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 3cbx_1_A DATA FIRST_RESID 260 DATA SEQUENCE GSHMNIITVT LNMEKYNFLG ISIVGQSNER GDGGIYIGSI MKGGAVAADG DATA SEQUENCE RIEPGDMLLQ VNDMNFENMS NDDAVRVLRD IVHKPGPIVL TVAKSGGGWK DATA SEQUENCE WYGWF 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 260 G HA2 0.000 nan 3.960 nan 0.000 0.244 260 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 260 G C 0.000 174.927 174.900 0.045 0.000 0.946 260 G CA 0.000 45.119 45.100 0.032 0.000 0.502 261 S N -0.915 114.810 115.700 0.042 0.000 2.562 261 S HA 0.303 4.758 4.470 -0.025 0.000 0.281 261 S C 0.368 175.016 174.600 0.079 0.000 1.333 261 S CA -0.252 57.984 58.200 0.059 0.000 1.052 261 S CB 0.156 63.382 63.200 0.043 0.000 0.884 261 S HN 0.839 nan 8.310 nan 0.000 0.506 262 H N 3.733 122.810 119.070 0.011 0.000 2.964 262 H HA 0.331 4.872 4.556 -0.024 0.000 0.328 262 H C -0.019 175.319 175.328 0.016 0.000 1.030 262 H CA 0.667 56.722 56.048 0.012 0.000 1.445 262 H CB 0.328 30.095 29.762 0.009 0.000 1.449 262 H HN 0.637 nan 8.280 nan 0.000 0.581 263 M N 4.584 123.878 119.600 -0.509 0.000 2.364 263 M HA 0.314 4.778 4.480 -0.025 0.000 0.334 263 M C -0.832 175.164 176.300 -0.507 0.000 1.107 263 M CA -0.548 54.536 55.300 -0.360 0.000 0.988 263 M CB 0.964 33.456 32.600 -0.179 0.000 1.673 263 M HN 0.737 nan 8.290 nan 0.000 0.441 264 N N 3.498 122.064 118.700 -0.223 0.000 2.513 264 N HA 0.533 5.257 4.740 -0.025 0.000 0.274 264 N C -1.285 174.180 175.510 -0.076 0.000 1.189 264 N CA -0.125 52.861 53.050 -0.107 0.000 0.975 264 N CB 1.023 39.511 38.487 0.002 0.000 1.157 264 N HN 0.499 nan 8.380 nan 0.000 0.465 265 I N 1.611 122.156 120.570 -0.041 0.000 2.608 265 I HA 0.476 4.631 4.170 -0.025 0.000 0.295 265 I C -0.519 175.591 176.117 -0.011 0.000 1.049 265 I CA -0.885 60.397 61.300 -0.030 0.000 1.063 265 I CB 1.630 39.609 38.000 -0.035 0.000 1.248 265 I HN 0.443 nan 8.210 nan 0.000 0.424 266 I N 0.751 121.313 120.570 -0.013 0.000 2.785 266 I HA 0.678 4.833 4.170 -0.025 0.000 0.302 266 I C -0.937 175.169 176.117 -0.018 0.000 1.069 266 I CA -0.370 60.925 61.300 -0.009 0.000 1.045 266 I CB 2.497 40.496 38.000 -0.001 0.000 1.236 266 I HN 0.332 nan 8.210 nan 0.000 0.429 267 T N 4.204 118.748 114.554 -0.017 0.000 2.809 267 T HA 0.563 4.897 4.350 -0.025 0.000 0.284 267 T C -0.579 174.109 174.700 -0.020 0.000 0.992 267 T CA -0.427 61.658 62.100 -0.025 0.000 0.957 267 T CB 1.717 70.569 68.868 -0.026 0.000 0.942 267 T HN 0.425 nan 8.240 nan 0.000 0.439 268 V N 3.863 123.763 119.914 -0.023 0.000 2.409 268 V HA 0.437 4.542 4.120 -0.025 0.000 0.291 268 V C 0.197 176.277 176.094 -0.023 0.000 1.020 268 V CA -0.726 61.561 62.300 -0.021 0.000 0.848 268 V CB 1.909 33.718 31.823 -0.023 0.000 0.990 268 V HN 0.941 nan 8.190 nan 0.000 0.430 269 T N 7.008 121.551 114.554 -0.018 0.000 2.744 269 T HA 0.610 4.945 4.350 -0.025 0.000 0.291 269 T C -0.295 174.395 174.700 -0.015 0.000 0.957 269 T CA -0.181 61.910 62.100 -0.015 0.000 1.002 269 T CB 0.487 69.350 68.868 -0.009 0.000 0.919 269 T HN 0.351 nan 8.240 nan 0.000 0.468 270 L N 3.988 125.201 121.223 -0.017 0.000 2.298 270 L HA 0.446 4.771 4.340 -0.025 0.000 0.284 270 L C 0.422 177.297 176.870 0.009 0.000 1.013 270 L CA -1.029 53.796 54.840 -0.024 0.000 0.824 270 L CB 0.998 43.026 42.059 -0.051 0.000 1.221 270 L HN 0.470 nan 8.230 nan 0.000 0.418 271 N N 4.055 122.778 118.700 0.038 0.000 2.401 271 N HA 0.125 4.849 4.740 -0.025 0.000 0.255 271 N C 0.466 176.061 175.510 0.143 0.000 1.110 271 N CA -0.188 52.906 53.050 0.073 0.000 0.949 271 N CB 0.962 39.496 38.487 0.079 0.000 1.110 271 N HN 0.529 nan 8.380 nan 0.000 0.490 272 M N 1.765 121.428 119.600 0.104 0.000 2.561 272 M HA 0.080 4.545 4.480 -0.025 0.000 0.238 272 M C 1.271 177.627 176.300 0.093 0.000 1.131 272 M CA 0.225 55.605 55.300 0.133 0.000 1.046 272 M CB -0.421 32.219 32.600 0.065 0.000 1.532 272 M HN 0.518 nan 8.290 nan 0.000 0.497 273 E N 1.427 121.656 120.200 0.048 0.000 2.086 273 E HA -0.196 4.139 4.350 -0.025 0.000 0.200 273 E C 1.179 177.722 176.600 -0.095 0.000 1.012 273 E CA 1.297 57.687 56.400 -0.017 0.000 0.812 273 E CB -0.110 29.577 29.700 -0.021 0.000 0.743 273 E HN 0.506 nan 8.360 nan 0.000 0.453 274 K N -0.548 119.736 120.400 -0.194 0.000 2.410 274 K HA 0.114 4.419 4.320 -0.025 0.000 0.200 274 K C -0.353 175.767 176.600 -0.800 0.000 1.023 274 K CA -0.101 55.909 56.287 -0.461 0.000 1.149 274 K CB 0.400 32.578 32.500 -0.538 0.000 0.859 274 K HN 0.066 nan 8.250 nan 0.000 0.514 275 Y N -0.663 119.553 120.300 -0.139 0.000 2.536 275 Y HA 0.208 4.743 4.550 -0.025 0.000 0.347 275 Y C 0.586 176.331 175.900 -0.259 0.000 1.000 275 Y CA -0.998 56.962 58.100 -0.234 0.000 1.051 275 Y CB 1.548 39.892 38.460 -0.193 0.000 1.259 275 Y HN -0.096 nan 8.280 nan 0.000 0.468 276 N N 1.031 119.545 118.700 -0.310 0.000 2.236 276 N HA 0.186 4.911 4.740 -0.025 0.000 0.196 276 N C -1.532 173.908 175.510 -0.118 0.000 1.114 276 N CA 0.120 53.024 53.050 -0.243 0.000 0.859 276 N CB 0.571 38.906 38.487 -0.253 0.000 0.982 276 N HN 0.408 nan 8.380 nan 0.000 0.493 277 F N -3.710 116.276 119.950 0.061 0.000 2.744 277 F HA 0.347 4.861 4.527 -0.022 0.000 0.311 277 F C -0.008 175.788 175.800 -0.006 0.000 1.144 277 F CA -1.276 56.727 58.000 0.006 0.000 0.938 277 F CB 0.577 39.572 39.000 -0.009 0.000 1.292 277 F HN -0.359 nan 8.300 nan 0.000 0.444 278 L N 1.647 123.025 121.223 0.258 0.000 2.156 278 L HA 0.217 4.541 4.340 -0.025 0.000 0.208 278 L C 1.630 178.609 176.870 0.182 0.000 1.095 278 L CA 1.300 56.214 54.840 0.125 0.000 0.770 278 L CB -0.713 41.381 42.059 0.057 0.000 0.914 278 L HN 1.281 nan 8.230 nan 0.000 0.439 279 G N 1.492 110.436 108.800 0.240 0.000 2.225 279 G HA2 -0.264 3.681 3.960 -0.025 0.000 0.264 279 G HA3 -0.264 3.681 3.960 -0.025 0.000 0.264 279 G C 0.033 174.918 174.900 -0.025 0.000 1.060 279 G CA 0.436 45.575 45.100 0.064 0.000 0.833 279 G HN 0.480 nan 8.290 nan 0.000 0.498 280 I N -1.985 118.563 120.570 -0.036 0.000 2.545 280 I HA 0.852 5.007 4.170 -0.025 0.000 0.292 280 I C 0.239 176.321 176.117 -0.057 0.000 1.040 280 I CA -0.713 60.564 61.300 -0.038 0.000 1.068 280 I CB 2.292 40.287 38.000 -0.010 0.000 1.251 280 I HN 0.289 nan 8.210 nan 0.000 0.424 281 S N 6.426 122.088 115.700 -0.063 0.000 2.616 281 S HA 0.714 5.168 4.470 -0.025 0.000 0.277 281 S C -0.415 174.165 174.600 -0.034 0.000 1.234 281 S CA -0.727 57.436 58.200 -0.061 0.000 1.028 281 S CB 1.710 64.862 63.200 -0.080 0.000 0.988 281 S HN 0.560 nan 8.310 nan 0.000 0.522 282 I N 2.482 123.036 120.570 -0.027 0.000 2.465 282 I HA 0.478 4.632 4.170 -0.025 0.000 0.291 282 I C -0.284 175.829 176.117 -0.007 0.000 1.014 282 I CA -0.795 60.501 61.300 -0.006 0.000 1.093 282 I CB 1.641 39.636 38.000 -0.008 0.000 1.267 282 I HN 0.793 nan 8.210 nan 0.000 0.431 283 V N 2.187 122.112 119.914 0.018 0.000 2.823 283 V HA 1.097 5.202 4.120 -0.025 0.000 0.312 283 V C -0.207 175.936 176.094 0.081 0.000 1.072 283 V CA -0.481 61.828 62.300 0.015 0.000 0.937 283 V CB 1.798 33.599 31.823 -0.036 0.000 1.013 283 V HN 0.909 nan 8.190 nan 0.000 0.430 284 G N 1.897 110.731 108.800 0.057 0.000 2.718 284 G HA2 0.573 4.518 3.960 -0.025 0.000 0.295 284 G HA3 0.573 4.518 3.960 -0.025 0.000 0.295 284 G C -1.876 173.057 174.900 0.056 0.000 1.421 284 G CA -0.713 44.444 45.100 0.095 0.000 0.902 284 G HN 0.958 nan 8.290 nan 0.000 0.501 285 Q N 0.037 119.883 119.800 0.076 0.000 2.307 285 Q HA 0.634 4.959 4.340 -0.025 0.000 0.262 285 Q C -0.959 175.061 176.000 0.035 0.000 0.961 285 Q CA -0.623 55.205 55.803 0.042 0.000 0.882 285 Q CB 1.596 30.359 28.738 0.042 0.000 1.264 285 Q HN 0.520 nan 8.270 nan 0.000 0.446 286 S N 3.761 119.472 115.700 0.019 0.000 2.736 286 S HA 0.602 5.057 4.470 -0.025 0.000 0.285 286 S C -1.450 173.156 174.600 0.010 0.000 1.163 286 S CA -0.585 57.623 58.200 0.013 0.000 1.025 286 S CB 0.508 63.711 63.200 0.005 0.000 1.030 286 S HN 0.869 nan 8.310 nan 0.000 0.486 287 N N 2.379 121.086 118.700 0.011 0.000 3.418 287 N HA 0.333 5.057 4.740 -0.025 0.000 0.316 287 N C 0.697 176.212 175.510 0.008 0.000 1.601 287 N CA -0.580 52.476 53.050 0.009 0.000 0.805 287 N CB -0.019 38.474 38.487 0.010 0.000 1.873 287 N HN 0.383 nan 8.380 nan 0.000 0.615 288 E N 0.218 120.423 120.200 0.008 0.000 2.267 288 E HA -0.186 4.148 4.350 -0.025 0.000 0.197 288 E C 0.786 177.391 176.600 0.008 0.000 0.998 288 E CA 1.134 57.538 56.400 0.007 0.000 0.830 288 E CB -0.169 29.535 29.700 0.006 0.000 0.751 288 E HN 0.589 nan 8.360 nan 0.000 0.491 289 R N 0.537 121.043 120.500 0.011 0.000 2.276 289 R HA 0.189 4.514 4.340 -0.025 0.000 0.196 289 R C 0.849 177.157 176.300 0.014 0.000 0.961 289 R CA 0.625 56.733 56.100 0.012 0.000 1.024 289 R CB 0.442 30.751 30.300 0.014 0.000 0.940 289 R HN 0.347 nan 8.270 nan 0.000 0.480 290 G N 0.411 109.219 108.800 0.014 0.000 2.325 290 G HA2 -0.115 3.830 3.960 -0.025 0.000 0.285 290 G HA3 -0.115 3.830 3.960 -0.025 0.000 0.285 290 G C -1.966 172.944 174.900 0.017 0.000 1.303 290 G CA -0.955 44.154 45.100 0.014 0.000 0.970 290 G HN 0.039 nan 8.290 nan 0.000 0.490 291 D N -0.117 120.293 120.400 0.017 0.000 2.217 291 D HA 0.570 5.195 4.640 -0.025 0.000 0.243 291 D C 0.982 177.301 176.300 0.032 0.000 1.054 291 D CA 0.602 54.613 54.000 0.019 0.000 0.838 291 D CB 1.588 42.391 40.800 0.005 0.000 1.162 291 D HN 0.802 nan 8.370 nan 0.000 0.472 292 G N 1.024 109.857 108.800 0.055 0.000 3.189 292 G HA2 0.497 4.441 3.960 -0.025 0.000 0.225 292 G HA3 0.497 4.441 3.960 -0.025 0.000 0.225 292 G C 0.719 175.665 174.900 0.076 0.000 1.159 292 G CA 0.184 45.334 45.100 0.083 0.000 0.763 292 G HN 0.812 nan 8.290 nan 0.000 0.549 293 G N -0.104 108.711 108.800 0.026 0.000 2.661 293 G HA2 0.036 3.981 3.960 -0.025 0.000 0.685 293 G HA3 0.036 3.981 3.960 -0.025 0.000 0.685 293 G C -0.318 174.542 174.900 -0.066 0.000 1.298 293 G CA -0.414 44.653 45.100 -0.054 0.000 0.855 293 G HN 1.034 nan 8.290 nan 0.000 0.560 294 I N -2.232 118.254 120.570 -0.140 0.000 2.493 294 I HA 0.865 5.020 4.170 -0.025 0.000 0.298 294 I C -0.611 175.392 176.117 -0.190 0.000 0.998 294 I CA -1.319 59.936 61.300 -0.075 0.000 1.137 294 I CB 1.753 39.721 38.000 -0.054 0.000 1.310 294 I HN 0.523 nan 8.210 nan 0.000 0.445 295 Y N 4.306 124.600 120.300 -0.010 0.000 2.570 295 Y HA 0.539 5.068 4.550 -0.036 0.000 0.345 295 Y C 0.024 175.902 175.900 -0.036 0.000 1.014 295 Y CA -1.185 56.904 58.100 -0.018 0.000 1.063 295 Y CB 1.725 40.157 38.460 -0.047 0.000 1.272 295 Y HN 0.355 nan 8.280 nan 0.000 0.477 296 I N 2.263 122.918 120.570 0.142 0.000 2.505 296 I HA 0.045 4.200 4.170 -0.025 0.000 0.287 296 I C 1.266 177.381 176.117 -0.003 0.000 1.104 296 I CA 0.338 61.669 61.300 0.052 0.000 1.387 296 I CB 0.054 38.078 38.000 0.041 0.000 1.404 296 I HN 0.998 nan 8.210 nan 0.000 0.528 297 G N 5.405 114.180 108.800 -0.042 0.000 2.394 297 G HA2 0.033 3.977 3.960 -0.025 0.000 0.215 297 G HA3 0.033 3.977 3.960 -0.025 0.000 0.215 297 G C 0.458 175.284 174.900 -0.124 0.000 1.165 297 G CA 0.853 45.888 45.100 -0.109 0.000 0.784 297 G HN 0.682 nan 8.290 nan 0.000 0.535 298 S N -1.786 113.860 115.700 -0.089 0.000 2.627 298 S HA 0.615 5.069 4.470 -0.025 0.000 0.268 298 S C -1.390 173.171 174.600 -0.065 0.000 1.130 298 S CA -0.966 57.182 58.200 -0.086 0.000 0.819 298 S CB 1.392 64.515 63.200 -0.128 0.000 1.100 298 S HN 0.117 nan 8.310 nan 0.000 0.465 299 I N 0.968 121.505 120.570 -0.056 0.000 2.569 299 I HA 0.549 4.704 4.170 -0.025 0.000 0.296 299 I C -1.010 175.077 176.117 -0.049 0.000 1.028 299 I CA -0.817 60.459 61.300 -0.040 0.000 1.082 299 I CB 2.130 40.121 38.000 -0.015 0.000 1.264 299 I HN 0.696 nan 8.210 nan 0.000 0.429 300 M N 6.134 125.708 119.600 -0.043 0.000 2.149 300 M HA 0.374 4.838 4.480 -0.025 0.000 0.342 300 M C -0.669 175.664 176.300 0.054 0.000 1.068 300 M CA -0.444 54.835 55.300 -0.035 0.000 0.991 300 M CB 0.591 33.114 32.600 -0.128 0.000 1.596 300 M HN 0.276 nan 8.290 nan 0.000 0.439 301 K N 3.164 123.595 120.400 0.051 0.000 2.485 301 K HA 0.383 4.687 4.320 -0.025 0.000 0.277 301 K C 0.925 177.627 176.600 0.169 0.000 0.990 301 K CA 0.994 57.332 56.287 0.085 0.000 0.994 301 K CB 0.009 32.543 32.500 0.057 0.000 0.906 301 K HN 1.025 nan 8.250 nan 0.000 0.488 302 G N 1.083 109.989 108.800 0.176 0.000 2.213 302 G HA2 -0.206 3.738 3.960 -0.025 0.000 0.226 302 G HA3 -0.206 3.738 3.960 -0.025 0.000 0.226 302 G C 0.435 175.484 174.900 0.249 0.000 0.992 302 G CA -0.251 44.978 45.100 0.215 0.000 0.632 302 G HN 0.890 nan 8.290 nan 0.000 0.511 303 G N -0.755 108.227 108.800 0.304 0.000 2.522 303 G HA2 0.712 4.657 3.960 -0.025 0.000 0.304 303 G HA3 0.712 4.657 3.960 -0.025 0.000 0.304 303 G C 1.231 175.981 174.900 -0.249 0.000 1.210 303 G CA 0.793 46.009 45.100 0.193 0.000 0.960 303 G HN 1.191 nan 8.290 nan 0.000 0.497 304 A N -0.599 121.915 122.820 -0.510 0.000 1.933 304 A HA -0.002 4.302 4.320 -0.025 0.000 0.218 304 A C 2.460 179.794 177.584 -0.417 0.000 1.175 304 A CA 1.941 53.441 52.037 -0.895 0.000 0.628 304 A CB -0.577 18.079 19.000 -0.574 0.000 0.814 304 A HN 0.526 nan 8.150 nan 0.000 0.444 305 V N -0.269 119.532 119.914 -0.189 0.000 2.427 305 V HA -0.200 3.904 4.120 -0.025 0.000 0.248 305 V C 3.031 179.076 176.094 -0.081 0.000 1.051 305 V CA 1.739 63.977 62.300 -0.103 0.000 1.048 305 V CB -1.138 30.659 31.823 -0.044 0.000 0.666 305 V HN 0.610 nan 8.190 nan 0.000 0.456 306 A N 0.126 122.909 122.820 -0.063 0.000 1.902 306 A HA -0.135 4.169 4.320 -0.025 0.000 0.217 306 A C 2.413 179.974 177.584 -0.038 0.000 1.181 306 A CA 2.104 54.124 52.037 -0.028 0.000 0.623 306 A CB -0.718 18.288 19.000 0.011 0.000 0.818 306 A HN 0.564 nan 8.150 nan 0.000 0.443 307 A N -0.152 122.614 122.820 -0.090 0.000 1.930 307 A HA -0.161 4.143 4.320 -0.025 0.000 0.217 307 A C 1.805 179.363 177.584 -0.043 0.000 1.175 307 A CA 2.045 54.053 52.037 -0.050 0.000 0.627 307 A CB -0.681 18.274 19.000 -0.075 0.000 0.815 307 A HN 0.611 nan 8.150 nan 0.000 0.443 308 D N -1.508 118.843 120.400 -0.082 0.000 2.117 308 D HA 0.094 4.719 4.640 -0.025 0.000 0.197 308 D C 1.362 177.649 176.300 -0.023 0.000 0.987 308 D CA 2.145 56.116 54.000 -0.049 0.000 0.829 308 D CB -0.212 40.550 40.800 -0.064 0.000 0.961 308 D HN 0.675 nan 8.370 nan 0.000 0.460 309 G N -0.347 108.440 108.800 -0.021 0.000 2.136 309 G HA2 -0.333 3.612 3.960 -0.025 0.000 0.242 309 G HA3 -0.333 3.612 3.960 -0.025 0.000 0.242 309 G C 1.079 175.980 174.900 0.002 0.000 0.989 309 G CA 0.546 45.643 45.100 -0.004 0.000 0.682 309 G HN 0.419 nan 8.290 nan 0.000 0.522 310 R N -0.983 119.516 120.500 -0.002 0.000 2.194 310 R HA 0.392 4.717 4.340 -0.025 0.000 0.194 310 R C 1.335 177.642 176.300 0.011 0.000 0.985 310 R CA 0.071 56.174 56.100 0.005 0.000 1.104 310 R CB 0.467 30.768 30.300 0.001 0.000 1.092 310 R HN 0.448 nan 8.270 nan 0.000 0.555 311 I N 1.904 122.478 120.570 0.007 0.000 2.638 311 I HA 0.049 4.203 4.170 -0.025 0.000 0.286 311 I C -0.011 176.122 176.117 0.028 0.000 1.088 311 I CA 0.402 61.711 61.300 0.016 0.000 1.397 311 I CB 0.883 38.887 38.000 0.007 0.000 1.414 311 I HN 0.093 nan 8.210 nan 0.000 0.566 312 E N 5.511 125.739 120.200 0.047 0.000 2.367 312 E HA 0.386 4.720 4.350 -0.025 0.000 0.273 312 E C -2.532 174.115 176.600 0.078 0.000 0.903 312 E CA -2.082 54.357 56.400 0.065 0.000 0.764 312 E CB 1.899 31.651 29.700 0.087 0.000 1.252 312 E HN 0.257 nan 8.360 nan 0.000 0.446 313 P HA -0.024 nan 4.420 nan 0.000 0.264 313 P C 0.596 177.955 177.300 0.099 0.000 1.183 313 P CA 1.144 64.270 63.100 0.044 0.000 0.763 313 P CB 0.379 32.093 31.700 0.022 0.000 0.807 314 G N 1.552 110.361 108.800 0.015 0.000 2.217 314 G HA2 -0.195 3.750 3.960 -0.025 0.000 0.246 314 G HA3 -0.195 3.750 3.960 -0.025 0.000 0.246 314 G C -0.010 175.068 174.900 0.296 0.000 0.990 314 G CA -0.237 44.925 45.100 0.102 0.000 0.627 314 G HN 0.504 nan 8.290 nan 0.000 0.522 315 D N 0.394 120.925 120.400 0.218 0.000 2.372 315 D HA 0.425 5.050 4.640 -0.025 0.000 0.243 315 D C 0.776 177.171 176.300 0.158 0.000 1.121 315 D CA 0.109 54.215 54.000 0.176 0.000 0.898 315 D CB 0.864 41.720 40.800 0.093 0.000 1.202 315 D HN 0.396 nan 8.370 nan 0.000 0.428 316 M N 2.494 122.101 119.600 0.010 0.000 2.157 316 M HA 0.220 4.684 4.480 -0.025 0.000 0.354 316 M C -1.099 175.117 176.300 -0.140 0.000 1.170 316 M CA -0.947 54.181 55.300 -0.287 0.000 1.060 316 M CB 0.876 33.219 32.600 -0.429 0.000 1.615 316 M HN 0.159 nan 8.290 nan 0.000 0.460 317 L N 6.658 127.817 121.223 -0.108 0.000 2.295 317 L HA 0.233 4.558 4.340 -0.025 0.000 0.288 317 L C -0.153 176.734 176.870 0.029 0.000 1.079 317 L CA 0.479 55.320 54.840 0.002 0.000 0.830 317 L CB 0.395 42.509 42.059 0.093 0.000 1.200 317 L HN 0.945 nan 8.230 nan 0.000 0.438 318 L N 3.165 124.350 121.223 -0.064 0.000 2.249 318 L HA 0.227 4.552 4.340 -0.025 0.000 0.207 318 L C 0.620 177.296 176.870 -0.324 0.000 1.090 318 L CA 0.317 55.093 54.840 -0.107 0.000 0.802 318 L CB -0.044 41.951 42.059 -0.107 0.000 0.947 318 L HN 0.723 nan 8.230 nan 0.000 0.453 319 Q N -0.236 119.285 119.800 -0.465 0.000 2.403 319 Q HA 0.384 4.709 4.340 -0.025 0.000 0.267 319 Q C -1.945 173.754 176.000 -0.502 0.000 0.991 319 Q CA -0.313 55.081 55.803 -0.682 0.000 0.906 319 Q CB 2.717 31.242 28.738 -0.354 0.000 1.422 319 Q HN -0.160 nan 8.270 nan 0.000 0.400 320 V N 4.728 124.311 119.914 -0.551 0.000 2.448 320 V HA 0.441 4.546 4.120 -0.025 0.000 0.295 320 V C 0.298 176.307 176.094 -0.141 0.000 1.025 320 V CA -0.404 61.773 62.300 -0.206 0.000 0.859 320 V CB 1.363 33.180 31.823 -0.010 0.000 0.988 320 V HN 1.028 nan 8.190 nan 0.000 0.431 321 N N 3.951 122.601 118.700 -0.083 0.000 1.194 321 N HA -0.256 4.468 4.740 -0.025 0.000 0.131 321 N C 0.770 176.230 175.510 -0.083 0.000 0.688 321 N CA 2.004 55.018 53.050 -0.060 0.000 0.927 321 N CB -0.662 37.808 38.487 -0.028 0.000 1.224 321 N HN 1.026 nan 8.380 nan 0.000 0.529 322 D N 0.533 120.894 120.400 -0.064 0.000 2.368 322 D HA 0.147 4.772 4.640 -0.025 0.000 0.218 322 D C 0.157 176.409 176.300 -0.080 0.000 1.112 322 D CA 0.229 54.190 54.000 -0.066 0.000 0.834 322 D CB -0.426 40.352 40.800 -0.037 0.000 0.953 322 D HN 0.451 nan 8.370 nan 0.000 0.505 323 M N 1.131 120.662 119.600 -0.116 0.000 2.080 323 M HA 0.174 4.639 4.480 -0.025 0.000 0.350 323 M C -0.059 176.057 176.300 -0.307 0.000 1.143 323 M CA -0.494 54.739 55.300 -0.111 0.000 1.064 323 M CB 1.217 33.813 32.600 -0.007 0.000 1.429 323 M HN -0.125 nan 8.290 nan 0.000 0.418 324 N N 1.919 120.500 118.700 -0.199 0.000 2.499 324 N HA 0.213 4.937 4.740 -0.025 0.000 0.281 324 N C -0.589 174.888 175.510 -0.055 0.000 1.098 324 N CA 0.035 52.944 53.050 -0.236 0.000 0.979 324 N CB 0.873 39.294 38.487 -0.109 0.000 1.121 324 N HN 0.465 nan 8.380 nan 0.000 0.466 325 F N 1.369 121.302 119.950 -0.029 0.000 2.695 325 F HA 0.261 4.792 4.527 0.008 0.000 0.303 325 F C 1.727 177.508 175.800 -0.032 0.000 1.091 325 F CA -0.263 57.719 58.000 -0.031 0.000 1.300 325 F CB -0.048 38.927 39.000 -0.041 0.000 1.071 325 F HN 0.565 nan 8.300 nan 0.000 0.578 326 E N 0.074 120.353 120.200 0.131 0.000 2.274 326 E HA -0.082 4.253 4.350 -0.025 0.000 0.194 326 E C 0.898 177.532 176.600 0.056 0.000 0.996 326 E CA 0.629 57.072 56.400 0.070 0.000 0.840 326 E CB -0.059 29.657 29.700 0.026 0.000 0.772 326 E HN 0.300 nan 8.360 nan 0.000 0.491 327 N N 0.579 119.316 118.700 0.063 0.000 2.234 327 N HA 0.122 4.847 4.740 -0.025 0.000 0.227 327 N C -0.005 175.531 175.510 0.043 0.000 1.151 327 N CA 0.117 53.193 53.050 0.043 0.000 0.865 327 N CB 0.586 39.093 38.487 0.033 0.000 1.066 327 N HN 0.241 nan 8.380 nan 0.000 0.515 328 M N -1.117 118.515 119.600 0.053 0.000 2.716 328 M HA 0.533 4.998 4.480 -0.025 0.000 0.307 328 M C 0.297 176.591 176.300 -0.009 0.000 1.223 328 M CA -0.861 54.452 55.300 0.022 0.000 0.871 328 M CB 1.573 34.186 32.600 0.023 0.000 1.739 328 M HN -0.143 nan 8.290 nan 0.000 0.475 329 S N 0.700 116.382 115.700 -0.029 0.000 2.584 329 S HA 0.162 4.617 4.470 -0.025 0.000 0.270 329 S C 0.462 175.012 174.600 -0.083 0.000 1.346 329 S CA -0.341 57.834 58.200 -0.041 0.000 1.018 329 S CB 0.354 63.533 63.200 -0.036 0.000 0.899 329 S HN 0.822 nan 8.310 nan 0.000 0.542 330 N N 1.849 120.505 118.700 -0.072 0.000 2.104 330 N HA -0.129 4.596 4.740 -0.025 0.000 0.190 330 N C 1.070 176.502 175.510 -0.129 0.000 1.024 330 N CA 1.716 54.705 53.050 -0.102 0.000 0.853 330 N CB -0.786 37.670 38.487 -0.052 0.000 1.008 330 N HN 0.689 nan 8.380 nan 0.000 0.424 331 D N 0.867 121.214 120.400 -0.088 0.000 2.104 331 D HA -0.113 4.511 4.640 -0.025 0.000 0.194 331 D C 1.275 177.509 176.300 -0.111 0.000 0.994 331 D CA 0.971 54.920 54.000 -0.084 0.000 0.830 331 D CB -0.360 40.408 40.800 -0.053 0.000 0.959 331 D HN 0.226 nan 8.370 nan 0.000 0.452 332 D N 0.208 120.540 120.400 -0.112 0.000 2.144 332 D HA -0.070 4.555 4.640 -0.025 0.000 0.199 332 D C 2.012 178.178 176.300 -0.223 0.000 0.984 332 D CA 1.165 55.094 54.000 -0.118 0.000 0.834 332 D CB -0.310 40.446 40.800 -0.073 0.000 0.955 332 D HN 0.131 nan 8.370 nan 0.000 0.465 333 A N 0.643 123.234 122.820 -0.382 0.000 1.883 333 A HA -0.173 4.132 4.320 -0.025 0.000 0.217 333 A C 2.537 179.713 177.584 -0.681 0.000 1.186 333 A CA 1.479 52.972 52.037 -0.907 0.000 0.624 333 A CB -0.851 17.477 19.000 -1.120 0.000 0.822 333 A HN 0.156 nan 8.150 nan 0.000 0.444 334 V N 0.033 119.726 119.914 -0.368 0.000 2.407 334 V HA -0.290 3.815 4.120 -0.025 0.000 0.248 334 V C 2.623 178.646 176.094 -0.119 0.000 1.055 334 V CA 2.261 64.444 62.300 -0.195 0.000 1.049 334 V CB -0.878 30.872 31.823 -0.123 0.000 0.662 334 V HN 0.533 nan 8.190 nan 0.000 0.455 335 R N -0.446 119.987 120.500 -0.112 0.000 2.091 335 R HA -0.139 4.186 4.340 -0.025 0.000 0.238 335 R C 2.237 178.521 176.300 -0.026 0.000 1.136 335 R CA 1.523 57.590 56.100 -0.056 0.000 0.959 335 R CB -0.614 29.656 30.300 -0.050 0.000 0.856 335 R HN 0.412 nan 8.270 nan 0.000 0.437 336 V N 1.351 121.238 119.914 -0.045 0.000 2.295 336 V HA -0.226 3.878 4.120 -0.025 0.000 0.246 336 V C 2.207 178.358 176.094 0.094 0.000 1.049 336 V CA 1.546 63.875 62.300 0.049 0.000 1.024 336 V CB -0.478 31.433 31.823 0.146 0.000 0.648 336 V HN 0.236 nan 8.190 nan 0.000 0.447 337 L N 0.312 121.577 121.223 0.071 0.000 2.042 337 L HA -0.178 4.147 4.340 -0.025 0.000 0.210 337 L C 2.546 179.472 176.870 0.094 0.000 1.076 337 L CA 2.085 56.991 54.840 0.110 0.000 0.749 337 L CB -0.724 41.381 42.059 0.077 0.000 0.893 337 L HN 0.182 nan 8.230 nan 0.000 0.432 338 R N -0.718 119.830 120.500 0.079 0.000 2.096 338 R HA -0.206 4.118 4.340 -0.025 0.000 0.235 338 R C 2.061 178.492 176.300 0.219 0.000 1.127 338 R CA 1.789 57.976 56.100 0.146 0.000 0.968 338 R CB -0.352 30.007 30.300 0.098 0.000 0.861 338 R HN 0.571 nan 8.270 nan 0.000 0.440 339 D N -0.018 120.456 120.400 0.123 0.000 2.097 339 D HA -0.144 4.481 4.640 -0.025 0.000 0.195 339 D C 1.832 178.215 176.300 0.138 0.000 0.989 339 D CA 1.330 55.397 54.000 0.110 0.000 0.827 339 D CB 0.027 40.865 40.800 0.064 0.000 0.966 339 D HN 0.248 nan 8.370 nan 0.000 0.456 340 I N 0.180 120.820 120.570 0.116 0.000 2.315 340 I HA -0.196 3.958 4.170 -0.025 0.000 0.248 340 I C 2.341 178.506 176.117 0.080 0.000 1.117 340 I CA 0.884 62.240 61.300 0.093 0.000 1.404 340 I CB -0.178 37.874 38.000 0.088 0.000 1.071 340 I HN 0.113 nan 8.210 nan 0.000 0.419 341 V N -2.363 117.596 119.914 0.075 0.000 2.970 341 V HA -0.194 3.911 4.120 -0.025 0.000 0.260 341 V C 1.681 177.708 176.094 -0.112 0.000 1.100 341 V CA 1.531 63.821 62.300 -0.016 0.000 1.122 341 V CB -1.233 30.559 31.823 -0.051 0.000 0.721 341 V HN 0.417 nan 8.190 nan 0.000 0.483 342 H N 0.194 119.288 119.070 0.040 0.000 2.526 342 H HA 0.427 4.965 4.556 -0.031 0.000 0.274 342 H C 0.513 175.858 175.328 0.029 0.000 0.999 342 H CA 0.107 56.175 56.048 0.034 0.000 1.157 342 H CB 0.151 29.930 29.762 0.028 0.000 1.407 342 H HN 0.468 nan 8.280 nan 0.000 0.568 343 K N 1.399 121.860 120.400 0.102 0.000 2.203 343 K HA 0.277 4.582 4.320 -0.025 0.000 0.251 343 K C -2.300 174.325 176.600 0.041 0.000 0.944 343 K CA -2.076 54.252 56.287 0.068 0.000 0.829 343 K CB 1.452 33.989 32.500 0.062 0.000 1.125 343 K HN -0.007 nan 8.250 nan 0.000 0.430 344 P HA 0.239 nan 4.420 nan 0.000 0.274 344 P C 0.004 177.317 177.300 0.021 0.000 1.256 344 P CA -0.055 63.059 63.100 0.022 0.000 0.795 344 P CB 0.539 32.250 31.700 0.018 0.000 1.038 345 G N -0.124 108.687 108.800 0.018 0.000 2.661 345 G HA2 -0.055 3.890 3.960 -0.025 0.000 0.685 345 G HA3 -0.055 3.890 3.960 -0.025 0.000 0.685 345 G C -3.139 171.773 174.900 0.020 0.000 1.298 345 G CA -0.996 44.115 45.100 0.017 0.000 0.855 345 G HN 0.504 nan 8.290 nan 0.000 0.560 346 P HA 0.485 nan 4.420 nan 0.000 0.269 346 P C -0.025 177.282 177.300 0.011 0.000 1.209 346 P CA 0.003 63.112 63.100 0.015 0.000 0.776 346 P CB 0.469 32.176 31.700 0.011 0.000 0.876 347 I N 1.837 122.412 120.570 0.008 0.000 2.465 347 I HA 0.273 4.427 4.170 -0.025 0.000 0.291 347 I C -0.581 175.532 176.117 -0.007 0.000 1.014 347 I CA -1.017 60.286 61.300 0.004 0.000 1.093 347 I CB 2.077 40.083 38.000 0.010 0.000 1.267 347 I HN -0.053 nan 8.210 nan 0.000 0.431 348 V N 7.344 127.250 119.914 -0.014 0.000 2.347 348 V HA 0.436 4.541 4.120 -0.025 0.000 0.280 348 V C -0.104 175.967 176.094 -0.038 0.000 1.021 348 V CA -0.487 61.797 62.300 -0.026 0.000 0.847 348 V CB 1.389 33.194 31.823 -0.030 0.000 0.990 348 V HN 0.455 nan 8.190 nan 0.000 0.444 349 L N 4.335 125.537 121.223 -0.036 0.000 2.322 349 L HA 0.635 4.960 4.340 -0.025 0.000 0.281 349 L C 0.020 176.859 176.870 -0.051 0.000 1.014 349 L CA -0.246 54.569 54.840 -0.042 0.000 0.815 349 L CB 2.104 44.151 42.059 -0.020 0.000 1.247 349 L HN 0.527 nan 8.230 nan 0.000 0.421 350 T N 2.800 117.307 114.554 -0.077 0.000 2.786 350 T HA 0.513 4.848 4.350 -0.025 0.000 0.283 350 T C -0.295 174.364 174.700 -0.068 0.000 0.992 350 T CA -0.502 61.555 62.100 -0.071 0.000 0.954 350 T CB 1.716 70.532 68.868 -0.087 0.000 0.934 350 T HN 0.407 nan 8.240 nan 0.000 0.440 351 V N 0.762 120.650 119.914 -0.043 0.000 2.680 351 V HA 0.981 5.086 4.120 -0.025 0.000 0.309 351 V C 0.019 176.095 176.094 -0.031 0.000 1.052 351 V CA -1.486 60.794 62.300 -0.034 0.000 0.908 351 V CB 1.327 33.145 31.823 -0.008 0.000 1.001 351 V HN 0.978 nan 8.190 nan 0.000 0.431 352 A N 3.727 126.525 122.820 -0.036 0.000 2.409 352 A HA 0.520 4.825 4.320 -0.025 0.000 0.262 352 A C 0.580 178.169 177.584 0.008 0.000 1.113 352 A CA -0.508 51.513 52.037 -0.027 0.000 0.790 352 A CB 0.155 19.135 19.000 -0.034 0.000 1.046 352 A HN 0.778 nan 8.150 nan 0.000 0.496 353 K N 2.744 123.148 120.400 0.007 0.000 2.715 353 K HA 0.053 4.358 4.320 -0.025 0.000 0.248 353 K C 0.992 177.629 176.600 0.061 0.000 1.276 353 K CA 0.579 56.887 56.287 0.035 0.000 1.209 353 K CB -0.377 32.135 32.500 0.021 0.000 1.509 353 K HN 0.781 nan 8.250 nan 0.000 0.261 354 S N -1.583 114.182 115.700 0.107 0.000 2.558 354 S HA 0.064 4.518 4.470 -0.025 0.000 0.217 354 S C 1.158 175.884 174.600 0.210 0.000 0.975 354 S CA -0.232 58.064 58.200 0.161 0.000 0.912 354 S CB 0.368 63.717 63.200 0.248 0.000 0.776 354 S HN 0.366 nan 8.310 nan 0.000 0.526 355 G N 0.411 109.334 108.800 0.204 0.000 2.543 355 G HA2 0.592 4.537 3.960 -0.025 0.000 0.267 355 G HA3 0.592 4.537 3.960 -0.025 0.000 0.267 355 G C 0.331 175.352 174.900 0.200 0.000 1.406 355 G CA -0.329 44.934 45.100 0.272 0.000 1.048 355 G HN 1.285 nan 8.290 nan 0.000 0.548 356 G N -3.311 105.628 108.800 0.233 0.000 2.692 356 G HA2 0.436 4.381 3.960 -0.025 0.000 0.686 356 G HA3 0.436 4.381 3.960 -0.025 0.000 0.686 356 G C 0.959 175.862 174.900 0.004 0.000 1.243 356 G CA 0.538 45.708 45.100 0.116 0.000 0.782 356 G HN 2.516 nan 8.290 nan 0.000 0.625 357 G N -1.214 107.565 108.800 -0.035 0.000 2.148 357 G HA2 -0.217 3.728 3.960 -0.025 0.000 0.254 357 G HA3 -0.217 3.728 3.960 -0.025 0.000 0.254 357 G C 0.476 175.232 174.900 -0.239 0.000 0.981 357 G CA 1.152 46.154 45.100 -0.163 0.000 0.670 357 G HN 1.507 nan 8.290 nan 0.000 0.528 358 W N 0.091 121.396 121.300 0.010 0.000 2.438 358 W HA 0.707 5.358 4.660 -0.014 0.000 0.324 358 W C 0.518 177.031 176.519 -0.010 0.000 1.119 358 W CA -0.758 56.593 57.345 0.010 0.000 1.221 358 W CB 1.318 30.785 29.460 0.012 0.000 1.253 358 W HN 0.115 nan 8.180 nan 0.000 0.555 359 K N 2.453 123.007 120.400 0.257 0.000 2.468 359 K HA 0.282 4.587 4.320 -0.025 0.000 0.252 359 K C -1.762 174.842 176.600 0.006 0.000 0.932 359 K CA -0.766 55.524 56.287 0.005 0.000 0.794 359 K CB 1.347 33.698 32.500 -0.248 0.000 1.241 359 K HN 0.528 nan 8.250 nan 0.000 0.428 360 W N 5.144 126.329 121.300 -0.191 0.000 2.331 360 W HA 0.264 4.908 4.660 -0.027 0.000 0.306 360 W C -0.682 175.693 176.519 -0.240 0.000 1.162 360 W CA -0.226 57.040 57.345 -0.131 0.000 1.232 360 W CB 0.513 29.934 29.460 -0.065 0.000 1.235 360 W HN 0.680 nan 8.180 nan 0.000 0.479 361 Y N 4.832 124.959 120.300 -0.288 0.000 2.457 361 Y HA 0.295 4.829 4.550 -0.026 0.000 0.263 361 Y C 1.625 177.121 175.900 -0.673 0.000 1.164 361 Y CA 0.582 58.519 58.100 -0.271 0.000 1.274 361 Y CB -0.194 38.273 38.460 0.012 0.000 1.097 361 Y HN 0.700 nan 8.280 nan 0.000 0.523 362 G N -0.189 107.624 108.800 -1.645 0.000 2.584 362 G HA2 -0.284 3.660 3.960 -0.025 0.000 0.229 362 G HA3 -0.284 3.660 3.960 -0.025 0.000 0.229 362 G C -0.855 173.540 174.900 -0.842 0.000 1.320 362 G CA -0.684 43.352 45.100 -1.773 0.000 0.891 362 G HN 0.215 nan 8.290 nan 0.000 0.573 363 W N -0.315 120.694 121.300 -0.485 0.000 2.512 363 W HA 0.759 5.400 4.660 -0.031 0.000 0.335 363 W C 0.011 176.245 176.519 -0.475 0.000 1.088 363 W CA -0.405 56.810 57.345 -0.218 0.000 1.236 363 W CB 1.154 30.578 29.460 -0.061 0.000 1.307 363 W HN 0.453 nan 8.180 nan 0.000 0.567 364 F N 0.000 120.047 119.950 0.162 0.000 2.286 364 F HA 0.000 4.511 4.527 -0.027 0.000 0.279 364 F CA 0.000 58.047 58.000 0.078 0.000 1.383 364 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 364 F HN 0.000 nan 8.300 nan 0.000 0.574