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 1zm0_1_A DATA FIRST_RESID 243 DATA SEQUENCE GVIIKQGCLL KQGHRRKNWK VRKFILREDP AYLHYYDPAG AEDPLGAIHL DATA SEQUENCE RGCVVTSVEX XXXXXXXXEE NLFEIITADE VHYFLQAATP KERTEWIKAI DATA SEQUENCE QMASR 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 243 G HA2 0.000 nan 3.960 nan 0.000 0.244 243 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 243 G C 0.000 174.936 174.900 0.060 0.000 0.946 243 G CA 0.000 45.142 45.100 0.071 0.000 0.502 244 V N 4.016 123.962 119.914 0.054 0.000 2.567 244 V HA 0.591 4.711 4.120 -0.000 0.000 0.289 244 V C 0.650 176.777 176.094 0.055 0.000 1.049 244 V CA -0.949 61.377 62.300 0.043 0.000 0.969 244 V CB 1.054 32.894 31.823 0.028 0.000 0.995 244 V HN 0.613 nan 8.190 nan 0.000 0.471 245 I N 7.435 128.035 120.570 0.050 0.000 2.587 245 I HA 0.039 4.209 4.170 -0.000 0.000 0.284 245 I C 0.782 176.920 176.117 0.036 0.000 1.134 245 I CA 0.003 61.339 61.300 0.059 0.000 1.410 245 I CB 0.765 38.794 38.000 0.049 0.000 1.392 245 I HN 0.601 nan 8.210 nan 0.000 0.545 246 I N 5.048 125.642 120.570 0.040 0.000 2.729 246 I HA 0.137 4.307 4.170 -0.000 0.000 0.256 246 I C 0.875 176.961 176.117 -0.053 0.000 1.115 246 I CA 1.056 62.355 61.300 -0.001 0.000 1.446 246 I CB -0.432 37.572 38.000 0.005 0.000 1.176 246 I HN 0.551 nan 8.210 nan 0.000 0.446 247 K N 0.379 120.751 120.400 -0.047 0.000 2.508 247 K HA 0.474 4.794 4.320 -0.000 0.000 0.260 247 K C -1.135 175.464 176.600 -0.001 0.000 0.949 247 K CA -0.492 55.698 56.287 -0.163 0.000 0.834 247 K CB 2.682 34.889 32.500 -0.489 0.000 1.365 247 K HN -0.059 nan 8.250 nan 0.000 0.437 248 Q N 1.056 120.853 119.800 -0.005 0.000 2.309 248 Q HA 0.626 4.966 4.340 -0.000 0.000 0.273 248 Q C -1.512 174.661 176.000 0.289 0.000 1.040 248 Q CA -0.740 55.188 55.803 0.209 0.000 0.834 248 Q CB 2.289 31.098 28.738 0.118 0.000 1.345 248 Q HN 0.865 nan 8.270 nan 0.000 0.414 249 G N 0.686 109.798 108.800 0.520 0.000 2.325 249 G HA2 0.319 4.279 3.960 -0.000 0.000 0.297 249 G HA3 0.319 4.279 3.960 -0.000 0.000 0.297 249 G C -1.467 173.754 174.900 0.536 0.000 1.448 249 G CA -0.636 44.764 45.100 0.501 0.000 0.838 249 G HN 0.679 nan 8.290 nan 0.000 0.579 250 C N 0.032 119.566 119.300 0.389 0.000 2.358 250 C HA 0.923 5.383 4.460 -0.000 0.000 0.342 250 C C 0.425 175.587 174.990 0.286 0.000 1.234 250 C CA -0.270 58.959 59.018 0.352 0.000 1.969 250 C CB -0.174 27.708 27.740 0.237 0.000 2.346 250 C HN 0.679 nan 8.230 nan 0.000 0.525 251 L N 1.641 123.047 121.223 0.305 0.000 2.397 251 L HA 0.597 4.937 4.340 -0.000 0.000 0.251 251 L C -1.000 176.008 176.870 0.229 0.000 1.064 251 L CA -0.704 54.211 54.840 0.125 0.000 0.859 251 L CB 1.239 43.119 42.059 -0.299 0.000 1.468 251 L HN 0.430 nan 8.230 nan 0.000 0.411 252 L N 1.724 123.050 121.223 0.172 0.000 2.275 252 L HA 0.467 4.807 4.340 -0.000 0.000 0.288 252 L C -0.399 176.711 176.870 0.400 0.000 1.046 252 L CA -0.210 54.801 54.840 0.284 0.000 0.805 252 L CB 1.460 43.646 42.059 0.211 0.000 1.193 252 L HN 0.432 nan 8.230 nan 0.000 0.426 253 K N 3.629 124.239 120.400 0.350 0.000 2.292 253 K HA 0.306 4.626 4.320 -0.000 0.000 0.257 253 K C -0.665 175.866 176.600 -0.116 0.000 0.940 253 K CA -0.658 55.721 56.287 0.153 0.000 0.811 253 K CB 1.677 34.226 32.500 0.083 0.000 1.120 253 K HN 0.505 nan 8.250 nan 0.000 0.428 254 Q N 2.493 121.904 119.800 -0.648 0.000 2.314 254 Q HA 0.221 4.561 4.340 -0.000 0.000 0.258 254 Q C -0.152 175.519 176.000 -0.547 0.000 0.954 254 Q CA -0.366 54.705 55.803 -1.220 0.000 0.890 254 Q CB 0.919 28.669 28.738 -1.648 0.000 1.210 254 Q HN 0.817 nan 8.270 nan 0.000 0.410 255 G N 2.467 110.990 108.800 -0.462 0.000 2.298 255 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.263 255 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.263 255 G C 0.155 174.939 174.900 -0.192 0.000 1.229 255 G CA -0.112 44.849 45.100 -0.232 0.000 0.976 255 G HN 0.990 nan 8.290 nan 0.000 0.459 256 H N 2.737 121.687 119.070 -0.199 0.000 2.353 256 H HA -0.195 4.361 4.556 0.000 0.000 0.298 256 H C 2.657 177.899 175.328 -0.145 0.000 1.103 256 H CA 2.369 58.313 56.048 -0.172 0.000 1.293 256 H CB 0.239 29.919 29.762 -0.137 0.000 1.372 256 H HN 0.718 nan 8.280 nan 0.000 0.501 257 R N -0.221 120.252 120.500 -0.046 0.000 2.221 257 R HA -0.129 4.211 4.340 -0.000 0.000 0.215 257 R C 1.642 177.878 176.300 -0.106 0.000 1.092 257 R CA 1.694 57.757 56.100 -0.062 0.000 0.858 257 R CB -0.490 29.792 30.300 -0.031 0.000 0.791 257 R HN 0.134 nan 8.270 nan 0.000 0.442 258 R N 0.449 120.889 120.500 -0.100 0.000 2.468 258 R HA 0.111 4.451 4.340 -0.000 0.000 0.280 258 R C -0.486 175.738 176.300 -0.125 0.000 0.963 258 R CA -0.122 55.921 56.100 -0.096 0.000 1.083 258 R CB 0.103 30.367 30.300 -0.060 0.000 1.200 258 R HN 0.349 nan 8.270 nan 0.000 0.541 259 K N 0.050 120.336 120.400 -0.190 0.000 3.129 259 K HA -0.238 4.082 4.320 -0.000 0.000 0.273 259 K C -0.761 175.683 176.600 -0.261 0.000 1.123 259 K CA 1.188 57.315 56.287 -0.266 0.000 0.800 259 K CB -2.384 29.989 32.500 -0.211 0.000 1.238 259 K HN 0.766 nan 8.250 nan 0.000 0.492 260 N N -1.149 117.423 118.700 -0.214 0.000 2.405 260 N HA 0.562 5.302 4.740 -0.000 0.000 0.269 260 N C -0.451 174.921 175.510 -0.231 0.000 1.249 260 N CA -0.718 52.273 53.050 -0.099 0.000 0.974 260 N CB 0.519 38.993 38.487 -0.021 0.000 1.204 260 N HN 0.121 nan 8.380 nan 0.000 0.565 261 W N -1.106 120.188 121.300 -0.010 0.000 2.785 261 W HA 0.523 5.183 4.660 0.001 0.000 0.333 261 W C -0.552 175.973 176.519 0.009 0.000 1.062 261 W CA -0.646 56.698 57.345 -0.001 0.000 1.233 261 W CB 1.852 31.312 29.460 0.000 0.000 1.413 261 W HN 0.159 nan 8.180 nan 0.000 0.489 262 K N 1.818 122.356 120.400 0.229 0.000 2.477 262 K HA 0.566 4.886 4.320 -0.000 0.000 0.255 262 K C -1.165 175.536 176.600 0.169 0.000 0.952 262 K CA -1.190 55.187 56.287 0.151 0.000 0.826 262 K CB 2.271 34.815 32.500 0.072 0.000 1.331 262 K HN 0.236 nan 8.250 nan 0.000 0.437 263 V N 2.851 122.850 119.914 0.142 0.000 2.498 263 V HA 0.354 4.474 4.120 -0.000 0.000 0.279 263 V C 0.002 176.177 176.094 0.136 0.000 1.048 263 V CA -0.263 62.130 62.300 0.155 0.000 0.967 263 V CB 0.917 32.818 31.823 0.129 0.000 0.988 263 V HN 0.552 nan 8.190 nan 0.000 0.473 264 R N 2.707 123.314 120.500 0.177 0.000 2.808 264 R HA 0.585 4.925 4.340 -0.000 0.000 0.272 264 R C -0.888 175.491 176.300 0.133 0.000 0.995 264 R CA -1.040 55.099 56.100 0.066 0.000 0.917 264 R CB 1.444 31.637 30.300 -0.177 0.000 1.217 264 R HN 0.623 nan 8.270 nan 0.000 0.471 265 K N 1.509 121.958 120.400 0.083 0.000 2.211 265 K HA 0.440 4.760 4.320 -0.000 0.000 0.275 265 K C -1.410 175.279 176.600 0.148 0.000 1.024 265 K CA 0.053 56.453 56.287 0.188 0.000 0.887 265 K CB 0.450 33.030 32.500 0.132 0.000 1.084 265 K HN 0.329 nan 8.250 nan 0.000 0.463 266 F N 4.612 124.737 119.950 0.290 0.000 2.469 266 F HA 0.532 5.059 4.527 -0.000 0.000 0.332 266 F C -0.074 175.980 175.800 0.424 0.000 1.103 266 F CA -0.792 57.406 58.000 0.330 0.000 0.979 266 F CB 1.380 40.421 39.000 0.070 0.000 1.137 266 F HN 0.265 nan 8.300 nan 0.000 0.463 267 I N 4.700 125.626 120.570 0.594 0.000 2.468 267 I HA 0.264 4.434 4.170 -0.000 0.000 0.285 267 I C -1.355 175.041 176.117 0.465 0.000 1.039 267 I CA -0.851 60.732 61.300 0.472 0.000 1.074 267 I CB 1.910 40.123 38.000 0.355 0.000 1.228 267 I HN 0.316 nan 8.210 nan 0.000 0.436 268 L N 7.958 129.433 121.223 0.421 0.000 2.275 268 L HA 0.557 4.897 4.340 -0.000 0.000 0.288 268 L C -0.357 176.647 176.870 0.224 0.000 1.046 268 L CA 0.237 55.279 54.840 0.337 0.000 0.805 268 L CB 0.701 42.970 42.059 0.350 0.000 1.193 268 L HN 0.529 nan 8.230 nan 0.000 0.426 269 R N 2.716 123.345 120.500 0.215 0.000 2.892 269 R HA 0.433 4.773 4.340 -0.000 0.000 0.265 269 R C 0.056 176.429 176.300 0.121 0.000 1.025 269 R CA -0.178 56.022 56.100 0.167 0.000 0.982 269 R CB 1.787 32.211 30.300 0.206 0.000 1.185 269 R HN 0.826 nan 8.270 nan 0.000 0.484 270 E N -0.516 119.736 120.200 0.087 0.000 2.406 270 E HA 0.011 4.361 4.350 -0.000 0.000 0.204 270 E C 0.318 176.945 176.600 0.046 0.000 0.820 270 E CA -0.202 56.228 56.400 0.049 0.000 1.136 270 E CB 0.105 29.823 29.700 0.029 0.000 1.129 270 E HN 0.396 nan 8.360 nan 0.000 0.530 271 D N 2.338 122.773 120.400 0.059 0.000 2.240 271 D HA -0.049 4.590 4.640 -0.000 0.000 0.204 271 D C -1.378 174.967 176.300 0.076 0.000 1.018 271 D CA 1.107 55.141 54.000 0.057 0.000 0.887 271 D CB -1.240 39.595 40.800 0.058 0.000 1.087 271 D HN 0.181 nan 8.370 nan 0.000 0.464 272 P HA 0.229 nan 4.420 nan 0.000 0.271 272 P C -1.378 176.012 177.300 0.150 0.000 1.233 272 P CA 0.070 63.299 63.100 0.215 0.000 0.764 272 P CB 0.937 32.851 31.700 0.357 0.000 0.825 273 A N 4.395 127.147 122.820 -0.114 0.000 2.475 273 A HA 0.307 4.627 4.320 -0.000 0.000 0.293 273 A C -0.824 176.502 177.584 -0.431 0.000 1.252 273 A CA 0.379 52.288 52.037 -0.213 0.000 0.920 273 A CB -0.992 17.840 19.000 -0.279 0.000 1.125 273 A HN 0.476 nan 8.150 nan 0.000 0.528 274 Y N 0.706 120.955 120.300 -0.085 0.000 2.504 274 Y HA 0.509 5.059 4.550 -0.000 0.000 0.344 274 Y C -0.524 175.339 175.900 -0.061 0.000 1.023 274 Y CA -0.847 57.173 58.100 -0.134 0.000 1.020 274 Y CB 2.384 40.765 38.460 -0.131 0.000 1.282 274 Y HN 0.533 nan 8.280 nan 0.000 0.454 275 L N 4.339 125.590 121.223 0.047 0.000 2.353 275 L HA 0.524 4.864 4.340 -0.000 0.000 0.270 275 L C -1.388 175.493 176.870 0.018 0.000 1.003 275 L CA -0.294 54.630 54.840 0.142 0.000 0.862 275 L CB 0.029 42.185 42.059 0.161 0.000 1.221 275 L HN 0.647 nan 8.230 nan 0.000 0.430 276 H N 3.466 122.620 119.070 0.139 0.000 2.472 276 H HA 0.592 5.148 4.556 -0.000 0.000 0.335 276 H C -1.102 174.130 175.328 -0.161 0.000 1.136 276 H CA 0.092 56.048 56.048 -0.154 0.000 1.264 276 H CB 1.183 30.811 29.762 -0.223 0.000 1.486 276 H HN 0.555 nan 8.280 nan 0.000 0.517 277 Y N -0.037 120.061 120.300 -0.338 0.000 2.446 277 Y HA 0.605 5.155 4.550 0.001 0.000 0.345 277 Y C -1.442 174.158 175.900 -0.500 0.000 0.984 277 Y CA -1.341 56.430 58.100 -0.548 0.000 1.058 277 Y CB 0.639 38.525 38.460 -0.957 0.000 1.220 277 Y HN 0.448 nan 8.280 nan 0.000 0.455 278 Y N -0.588 119.666 120.300 -0.076 0.000 2.773 278 Y HA 0.400 4.949 4.550 -0.000 0.000 0.323 278 Y C -0.211 175.688 175.900 -0.000 0.000 1.183 278 Y CA -1.675 56.409 58.100 -0.028 0.000 1.144 278 Y CB 0.569 39.011 38.460 -0.030 0.000 1.340 278 Y HN 0.544 nan 8.280 nan 0.000 0.531 279 D N 2.832 123.347 120.400 0.191 0.000 2.414 279 D HA 0.105 4.745 4.640 -0.000 0.000 0.242 279 D C -1.496 174.872 176.300 0.113 0.000 1.129 279 D CA -1.597 52.474 54.000 0.119 0.000 0.885 279 D CB 0.820 41.674 40.800 0.090 0.000 1.198 279 D HN 0.207 nan 8.370 nan 0.000 0.437 280 P HA -0.163 nan 4.420 nan 0.000 0.221 280 P C 0.190 177.531 177.300 0.069 0.000 1.141 280 P CA 0.939 64.092 63.100 0.088 0.000 0.794 280 P CB 0.262 32.013 31.700 0.084 0.000 0.764 281 A N 0.382 123.238 122.820 0.060 0.000 3.037 281 A HA 0.557 4.877 4.320 -0.000 0.000 0.192 281 A C 1.543 179.143 177.584 0.026 0.000 2.048 281 A CA 0.315 52.377 52.037 0.042 0.000 0.928 281 A CB -0.836 18.187 19.000 0.039 0.000 1.895 281 A HN 0.155 nan 8.150 nan 0.000 0.777 282 G N -0.869 107.941 108.800 0.016 0.000 4.433 282 G HA2 0.514 4.474 3.960 -0.000 0.000 0.304 282 G HA3 0.514 4.474 3.960 -0.000 0.000 0.304 282 G C -0.026 174.874 174.900 0.000 0.000 1.254 282 G CA 0.703 45.798 45.100 -0.008 0.000 0.999 282 G HN 1.017 nan 8.290 nan 0.000 0.576 283 A N 0.258 123.100 122.820 0.036 0.000 2.269 283 A HA 0.610 4.930 4.320 -0.000 0.000 0.302 283 A C 0.816 178.466 177.584 0.110 0.000 1.266 283 A CA -0.389 51.687 52.037 0.065 0.000 0.894 283 A CB 0.733 19.783 19.000 0.084 0.000 1.147 283 A HN 0.136 nan 8.150 nan 0.000 0.537 284 E N 1.196 121.432 120.200 0.059 0.000 2.489 284 E HA 0.008 4.358 4.350 -0.000 0.000 0.193 284 E C -0.482 176.320 176.600 0.337 0.000 1.057 284 E CA 0.309 56.756 56.400 0.079 0.000 0.866 284 E CB 0.095 29.748 29.700 -0.079 0.000 0.916 284 E HN 0.649 nan 8.360 nan 0.000 0.500 285 D N 1.933 122.447 120.400 0.191 0.000 2.325 285 D HA 0.125 4.765 4.640 -0.000 0.000 0.251 285 D C -2.285 174.020 176.300 0.009 0.000 1.196 285 D CA -1.615 52.432 54.000 0.079 0.000 0.866 285 D CB 1.199 42.006 40.800 0.012 0.000 1.101 285 D HN -0.026 nan 8.370 nan 0.000 0.476 286 P HA 0.023 nan 4.420 nan 0.000 0.269 286 P C 0.709 177.777 177.300 -0.388 0.000 1.217 286 P CA -0.066 62.599 63.100 -0.725 0.000 0.783 286 P CB 0.877 32.129 31.700 -0.747 0.000 0.898 287 L N 0.035 121.015 121.223 -0.404 0.000 2.585 287 L HA 0.392 4.732 4.340 -0.000 0.000 0.226 287 L C 1.083 177.785 176.870 -0.279 0.000 1.113 287 L CA 0.387 55.124 54.840 -0.172 0.000 0.876 287 L CB -0.101 41.990 42.059 0.053 0.000 1.072 287 L HN 0.594 nan 8.230 nan 0.000 0.468 288 G N -0.635 107.710 108.800 -0.758 0.000 2.368 288 G HA2 0.604 4.564 3.960 -0.000 0.000 0.293 288 G HA3 0.604 4.564 3.960 -0.000 0.000 0.293 288 G C -2.174 172.169 174.900 -0.928 0.000 1.467 288 G CA 0.051 44.651 45.100 -0.833 0.000 0.804 288 G HN -0.024 nan 8.290 nan 0.000 0.535 289 A N -0.251 122.278 122.820 -0.485 0.000 2.475 289 A HA 0.860 5.180 4.320 -0.000 0.000 0.301 289 A C -0.954 176.525 177.584 -0.175 0.000 1.059 289 A CA -0.613 51.190 52.037 -0.389 0.000 0.710 289 A CB 1.309 20.155 19.000 -0.257 0.000 1.288 289 A HN 0.911 nan 8.150 nan 0.000 0.408 290 I N 2.175 122.646 120.570 -0.165 0.000 2.420 290 I HA 0.192 4.362 4.170 -0.000 0.000 0.282 290 I C -0.392 175.652 176.117 -0.123 0.000 1.019 290 I CA -0.538 60.682 61.300 -0.133 0.000 1.130 290 I CB 1.457 39.267 38.000 -0.316 0.000 1.262 290 I HN 0.864 nan 8.210 nan 0.000 0.454 291 H N 6.109 125.053 119.070 -0.211 0.000 3.026 291 H HA 0.118 4.674 4.556 -0.000 0.000 0.289 291 H C 0.364 175.485 175.328 -0.344 0.000 1.022 291 H CA 0.032 55.755 56.048 -0.541 0.000 1.477 291 H CB 0.958 30.535 29.762 -0.309 0.000 1.510 291 H HN 0.454 nan 8.280 nan 0.000 0.535 292 L N 4.238 125.083 121.223 -0.630 0.000 2.509 292 L HA 0.093 4.433 4.340 -0.000 0.000 0.222 292 L C 1.135 177.841 176.870 -0.273 0.000 1.123 292 L CA 0.578 55.221 54.840 -0.328 0.000 0.856 292 L CB -0.835 41.079 42.059 -0.242 0.000 0.985 292 L HN 0.604 nan 8.230 nan 0.000 0.456 293 R N 0.626 120.868 120.500 -0.430 0.000 2.507 293 R HA 0.286 4.626 4.340 -0.000 0.000 0.341 293 R C 1.004 177.288 176.300 -0.027 0.000 0.960 293 R CA 1.012 57.004 56.100 -0.181 0.000 1.032 293 R CB -0.412 29.829 30.300 -0.099 0.000 0.933 293 R HN 0.341 nan 8.270 nan 0.000 0.418 294 G N 3.154 111.933 108.800 -0.034 0.000 2.132 294 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.234 294 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.234 294 G C 0.343 175.235 174.900 -0.013 0.000 0.989 294 G CA -0.029 45.065 45.100 -0.010 0.000 0.676 294 G HN 0.956 nan 8.290 nan 0.000 0.522 295 C N -0.519 118.764 119.300 -0.029 0.000 2.580 295 C HA 0.830 5.290 4.460 -0.000 0.000 0.371 295 C C 0.847 175.822 174.990 -0.026 0.000 1.308 295 C CA -0.794 58.207 59.018 -0.028 0.000 2.428 295 C CB 1.356 29.074 27.740 -0.038 0.000 2.529 295 C HN 0.750 nan 8.230 nan 0.000 0.657 296 V N 2.416 122.310 119.914 -0.034 0.000 2.540 296 V HA 0.681 4.801 4.120 -0.000 0.000 0.302 296 V C -0.210 175.869 176.094 -0.025 0.000 1.035 296 V CA -0.344 61.940 62.300 -0.027 0.000 0.873 296 V CB 1.379 33.184 31.823 -0.030 0.000 0.992 296 V HN 0.965 nan 8.190 nan 0.000 0.428 297 V N 5.569 125.485 119.914 0.003 0.000 2.525 297 V HA 0.893 5.013 4.120 -0.000 0.000 0.299 297 V C -0.228 175.896 176.094 0.049 0.000 1.034 297 V CA 0.265 62.587 62.300 0.036 0.000 0.863 297 V CB 2.176 34.044 31.823 0.076 0.000 0.999 297 V HN 1.119 nan 8.190 nan 0.000 0.423 298 T N 2.258 116.848 114.554 0.060 0.000 2.883 298 T HA 0.621 4.971 4.350 -0.000 0.000 0.301 298 T C -0.195 174.572 174.700 0.112 0.000 1.158 298 T CA -0.629 61.510 62.100 0.065 0.000 1.007 298 T CB 1.711 70.603 68.868 0.040 0.000 1.186 298 T HN 0.616 nan 8.240 nan 0.000 0.499 299 S N 0.481 116.242 115.700 0.103 0.000 2.585 299 S HA 0.541 5.011 4.470 -0.000 0.000 0.273 299 S C -0.157 174.520 174.600 0.127 0.000 1.339 299 S CA -0.687 57.596 58.200 0.138 0.000 1.028 299 S CB 0.643 63.897 63.200 0.089 0.000 0.906 299 S HN 0.673 nan 8.310 nan 0.000 0.528 300 V N 1.894 121.906 119.914 0.163 0.000 2.448 300 V HA 0.636 4.756 4.120 -0.000 0.000 0.295 300 V C 0.530 176.714 176.094 0.151 0.000 1.025 300 V CA -0.647 61.758 62.300 0.175 0.000 0.859 300 V CB 0.910 32.901 31.823 0.281 0.000 0.988 300 V HN 1.031 nan 8.190 nan 0.000 0.431 312 E N 2.355 122.502 120.200 -0.089 0.000 2.204 312 E HA 0.377 4.727 4.350 -0.000 0.000 0.276 312 E C -0.421 176.174 176.600 -0.007 0.000 0.974 312 E CA -1.012 55.368 56.400 -0.033 0.000 0.815 312 E CB 0.746 30.428 29.700 -0.030 0.000 1.119 312 E HN 0.383 nan 8.360 nan 0.000 0.393 313 N N 1.547 120.275 118.700 0.046 0.000 2.746 313 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 313 N C -1.082 174.547 175.510 0.199 0.000 1.055 313 N CA 0.660 53.772 53.050 0.102 0.000 0.699 313 N CB -1.337 37.197 38.487 0.079 0.000 0.919 313 N HN 0.456 nan 8.380 nan 0.000 0.548 314 L N 0.425 121.769 121.223 0.201 0.000 2.357 314 L HA 0.701 5.041 4.340 -0.000 0.000 0.273 314 L C 0.472 177.563 176.870 0.367 0.000 1.080 314 L CA -0.757 54.242 54.840 0.265 0.000 0.803 314 L CB 0.692 42.913 42.059 0.270 0.000 1.174 314 L HN 0.244 nan 8.230 nan 0.000 0.443 315 F N -0.205 119.791 119.950 0.077 0.000 2.665 315 F HA 0.610 5.137 4.527 -0.000 0.000 0.308 315 F C -0.915 174.800 175.800 -0.142 0.000 1.112 315 F CA -0.950 57.038 58.000 -0.021 0.000 0.972 315 F CB 1.398 40.386 39.000 -0.020 0.000 1.295 315 F HN 0.500 nan 8.300 nan 0.000 0.440 316 E N 3.829 123.899 120.200 -0.216 0.000 2.256 316 E HA 0.668 5.018 4.350 -0.000 0.000 0.267 316 E C -1.783 174.687 176.600 -0.216 0.000 0.892 316 E CA -0.887 55.221 56.400 -0.486 0.000 0.775 316 E CB 2.471 31.663 29.700 -0.845 0.000 1.207 316 E HN 0.807 nan 8.360 nan 0.000 0.420 317 I N 4.467 124.927 120.570 -0.184 0.000 2.404 317 I HA 0.368 4.538 4.170 -0.000 0.000 0.293 317 I C -0.348 175.710 176.117 -0.098 0.000 0.992 317 I CA -0.939 60.324 61.300 -0.063 0.000 1.149 317 I CB 1.489 39.486 38.000 -0.006 0.000 1.315 317 I HN 0.498 nan 8.210 nan 0.000 0.446 318 I N 5.438 125.913 120.570 -0.157 0.000 2.411 318 I HA 0.209 4.379 4.170 -0.000 0.000 0.284 318 I C 0.621 176.678 176.117 -0.100 0.000 1.012 318 I CA -0.493 60.634 61.300 -0.289 0.000 1.119 318 I CB 1.944 39.700 38.000 -0.407 0.000 1.261 318 I HN 0.615 nan 8.210 nan 0.000 0.448 319 T N 2.190 116.735 114.554 -0.015 0.000 2.726 319 T HA 0.264 4.614 4.350 -0.000 0.000 0.294 319 T C 1.382 176.089 174.700 0.012 0.000 1.013 319 T CA -0.013 62.108 62.100 0.034 0.000 0.996 319 T CB 1.433 70.366 68.868 0.109 0.000 1.016 319 T HN 0.631 nan 8.240 nan 0.000 0.529 320 A N -0.014 122.823 122.820 0.029 0.000 2.070 320 A HA -0.025 4.295 4.320 -0.000 0.000 0.220 320 A C 1.867 179.464 177.584 0.022 0.000 1.159 320 A CA 1.586 53.638 52.037 0.024 0.000 0.656 320 A CB -0.758 18.263 19.000 0.036 0.000 0.800 320 A HN 0.870 nan 8.150 nan 0.000 0.453 321 D N -0.728 119.690 120.400 0.030 0.000 2.402 321 D HA 0.148 4.788 4.640 -0.000 0.000 0.216 321 D C -0.304 176.022 176.300 0.043 0.000 1.128 321 D CA -0.007 54.011 54.000 0.030 0.000 0.833 321 D CB -0.223 40.593 40.800 0.026 0.000 0.971 321 D HN 0.461 nan 8.370 nan 0.000 0.503 322 E N -0.429 119.793 120.200 0.037 0.000 2.358 322 E HA -0.130 4.220 4.350 -0.000 0.000 0.246 322 E C -0.721 175.947 176.600 0.113 0.000 1.127 322 E CA -0.035 56.398 56.400 0.054 0.000 0.726 322 E CB -1.405 28.354 29.700 0.099 0.000 1.272 322 E HN 0.050 nan 8.360 nan 0.000 0.390 323 V N 1.552 121.504 119.914 0.063 0.000 2.465 323 V HA 0.210 4.330 4.120 -0.000 0.000 0.279 323 V C 0.560 176.631 176.094 -0.037 0.000 1.045 323 V CA -0.210 62.114 62.300 0.040 0.000 0.938 323 V CB 1.213 33.041 31.823 0.007 0.000 0.986 323 V HN 0.238 nan 8.190 nan 0.000 0.467 324 H N 3.953 122.941 119.070 -0.138 0.000 2.467 324 H HA 0.442 4.998 4.556 -0.000 0.000 0.326 324 H C -1.452 173.696 175.328 -0.301 0.000 1.094 324 H CA -0.247 55.735 56.048 -0.110 0.000 1.253 324 H CB 1.548 31.324 29.762 0.024 0.000 1.439 324 H HN 0.569 nan 8.280 nan 0.000 0.479 325 Y N 2.242 122.557 120.300 0.024 0.000 2.350 325 Y HA 0.228 4.778 4.550 -0.000 0.000 0.338 325 Y C -0.616 175.172 175.900 -0.187 0.000 0.961 325 Y CA -0.711 57.373 58.100 -0.027 0.000 1.100 325 Y CB 1.161 39.575 38.460 -0.076 0.000 1.179 325 Y HN 0.468 nan 8.280 nan 0.000 0.454 326 F N 4.477 124.397 119.950 -0.049 0.000 2.402 326 F HA 0.591 5.118 4.527 0.000 0.000 0.355 326 F C -0.542 175.158 175.800 -0.166 0.000 1.123 326 F CA -0.594 57.331 58.000 -0.125 0.000 1.021 326 F CB 0.782 39.693 39.000 -0.148 0.000 1.160 326 F HN 0.230 nan 8.300 nan 0.000 0.451 327 L N 3.081 124.175 121.223 -0.216 0.000 2.303 327 L HA 0.622 4.962 4.340 -0.000 0.000 0.266 327 L C -0.760 176.034 176.870 -0.125 0.000 1.011 327 L CA -0.975 53.674 54.840 -0.320 0.000 0.818 327 L CB 2.066 43.489 42.059 -1.061 0.000 1.326 327 L HN 0.437 nan 8.230 nan 0.000 0.435 328 Q N 0.942 120.771 119.800 0.049 0.000 2.274 328 Q HA 0.668 5.008 4.340 -0.000 0.000 0.268 328 Q C -1.310 174.763 176.000 0.121 0.000 1.015 328 Q CA -0.510 55.325 55.803 0.055 0.000 0.775 328 Q CB 2.506 31.103 28.738 -0.235 0.000 1.256 328 Q HN 0.804 nan 8.270 nan 0.000 0.442 329 A N 1.945 124.903 122.820 0.229 0.000 2.252 329 A HA 0.753 5.073 4.320 -0.000 0.000 0.305 329 A C 0.554 178.195 177.584 0.095 0.000 1.097 329 A CA 0.390 52.539 52.037 0.185 0.000 0.849 329 A CB 0.811 19.927 19.000 0.194 0.000 1.142 329 A HN 0.902 nan 8.150 nan 0.000 0.499 330 A N -0.551 122.325 122.820 0.093 0.000 2.021 330 A HA 0.396 4.716 4.320 -0.000 0.000 0.216 330 A C 1.129 178.739 177.584 0.043 0.000 1.163 330 A CA 1.789 53.860 52.037 0.057 0.000 0.676 330 A CB -0.458 18.582 19.000 0.067 0.000 0.818 330 A HN 1.619 nan 8.150 nan 0.000 0.453 331 T N -6.256 108.330 114.554 0.053 0.000 2.868 331 T HA 0.521 4.871 4.350 -0.000 0.000 0.306 331 T C -2.762 171.956 174.700 0.030 0.000 1.224 331 T CA -1.377 60.743 62.100 0.033 0.000 1.012 331 T CB 1.764 70.647 68.868 0.026 0.000 1.221 331 T HN -0.158 nan 8.240 nan 0.000 0.499 332 P HA -0.033 nan 4.420 nan 0.000 0.216 332 P C 1.511 178.804 177.300 -0.011 0.000 1.150 332 P CA 0.858 63.962 63.100 0.007 0.000 0.837 332 P CB 0.177 31.880 31.700 0.006 0.000 0.786 333 K N 0.202 120.598 120.400 -0.008 0.000 2.057 333 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 333 K C 2.140 178.725 176.600 -0.026 0.000 1.049 333 K CA 1.549 57.824 56.287 -0.020 0.000 0.931 333 K CB -0.241 32.249 32.500 -0.016 0.000 0.714 333 K HN 0.099 nan 8.250 nan 0.000 0.440 334 E N 0.626 120.830 120.200 0.006 0.000 2.072 334 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 334 E C 2.208 178.835 176.600 0.046 0.000 0.985 334 E CA 0.874 57.302 56.400 0.047 0.000 0.801 334 E CB -0.036 29.738 29.700 0.125 0.000 0.750 334 E HN 0.190 nan 8.360 nan 0.000 0.452 335 R N 0.038 120.521 120.500 -0.028 0.000 2.080 335 R HA -0.148 4.192 4.340 -0.000 0.000 0.236 335 R C 2.147 178.274 176.300 -0.289 0.000 1.137 335 R CA 2.162 58.110 56.100 -0.253 0.000 0.943 335 R CB -0.653 29.553 30.300 -0.158 0.000 0.846 335 R HN 0.178 nan 8.270 nan 0.000 0.431 336 T N 1.055 115.519 114.554 -0.149 0.000 2.720 336 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 336 T C 1.588 176.214 174.700 -0.123 0.000 1.037 336 T CA 1.838 63.865 62.100 -0.123 0.000 1.144 336 T CB -0.188 68.636 68.868 -0.073 0.000 0.864 336 T HN 0.462 nan 8.240 nan 0.000 0.444 337 E N -0.373 119.755 120.200 -0.120 0.000 2.077 337 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 337 E C 1.999 178.486 176.600 -0.188 0.000 0.989 337 E CA 1.130 57.433 56.400 -0.162 0.000 0.800 337 E CB -0.161 29.416 29.700 -0.204 0.000 0.746 337 E HN 0.623 nan 8.360 nan 0.000 0.452 338 W N 0.799 121.958 121.300 -0.235 0.000 2.381 338 W HA -0.076 4.584 4.660 -0.000 0.000 0.301 338 W C 2.091 178.471 176.519 -0.230 0.000 1.205 338 W CA 0.512 57.716 57.345 -0.235 0.000 1.285 338 W CB -0.101 29.155 29.460 -0.339 0.000 1.133 338 W HN 0.027 nan 8.180 nan 0.000 0.521 339 I N 0.442 120.954 120.570 -0.096 0.000 2.179 339 I HA -0.348 3.822 4.170 -0.000 0.000 0.242 339 I C 2.133 178.242 176.117 -0.014 0.000 1.088 339 I CA 1.552 62.812 61.300 -0.067 0.000 1.357 339 I CB -0.599 37.324 38.000 -0.129 0.000 1.051 339 I HN -0.039 nan 8.210 nan 0.000 0.409 340 K N 0.911 121.284 120.400 -0.044 0.000 2.097 340 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 340 K C 2.275 178.858 176.600 -0.030 0.000 1.050 340 K CA 1.410 57.674 56.287 -0.037 0.000 0.938 340 K CB -0.286 32.182 32.500 -0.054 0.000 0.718 340 K HN 0.304 nan 8.250 nan 0.000 0.442 341 A N 1.581 124.375 122.820 -0.043 0.000 1.877 341 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 341 A C 2.149 179.747 177.584 0.024 0.000 1.186 341 A CA 1.364 53.375 52.037 -0.044 0.000 0.620 341 A CB -0.629 18.291 19.000 -0.134 0.000 0.822 341 A HN 0.181 nan 8.150 nan 0.000 0.443 342 I N -0.462 120.162 120.570 0.089 0.000 2.286 342 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 342 I C 2.780 178.919 176.117 0.036 0.000 1.115 342 I CA 1.380 62.740 61.300 0.100 0.000 1.392 342 I CB -0.361 37.727 38.000 0.147 0.000 1.065 342 I HN 0.453 nan 8.210 nan 0.000 0.418 343 Q N -0.017 119.796 119.800 0.021 0.000 2.079 343 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 343 Q C 2.373 178.368 176.000 -0.009 0.000 0.974 343 Q CA 1.324 57.128 55.803 0.002 0.000 0.840 343 Q CB -0.095 28.641 28.738 -0.002 0.000 0.898 343 Q HN 0.523 nan 8.270 nan 0.000 0.430 344 M N -0.121 119.473 119.600 -0.011 0.000 2.175 344 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 344 M C 2.339 178.629 176.300 -0.015 0.000 1.063 344 M CA 1.147 56.438 55.300 -0.016 0.000 1.119 344 M CB -0.479 32.109 32.600 -0.021 0.000 1.377 344 M HN 0.210 nan 8.290 nan 0.000 0.415 345 A N 0.648 123.462 122.820 -0.010 0.000 1.933 345 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 345 A C 2.181 179.740 177.584 -0.042 0.000 1.175 345 A CA 2.112 54.142 52.037 -0.013 0.000 0.628 345 A CB -0.760 18.246 19.000 0.009 0.000 0.814 345 A HN 0.596 nan 8.150 nan 0.000 0.444 346 S N -0.569 115.099 115.700 -0.052 0.000 2.631 346 S HA 0.143 4.612 4.470 -0.000 0.000 0.217 346 S C 0.913 175.479 174.600 -0.057 0.000 0.958 346 S CA -0.578 57.573 58.200 -0.082 0.000 0.920 346 S CB -0.292 62.858 63.200 -0.085 0.000 0.776 346 S HN 0.438 nan 8.310 nan 0.000 0.517 347 R N 0.000 120.478 120.500 -0.037 0.000 2.786 347 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 347 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 347 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 347 R HN 0.000 nan 8.270 nan 0.000 0.535