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 2i5f_1_A DATA FIRST_RESID 241 DATA SEQUENCE FTGVIIKQGC LLKQGHRRKN WKVRKFILRE DPAYLHYYDP AGAEDPLGAI DATA SEQUENCE HLRGCVVTSV ESXXXXXXXX EENLFEIITA DEVHYFLQAA TPKERTEWIK DATA SEQUENCE AIQMASR 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 241 F HA 0.000 nan 4.527 nan 0.000 0.279 241 F C 0.000 175.750 175.800 -0.083 0.000 0.967 241 F CA 0.000 57.950 58.000 -0.084 0.000 1.383 241 F CB 0.000 38.913 39.000 -0.145 0.000 1.145 242 T N -2.126 112.468 114.554 0.068 0.000 3.085 242 T HA 0.450 4.800 4.350 -0.000 0.000 0.264 242 T C 1.135 175.852 174.700 0.029 0.000 1.019 242 T CA 0.286 62.408 62.100 0.037 0.000 0.910 242 T CB 0.216 69.097 68.868 0.022 0.000 1.059 242 T HN 0.179 nan 8.240 nan 0.000 0.542 243 G N 1.413 110.238 108.800 0.040 0.000 2.590 243 G HA2 0.384 4.344 3.960 -0.000 0.000 0.276 243 G HA3 0.384 4.344 3.960 -0.000 0.000 0.276 243 G C 0.092 175.017 174.900 0.043 0.000 1.337 243 G CA -0.179 44.944 45.100 0.039 0.000 1.030 243 G HN 0.501 nan 8.290 nan 0.000 0.534 244 V N -0.332 119.606 119.914 0.039 0.000 2.872 244 V HA 0.239 4.359 4.120 -0.000 0.000 0.307 244 V C 0.464 176.589 176.094 0.052 0.000 1.072 244 V CA -0.299 62.022 62.300 0.035 0.000 1.148 244 V CB 0.351 32.190 31.823 0.026 0.000 0.954 244 V HN 0.400 nan 8.190 nan 0.000 0.490 245 I N 7.546 128.143 120.570 0.045 0.000 2.352 245 I HA 0.179 4.349 4.170 -0.000 0.000 0.290 245 I C 0.848 176.992 176.117 0.046 0.000 1.036 245 I CA -0.525 60.814 61.300 0.064 0.000 1.336 245 I CB 1.331 39.365 38.000 0.057 0.000 1.407 245 I HN 0.605 nan 8.210 nan 0.000 0.497 246 I N 4.664 125.270 120.570 0.059 0.000 2.480 246 I HA 0.045 4.215 4.170 -0.000 0.000 0.251 246 I C 0.894 176.990 176.117 -0.035 0.000 1.124 246 I CA 1.241 62.554 61.300 0.021 0.000 1.444 246 I CB -0.769 37.257 38.000 0.042 0.000 1.098 246 I HN 0.573 nan 8.210 nan 0.000 0.428 247 K N 0.834 121.217 120.400 -0.028 0.000 2.562 247 K HA 0.385 4.705 4.320 -0.000 0.000 0.267 247 K C -1.403 175.199 176.600 0.004 0.000 0.938 247 K CA -0.566 55.615 56.287 -0.177 0.000 0.840 247 K CB 2.035 34.215 32.500 -0.533 0.000 1.390 247 K HN 0.151 nan 8.250 nan 0.000 0.428 248 Q N 1.522 121.337 119.800 0.025 0.000 2.462 248 Q HA 0.828 5.167 4.340 -0.000 0.000 0.285 248 Q C -0.824 175.392 176.000 0.359 0.000 1.035 248 Q CA -1.125 54.859 55.803 0.303 0.000 0.799 248 Q CB 2.573 31.435 28.738 0.207 0.000 1.452 248 Q HN 0.755 nan 8.270 nan 0.000 0.404 249 G N -0.158 108.990 108.800 0.579 0.000 2.328 249 G HA2 0.311 4.271 3.960 -0.000 0.000 0.299 249 G HA3 0.311 4.271 3.960 -0.000 0.000 0.299 249 G C -1.309 173.906 174.900 0.525 0.000 1.435 249 G CA -0.701 44.690 45.100 0.486 0.000 0.865 249 G HN 0.791 nan 8.290 nan 0.000 0.601 250 C N -0.021 119.502 119.300 0.371 0.000 2.466 250 C HA 0.851 5.311 4.460 -0.000 0.000 0.379 250 C C 0.491 175.632 174.990 0.251 0.000 1.251 250 C CA -0.123 59.092 59.018 0.327 0.000 2.263 250 C CB -0.395 27.478 27.740 0.221 0.000 2.511 250 C HN 0.624 nan 8.230 nan 0.000 0.573 251 L N 2.341 123.694 121.223 0.217 0.000 2.415 251 L HA 0.558 4.898 4.340 -0.000 0.000 0.256 251 L C -0.772 176.154 176.870 0.093 0.000 1.010 251 L CA -0.637 54.197 54.840 -0.010 0.000 0.826 251 L CB 1.251 43.011 42.059 -0.498 0.000 1.405 251 L HN 0.455 nan 8.230 nan 0.000 0.410 252 L N 1.998 123.246 121.223 0.042 0.000 2.326 252 L HA 0.440 4.779 4.340 -0.000 0.000 0.278 252 L C -0.137 176.866 176.870 0.221 0.000 1.092 252 L CA -0.130 54.805 54.840 0.158 0.000 0.810 252 L CB 1.137 43.271 42.059 0.125 0.000 1.153 252 L HN 0.494 nan 8.230 nan 0.000 0.439 253 K N 3.104 123.632 120.400 0.213 0.000 2.316 253 K HA 0.322 4.642 4.320 -0.000 0.000 0.251 253 K C -1.021 175.407 176.600 -0.287 0.000 0.934 253 K CA -0.705 55.582 56.287 0.001 0.000 0.802 253 K CB 1.971 34.477 32.500 0.009 0.000 1.171 253 K HN 0.541 nan 8.250 nan 0.000 0.426 254 Q N 2.074 121.352 119.800 -0.869 0.000 2.243 254 Q HA 0.326 4.665 4.340 -0.000 0.000 0.252 254 Q C -0.192 175.389 176.000 -0.699 0.000 0.909 254 Q CA -0.574 54.474 55.803 -1.258 0.000 0.922 254 Q CB 1.292 29.006 28.738 -1.706 0.000 1.215 254 Q HN 0.845 nan 8.270 nan 0.000 0.427 255 G N 1.625 110.123 108.800 -0.504 0.000 2.572 255 G HA2 0.055 4.014 3.960 -0.000 0.000 0.261 255 G HA3 0.055 4.014 3.960 -0.000 0.000 0.261 255 G C -0.225 174.459 174.900 -0.360 0.000 1.197 255 G CA -0.183 44.733 45.100 -0.306 0.000 0.870 255 G HN 0.884 nan 8.290 nan 0.000 0.548 256 H N -0.412 118.559 119.070 -0.164 0.000 2.403 256 H HA 0.096 4.655 4.556 0.006 0.000 0.298 256 H C 2.674 177.924 175.328 -0.130 0.000 1.059 256 H CA 1.229 57.180 56.048 -0.160 0.000 1.363 256 H CB 0.385 30.053 29.762 -0.156 0.000 1.410 256 H HN 0.407 nan 8.280 nan 0.000 0.528 257 R N -0.320 120.170 120.500 -0.016 0.000 2.103 257 R HA 0.218 4.558 4.340 -0.000 0.000 0.212 257 R C 1.744 178.018 176.300 -0.044 0.000 1.107 257 R CA 0.446 56.531 56.100 -0.024 0.000 1.025 257 R CB 0.399 30.692 30.300 -0.011 0.000 0.929 257 R HN 0.131 nan 8.270 nan 0.000 0.456 258 R N 0.089 120.556 120.500 -0.054 0.000 2.282 258 R HA 0.140 4.480 4.340 -0.000 0.000 0.195 258 R C 0.002 176.259 176.300 -0.072 0.000 0.909 258 R CA 0.075 56.146 56.100 -0.049 0.000 1.039 258 R CB 0.658 30.938 30.300 -0.033 0.000 1.015 258 R HN -0.017 nan 8.270 nan 0.000 0.513 259 K N 0.374 120.692 120.400 -0.136 0.000 3.379 259 K HA -0.104 4.216 4.320 -0.000 0.000 0.300 259 K C -0.807 175.652 176.600 -0.234 0.000 1.302 259 K CA 0.411 56.573 56.287 -0.208 0.000 0.877 259 K CB -1.771 30.669 32.500 -0.100 0.000 1.343 259 K HN 0.233 nan 8.250 nan 0.000 0.488 260 N N -0.114 118.477 118.700 -0.181 0.000 2.463 260 N HA 0.317 5.057 4.740 -0.000 0.000 0.270 260 N C 0.004 175.385 175.510 -0.215 0.000 1.205 260 N CA 0.081 53.077 53.050 -0.089 0.000 0.974 260 N CB 0.371 38.850 38.487 -0.012 0.000 1.197 260 N HN 0.045 nan 8.380 nan 0.000 0.504 261 W N 0.696 121.962 121.300 -0.057 0.000 2.478 261 W HA 0.444 5.089 4.660 -0.024 0.000 0.318 261 W C 0.246 176.739 176.519 -0.044 0.000 1.062 261 W CA -0.544 56.757 57.345 -0.073 0.000 1.210 261 W CB 1.105 30.504 29.460 -0.101 0.000 1.325 261 W HN 0.046 nan 8.180 nan 0.000 0.496 262 K N 1.912 122.416 120.400 0.175 0.000 2.422 262 K HA 0.528 4.848 4.320 -0.000 0.000 0.251 262 K C -1.105 175.577 176.600 0.137 0.000 0.933 262 K CA -1.167 55.193 56.287 0.121 0.000 0.798 262 K CB 2.628 35.169 32.500 0.068 0.000 1.238 262 K HN 0.101 nan 8.250 nan 0.000 0.428 263 V N 3.210 123.197 119.914 0.122 0.000 2.508 263 V HA 0.208 4.328 4.120 -0.000 0.000 0.281 263 V C 0.003 176.184 176.094 0.145 0.000 1.041 263 V CA -0.009 62.373 62.300 0.137 0.000 1.016 263 V CB 0.491 32.381 31.823 0.111 0.000 0.984 263 V HN 0.620 nan 8.190 nan 0.000 0.478 264 R N 2.803 123.425 120.500 0.203 0.000 2.807 264 R HA 0.584 4.924 4.340 -0.000 0.000 0.276 264 R C -0.698 175.727 176.300 0.208 0.000 0.979 264 R CA -1.056 55.125 56.100 0.135 0.000 0.928 264 R CB 1.375 31.645 30.300 -0.049 0.000 1.191 264 R HN 0.623 nan 8.270 nan 0.000 0.471 265 K N 1.538 122.035 120.400 0.162 0.000 2.234 265 K HA 0.398 4.718 4.320 -0.000 0.000 0.282 265 K C -1.322 175.403 176.600 0.208 0.000 1.039 265 K CA 0.124 56.562 56.287 0.252 0.000 0.928 265 K CB 0.410 33.021 32.500 0.184 0.000 1.039 265 K HN 0.327 nan 8.250 nan 0.000 0.470 266 F N 4.444 124.575 119.950 0.301 0.000 2.480 266 F HA 0.555 5.078 4.527 -0.007 0.000 0.329 266 F C -0.096 175.984 175.800 0.468 0.000 1.091 266 F CA -0.777 57.420 58.000 0.327 0.000 0.972 266 F CB 1.368 40.362 39.000 -0.010 0.000 1.150 266 F HN 0.256 nan 8.300 nan 0.000 0.467 267 I N 4.193 125.141 120.570 0.630 0.000 2.534 267 I HA 0.305 4.474 4.170 -0.000 0.000 0.288 267 I C -1.524 174.908 176.117 0.526 0.000 1.077 267 I CA -0.889 60.727 61.300 0.526 0.000 1.051 267 I CB 2.159 40.383 38.000 0.374 0.000 1.234 267 I HN 0.295 nan 8.210 nan 0.000 0.425 268 L N 7.556 129.068 121.223 0.481 0.000 2.307 268 L HA 0.630 4.970 4.340 -0.000 0.000 0.284 268 L C -0.569 176.473 176.870 0.287 0.000 1.023 268 L CA 0.140 55.230 54.840 0.416 0.000 0.810 268 L CB 0.968 43.277 42.059 0.417 0.000 1.231 268 L HN 0.555 nan 8.230 nan 0.000 0.423 269 R N 2.781 123.461 120.500 0.301 0.000 2.867 269 R HA 0.608 4.948 4.340 -0.000 0.000 0.268 269 R C -1.132 175.304 176.300 0.226 0.000 1.014 269 R CA -0.881 55.358 56.100 0.230 0.000 0.946 269 R CB 2.112 32.551 30.300 0.232 0.000 1.208 269 R HN 0.755 nan 8.270 nan 0.000 0.477 270 E N -0.076 120.221 120.200 0.163 0.000 2.281 270 E HA 0.269 4.619 4.350 -0.000 0.000 0.262 270 E C -1.043 175.629 176.600 0.119 0.000 0.933 270 E CA -0.835 55.647 56.400 0.136 0.000 0.809 270 E CB 1.266 31.020 29.700 0.090 0.000 1.242 270 E HN 0.455 nan 8.360 nan 0.000 0.418 271 D N 1.177 121.640 120.400 0.105 0.000 2.927 271 D HA -0.095 4.545 4.640 -0.000 0.000 0.236 271 D C -2.190 174.130 176.300 0.033 0.000 1.163 271 D CA 0.271 54.311 54.000 0.066 0.000 0.801 271 D CB -0.399 40.422 40.800 0.036 0.000 0.975 271 D HN 0.490 nan 8.370 nan 0.000 0.413 272 P HA 0.539 nan 4.420 nan 0.000 0.280 272 P C -0.830 176.665 177.300 0.324 0.000 1.272 272 P CA -0.746 62.473 63.100 0.199 0.000 0.819 272 P CB 0.990 32.862 31.700 0.287 0.000 1.122 273 A N 1.282 124.263 122.820 0.267 0.000 2.451 273 A HA 0.410 4.730 4.320 -0.000 0.000 0.266 273 A C -0.958 176.782 177.584 0.261 0.000 1.119 273 A CA 0.329 52.492 52.037 0.209 0.000 0.786 273 A CB -0.794 18.245 19.000 0.065 0.000 1.061 273 A HN 0.520 nan 8.150 nan 0.000 0.503 274 Y N 0.984 121.433 120.300 0.247 0.000 2.544 274 Y HA 0.474 5.023 4.550 -0.001 0.000 0.342 274 Y C -0.650 175.425 175.900 0.291 0.000 1.062 274 Y CA -0.825 57.444 58.100 0.281 0.000 1.023 274 Y CB 2.160 40.881 38.460 0.436 0.000 1.308 274 Y HN 0.539 nan 8.280 nan 0.000 0.457 275 L N 4.566 125.992 121.223 0.339 0.000 2.342 275 L HA 0.471 4.811 4.340 -0.000 0.000 0.276 275 L C -1.379 175.655 176.870 0.273 0.000 0.997 275 L CA -0.347 54.714 54.840 0.367 0.000 0.838 275 L CB 0.221 42.442 42.059 0.270 0.000 1.224 275 L HN 0.797 nan 8.230 nan 0.000 0.416 276 H N 4.461 123.670 119.070 0.232 0.000 2.472 276 H HA 0.577 5.132 4.556 -0.001 0.000 0.335 276 H C -0.863 174.390 175.328 -0.125 0.000 1.136 276 H CA 0.172 56.188 56.048 -0.055 0.000 1.264 276 H CB 1.376 31.095 29.762 -0.072 0.000 1.486 276 H HN 0.516 nan 8.280 nan 0.000 0.517 277 Y N -0.293 119.712 120.300 -0.491 0.000 2.545 277 Y HA 0.671 5.225 4.550 0.005 0.000 0.348 277 Y C -1.606 173.879 175.900 -0.692 0.000 1.002 277 Y CA -1.281 56.408 58.100 -0.685 0.000 1.039 277 Y CB 1.112 38.849 38.460 -1.205 0.000 1.271 277 Y HN 0.459 nan 8.280 nan 0.000 0.467 278 Y N 0.008 120.246 120.300 -0.103 0.000 2.644 278 Y HA 0.235 4.783 4.550 -0.003 0.000 0.338 278 Y C -0.520 175.374 175.900 -0.009 0.000 1.119 278 Y CA -1.610 56.458 58.100 -0.053 0.000 1.060 278 Y CB 1.158 39.599 38.460 -0.031 0.000 1.294 278 Y HN 0.807 nan 8.280 nan 0.000 0.472 279 D N 1.639 122.142 120.400 0.171 0.000 2.601 279 D HA -0.080 4.560 4.640 -0.000 0.000 0.229 279 D C -2.118 174.259 176.300 0.128 0.000 1.140 279 D CA -0.616 53.459 54.000 0.123 0.000 0.862 279 D CB 1.385 42.244 40.800 0.099 0.000 1.192 279 D HN 0.224 nan 8.370 nan 0.000 0.480 280 P HA -0.059 nan 4.420 nan 0.000 0.228 280 P C 0.969 178.314 177.300 0.075 0.000 1.151 280 P CA 1.251 64.412 63.100 0.101 0.000 0.770 280 P CB 0.033 31.788 31.700 0.092 0.000 0.786 281 A N -0.442 122.412 122.820 0.058 0.000 2.169 281 A HA 0.356 4.675 4.320 -0.000 0.000 0.212 281 A C 1.787 179.369 177.584 -0.003 0.000 1.153 281 A CA 0.811 52.867 52.037 0.031 0.000 0.756 281 A CB -1.379 17.636 19.000 0.026 0.000 0.813 281 A HN 0.238 nan 8.150 nan 0.000 0.471 282 G N -1.802 106.995 108.800 -0.006 0.000 2.203 282 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.263 282 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.263 282 G C 0.908 175.739 174.900 -0.115 0.000 1.012 282 G CA 0.826 45.840 45.100 -0.143 0.000 0.749 282 G HN 1.434 nan 8.290 nan 0.000 0.512 283 A N -1.086 121.727 122.820 -0.011 0.000 2.169 283 A HA 0.558 4.877 4.320 -0.000 0.000 0.210 283 A C 1.100 178.701 177.584 0.029 0.000 1.168 283 A CA 1.399 53.434 52.037 -0.003 0.000 0.813 283 A CB 0.250 19.255 19.000 0.008 0.000 0.861 283 A HN 0.607 nan 8.150 nan 0.000 0.481 284 E N 0.058 120.304 120.200 0.077 0.000 2.285 284 E HA 0.322 4.672 4.350 -0.000 0.000 0.254 284 E C -1.167 175.511 176.600 0.130 0.000 1.011 284 E CA -1.164 55.284 56.400 0.081 0.000 0.873 284 E CB 0.444 30.183 29.700 0.065 0.000 1.229 284 E HN 0.131 nan 8.360 nan 0.000 0.422 285 D N 2.301 122.742 120.400 0.068 0.000 2.423 285 D HA 0.058 4.698 4.640 -0.000 0.000 0.238 285 D C -2.131 174.166 176.300 -0.005 0.000 1.142 285 D CA -0.995 53.030 54.000 0.042 0.000 0.884 285 D CB 0.050 40.839 40.800 -0.018 0.000 1.199 285 D HN 0.098 nan 8.370 nan 0.000 0.438 286 P HA -0.035 nan 4.420 nan 0.000 0.266 286 P C 0.459 177.488 177.300 -0.452 0.000 1.195 286 P CA -0.269 62.469 63.100 -0.602 0.000 0.768 286 P CB 0.684 32.023 31.700 -0.602 0.000 0.838 287 L N 1.492 122.394 121.223 -0.536 0.000 2.341 287 L HA 0.310 4.649 4.340 -0.000 0.000 0.214 287 L C 1.594 178.122 176.870 -0.568 0.000 1.115 287 L CA 1.194 55.813 54.840 -0.368 0.000 0.820 287 L CB -1.321 40.665 42.059 -0.121 0.000 0.944 287 L HN 0.657 nan 8.230 nan 0.000 0.452 288 G N -2.021 106.108 108.800 -1.117 0.000 2.495 288 G HA2 0.700 4.660 3.960 -0.000 0.000 0.294 288 G HA3 0.700 4.660 3.960 -0.000 0.000 0.294 288 G C -2.086 172.123 174.900 -1.152 0.000 1.397 288 G CA 0.006 44.480 45.100 -1.042 0.000 0.790 288 G HN 0.191 nan 8.290 nan 0.000 0.486 289 A N -0.468 121.972 122.820 -0.634 0.000 2.540 289 A HA 0.748 5.067 4.320 -0.000 0.000 0.297 289 A C -1.288 176.210 177.584 -0.142 0.000 1.056 289 A CA -0.492 51.223 52.037 -0.535 0.000 0.700 289 A CB 1.104 19.567 19.000 -0.895 0.000 1.280 289 A HN 0.917 nan 8.150 nan 0.000 0.398 290 I N 3.106 123.609 120.570 -0.112 0.000 2.389 290 I HA 0.268 4.437 4.170 -0.000 0.000 0.288 290 I C 0.210 176.111 176.117 -0.360 0.000 0.999 290 I CA -0.395 60.783 61.300 -0.203 0.000 1.129 290 I CB 1.521 39.309 38.000 -0.353 0.000 1.288 290 I HN 0.838 nan 8.210 nan 0.000 0.444 291 H N 7.089 125.807 119.070 -0.588 0.000 2.767 291 H HA 0.250 4.806 4.556 -0.001 0.000 0.316 291 H C -0.033 175.069 175.328 -0.377 0.000 1.059 291 H CA -0.152 55.326 56.048 -0.950 0.000 1.461 291 H CB 1.284 30.741 29.762 -0.507 0.000 1.475 291 H HN 0.664 nan 8.280 nan 0.000 0.531 292 L N 4.277 125.104 121.223 -0.660 0.000 2.590 292 L HA 0.188 4.528 4.340 -0.000 0.000 0.227 292 L C 1.391 177.997 176.870 -0.441 0.000 1.099 292 L CA -0.086 54.519 54.840 -0.391 0.000 0.872 292 L CB 0.071 42.043 42.059 -0.144 0.000 1.088 292 L HN 0.508 nan 8.230 nan 0.000 0.479 293 R N 1.196 121.278 120.500 -0.697 0.000 2.522 293 R HA 0.166 4.506 4.340 -0.000 0.000 0.284 293 R C 1.024 177.177 176.300 -0.244 0.000 1.032 293 R CA 1.055 56.959 56.100 -0.328 0.000 1.049 293 R CB 0.263 30.479 30.300 -0.140 0.000 0.956 293 R HN 0.289 nan 8.270 nan 0.000 0.422 294 G N 2.997 111.731 108.800 -0.110 0.000 2.155 294 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.257 294 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.257 294 G C 0.437 175.298 174.900 -0.065 0.000 0.983 294 G CA 0.265 45.329 45.100 -0.060 0.000 0.676 294 G HN 0.912 nan 8.290 nan 0.000 0.528 295 C N -0.782 118.464 119.300 -0.091 0.000 2.563 295 C HA 0.804 5.263 4.460 -0.000 0.000 0.358 295 C C 0.932 175.904 174.990 -0.030 0.000 1.336 295 C CA -0.763 58.218 59.018 -0.062 0.000 2.454 295 C CB 1.270 28.970 27.740 -0.065 0.000 2.448 295 C HN 0.735 nan 8.230 nan 0.000 0.670 296 V N 2.142 122.041 119.914 -0.025 0.000 2.384 296 V HA 0.590 4.710 4.120 -0.000 0.000 0.287 296 V C 0.027 176.132 176.094 0.019 0.000 1.020 296 V CA -0.275 62.020 62.300 -0.008 0.000 0.850 296 V CB 1.104 32.911 31.823 -0.027 0.000 0.987 296 V HN 0.925 nan 8.190 nan 0.000 0.436 297 V N 5.289 125.232 119.914 0.050 0.000 2.495 297 V HA 0.812 4.932 4.120 -0.000 0.000 0.298 297 V C -0.222 175.936 176.094 0.106 0.000 1.031 297 V CA 0.245 62.610 62.300 0.109 0.000 0.871 297 V CB 2.262 34.167 31.823 0.137 0.000 0.988 297 V HN 1.021 nan 8.190 nan 0.000 0.432 298 T N 4.412 119.055 114.554 0.148 0.000 2.916 298 T HA 0.346 4.696 4.350 -0.000 0.000 0.298 298 T C -0.499 174.316 174.700 0.191 0.000 1.031 298 T CA -0.384 61.791 62.100 0.125 0.000 0.993 298 T CB 1.624 70.544 68.868 0.086 0.000 1.045 298 T HN 0.723 nan 8.240 nan 0.000 0.454 299 S N 1.459 117.243 115.700 0.140 0.000 2.564 299 S HA 0.506 4.976 4.470 -0.000 0.000 0.278 299 S C -0.253 174.446 174.600 0.164 0.000 1.333 299 S CA -0.445 57.850 58.200 0.159 0.000 1.048 299 S CB 0.154 63.401 63.200 0.078 0.000 0.900 299 S HN 0.498 nan 8.310 nan 0.000 0.505 300 V N 5.359 125.398 119.914 0.209 0.000 2.487 300 V HA 0.356 4.476 4.120 -0.000 0.000 0.298 300 V C -0.066 176.121 176.094 0.154 0.000 1.028 300 V CA -0.831 61.586 62.300 0.195 0.000 0.860 300 V CB 1.766 33.786 31.823 0.328 0.000 0.991 300 V HN 0.915 nan 8.190 nan 0.000 0.427 301 E N 2.125 122.390 120.200 0.109 0.000 2.383 301 E HA 0.306 4.655 4.350 -0.000 0.000 0.264 301 E C -0.032 176.618 176.600 0.083 0.000 1.050 301 E CA -0.191 56.256 56.400 0.079 0.000 0.896 301 E CB 0.891 30.624 29.700 0.054 0.000 0.982 301 E HN 0.662 nan 8.360 nan 0.000 0.424 312 E N 1.797 121.848 120.200 -0.248 0.000 2.343 312 E HA 0.481 4.831 4.350 -0.000 0.000 0.270 312 E C -0.767 175.763 176.600 -0.118 0.000 0.895 312 E CA -0.844 55.474 56.400 -0.135 0.000 0.767 312 E CB 1.209 30.845 29.700 -0.107 0.000 1.248 312 E HN 0.534 nan 8.360 nan 0.000 0.440 313 N N 1.093 119.772 118.700 -0.036 0.000 2.754 313 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 313 N C -0.788 174.781 175.510 0.097 0.000 1.093 313 N CA 0.693 53.759 53.050 0.026 0.000 0.699 313 N CB -1.533 36.968 38.487 0.023 0.000 1.016 313 N HN 0.423 nan 8.380 nan 0.000 0.552 314 L N 0.218 121.484 121.223 0.071 0.000 2.418 314 L HA 0.607 4.947 4.340 -0.000 0.000 0.265 314 L C 0.656 177.757 176.870 0.384 0.000 1.143 314 L CA -0.410 54.492 54.840 0.104 0.000 0.809 314 L CB 0.407 42.505 42.059 0.066 0.000 1.124 314 L HN 0.225 nan 8.230 nan 0.000 0.456 315 F N -0.603 119.434 119.950 0.144 0.000 2.713 315 F HA 0.656 5.184 4.527 0.002 0.000 0.311 315 F C -1.037 174.927 175.800 0.274 0.000 1.141 315 F CA -1.001 57.105 58.000 0.176 0.000 0.939 315 F CB 1.632 40.681 39.000 0.081 0.000 1.325 315 F HN 0.407 nan 8.300 nan 0.000 0.453 316 E N 1.988 122.369 120.200 0.303 0.000 2.293 316 E HA 0.656 5.006 4.350 -0.000 0.000 0.270 316 E C -1.817 174.872 176.600 0.148 0.000 0.879 316 E CA -0.888 55.614 56.400 0.171 0.000 0.756 316 E CB 2.455 32.213 29.700 0.096 0.000 1.208 316 E HN 0.732 nan 8.360 nan 0.000 0.428 317 I N 4.915 125.551 120.570 0.110 0.000 2.404 317 I HA 0.391 4.561 4.170 -0.000 0.000 0.293 317 I C -0.406 175.745 176.117 0.057 0.000 0.992 317 I CA -0.777 60.586 61.300 0.105 0.000 1.149 317 I CB 1.488 39.560 38.000 0.120 0.000 1.315 317 I HN 0.439 nan 8.210 nan 0.000 0.446 318 I N 5.173 125.710 120.570 -0.055 0.000 2.418 318 I HA 0.237 4.406 4.170 -0.000 0.000 0.287 318 I C 0.595 176.668 176.117 -0.073 0.000 1.008 318 I CA -0.525 60.654 61.300 -0.201 0.000 1.104 318 I CB 2.013 39.766 38.000 -0.410 0.000 1.264 318 I HN 0.618 nan 8.210 nan 0.000 0.438 319 T N 2.210 116.766 114.554 0.003 0.000 2.766 319 T HA 0.278 4.627 4.350 -0.000 0.000 0.295 319 T C 1.380 176.076 174.700 -0.008 0.000 1.024 319 T CA -0.040 62.068 62.100 0.014 0.000 1.018 319 T CB 1.386 70.307 68.868 0.089 0.000 1.002 319 T HN 0.642 nan 8.240 nan 0.000 0.532 320 A N 1.018 123.837 122.820 -0.002 0.000 2.024 320 A HA -0.078 4.241 4.320 -0.000 0.000 0.220 320 A C 1.807 179.410 177.584 0.033 0.000 1.164 320 A CA 1.642 53.688 52.037 0.015 0.000 0.643 320 A CB -0.872 18.149 19.000 0.035 0.000 0.806 320 A HN 0.974 nan 8.150 nan 0.000 0.451 321 D N -1.227 119.205 120.400 0.055 0.000 2.358 321 D HA 0.090 4.729 4.640 -0.000 0.000 0.224 321 D C -0.013 176.313 176.300 0.044 0.000 1.123 321 D CA 0.401 54.431 54.000 0.051 0.000 0.833 321 D CB -0.664 40.174 40.800 0.063 0.000 0.946 321 D HN 0.562 nan 8.370 nan 0.000 0.505 322 E N -1.254 118.962 120.200 0.027 0.000 2.833 322 E HA -0.111 4.239 4.350 -0.000 0.000 0.289 322 E C -0.824 175.832 176.600 0.093 0.000 0.980 322 E CA 0.096 56.515 56.400 0.031 0.000 0.897 322 E CB -1.608 28.130 29.700 0.063 0.000 1.440 322 E HN 0.179 nan 8.360 nan 0.000 0.410 323 V N 1.716 121.669 119.914 0.065 0.000 2.407 323 V HA 0.236 4.355 4.120 -0.000 0.000 0.278 323 V C 0.447 176.553 176.094 0.020 0.000 1.037 323 V CA -0.275 62.062 62.300 0.061 0.000 0.900 323 V CB 1.168 33.024 31.823 0.055 0.000 0.983 323 V HN 0.186 nan 8.190 nan 0.000 0.459 324 H N 4.157 123.116 119.070 -0.184 0.000 2.458 324 H HA 0.462 5.016 4.556 -0.002 0.000 0.330 324 H C -1.497 173.636 175.328 -0.325 0.000 1.111 324 H CA -0.330 55.634 56.048 -0.140 0.000 1.245 324 H CB 1.678 31.364 29.762 -0.127 0.000 1.456 324 H HN 0.561 nan 8.280 nan 0.000 0.488 325 Y N 2.169 122.554 120.300 0.142 0.000 2.338 325 Y HA 0.172 4.720 4.550 -0.004 0.000 0.333 325 Y C -0.658 175.246 175.900 0.007 0.000 0.968 325 Y CA -0.816 57.314 58.100 0.051 0.000 1.123 325 Y CB 1.189 39.657 38.460 0.013 0.000 1.165 325 Y HN 0.469 nan 8.280 nan 0.000 0.452 326 F N 5.303 125.146 119.950 -0.179 0.000 2.426 326 F HA 0.709 5.246 4.527 0.017 0.000 0.348 326 F C -1.284 174.395 175.800 -0.202 0.000 1.124 326 F CA -1.934 55.954 58.000 -0.188 0.000 1.008 326 F CB 0.569 39.432 39.000 -0.228 0.000 1.139 326 F HN 0.364 nan 8.300 nan 0.000 0.452 327 L N 4.334 125.442 121.223 -0.191 0.000 2.333 327 L HA 0.569 4.908 4.340 -0.000 0.000 0.263 327 L C -1.048 175.572 176.870 -0.417 0.000 1.014 327 L CA -0.994 53.577 54.840 -0.449 0.000 0.820 327 L CB 2.559 43.890 42.059 -1.213 0.000 1.352 327 L HN 0.510 nan 8.230 nan 0.000 0.421 328 Q N 1.281 120.920 119.800 -0.268 0.000 2.274 328 Q HA 0.715 5.055 4.340 -0.000 0.000 0.268 328 Q C -1.431 174.530 176.000 -0.066 0.000 1.015 328 Q CA -0.505 55.163 55.803 -0.225 0.000 0.775 328 Q CB 2.342 30.780 28.738 -0.499 0.000 1.256 328 Q HN 0.770 nan 8.270 nan 0.000 0.442 329 A N 2.338 125.229 122.820 0.117 0.000 2.279 329 A HA 0.723 5.043 4.320 -0.000 0.000 0.303 329 A C 0.626 178.240 177.584 0.050 0.000 1.108 329 A CA 0.238 52.355 52.037 0.133 0.000 0.830 329 A CB 0.891 20.025 19.000 0.224 0.000 1.106 329 A HN 0.976 nan 8.150 nan 0.000 0.493 330 A N 0.178 123.037 122.820 0.065 0.000 2.119 330 A HA 0.371 4.691 4.320 -0.000 0.000 0.216 330 A C 1.150 178.748 177.584 0.023 0.000 1.152 330 A CA 1.702 53.756 52.037 0.029 0.000 0.708 330 A CB -0.513 18.516 19.000 0.048 0.000 0.805 330 A HN 1.601 nan 8.150 nan 0.000 0.460 331 T N -6.199 108.381 114.554 0.043 0.000 2.900 331 T HA 0.527 4.877 4.350 -0.000 0.000 0.303 331 T C -2.696 172.020 174.700 0.027 0.000 1.142 331 T CA -1.503 60.613 62.100 0.026 0.000 1.007 331 T CB 1.975 70.859 68.868 0.026 0.000 1.156 331 T HN -0.136 nan 8.240 nan 0.000 0.490 332 P HA -0.025 nan 4.420 nan 0.000 0.216 332 P C 1.381 178.679 177.300 -0.004 0.000 1.150 332 P CA 0.964 64.066 63.100 0.003 0.000 0.837 332 P CB 0.163 31.862 31.700 -0.003 0.000 0.786 333 K N 0.361 120.759 120.400 -0.003 0.000 2.057 333 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 333 K C 1.975 178.568 176.600 -0.012 0.000 1.049 333 K CA 1.467 57.746 56.287 -0.014 0.000 0.931 333 K CB -0.213 32.279 32.500 -0.013 0.000 0.714 333 K HN 0.053 nan 8.250 nan 0.000 0.440 334 E N -0.107 120.111 120.200 0.030 0.000 2.150 334 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 334 E C 2.090 178.765 176.600 0.125 0.000 0.985 334 E CA 0.812 57.269 56.400 0.094 0.000 0.814 334 E CB 0.019 29.832 29.700 0.188 0.000 0.752 334 E HN 0.249 nan 8.360 nan 0.000 0.466 335 R N 0.499 121.015 120.500 0.027 0.000 2.073 335 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 335 R C 2.091 178.259 176.300 -0.221 0.000 1.134 335 R CA 1.867 57.858 56.100 -0.181 0.000 0.952 335 R CB -0.264 29.968 30.300 -0.113 0.000 0.850 335 R HN 0.042 nan 8.270 nan 0.000 0.433 336 T N 0.834 115.319 114.554 -0.116 0.000 2.746 336 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 336 T C 1.447 176.083 174.700 -0.108 0.000 1.039 336 T CA 1.751 63.788 62.100 -0.104 0.000 1.142 336 T CB -0.130 68.700 68.868 -0.064 0.000 0.866 336 T HN 0.443 nan 8.240 nan 0.000 0.444 337 E N -0.395 119.740 120.200 -0.108 0.000 2.106 337 E HA -0.107 4.242 4.350 -0.000 0.000 0.192 337 E C 1.987 178.478 176.600 -0.181 0.000 0.984 337 E CA 0.912 57.217 56.400 -0.157 0.000 0.806 337 E CB -0.122 29.450 29.700 -0.212 0.000 0.750 337 E HN 0.613 nan 8.360 nan 0.000 0.458 338 W N 0.896 122.078 121.300 -0.197 0.000 2.379 338 W HA -0.064 4.599 4.660 0.005 0.000 0.307 338 W C 2.093 178.476 176.519 -0.227 0.000 1.200 338 W CA 0.474 57.702 57.345 -0.195 0.000 1.297 338 W CB -0.125 29.176 29.460 -0.264 0.000 1.140 338 W HN 0.007 nan 8.180 nan 0.000 0.507 339 I N 0.406 120.901 120.570 -0.125 0.000 2.208 339 I HA -0.352 3.818 4.170 -0.000 0.000 0.245 339 I C 2.321 178.429 176.117 -0.014 0.000 1.097 339 I CA 1.413 62.658 61.300 -0.091 0.000 1.363 339 I CB -0.574 37.333 38.000 -0.156 0.000 1.051 339 I HN -0.043 nan 8.210 nan 0.000 0.413 340 K N 0.740 121.117 120.400 -0.038 0.000 2.057 340 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 340 K C 2.233 178.827 176.600 -0.010 0.000 1.049 340 K CA 1.575 57.845 56.287 -0.028 0.000 0.931 340 K CB -0.210 32.260 32.500 -0.050 0.000 0.714 340 K HN 0.328 nan 8.250 nan 0.000 0.440 341 A N 1.334 124.146 122.820 -0.013 0.000 1.897 341 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 341 A C 2.108 179.736 177.584 0.075 0.000 1.181 341 A CA 0.951 52.988 52.037 0.001 0.000 0.620 341 A CB -0.412 18.552 19.000 -0.060 0.000 0.821 341 A HN 0.135 nan 8.150 nan 0.000 0.443 342 I N -0.693 119.961 120.570 0.140 0.000 2.252 342 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 342 I C 2.751 178.917 176.117 0.081 0.000 1.102 342 I CA 1.754 63.145 61.300 0.152 0.000 1.385 342 I CB -0.261 37.863 38.000 0.207 0.000 1.064 342 I HN 0.414 nan 8.210 nan 0.000 0.414 343 Q N 1.098 120.933 119.800 0.058 0.000 2.096 343 Q HA -0.261 4.078 4.340 -0.000 0.000 0.204 343 Q C 2.215 178.230 176.000 0.024 0.000 0.982 343 Q CA 2.008 57.831 55.803 0.033 0.000 0.850 343 Q CB -0.340 28.411 28.738 0.022 0.000 0.901 343 Q HN 0.418 nan 8.270 nan 0.000 0.422 344 M N -0.650 118.964 119.600 0.023 0.000 2.108 344 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 344 M C 1.846 178.161 176.300 0.025 0.000 1.066 344 M CA 2.098 57.409 55.300 0.018 0.000 1.107 344 M CB -0.255 32.352 32.600 0.012 0.000 1.356 344 M HN 0.304 nan 8.290 nan 0.000 0.406 345 A N -0.889 121.954 122.820 0.040 0.000 2.066 345 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 345 A C 2.148 179.747 177.584 0.025 0.000 1.157 345 A CA 1.565 53.630 52.037 0.047 0.000 0.670 345 A CB -0.962 18.086 19.000 0.081 0.000 0.804 345 A HN 0.692 nan 8.150 nan 0.000 0.453 346 S N -0.533 115.173 115.700 0.011 0.000 2.522 346 S HA 0.059 4.529 4.470 -0.000 0.000 0.227 346 S C 1.108 175.698 174.600 -0.018 0.000 0.986 346 S CA -0.297 57.890 58.200 -0.022 0.000 0.929 346 S CB -0.139 63.053 63.200 -0.015 0.000 0.769 346 S HN 0.400 nan 8.310 nan 0.000 0.529 347 R N 0.000 120.501 120.500 0.001 0.000 2.786 347 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 347 R CA 0.000 56.103 56.100 0.005 0.000 0.921 347 R CB 0.000 30.306 30.300 0.010 0.000 0.687 347 R HN 0.000 nan 8.270 nan 0.000 0.535