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 1l6o_1_C DATA FIRST_RESID 252 DATA SEQUENCE IITVTLNXEK YNFLGISIVG QSNERGDGGI YIGSIXKGGA VAADGRIEPG DATA SEQUENCE DXLLQVNDIN FENXSNDDAV RVLRDIVHKP GPIVLTVAKL E 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 252 I HA 0.000 nan 4.170 nan 0.000 0.288 252 I C 0.000 176.113 176.117 -0.006 0.000 1.063 252 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 252 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 253 I N 3.925 124.492 120.570 -0.005 0.000 2.982 253 I HA 0.534 4.704 4.170 -0.000 0.000 0.312 253 I C -0.189 175.922 176.117 -0.010 0.000 1.041 253 I CA -0.650 60.647 61.300 -0.005 0.000 1.053 253 I CB 2.404 40.404 38.000 -0.000 0.000 1.248 253 I HN 0.394 nan 8.210 nan 0.000 0.471 254 T N 3.426 117.974 114.554 -0.010 0.000 2.963 254 T HA 0.363 4.713 4.350 -0.000 0.000 0.328 254 T C -0.650 174.045 174.700 -0.008 0.000 1.048 254 T CA -0.394 61.698 62.100 -0.014 0.000 1.033 254 T CB 0.918 69.776 68.868 -0.016 0.000 1.010 254 T HN 0.400 nan 8.240 nan 0.000 0.469 255 V N 1.753 121.664 119.914 -0.005 0.000 2.630 255 V HA 0.893 5.013 4.120 -0.000 0.000 0.305 255 V C -0.041 176.053 176.094 0.000 0.000 1.046 255 V CA -0.434 61.865 62.300 -0.002 0.000 0.934 255 V CB 1.900 33.723 31.823 -0.001 0.000 1.003 255 V HN 0.648 nan 8.190 nan 0.000 0.451 256 T N 5.760 120.316 114.554 0.004 0.000 2.797 256 T HA 0.696 5.045 4.350 -0.000 0.000 0.279 256 T C -0.771 173.938 174.700 0.014 0.000 0.991 256 T CA -0.462 61.643 62.100 0.008 0.000 0.979 256 T CB 0.443 69.316 68.868 0.008 0.000 0.943 256 T HN 0.729 nan 8.240 nan 0.000 0.444 257 L N 4.987 126.222 121.223 0.019 0.000 2.346 257 L HA 0.573 4.913 4.340 -0.000 0.000 0.274 257 L C 0.578 177.481 176.870 0.055 0.000 1.007 257 L CA -1.014 53.842 54.840 0.026 0.000 0.818 257 L CB 1.973 44.039 42.059 0.012 0.000 1.284 257 L HN 0.630 nan 8.230 nan 0.000 0.424 261 K N 0.175 120.534 120.400 -0.067 0.000 2.504 261 K HA 0.032 4.352 4.320 -0.000 0.000 0.195 261 K C -0.672 175.532 176.600 -0.660 0.000 1.036 261 K CA 0.857 56.934 56.287 -0.349 0.000 0.984 261 K CB 0.300 32.567 32.500 -0.388 0.000 0.788 261 K HN -0.028 nan 8.250 nan 0.000 0.488 262 Y N -1.893 118.358 120.300 -0.080 0.000 2.571 262 Y HA 0.219 4.769 4.550 -0.000 0.000 0.341 262 Y C 0.410 176.189 175.900 -0.202 0.000 1.076 262 Y CA -1.307 56.701 58.100 -0.154 0.000 1.029 262 Y CB 1.046 39.427 38.460 -0.132 0.000 1.308 262 Y HN -0.249 nan 8.280 nan 0.000 0.461 263 N N 0.957 119.526 118.700 -0.218 0.000 2.270 263 N HA -0.004 4.736 4.740 -0.000 0.000 0.181 263 N C -0.531 174.829 175.510 -0.250 0.000 1.016 263 N CA 1.164 54.020 53.050 -0.322 0.000 0.870 263 N CB 0.031 38.194 38.487 -0.540 0.000 0.979 263 N HN 0.487 nan 8.380 nan 0.000 0.431 264 F N -3.256 116.762 119.950 0.113 0.000 2.685 264 F HA 0.416 4.943 4.527 -0.000 0.000 0.315 264 F C 0.694 176.513 175.800 0.031 0.000 1.126 264 F CA -1.143 56.900 58.000 0.072 0.000 0.950 264 F CB 0.203 39.238 39.000 0.057 0.000 1.360 264 F HN -0.403 nan 8.300 nan 0.000 0.469 265 L N 1.656 123.118 121.223 0.399 0.000 2.156 265 L HA 0.314 4.654 4.340 -0.000 0.000 0.208 265 L C 1.702 178.682 176.870 0.184 0.000 1.095 265 L CA 1.847 56.797 54.840 0.183 0.000 0.770 265 L CB -0.948 41.167 42.059 0.094 0.000 0.914 265 L HN 1.203 nan 8.230 nan 0.000 0.439 266 G N 0.286 109.176 108.800 0.150 0.000 2.248 266 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.263 266 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.263 266 G C 0.144 174.984 174.900 -0.101 0.000 1.082 266 G CA 0.414 45.449 45.100 -0.107 0.000 0.863 266 G HN 0.445 nan 8.290 nan 0.000 0.495 267 I N -2.499 118.014 120.570 -0.094 0.000 2.828 267 I HA 0.877 5.047 4.170 -0.000 0.000 0.302 267 I C 0.193 176.266 176.117 -0.074 0.000 1.101 267 I CA -0.855 60.407 61.300 -0.064 0.000 1.031 267 I CB 2.284 40.270 38.000 -0.024 0.000 1.231 267 I HN 0.303 nan 8.210 nan 0.000 0.427 268 S N 4.946 120.611 115.700 -0.057 0.000 2.651 268 S HA 0.757 5.227 4.470 -0.000 0.000 0.291 268 S C -0.535 174.049 174.600 -0.027 0.000 1.141 268 S CA -0.738 57.431 58.200 -0.051 0.000 1.027 268 S CB 1.983 65.153 63.200 -0.050 0.000 1.043 268 S HN 0.541 nan 8.310 nan 0.000 0.530 269 I N 1.738 122.292 120.570 -0.026 0.000 2.498 269 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 269 I C -0.985 175.135 176.117 0.006 0.000 1.032 269 I CA -0.790 60.504 61.300 -0.010 0.000 1.073 269 I CB 1.900 39.874 38.000 -0.042 0.000 1.251 269 I HN 0.522 nan 8.210 nan 0.000 0.426 270 V N 4.594 124.538 119.914 0.050 0.000 2.540 270 V HA 0.692 4.812 4.120 -0.000 0.000 0.302 270 V C 0.337 176.502 176.094 0.118 0.000 1.035 270 V CA -0.508 61.826 62.300 0.056 0.000 0.873 270 V CB 2.084 33.925 31.823 0.029 0.000 0.992 270 V HN 0.906 nan 8.190 nan 0.000 0.428 271 G N 4.324 113.166 108.800 0.071 0.000 2.370 271 G HA2 0.584 4.544 3.960 -0.000 0.000 0.317 271 G HA3 0.584 4.544 3.960 -0.000 0.000 0.317 271 G C -0.538 174.417 174.900 0.092 0.000 1.162 271 G CA -0.486 44.673 45.100 0.099 0.000 0.922 271 G HN 0.738 nan 8.290 nan 0.000 0.454 272 Q N 0.582 120.481 119.800 0.165 0.000 2.230 272 Q HA 0.674 5.014 4.340 -0.000 0.000 0.248 272 Q C -0.450 175.600 176.000 0.082 0.000 0.915 272 Q CA -0.804 55.054 55.803 0.090 0.000 0.900 272 Q CB 1.765 30.549 28.738 0.077 0.000 1.229 272 Q HN 0.494 nan 8.270 nan 0.000 0.439 273 S N 2.280 118.005 115.700 0.042 0.000 2.541 273 S HA 0.460 4.930 4.470 -0.000 0.000 0.280 273 S C -0.773 173.840 174.600 0.022 0.000 1.112 273 S CA -0.903 57.316 58.200 0.032 0.000 0.925 273 S CB 1.445 64.655 63.200 0.018 0.000 1.067 273 S HN 0.746 nan 8.310 nan 0.000 0.479 274 N N 1.671 120.384 118.700 0.022 0.000 2.460 274 N HA 0.233 4.973 4.740 -0.000 0.000 0.296 274 N C 0.752 176.267 175.510 0.009 0.000 1.319 274 N CA -0.571 52.488 53.050 0.014 0.000 0.945 274 N CB 0.172 38.669 38.487 0.016 0.000 1.096 274 N HN 0.776 nan 8.380 nan 0.000 0.538 275 E N 0.915 121.119 120.200 0.007 0.000 2.140 275 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 275 E C 1.765 178.368 176.600 0.006 0.000 0.973 275 E CA 0.605 57.008 56.400 0.005 0.000 0.829 275 E CB 0.207 29.909 29.700 0.004 0.000 0.781 275 E HN 0.340 nan 8.360 nan 0.000 0.466 276 R N -0.419 120.085 120.500 0.007 0.000 2.092 276 R HA -0.065 4.275 4.340 -0.000 0.000 0.226 276 R C 1.656 177.961 176.300 0.008 0.000 1.140 276 R CA 1.584 57.688 56.100 0.008 0.000 0.910 276 R CB -0.228 30.078 30.300 0.009 0.000 0.822 276 R HN 0.204 nan 8.270 nan 0.000 0.433 277 G N -0.819 107.988 108.800 0.011 0.000 3.349 277 G HA2 0.066 4.026 3.960 -0.000 0.000 0.155 277 G HA3 0.066 4.026 3.960 -0.000 0.000 0.155 277 G C -1.442 173.468 174.900 0.017 0.000 1.219 277 G CA -0.491 44.616 45.100 0.011 0.000 1.356 277 G HN 0.145 nan 8.290 nan 0.000 0.687 278 D N 0.590 121.001 120.400 0.019 0.000 2.175 278 D HA 0.513 5.153 4.640 -0.000 0.000 0.248 278 D C 0.906 177.229 176.300 0.040 0.000 1.047 278 D CA 0.198 54.214 54.000 0.027 0.000 0.883 278 D CB 1.833 42.643 40.800 0.016 0.000 1.180 278 D HN 0.447 nan 8.370 nan 0.000 0.438 279 G N 0.260 109.100 108.800 0.067 0.000 2.608 279 G HA2 0.438 4.398 3.960 -0.000 0.000 0.210 279 G HA3 0.438 4.398 3.960 -0.000 0.000 0.210 279 G C 0.721 175.680 174.900 0.098 0.000 1.139 279 G CA 0.550 45.712 45.100 0.104 0.000 0.812 279 G HN 0.846 nan 8.290 nan 0.000 0.529 280 G N -0.503 108.340 108.800 0.073 0.000 2.331 280 G HA2 0.261 4.221 3.960 -0.000 0.000 0.402 280 G HA3 0.261 4.221 3.960 -0.000 0.000 0.402 280 G C -0.904 173.971 174.900 -0.042 0.000 1.275 280 G CA -0.422 44.654 45.100 -0.040 0.000 1.003 280 G HN 0.983 nan 8.290 nan 0.000 0.500 281 I N -2.667 117.746 120.570 -0.261 0.000 2.646 281 I HA 0.928 5.098 4.170 -0.000 0.000 0.299 281 I C -1.045 174.841 176.117 -0.384 0.000 1.036 281 I CA -1.358 59.852 61.300 -0.150 0.000 1.074 281 I CB 2.186 40.084 38.000 -0.170 0.000 1.258 281 I HN 0.615 nan 8.210 nan 0.000 0.430 282 Y N 3.922 124.207 120.300 -0.024 0.000 2.597 282 Y HA 0.517 5.067 4.550 -0.000 0.000 0.340 282 Y C -0.324 175.565 175.900 -0.018 0.000 1.097 282 Y CA -1.337 56.757 58.100 -0.010 0.000 1.037 282 Y CB 1.307 39.762 38.460 -0.008 0.000 1.305 282 Y HN 0.339 nan 8.280 nan 0.000 0.463 283 I N 2.328 123.000 120.570 0.170 0.000 2.494 283 I HA 0.087 4.257 4.170 -0.000 0.000 0.289 283 I C 1.141 177.306 176.117 0.080 0.000 1.106 283 I CA 0.640 61.993 61.300 0.087 0.000 1.369 283 I CB 0.116 38.157 38.000 0.069 0.000 1.410 283 I HN 1.037 nan 8.210 nan 0.000 0.523 284 G N 5.669 114.496 108.800 0.044 0.000 2.417 284 G HA2 0.026 3.986 3.960 -0.000 0.000 0.212 284 G HA3 0.026 3.986 3.960 -0.000 0.000 0.212 284 G C 0.432 175.330 174.900 -0.003 0.000 1.187 284 G CA 0.479 45.587 45.100 0.013 0.000 0.804 284 G HN 0.636 nan 8.290 nan 0.000 0.534 285 S N -1.061 114.632 115.700 -0.012 0.000 2.579 285 S HA 0.728 5.197 4.470 -0.000 0.000 0.272 285 S C -0.791 173.794 174.600 -0.024 0.000 1.141 285 S CA -0.947 57.242 58.200 -0.018 0.000 0.843 285 S CB 2.037 65.221 63.200 -0.026 0.000 1.122 285 S HN 0.106 nan 8.310 nan 0.000 0.468 289 G N -0.840 108.050 108.800 0.150 0.000 2.308 289 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.221 289 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.221 289 G C 0.385 175.489 174.900 0.340 0.000 1.032 289 G CA 0.379 45.627 45.100 0.248 0.000 0.623 289 G HN 0.978 nan 8.290 nan 0.000 0.506 290 G N -0.879 108.104 108.800 0.305 0.000 2.597 290 G HA2 0.736 4.696 3.960 -0.000 0.000 0.317 290 G HA3 0.736 4.696 3.960 -0.000 0.000 0.317 290 G C 1.168 175.904 174.900 -0.274 0.000 1.230 290 G CA 0.966 46.224 45.100 0.263 0.000 0.996 290 G HN 1.237 nan 8.290 nan 0.000 0.490 291 A N -0.437 122.075 122.820 -0.514 0.000 1.917 291 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 291 A C 2.514 179.864 177.584 -0.390 0.000 1.182 291 A CA 2.262 53.789 52.037 -0.850 0.000 0.633 291 A CB -0.751 18.007 19.000 -0.403 0.000 0.819 291 A HN 0.605 nan 8.150 nan 0.000 0.448 292 V N -0.416 119.402 119.914 -0.160 0.000 2.261 292 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 292 V C 3.072 179.120 176.094 -0.077 0.000 1.047 292 V CA 2.063 64.311 62.300 -0.087 0.000 1.015 292 V CB -1.148 30.657 31.823 -0.030 0.000 0.642 292 V HN 0.642 nan 8.190 nan 0.000 0.446 293 A N -0.173 122.611 122.820 -0.060 0.000 1.972 293 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 293 A C 2.361 179.923 177.584 -0.038 0.000 1.169 293 A CA 1.877 53.896 52.037 -0.029 0.000 0.635 293 A CB -0.733 18.267 19.000 -0.000 0.000 0.810 293 A HN 0.610 nan 8.150 nan 0.000 0.446 294 A N -0.604 122.160 122.820 -0.094 0.000 2.076 294 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 294 A C 1.871 179.436 177.584 -0.033 0.000 1.160 294 A CA 1.871 53.871 52.037 -0.062 0.000 0.653 294 A CB -0.337 18.549 19.000 -0.189 0.000 0.801 294 A HN 0.667 nan 8.150 nan 0.000 0.455 295 D N -2.625 117.744 120.400 -0.051 0.000 2.422 295 D HA 0.166 4.806 4.640 -0.000 0.000 0.218 295 D C 1.525 177.820 176.300 -0.009 0.000 1.047 295 D CA 1.238 55.225 54.000 -0.021 0.000 0.885 295 D CB 0.269 41.049 40.800 -0.032 0.000 1.035 295 D HN 0.479 nan 8.370 nan 0.000 0.502 296 G N 1.894 110.687 108.800 -0.012 0.000 2.353 296 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.258 296 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.258 296 G C 1.447 176.348 174.900 0.001 0.000 1.013 296 G CA 0.636 45.735 45.100 -0.002 0.000 0.622 296 G HN 0.395 nan 8.290 nan 0.000 0.535 297 R N -0.077 120.423 120.500 -0.000 0.000 2.193 297 R HA 0.280 4.620 4.340 -0.000 0.000 0.213 297 R C 1.345 177.648 176.300 0.005 0.000 1.055 297 R CA 0.727 56.829 56.100 0.003 0.000 0.995 297 R CB 0.055 30.357 30.300 0.003 0.000 0.893 297 R HN 0.469 nan 8.270 nan 0.000 0.459 298 I N 1.177 121.749 120.570 0.004 0.000 2.577 298 I HA 0.160 4.330 4.170 -0.000 0.000 0.300 298 I C -0.152 175.972 176.117 0.012 0.000 0.990 298 I CA -0.418 60.888 61.300 0.010 0.000 1.283 298 I CB 1.523 39.529 38.000 0.010 0.000 1.411 298 I HN -0.035 nan 8.210 nan 0.000 0.515 299 E N 4.152 124.363 120.200 0.019 0.000 2.410 299 E HA 0.471 4.821 4.350 -0.000 0.000 0.269 299 E C -2.578 174.036 176.600 0.025 0.000 0.937 299 E CA -1.653 54.758 56.400 0.018 0.000 0.793 299 E CB 1.208 30.918 29.700 0.017 0.000 1.314 299 E HN 0.272 nan 8.360 nan 0.000 0.447 300 P HA 0.056 nan 4.420 nan 0.000 0.269 300 P C 0.698 178.016 177.300 0.030 0.000 1.217 300 P CA 1.091 64.203 63.100 0.020 0.000 0.783 300 P CB 0.436 32.139 31.700 0.006 0.000 0.898 301 G N 0.488 109.310 108.800 0.037 0.000 2.480 301 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.246 301 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.246 301 G C 0.412 175.400 174.900 0.146 0.000 1.073 301 G CA 0.492 45.620 45.100 0.047 0.000 0.643 301 G HN 0.540 nan 8.290 nan 0.000 0.525 305 L N 1.793 123.050 121.223 0.056 0.000 2.145 305 L HA 0.188 4.528 4.340 -0.000 0.000 0.201 305 L C 0.576 177.324 176.870 -0.204 0.000 1.075 305 L CA 0.798 55.644 54.840 0.009 0.000 0.773 305 L CB 0.086 42.113 42.059 -0.052 0.000 0.936 305 L HN 0.619 nan 8.230 nan 0.000 0.451 306 Q N 0.259 119.848 119.800 -0.351 0.000 2.309 306 Q HA 0.482 4.822 4.340 -0.000 0.000 0.273 306 Q C -1.900 173.794 176.000 -0.509 0.000 1.040 306 Q CA -0.484 54.903 55.803 -0.693 0.000 0.834 306 Q CB 2.845 31.329 28.738 -0.423 0.000 1.345 306 Q HN -0.094 nan 8.270 nan 0.000 0.414 307 V N 3.815 123.359 119.914 -0.617 0.000 2.459 307 V HA 0.375 4.495 4.120 -0.000 0.000 0.295 307 V C 0.258 176.265 176.094 -0.145 0.000 1.029 307 V CA -0.531 61.672 62.300 -0.162 0.000 0.874 307 V CB 1.300 33.177 31.823 0.090 0.000 0.985 307 V HN 1.122 nan 8.190 nan 0.000 0.438 308 N N 3.725 122.377 118.700 -0.080 0.000 2.727 308 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 308 N C -0.184 175.281 175.510 -0.076 0.000 1.048 308 N CA 0.653 53.670 53.050 -0.054 0.000 0.714 308 N CB -0.469 38.006 38.487 -0.020 0.000 0.959 308 N HN 0.999 nan 8.380 nan 0.000 0.544 309 D N -2.158 118.177 120.400 -0.108 0.000 2.911 309 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 309 D C -0.049 176.173 176.300 -0.130 0.000 1.041 309 D CA 1.037 54.975 54.000 -0.102 0.000 1.013 309 D CB -1.062 39.700 40.800 -0.063 0.000 1.093 309 D HN 0.517 nan 8.370 nan 0.000 0.431 310 I N 1.465 121.919 120.570 -0.192 0.000 2.330 310 I HA 0.134 4.304 4.170 -0.000 0.000 0.289 310 I C 0.730 176.606 176.117 -0.400 0.000 1.001 310 I CA -0.474 60.699 61.300 -0.210 0.000 1.193 310 I CB 1.278 39.208 38.000 -0.116 0.000 1.345 310 I HN -0.106 nan 8.210 nan 0.000 0.461 311 N N 6.005 124.545 118.700 -0.266 0.000 2.488 311 N HA 0.194 4.933 4.740 -0.000 0.000 0.274 311 N C 0.166 175.546 175.510 -0.217 0.000 1.111 311 N CA 0.023 52.890 53.050 -0.305 0.000 0.974 311 N CB 0.888 39.288 38.487 -0.146 0.000 1.089 311 N HN 0.458 nan 8.380 nan 0.000 0.465 312 F N 1.264 121.190 119.950 -0.040 0.000 2.765 312 F HA 0.154 4.681 4.527 0.000 0.000 0.302 312 F C 1.899 177.672 175.800 -0.045 0.000 1.111 312 F CA -0.368 57.605 58.000 -0.045 0.000 1.359 312 F CB 0.413 39.377 39.000 -0.061 0.000 1.097 312 F HN 0.503 nan 8.300 nan 0.000 0.577 313 E N 0.811 121.065 120.200 0.090 0.000 2.187 313 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 313 E C 0.455 177.079 176.600 0.040 0.000 1.004 313 E CA 0.893 57.318 56.400 0.041 0.000 0.813 313 E CB -0.002 29.698 29.700 0.001 0.000 0.736 313 E HN 0.482 nan 8.360 nan 0.000 0.468 317 N N 1.697 120.369 118.700 -0.046 0.000 2.011 317 N HA -0.141 4.599 4.740 -0.000 0.000 0.199 317 N C 1.028 176.476 175.510 -0.104 0.000 1.047 317 N CA 2.272 55.278 53.050 -0.073 0.000 0.863 317 N CB -0.912 37.554 38.487 -0.036 0.000 1.056 317 N HN 0.751 nan 8.380 nan 0.000 0.427 318 D N 0.837 121.195 120.400 -0.070 0.000 2.149 318 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 318 D C 1.231 177.482 176.300 -0.082 0.000 1.001 318 D CA 1.119 55.078 54.000 -0.069 0.000 0.849 318 D CB -0.400 40.376 40.800 -0.040 0.000 0.939 318 D HN 0.308 nan 8.370 nan 0.000 0.449 319 D N -0.283 120.076 120.400 -0.068 0.000 2.183 319 D HA 0.007 4.647 4.640 -0.000 0.000 0.203 319 D C 1.960 178.200 176.300 -0.101 0.000 0.969 319 D CA 0.886 54.852 54.000 -0.057 0.000 0.842 319 D CB -0.105 40.683 40.800 -0.021 0.000 0.957 319 D HN 0.153 nan 8.370 nan 0.000 0.484 320 A N 0.452 123.160 122.820 -0.186 0.000 1.929 320 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 320 A C 2.467 179.741 177.584 -0.516 0.000 1.176 320 A CA 0.682 52.461 52.037 -0.429 0.000 0.628 320 A CB -0.561 18.035 19.000 -0.673 0.000 0.816 320 A HN 0.110 nan 8.150 nan 0.000 0.444 321 V N 0.305 120.017 119.914 -0.338 0.000 2.295 321 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 321 V C 2.608 178.597 176.094 -0.175 0.000 1.049 321 V CA 2.242 64.389 62.300 -0.254 0.000 1.024 321 V CB -0.792 30.933 31.823 -0.163 0.000 0.648 321 V HN 0.565 nan 8.190 nan 0.000 0.447 322 R N -0.597 119.828 120.500 -0.125 0.000 2.140 322 R HA -0.204 4.136 4.340 -0.000 0.000 0.250 322 R C 2.157 178.416 176.300 -0.068 0.000 1.150 322 R CA 1.841 57.893 56.100 -0.080 0.000 0.966 322 R CB -0.803 29.468 30.300 -0.048 0.000 0.869 322 R HN 0.411 nan 8.270 nan 0.000 0.445 323 V N 1.101 120.979 119.914 -0.061 0.000 2.358 323 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 323 V C 2.181 178.281 176.094 0.011 0.000 1.047 323 V CA 1.434 63.748 62.300 0.023 0.000 1.035 323 V CB -0.408 31.518 31.823 0.172 0.000 0.658 323 V HN 0.227 nan 8.190 nan 0.000 0.452 324 L N 0.350 121.538 121.223 -0.058 0.000 2.042 324 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 324 L C 2.589 179.403 176.870 -0.095 0.000 1.076 324 L CA 1.963 56.783 54.840 -0.034 0.000 0.749 324 L CB -0.598 41.376 42.059 -0.141 0.000 0.893 324 L HN 0.203 nan 8.230 nan 0.000 0.432 325 R N -0.657 119.742 120.500 -0.169 0.000 2.092 325 R HA -0.132 4.208 4.340 -0.000 0.000 0.231 325 R C 1.847 177.886 176.300 -0.435 0.000 1.119 325 R CA 1.308 57.198 56.100 -0.350 0.000 0.970 325 R CB -0.539 29.561 30.300 -0.334 0.000 0.864 325 R HN 0.412 nan 8.270 nan 0.000 0.440 326 D N 0.602 120.897 120.400 -0.174 0.000 2.178 326 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 326 D C 1.839 178.123 176.300 -0.026 0.000 0.980 326 D CA 0.944 54.900 54.000 -0.073 0.000 0.842 326 D CB 0.069 40.866 40.800 -0.005 0.000 0.948 326 D HN 0.207 nan 8.370 nan 0.000 0.472 327 I N 0.032 120.587 120.570 -0.024 0.000 2.480 327 I HA -0.125 4.045 4.170 -0.000 0.000 0.251 327 I C 2.313 178.447 176.117 0.029 0.000 1.124 327 I CA 0.437 61.749 61.300 0.020 0.000 1.444 327 I CB -0.471 37.553 38.000 0.040 0.000 1.098 327 I HN -0.103 nan 8.210 nan 0.000 0.428 328 V N 0.986 120.893 119.914 -0.011 0.000 2.343 328 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 328 V C 2.278 178.454 176.094 0.136 0.000 1.051 328 V CA 1.845 64.169 62.300 0.040 0.000 1.036 328 V CB -1.154 30.676 31.823 0.011 0.000 0.654 328 V HN 0.455 nan 8.190 nan 0.000 0.451 329 H N -0.753 118.346 119.070 0.049 0.000 2.539 329 H HA -0.075 4.481 4.556 -0.000 0.000 0.292 329 H C 0.605 175.955 175.328 0.037 0.000 1.069 329 H CA 0.154 56.228 56.048 0.044 0.000 1.244 329 H CB 0.122 29.905 29.762 0.036 0.000 1.365 329 H HN 0.264 nan 8.280 nan 0.000 0.575 330 K N 1.337 121.824 120.400 0.145 0.000 2.143 330 K HA 0.217 4.537 4.320 -0.000 0.000 0.272 330 K C -2.318 174.326 176.600 0.074 0.000 1.001 330 K CA -2.149 54.192 56.287 0.091 0.000 0.915 330 K CB 0.783 33.323 32.500 0.067 0.000 1.047 330 K HN -0.059 nan 8.250 nan 0.000 0.458 331 P HA 0.354 nan 4.420 nan 0.000 0.269 331 P C -0.491 176.832 177.300 0.039 0.000 1.209 331 P CA -0.015 63.111 63.100 0.043 0.000 0.776 331 P CB 0.796 32.514 31.700 0.029 0.000 0.876 332 G N 1.734 110.556 108.800 0.037 0.000 2.406 332 G HA2 0.121 4.081 3.960 -0.000 0.000 0.680 332 G HA3 0.121 4.081 3.960 -0.000 0.000 0.680 332 G C -3.181 171.742 174.900 0.038 0.000 1.338 332 G CA -1.015 44.105 45.100 0.033 0.000 0.941 332 G HN 0.507 nan 8.290 nan 0.000 0.633 333 P HA 0.629 nan 4.420 nan 0.000 0.272 333 P C -0.338 176.981 177.300 0.031 0.000 1.230 333 P CA -0.213 62.907 63.100 0.034 0.000 0.788 333 P CB 0.955 32.671 31.700 0.026 0.000 0.949 334 I N 0.532 121.120 120.570 0.031 0.000 2.569 334 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 334 I C -0.628 175.499 176.117 0.018 0.000 1.088 334 I CA -1.141 60.176 61.300 0.028 0.000 1.047 334 I CB 2.544 40.568 38.000 0.040 0.000 1.237 334 I HN -0.004 nan 8.210 nan 0.000 0.421 335 V N 7.016 126.934 119.914 0.007 0.000 2.495 335 V HA 0.519 4.639 4.120 -0.000 0.000 0.298 335 V C -0.212 175.876 176.094 -0.010 0.000 1.031 335 V CA -0.478 61.820 62.300 -0.004 0.000 0.871 335 V CB 2.029 33.843 31.823 -0.015 0.000 0.988 335 V HN 0.449 nan 8.190 nan 0.000 0.432 336 L N 3.718 124.937 121.223 -0.006 0.000 2.362 336 L HA 0.675 5.015 4.340 -0.000 0.000 0.271 336 L C -0.218 176.642 176.870 -0.017 0.000 1.002 336 L CA -0.352 54.486 54.840 -0.004 0.000 0.818 336 L CB 2.485 44.556 42.059 0.020 0.000 1.298 336 L HN 0.520 nan 8.230 nan 0.000 0.420 337 T N 2.241 116.777 114.554 -0.031 0.000 2.809 337 T HA 0.581 4.931 4.350 -0.000 0.000 0.284 337 T C -0.921 173.765 174.700 -0.024 0.000 0.992 337 T CA -0.342 61.735 62.100 -0.039 0.000 0.957 337 T CB 2.084 70.908 68.868 -0.074 0.000 0.942 337 T HN 0.339 nan 8.240 nan 0.000 0.439 338 V N 2.205 122.111 119.914 -0.014 0.000 3.114 338 V HA 0.902 5.022 4.120 -0.000 0.000 0.308 338 V C -1.405 174.686 176.094 -0.005 0.000 1.168 338 V CA -0.930 61.367 62.300 -0.006 0.000 1.015 338 V CB 2.154 33.982 31.823 0.008 0.000 1.050 338 V HN 1.007 nan 8.190 nan 0.000 0.433 339 A N 4.702 127.519 122.820 -0.005 0.000 2.252 339 A HA 0.605 4.925 4.320 -0.000 0.000 0.309 339 A C 0.006 177.609 177.584 0.031 0.000 1.285 339 A CA -0.587 51.455 52.037 0.008 0.000 0.900 339 A CB 0.234 19.237 19.000 0.005 0.000 1.157 339 A HN 0.756 nan 8.150 nan 0.000 0.536 340 K N 1.739 122.155 120.400 0.027 0.000 2.451 340 K HA 0.038 4.358 4.320 -0.000 0.000 0.280 340 K C -0.413 176.214 176.600 0.045 0.000 1.020 340 K CA -0.190 56.117 56.287 0.034 0.000 1.008 340 K CB 0.663 33.177 32.500 0.023 0.000 0.917 340 K HN 0.593 nan 8.250 nan 0.000 0.478 341 L N 4.019 125.273 121.223 0.053 0.000 2.361 341 L HA 0.027 4.367 4.340 -0.000 0.000 0.278 341 L C 0.375 177.265 176.870 0.033 0.000 1.113 341 L CA 0.609 55.481 54.840 0.054 0.000 0.849 341 L CB 0.252 42.343 42.059 0.054 0.000 1.155 341 L HN 0.527 nan 8.230 nan 0.000 0.452 342 E N 0.000 120.218 120.200 0.031 0.000 2.725 342 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 342 E CA 0.000 56.412 56.400 0.021 0.000 0.976 342 E CB 0.000 29.712 29.700 0.020 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440