 57.278 56.400 -0.232 0.000 0.801 332 E CB 0.018 29.585 29.700 -0.220 0.000 0.750 332 E HN 0.516 nan 8.360 nan 0.000 0.452 333 Q N -0.476 119.044 119.800 -0.467 0.000 2.389 333 Q HA 0.005 4.344 4.340 -0.001 0.000 0.204 333 Q C 1.257 176.877 176.000 -0.633 0.000 0.944 333 Q CA 0.696 56.174 55.803 -0.542 0.000 0.908 333 Q CB 0.565 28.913 28.738 -0.650 0.000 1.002 333 Q HN 0.209 nan 8.270 nan 0.000 0.493 334 K N -0.826 119.238 120.400 -0.558 0.000 2.511 334 K HA 0.221 4.540 4.320 -0.001 0.000 0.209 334 K C 0.510 176.941 176.600 -0.280 0.000 1.301 334 K CA 0.690 56.617 56.287 -0.600 0.000 0.967 334 K CB 1.293 33.326 32.500 -0.778 0.000 1.109 334 K HN 0.178 nan 8.250 nan 0.000 0.561 335 G N 2.861 111.556 108.800 -0.175 0.000 2.854 335 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.686 335 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.686 335 G C 0.329 175.229 174.900 -0.000 0.000 1.202 335 G CA -0.312 44.741 45.100 -0.079 0.000 0.878 335 G HN 0.023 nan 8.290 nan 0.000 0.583 336 Q N 0.436 120.240 119.800 0.007 0.000 2.248 336 Q HA -0.136 4.204 4.340 -0.001 0.000 0.208 336 Q C 2.361 178.387 176.000 0.044 0.000 0.984 336 Q CA 2.157 57.982 55.803 0.035 0.000 0.875 336 Q CB -0.012 28.742 28.738 0.026 0.000 0.910 336 Q HN 0.914 nan 8.270 nan 0.000 0.433 337 E N -0.867 119.353 120.200 0.034 0.000 2.072 337 E HA -0.201 4.148 4.350 -0.001 0.000 0.191 337 E C 1.757 178.381 176.600 0.040 0.000 0.985 337 E CA 0.709 57.126 56.400 0.028 0.000 0.801 337 E CB -0.143 29.566 29.700 0.015 0.000 0.750 337 E HN 0.339 nan 8.360 nan 0.000 0.452 338 Y N 1.448 121.709 120.300 -0.065 0.000 2.030 338 Y HA -0.305 4.244 4.550 -0.001 0.000 0.274 338 Y C 1.992 177.854 175.900 -0.063 0.000 1.153 338 Y CA 2.294 60.347 58.100 -0.079 0.000 1.115 338 Y CB -0.493 37.895 38.460 -0.121 0.000 0.969 338 Y HN 0.028 nan 8.280 nan 0.000 0.488 339 I N 0.454 121.054 120.570 0.050 0.000 2.113 339 I HA -0.485 3.684 4.170 -0.001 0.000 0.242 339 I C 2.096 178.177 176.117 -0.059 0.000 1.057 339 I CA 1.895 63.176 61.300 -0.030 0.000 1.314 339 I CB -0.705 37.364 38.000 0.115 0.000 1.022 339 I HN 0.381 nan 8.210 nan 0.000 0.408 340 N N 1.015 119.725 118.700 0.016 0.000 2.069 340 N HA -0.165 4.574 4.740 -0.001 0.000 0.191 340 N C 1.571 177.064 175.510 -0.029 0.000 1.031 340 N CA 1.464 54.536 53.050 0.037 0.000 0.852 340 N CB -0.687 37.816 38.487 0.026 0.000 1.018 340 N HN 0.367 nan 8.380 nan 0.000 0.423 341 N N 1.087 119.722 118.700 -0.108 0.000 2.039 341 N HA -0.056 4.683 4.740 -0.001 0.000 0.193 341 N C 1.737 177.095 175.510 -0.253 0.000 1.044 341 N CA 0.462 53.420 53.050 -0.154 0.000 0.847 341 N CB -0.528 37.867 38.487 -0.152 0.000 1.030 341 N HN 0.099 nan 8.380 nan 0.000 0.422 342 I N 1.620 121.933 120.570 -0.429 0.000 2.093 342 I HA -0.345 3.824 4.170 -0.001 0.000 0.239 342 I C 2.169 177.999 176.117 -0.478 0.000 1.026 342 I CA 1.746 62.710 61.300 -0.559 0.000 1.295 342 I CB -1.544 36.066 38.000 -0.650 0.000 1.007 342 I HN 0.343 nan 8.210 nan 0.000 0.401 343 H N -0.097 118.877 119.070 -0.161 0.000 2.319 343 H HA -0.190 4.365 4.556 -0.002 0.000 0.297 343 H C 2.183 177.475 175.328 -0.060 0.000 1.097 343 H CA 1.817 57.855 56.048 -0.016 0.000 1.285 343 H CB -0.670 29.082 29.762 -0.016 0.000 1.368 343 H HN 0.288 nan 8.280 nan 0.000 0.495 344 L N 0.940 122.177 121.223 0.023 0.000 2.046 344 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 344 L C 2.501 179.341 176.870 -0.050 0.000 1.077 344 L CA 2.224 57.056 54.840 -0.012 0.000 0.747 344 L CB -0.814 41.227 42.059 -0.030 0.000 0.896 344 L HN 0.366 nan 8.230 nan 0.000 0.432 345 T N -3.348 111.124 114.554 -0.137 0.000 2.720 345 T HA -0.234 4.115 4.350 -0.001 0.000 0.268 345 T C 1.876 176.517 174.700 -0.099 0.000 1.037 345 T CA 1.470 63.478 62.100 -0.153 0.000 1.144 345 T CB -0.895 67.829 68.868 -0.240 0.000 0.864 345 T HN 0.414 nan 8.240 nan 0.000 0.444 346 H N 2.528 121.576 119.070 -0.036 0.000 2.265 346 H HA -0.092 4.463 4.556 -0.001 0.000 0.295 346 H C 2.943 178.255 175.328 -0.027 0.000 1.084 346 H CA 1.955 57.982 56.048 -0.035 0.000 1.261 346 H CB -1.069 28.669 29.762 -0.040 0.000 1.360 346 H HN 0.600 nan 8.280 nan 0.000 0.487 347 S N 0.930 116.696 115.700 0.110 0.000 2.409 347 S HA -0.183 4.287 4.470 -0.001 0.000 0.237 347 S C 1.342 175.953 174.600 0.019 0.000 1.060 347 S CA 0.933 59.160 58.200 0.044 0.000 1.052 347 S CB -0.786 62.428 63.200 0.022 0.000 0.871 347 S HN 0.042 nan 8.310 nan 0.000 0.465 348 L N 0.000 121.233 121.223 0.017 0.000 2.949 348 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 348 L CA 0.000 54.844 54.840 0.007 0.000 0.813 348 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 348 L HN 0.000 nan 8.230 nan 0.000 0.502