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 3d9u_1_A DATA FIRST_RESID 254 DATA SEQUENCE SISNLSMQTH AARMRTFMYW PSSVPVQPEQ LASAGFYYVG RNDDVKCFCC DATA SEQUENCE DGGLRCWESG DDPWVEHAKW FPRCEFLIRM KGQEFVDEIQ GR 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 254 S HA 0.000 nan 4.470 nan 0.000 0.327 254 S C 0.000 174.607 174.600 0.012 0.000 1.055 254 S CA 0.000 58.213 58.200 0.022 0.000 1.107 254 S CB 0.000 63.210 63.200 0.016 0.000 0.593 255 I N 2.899 123.481 120.570 0.020 0.000 2.389 255 I HA 0.333 4.508 4.170 0.008 0.000 0.288 255 I C 1.168 177.293 176.117 0.013 0.000 0.999 255 I CA -0.722 60.584 61.300 0.009 0.000 1.129 255 I CB 2.141 40.193 38.000 0.086 0.000 1.288 255 I HN 0.848 nan 8.210 nan 0.000 0.444 256 S N 3.823 119.515 115.700 -0.014 0.000 2.370 256 S HA -0.131 4.344 4.470 0.008 0.000 0.226 256 S C 0.866 175.491 174.600 0.043 0.000 1.033 256 S CA 1.419 59.626 58.200 0.011 0.000 1.011 256 S CB -0.211 62.989 63.200 0.001 0.000 0.852 256 S HN 0.698 nan 8.310 nan 0.000 0.457 257 N N 0.108 118.854 118.700 0.077 0.000 2.609 257 N HA 0.300 5.045 4.740 0.008 0.000 0.268 257 N C 0.034 175.579 175.510 0.057 0.000 1.106 257 N CA -0.139 52.942 53.050 0.051 0.000 0.823 257 N CB 0.683 39.190 38.487 0.034 0.000 1.263 257 N HN 0.066 nan 8.380 nan 0.000 0.533 258 L N 1.167 122.405 121.223 0.024 0.000 2.217 258 L HA -0.043 4.302 4.340 0.008 0.000 0.211 258 L C 2.118 178.947 176.870 -0.068 0.000 1.107 258 L CA 0.977 55.827 54.840 0.017 0.000 0.783 258 L CB -0.199 41.868 42.059 0.012 0.000 0.919 258 L HN 0.532 nan 8.230 nan 0.000 0.442 259 S N -0.919 114.718 115.700 -0.105 0.000 2.507 259 S HA -0.066 4.409 4.470 0.008 0.000 0.235 259 S C 1.583 176.043 174.600 -0.233 0.000 0.988 259 S CA 0.683 58.793 58.200 -0.149 0.000 0.944 259 S CB -0.080 63.033 63.200 -0.144 0.000 0.762 259 S HN 0.300 nan 8.310 nan 0.000 0.526 260 M N 0.997 120.423 119.600 -0.291 0.000 2.475 260 M HA 0.291 4.776 4.480 0.008 0.000 0.283 260 M C 1.398 177.339 176.300 -0.598 0.000 1.165 260 M CA 0.015 55.067 55.300 -0.412 0.000 0.976 260 M CB -0.400 31.835 32.600 -0.608 0.000 1.428 260 M HN 0.429 nan 8.290 nan 0.000 0.495 261 Q N 0.562 120.027 119.800 -0.559 0.000 2.181 261 Q HA -0.078 4.267 4.340 0.008 0.000 0.205 261 Q C 0.801 176.369 176.000 -0.720 0.000 0.980 261 Q CA 1.360 56.657 55.803 -0.842 0.000 0.862 261 Q CB -0.211 28.344 28.738 -0.306 0.000 0.905 261 Q HN 0.575 nan 8.270 nan 0.000 0.429 262 T N -3.166 111.142 114.554 -0.410 0.000 2.907 262 T HA 0.111 4.466 4.350 0.008 0.000 0.284 262 T C 0.708 175.303 174.700 -0.175 0.000 1.004 262 T CA -0.816 61.151 62.100 -0.222 0.000 1.063 262 T CB 1.699 70.496 68.868 -0.120 0.000 0.992 262 T HN 0.131 nan 8.240 nan 0.000 0.483 263 H N 2.127 121.114 119.070 -0.138 0.000 2.387 263 H HA -0.107 4.454 4.556 0.009 0.000 0.299 263 H C 2.131 177.426 175.328 -0.056 0.000 1.099 263 H CA 2.034 58.036 56.048 -0.076 0.000 1.315 263 H CB -0.337 29.412 29.762 -0.021 0.000 1.380 263 H HN 0.842 nan 8.280 nan 0.000 0.513 264 A N 0.818 123.674 122.820 0.060 0.000 1.902 264 A HA -0.048 4.277 4.320 0.008 0.000 0.217 264 A C 2.698 180.254 177.584 -0.046 0.000 1.181 264 A CA 1.626 53.681 52.037 0.029 0.000 0.623 264 A CB -0.881 18.131 19.000 0.021 0.000 0.818 264 A HN 0.537 nan 8.150 nan 0.000 0.443 265 A N -0.284 122.483 122.820 -0.090 0.000 1.929 265 A HA -0.085 4.240 4.320 0.008 0.000 0.216 265 A C 2.235 179.746 177.584 -0.121 0.000 1.176 265 A CA 1.228 53.197 52.037 -0.114 0.000 0.628 265 A CB -0.395 18.511 19.000 -0.156 0.000 0.816 265 A HN 0.534 nan 8.150 nan 0.000 0.444 266 R N -1.216 119.200 120.500 -0.141 0.000 2.075 266 R HA -0.061 4.284 4.340 0.008 0.000 0.232 266 R C 2.074 178.405 176.300 0.052 0.000 1.126 266 R CA 1.435 57.502 56.100 -0.055 0.000 0.963 266 R CB -0.379 29.886 30.300 -0.058 0.000 0.858 266 R HN 0.371 nan 8.270 nan 0.000 0.435 267 M N 0.407 119.981 119.600 -0.043 0.000 2.149 267 M HA -0.155 4.330 4.480 0.008 0.000 0.261 267 M C 2.095 178.446 176.300 0.084 0.000 1.064 267 M CA 1.506 56.832 55.300 0.043 0.000 1.102 267 M CB -0.762 31.813 32.600 -0.040 0.000 1.369 267 M HN 0.093 nan 8.290 nan 0.000 0.408 268 R N -0.264 120.239 120.500 0.005 0.000 2.105 268 R HA -0.148 4.197 4.340 0.008 0.000 0.239 268 R C 2.115 178.391 176.300 -0.040 0.000 1.135 268 R CA 2.077 58.163 56.100 -0.025 0.000 0.967 268 R CB -0.405 29.870 30.300 -0.042 0.000 0.861 268 R HN 0.582 nan 8.270 nan 0.000 0.442 269 T N -2.369 112.149 114.554 -0.060 0.000 3.007 269 T HA -0.088 4.267 4.350 0.008 0.000 0.270 269 T C 1.211 175.848 174.700 -0.105 0.000 1.107 269 T CA 0.837 62.877 62.100 -0.101 0.000 1.118 269 T CB -0.175 68.602 68.868 -0.153 0.000 0.889 269 T HN 0.089 nan 8.240 nan 0.000 0.506 270 F N 0.193 120.163 119.950 0.034 0.000 2.732 270 F HA 0.478 5.010 4.527 0.009 0.000 0.303 270 F C 1.887 177.662 175.800 -0.042 0.000 1.110 270 F CA -0.613 57.377 58.000 -0.016 0.000 1.355 270 F CB -0.303 38.554 39.000 -0.238 0.000 1.081 270 F HN 0.091 nan 8.300 nan 0.000 0.565 271 M N -0.398 119.171 119.600 -0.051 0.000 2.108 271 M HA -0.259 4.226 4.480 0.008 0.000 0.257 271 M C 0.722 176.760 176.300 -0.436 0.000 1.071 271 M CA 2.120 57.208 55.300 -0.353 0.000 1.093 271 M CB -0.609 31.579 32.600 -0.686 0.000 1.345 271 M HN 0.177 nan 8.290 nan 0.000 0.403 272 Y N -1.982 118.469 120.300 0.252 0.000 2.681 272 Y HA 0.181 4.736 4.550 0.007 0.000 0.267 272 Y C -0.220 175.818 175.900 0.231 0.000 1.166 272 Y CA -1.464 56.776 58.100 0.233 0.000 1.209 272 Y CB -1.120 37.476 38.460 0.226 0.000 1.161 272 Y HN 0.226 nan 8.280 nan 0.000 0.534 273 W N 5.235 126.508 121.300 -0.044 0.000 2.385 273 W HA 0.077 4.741 4.660 0.007 0.000 0.336 273 W C -2.424 174.034 176.519 -0.103 0.000 1.351 273 W CA -1.385 55.780 57.345 -0.300 0.000 1.295 273 W CB 0.772 30.146 29.460 -0.143 0.000 1.239 273 W HN 0.114 nan 8.180 nan 0.000 0.565 274 P HA -0.083 nan 4.420 nan 0.000 0.264 274 P C 0.752 177.830 177.300 -0.369 0.000 1.193 274 P CA 0.578 63.435 63.100 -0.405 0.000 0.763 274 P CB 0.778 32.200 31.700 -0.464 0.000 0.810 275 S N 1.016 116.633 115.700 -0.138 0.000 2.481 275 S HA -0.126 4.349 4.470 0.008 0.000 0.231 275 S C 1.680 176.232 174.600 -0.081 0.000 0.996 275 S CA 0.962 59.125 58.200 -0.062 0.000 0.942 275 S CB -0.936 62.259 63.200 -0.008 0.000 0.768 275 S HN 0.492 nan 8.310 nan 0.000 0.520 276 S N 0.940 116.568 115.700 -0.120 0.000 2.481 276 S HA 0.097 4.572 4.470 0.008 0.000 0.231 276 S C 0.624 175.164 174.600 -0.100 0.000 0.996 276 S CA -0.033 58.112 58.200 -0.091 0.000 0.942 276 S CB -0.759 62.389 63.200 -0.087 0.000 0.768 276 S HN 0.322 nan 8.310 nan 0.000 0.520 277 V N 4.531 124.331 119.914 -0.189 0.000 2.508 277 V HA 0.241 4.366 4.120 0.008 0.000 0.281 277 V C -1.490 174.616 176.094 0.020 0.000 1.041 277 V CA -1.472 60.746 62.300 -0.136 0.000 1.016 277 V CB 0.749 32.331 31.823 -0.401 0.000 0.984 277 V HN 0.317 nan 8.190 nan 0.000 0.478 278 P HA 0.163 nan 4.420 nan 0.000 0.253 278 P C -0.431 176.931 177.300 0.102 0.000 1.508 278 P CA 0.249 63.401 63.100 0.086 0.000 0.883 278 P CB 0.198 31.951 31.700 0.088 0.000 1.519 279 V N 0.490 120.474 119.914 0.118 0.000 2.686 279 V HA 0.239 4.364 4.120 0.008 0.000 0.306 279 V C -0.029 176.047 176.094 -0.030 0.000 1.065 279 V CA -0.793 61.511 62.300 0.007 0.000 0.894 279 V CB 2.565 34.302 31.823 -0.144 0.000 1.004 279 V HN -0.077 nan 8.190 nan 0.000 0.424 280 Q N 4.377 124.088 119.800 -0.148 0.000 2.293 280 Q HA 0.313 4.658 4.340 0.008 0.000 0.251 280 Q C -1.798 173.878 176.000 -0.540 0.000 0.930 280 Q CA -2.126 53.548 55.803 -0.215 0.000 0.893 280 Q CB 1.410 30.061 28.738 -0.144 0.000 1.215 280 Q HN 0.371 nan 8.270 nan 0.000 0.425 281 P HA -0.141 nan 4.420 nan 0.000 0.217 281 P C 0.596 177.336 177.300 -0.933 0.000 1.150 281 P CA 1.129 63.457 63.100 -1.287 0.000 0.832 281 P CB 0.474 31.603 31.700 -0.951 0.000 0.787 282 E N -0.207 119.712 120.200 -0.469 0.000 2.070 282 E HA -0.224 4.131 4.350 0.008 0.000 0.197 282 E C 2.226 178.699 176.600 -0.213 0.000 1.004 282 E CA 1.346 57.606 56.400 -0.234 0.000 0.805 282 E CB -0.745 28.894 29.700 -0.102 0.000 0.744 282 E HN 0.366 nan 8.360 nan 0.000 0.451 283 Q N -0.283 119.354 119.800 -0.272 0.000 2.119 283 Q HA -0.087 4.258 4.340 0.008 0.000 0.201 283 Q C 2.412 178.233 176.000 -0.300 0.000 0.972 283 Q CA 0.877 56.552 55.803 -0.213 0.000 0.847 283 Q CB -0.088 28.542 28.738 -0.179 0.000 0.903 283 Q HN 0.349 nan 8.270 nan 0.000 0.433 284 L N 0.206 121.125 121.223 -0.506 0.000 2.072 284 L HA -0.117 4.228 4.340 0.008 0.000 0.205 284 L C 2.542 179.285 176.870 -0.211 0.000 1.079 284 L CA 0.999 55.582 54.840 -0.428 0.000 0.752 284 L CB -0.585 40.946 42.059 -0.880 0.000 0.906 284 L HN 0.127 nan 8.230 nan 0.000 0.436 285 A N -0.798 121.789 122.820 -0.389 0.000 1.940 285 A HA -0.202 4.123 4.320 0.008 0.000 0.219 285 A C 2.474 179.984 177.584 -0.122 0.000 1.176 285 A CA 2.172 54.054 52.037 -0.258 0.000 0.631 285 A CB -0.608 18.061 19.000 -0.552 0.000 0.814 285 A HN 0.376 nan 8.150 nan 0.000 0.446 286 S N -0.534 115.179 115.700 0.021 0.000 2.428 286 S HA 0.117 4.592 4.470 0.008 0.000 0.230 286 S C 1.857 176.443 174.600 -0.023 0.000 1.014 286 S CA 0.794 59.120 58.200 0.209 0.000 0.957 286 S CB -0.190 63.121 63.200 0.186 0.000 0.784 286 S HN 0.760 nan 8.310 nan 0.000 0.499 287 A N 0.250 122.792 122.820 -0.463 0.000 2.278 287 A HA 0.528 4.853 4.320 0.008 0.000 0.212 287 A C 1.536 178.766 177.584 -0.591 0.000 1.213 287 A CA 0.650 51.911 52.037 -1.294 0.000 0.840 287 A CB -0.648 17.723 19.000 -1.048 0.000 0.866 287 A HN 0.750 nan 8.150 nan 0.000 0.489 288 G N -1.983 106.723 108.800 -0.156 0.000 2.176 288 G HA2 -0.216 3.749 3.960 0.008 0.000 0.232 288 G HA3 -0.216 3.749 3.960 0.008 0.000 0.232 288 G C -0.101 174.731 174.900 -0.115 0.000 0.986 288 G CA 0.007 45.032 45.100 -0.125 0.000 0.643 288 G HN 0.291 nan 8.290 nan 0.000 0.522 289 F N 0.803 120.819 119.950 0.109 0.000 2.379 289 F HA 0.710 5.241 4.527 0.006 0.000 0.332 289 F C 0.720 176.670 175.800 0.251 0.000 1.096 289 F CA -0.953 57.112 58.000 0.109 0.000 1.105 289 F CB 0.744 39.765 39.000 0.035 0.000 1.189 289 F HN 0.294 nan 8.300 nan 0.000 0.515 290 Y N 0.171 120.633 120.300 0.269 0.000 2.602 290 Y HA 0.598 5.152 4.550 0.005 0.000 0.342 290 Y C -1.488 174.295 175.900 -0.195 0.000 1.029 290 Y CA -1.996 56.081 58.100 -0.038 0.000 1.080 290 Y CB 0.605 39.018 38.460 -0.080 0.000 1.284 290 Y HN 0.508 nan 8.280 nan 0.000 0.485 291 Y N 2.948 122.793 120.300 -0.760 0.000 2.316 291 Y HA 0.345 4.900 4.550 0.009 0.000 0.331 291 Y C 1.030 176.838 175.900 -0.154 0.000 1.083 291 Y CA -1.335 56.437 58.100 -0.547 0.000 1.206 291 Y CB 1.627 39.637 38.460 -0.751 0.000 1.195 291 Y HN 0.719 nan 8.280 nan 0.000 0.497 292 V N 3.062 122.823 119.914 -0.255 0.000 2.871 292 V HA 0.229 4.354 4.120 0.008 0.000 0.256 292 V C 1.216 176.998 176.094 -0.519 0.000 1.082 292 V CA 1.488 63.621 62.300 -0.277 0.000 1.105 292 V CB -0.425 31.306 31.823 -0.154 0.000 0.713 292 V HN 1.325 nan 8.190 nan 0.000 0.473 293 G N -0.325 107.696 108.800 -1.298 0.000 2.205 293 G HA2 -0.117 3.848 3.960 0.008 0.000 0.180 293 G HA3 -0.117 3.848 3.960 0.008 0.000 0.180 293 G C 0.065 174.626 174.900 -0.564 0.000 1.004 293 G CA -0.030 44.422 45.100 -1.081 0.000 0.670 293 G HN 0.564 nan 8.290 nan 0.000 0.496 294 R N 0.447 120.735 120.500 -0.352 0.000 2.628 294 R HA 0.514 4.859 4.340 0.008 0.000 0.288 294 R C 0.851 177.254 176.300 0.172 0.000 0.980 294 R CA -0.184 55.913 56.100 -0.006 0.000 0.891 294 R CB 1.200 31.481 30.300 -0.032 0.000 1.188 294 R HN 0.246 nan 8.270 nan 0.000 0.450 295 N N 1.341 120.130 118.700 0.148 0.000 1.241 295 N HA -0.284 4.461 4.740 0.008 0.000 0.135 295 N C 0.093 175.634 175.510 0.053 0.000 0.723 295 N CA 2.135 55.228 53.050 0.071 0.000 0.950 295 N CB -0.702 37.815 38.487 0.050 0.000 1.215 295 N HN 0.794 nan 8.380 nan 0.000 0.520 296 D N 0.871 121.321 120.400 0.084 0.000 2.650 296 D HA 0.237 4.882 4.640 0.008 0.000 0.265 296 D C -1.058 175.579 176.300 0.562 0.000 1.339 296 D CA -0.249 53.801 54.000 0.084 0.000 0.816 296 D CB -0.473 40.350 40.800 0.039 0.000 1.091 296 D HN 0.193 nan 8.370 nan 0.000 0.483 297 D N 0.844 121.531 120.400 0.478 0.000 2.351 297 D HA 0.317 4.962 4.640 0.008 0.000 0.251 297 D C 0.549 177.095 176.300 0.411 0.000 1.137 297 D CA -0.152 54.059 54.000 0.351 0.000 0.879 297 D CB 1.890 42.781 40.800 0.151 0.000 1.181 297 D HN 0.195 nan 8.370 nan 0.000 0.448 298 V N -1.000 119.072 119.914 0.265 0.000 3.040 298 V HA 0.692 4.817 4.120 0.008 0.000 0.312 298 V C -0.678 175.382 176.094 -0.057 0.000 1.115 298 V CA -0.956 61.399 62.300 0.091 0.000 0.998 298 V CB 2.433 34.322 31.823 0.110 0.000 1.042 298 V HN 0.317 nan 8.190 nan 0.000 0.433 299 K N 1.148 121.378 120.400 -0.283 0.000 2.435 299 K HA 0.628 4.953 4.320 0.008 0.000 0.251 299 K C -1.339 175.225 176.600 -0.060 0.000 0.954 299 K CA -0.517 55.623 56.287 -0.245 0.000 0.820 299 K CB 2.263 34.475 32.500 -0.480 0.000 1.292 299 K HN 0.967 nan 8.250 nan 0.000 0.436 300 C N 3.245 122.569 119.300 0.039 0.000 2.514 300 C HA 0.254 4.719 4.460 0.008 0.000 0.392 300 C C 1.764 176.799 174.990 0.075 0.000 1.294 300 C CA -0.639 58.334 59.018 -0.075 0.000 1.957 300 C CB -1.236 26.352 27.740 -0.253 0.000 2.541 300 C HN 0.919 nan 8.230 nan 0.000 0.569 301 F N 3.574 123.579 119.950 0.092 0.000 2.502 301 F HA 0.095 4.628 4.527 0.010 0.000 0.298 301 F C 1.757 177.548 175.800 -0.016 0.000 1.111 301 F CA 1.181 59.230 58.000 0.083 0.000 1.445 301 F CB -0.789 38.153 39.000 -0.096 0.000 1.081 301 F HN 0.602 nan 8.300 nan 0.000 0.558 302 C N 0.903 119.569 119.300 -1.056 0.000 2.823 302 C HA 0.014 4.479 4.460 0.008 0.000 0.284 302 C C 3.142 177.960 174.990 -0.286 0.000 1.358 302 C CA 0.840 59.399 59.018 -0.765 0.000 1.697 302 C CB -0.871 26.352 27.740 -0.862 0.000 2.137 302 C HN 0.757 nan 8.230 nan 0.000 0.564 303 C N -0.166 119.012 119.300 -0.203 0.000 2.594 303 C HA 0.299 4.764 4.460 0.008 0.000 0.265 303 C C 1.261 176.154 174.990 -0.162 0.000 1.351 303 C CA 0.960 59.908 59.018 -0.116 0.000 1.744 303 C CB -1.235 26.483 27.740 -0.038 0.000 1.890 303 C HN 0.771 nan 8.230 nan 0.000 0.551 304 D N -0.044 120.253 120.400 -0.173 0.000 3.090 304 D HA -0.055 4.590 4.640 0.008 0.000 0.215 304 D C 0.543 176.677 176.300 -0.276 0.000 1.140 304 D CA 1.134 55.048 54.000 -0.142 0.000 0.937 304 D CB -1.380 39.376 40.800 -0.074 0.000 1.108 304 D HN 0.858 nan 8.370 nan 0.000 0.420 305 G N -0.315 108.148 108.800 -0.563 0.000 2.406 305 G HA2 0.540 4.504 3.960 0.008 0.000 0.251 305 G HA3 0.540 4.504 3.960 0.008 0.000 0.251 305 G C 0.509 175.155 174.900 -0.423 0.000 1.271 305 G CA 0.045 44.480 45.100 -1.108 0.000 0.859 305 G HN 0.426 nan 8.290 nan 0.000 0.540 306 G N 0.206 108.926 108.800 -0.134 0.000 2.452 306 G HA2 0.620 4.585 3.960 0.008 0.000 0.324 306 G HA3 0.620 4.585 3.960 0.008 0.000 0.324 306 G C -0.781 174.158 174.900 0.066 0.000 1.214 306 G CA -0.677 44.424 45.100 0.001 0.000 0.947 306 G HN 0.621 nan 8.290 nan 0.000 0.478 307 L N 0.772 121.982 121.223 -0.023 0.000 2.388 307 L HA 0.796 5.141 4.340 0.008 0.000 0.264 307 L C 0.006 176.776 176.870 -0.166 0.000 0.998 307 L CA -1.131 53.573 54.840 -0.226 0.000 0.817 307 L CB 2.738 44.560 42.059 -0.395 0.000 1.338 307 L HN 0.882 nan 8.230 nan 0.000 0.414 308 R N -0.133 120.147 120.500 -0.366 0.000 2.795 308 R HA 0.625 4.970 4.340 0.008 0.000 0.268 308 R C -0.723 175.358 176.300 -0.366 0.000 1.041 308 R CA -0.801 55.177 56.100 -0.204 0.000 0.927 308 R CB 0.848 31.101 30.300 -0.078 0.000 1.235 308 R HN 0.528 nan 8.270 nan 0.000 0.463 309 C N -0.636 118.584 119.300 -0.134 0.000 4.300 309 C HA -0.094 4.371 4.460 0.008 0.000 0.304 309 C C -0.400 174.508 174.990 -0.137 0.000 1.367 309 C CA -0.051 58.905 59.018 -0.103 0.000 2.032 309 C CB -2.683 24.980 27.740 -0.128 0.000 1.285 309 C HN 0.641 nan 8.230 nan 0.000 0.737 310 W N 1.096 122.407 121.300 0.017 0.000 2.231 310 W HA 0.409 5.074 4.660 0.007 0.000 0.341 310 W C 0.751 177.293 176.519 0.038 0.000 1.298 310 W CA 0.443 57.815 57.345 0.046 0.000 1.266 310 W CB 0.363 29.884 29.460 0.102 0.000 1.172 310 W HN 0.417 nan 8.180 nan 0.000 0.568 311 E N 1.027 121.372 120.200 0.241 0.000 2.277 311 E HA 0.277 4.632 4.350 0.008 0.000 0.266 311 E C -0.657 176.049 176.600 0.176 0.000 0.901 311 E CA -1.138 55.356 56.400 0.157 0.000 0.782 311 E CB 1.831 31.586 29.700 0.093 0.000 1.228 311 E HN 0.209 nan 8.360 nan 0.000 0.424 312 S N 0.409 116.184 115.700 0.124 0.000 2.558 312 S HA 0.225 4.700 4.470 0.008 0.000 0.293 312 S C 1.168 175.836 174.600 0.113 0.000 1.292 312 S CA 1.404 59.669 58.200 0.109 0.000 1.063 312 S CB -0.082 63.163 63.200 0.074 0.000 0.831 312 S HN 0.831 nan 8.310 nan 0.000 0.499 313 G N 4.004 112.873 108.800 0.116 0.000 2.225 313 G HA2 -0.209 3.756 3.960 0.008 0.000 0.254 313 G HA3 -0.209 3.756 3.960 0.008 0.000 0.254 313 G C -0.186 174.809 174.900 0.158 0.000 0.988 313 G CA 0.180 45.350 45.100 0.117 0.000 0.625 313 G HN 0.717 nan 8.290 nan 0.000 0.527 314 D N 1.275 121.804 120.400 0.214 0.000 2.455 314 D HA 0.419 5.064 4.640 0.008 0.000 0.241 314 D C -0.098 176.388 176.300 0.310 0.000 1.138 314 D CA 0.363 54.544 54.000 0.301 0.000 0.877 314 D CB 0.978 42.066 40.800 0.480 0.000 1.187 314 D HN 0.237 nan 8.370 nan 0.000 0.451 315 D N 2.297 122.895 120.400 0.330 0.000 2.381 315 D HA 0.221 4.866 4.640 0.008 0.000 0.235 315 D C -1.987 174.577 176.300 0.441 0.000 1.068 315 D CA -2.286 51.907 54.000 0.322 0.000 0.832 315 D CB 1.930 42.911 40.800 0.302 0.000 1.101 315 D HN -0.084 nan 8.370 nan 0.000 0.515 316 P HA -0.100 nan 4.420 nan 0.000 0.216 316 P C 1.191 178.856 177.300 0.607 0.000 1.153 316 P CA 1.270 64.632 63.100 0.437 0.000 0.858 316 P CB 0.109 31.855 31.700 0.077 0.000 0.789 317 W N -0.991 120.590 121.300 0.470 0.000 2.388 317 W HA -0.118 4.546 4.660 0.007 0.000 0.294 317 W C 2.220 179.087 176.519 0.582 0.000 1.212 317 W CA 0.153 57.772 57.345 0.456 0.000 1.271 317 W CB -0.703 28.871 29.460 0.190 0.000 1.126 317 W HN -0.265 nan 8.180 nan 0.000 0.535 318 V N 0.424 120.788 119.914 0.750 0.000 2.295 318 V HA -0.269 3.856 4.120 0.008 0.000 0.246 318 V C 2.185 178.527 176.094 0.414 0.000 1.049 318 V CA 1.778 64.387 62.300 0.515 0.000 1.024 318 V CB -0.712 31.316 31.823 0.341 0.000 0.648 318 V HN 0.086 nan 8.190 nan 0.000 0.447 319 E N -0.607 119.878 120.200 0.476 0.000 2.106 319 E HA -0.229 4.126 4.350 0.008 0.000 0.192 319 E C 2.066 179.013 176.600 0.577 0.000 0.984 319 E CA 1.442 58.112 56.400 0.449 0.000 0.806 319 E CB -0.427 29.520 29.700 0.412 0.000 0.750 319 E HN 0.789 nan 8.360 nan 0.000 0.458 320 H N 0.184 119.659 119.070 0.674 0.000 2.353 320 H HA -0.060 4.501 4.556 0.007 0.000 0.300 320 H C 1.938 177.596 175.328 0.549 0.000 1.090 320 H CA 1.462 57.974 56.048 0.773 0.000 1.327 320 H CB 0.247 30.496 29.762 0.811 0.000 1.383 320 H HN 0.190 nan 8.280 nan 0.000 0.508 321 A N 0.482 123.681 122.820 0.632 0.000 1.970 321 A HA -0.091 4.234 4.320 0.008 0.000 0.216 321 A C 2.193 179.845 177.584 0.113 0.000 1.170 321 A CA 1.162 53.414 52.037 0.358 0.000 0.645 321 A CB -0.310 18.865 19.000 0.291 0.000 0.816 321 A HN 0.412 nan 8.150 nan 0.000 0.447 322 K N -1.276 119.130 120.400 0.010 0.000 2.025 322 K HA -0.176 4.149 4.320 0.008 0.000 0.207 322 K C 1.653 177.990 176.600 -0.438 0.000 1.049 322 K CA 1.789 57.892 56.287 -0.307 0.000 0.933 322 K CB -0.251 31.943 32.500 -0.509 0.000 0.714 322 K HN 0.650 nan 8.250 nan 0.000 0.438 323 W N -0.776 120.369 121.300 -0.259 0.000 2.704 323 W HA 0.158 4.823 4.660 0.007 0.000 0.266 323 W C 0.094 176.200 176.519 -0.688 0.000 1.266 323 W CA -0.492 56.472 57.345 -0.635 0.000 1.377 323 W CB 0.475 29.249 29.460 -1.143 0.000 1.082 323 W HN -0.090 nan 8.180 nan 0.000 0.608 324 F N 0.694 120.889 119.950 0.407 0.000 2.564 324 F HA 0.333 4.865 4.527 0.009 0.000 0.329 324 F C -1.779 174.198 175.800 0.295 0.000 1.458 324 F CA -2.973 55.232 58.000 0.342 0.000 1.117 324 F CB -0.073 39.163 39.000 0.392 0.000 1.383 324 F HN -0.268 nan 8.300 nan 0.000 0.571 325 P HA -0.125 nan 4.420 nan 0.000 0.228 325 P C 0.856 178.262 177.300 0.177 0.000 1.151 325 P CA 1.156 64.372 63.100 0.193 0.000 0.770 325 P CB 0.241 31.996 31.700 0.091 0.000 0.786 326 R N -1.375 119.247 120.500 0.203 0.000 2.427 326 R HA 0.154 4.499 4.340 0.008 0.000 0.262 326 R C 0.545 176.935 176.300 0.149 0.000 0.943 326 R CA -0.330 55.858 56.100 0.147 0.000 1.081 326 R CB -0.455 29.919 30.300 0.124 0.000 1.166 326 R HN 0.137 nan 8.270 nan 0.000 0.534 327 C N 1.810 121.234 119.300 0.206 0.000 2.633 327 C HA 0.033 4.498 4.460 0.008 0.000 0.415 327 C C 1.684 176.739 174.990 0.108 0.000 1.393 327 C CA -0.132 58.991 59.018 0.176 0.000 1.700 327 C CB 0.063 27.970 27.740 0.278 0.000 2.541 327 C HN 0.591 nan 8.230 nan 0.000 0.603 328 E N 2.926 123.177 120.200 0.085 0.000 2.150 328 E HA -0.155 4.200 4.350 0.008 0.000 0.193 328 E C 1.349 178.002 176.600 0.087 0.000 0.985 328 E CA 1.272 57.714 56.400 0.069 0.000 0.814 328 E CB -0.107 29.630 29.700 0.062 0.000 0.752 328 E HN 0.919 nan 8.360 nan 0.000 0.466 329 F N 1.539 121.466 119.950 -0.039 0.000 2.113 329 F HA -0.157 4.375 4.527 0.008 0.000 0.297 329 F C 2.079 177.892 175.800 0.021 0.000 1.103 329 F CA 0.911 58.916 58.000 0.009 0.000 1.248 329 F CB -0.244 38.726 39.000 -0.050 0.000 0.999 329 F HN -0.005 nan 8.300 nan 0.000 0.475 330 L N 0.901 122.141 121.223 0.028 0.000 1.990 330 L HA -0.228 4.117 4.340 0.008 0.000 0.213 330 L C 2.146 178.873 176.870 -0.239 0.000 1.072 330 L CA 2.109 56.875 54.840 -0.122 0.000 0.755 330 L CB -1.030 40.987 42.059 -0.070 0.000 0.889 330 L HN 0.282 nan 8.230 nan 0.000 0.432 331 I N -0.875 119.631 120.570 -0.108 0.000 2.252 331 I HA -0.259 3.916 4.170 0.008 0.000 0.245 331 I C 2.770 178.790 176.117 -0.163 0.000 1.102 331 I CA 1.304 62.544 61.300 -0.099 0.000 1.385 331 I CB -0.377 37.607 38.000 -0.027 0.000 1.064 331 I HN 0.303 nan 8.210 nan 0.000 0.414 332 R N 0.332 120.729 120.500 -0.172 0.000 2.096 332 R HA -0.138 4.207 4.340 0.008 0.000 0.235 332 R C 2.290 178.412 176.300 -0.296 0.000 1.127 332 R CA 1.376 57.367 56.100 -0.183 0.000 0.968 332 R CB 0.078 30.304 30.300 -0.123 0.000 0.861 332 R HN 0.234 nan 8.270 nan 0.000 0.440 333 M N -0.136 119.171 119.600 -0.487 0.000 2.325 333 M HA -0.020 4.465 4.480 0.008 0.000 0.265 333 M C 1.531 177.453 176.300 -0.629 0.000 1.094 333 M CA 1.386 56.341 55.300 -0.575 0.000 1.161 333 M CB -0.093 32.047 32.600 -0.767 0.000 1.358 333 M HN -0.063 nan 8.290 nan 0.000 0.446 334 K N -0.022 119.943 120.400 -0.725 0.000 2.354 334 K HA 0.357 4.682 4.320 0.008 0.000 0.194 334 K C 0.667 177.054 176.600 -0.355 0.000 1.045 334 K CA 0.626 56.467 56.287 -0.744 0.000 1.026 334 K CB 0.459 32.270 32.500 -1.148 0.000 0.866 334 K HN 0.407 nan 8.250 nan 0.000 0.530 335 G N 2.130 110.794 108.800 -0.226 0.000 2.719 335 G HA2 -0.236 3.728 3.960 0.008 0.000 0.686 335 G HA3 -0.236 3.728 3.960 0.008 0.000 0.686 335 G C 0.211 175.101 174.900 -0.017 0.000 1.201 335 G CA -0.065 44.973 45.100 -0.103 0.000 0.768 335 G HN 0.114 nan 8.290 nan 0.000 0.629 336 Q N 0.116 119.909 119.800 -0.011 0.000 2.224 336 Q HA -0.033 4.312 4.340 0.008 0.000 0.203 336 Q C 2.263 178.275 176.000 0.020 0.000 0.970 336 Q CA 2.628 58.436 55.803 0.009 0.000 0.865 336 Q CB -0.112 28.624 28.738 -0.002 0.000 0.922 336 Q HN 0.827 nan 8.270 nan 0.000 0.445 337 E N -1.155 119.059 120.200 0.022 0.000 2.072 337 E HA -0.190 4.165 4.350 0.008 0.000 0.191 337 E C 1.609 178.229 176.600 0.033 0.000 0.985 337 E CA 1.010 57.420 56.400 0.017 0.000 0.801 337 E CB -0.302 29.407 29.700 0.015 0.000 0.750 337 E HN 0.489 nan 8.360 nan 0.000 0.452 338 F N 0.916 120.819 119.950 -0.078 0.000 2.095 338 F HA -0.228 4.303 4.527 0.007 0.000 0.298 338 F C 1.935 177.702 175.800 -0.055 0.000 1.104 338 F CA 1.523 59.476 58.000 -0.079 0.000 1.232 338 F CB -0.379 38.540 39.000 -0.134 0.000 0.987 338 F HN -0.106 nan 8.300 nan 0.000 0.475 339 V N 0.796 120.711 119.914 0.002 0.000 2.261 339 V HA -0.321 3.804 4.120 0.008 0.000 0.246 339 V C 2.140 178.146 176.094 -0.147 0.000 1.047 339 V CA 2.277 64.529 62.300 -0.079 0.000 1.015 339 V CB -0.859 30.994 31.823 0.051 0.000 0.642 339 V HN 0.283 nan 8.190 nan 0.000 0.446 340 D N -0.405 119.943 120.400 -0.087 0.000 2.149 340 D HA -0.181 4.464 4.640 0.008 0.000 0.198 340 D C 2.232 178.458 176.300 -0.123 0.000 0.990 340 D CA 1.222 55.173 54.000 -0.083 0.000 0.839 340 D CB -0.271 40.499 40.800 -0.050 0.000 0.948 340 D HN 0.447 nan 8.370 nan 0.000 0.460 341 E N 0.433 120.535 120.200 -0.163 0.000 2.072 341 E HA -0.134 4.221 4.350 0.008 0.000 0.191 341 E C 2.153 178.617 176.600 -0.226 0.000 0.985 341 E CA 0.448 56.744 56.400 -0.173 0.000 0.801 341 E CB 0.040 29.637 29.700 -0.171 0.000 0.750 341 E HN 0.158 nan 8.360 nan 0.000 0.452 342 I N 1.611 121.969 120.570 -0.352 0.000 2.142 342 I HA -0.259 3.916 4.170 0.008 0.000 0.240 342 I C 2.460 178.449 176.117 -0.213 0.000 1.078 342 I CA 1.126 62.232 61.300 -0.323 0.000 1.343 342 I CB -1.449 36.297 38.000 -0.424 0.000 1.046 342 I HN 0.182 nan 8.210 nan 0.000 0.405 343 Q N 0.485 120.175 119.800 -0.185 0.000 2.248 343 Q HA -0.137 4.208 4.340 0.008 0.000 0.208 343 Q C 2.069 177.995 176.000 -0.123 0.000 0.984 343 Q CA 1.498 57.215 55.803 -0.143 0.000 0.875 343 Q CB -0.728 27.948 28.738 -0.105 0.000 0.910 343 Q HN 0.609 nan 8.270 nan 0.000 0.433 344 G N 0.374 109.104 108.800 -0.116 0.000 2.956 344 G HA2 -0.031 3.933 3.960 0.008 0.000 0.207 344 G HA3 -0.031 3.933 3.960 0.008 0.000 0.207 344 G C 0.560 175.407 174.900 -0.088 0.000 1.162 344 G CA -0.234 44.812 45.100 -0.090 0.000 0.796 344 G HN 0.140 nan 8.290 nan 0.000 0.527 345 R N 0.000 120.437 120.500 -0.105 0.000 2.786 345 R HA 0.000 4.345 4.340 0.008 0.000 0.208 345 R CA 0.000 56.045 56.100 -0.092 0.000 0.921 345 R CB 0.000 30.240 30.300 -0.100 0.000 0.687 345 R HN 0.000 nan 8.270 nan 0.000 0.535