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 1ikn_1_C DATA FIRST_RESID 245 DATA SEQUENCE ASNLKIVRMD RTAGCVTGGE EIYLLCDKVQ KDDIQIRFYE EEENGGVWEG DATA SEQUENCE FGDFSPTDVH RQFAIVFKTP KYKDVNITKP ASVFVQLRRK SDLETSEPKP DATA SEQUENCE FLYYPEIKDK EEV 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 245 A HA 0.000 nan 4.320 nan 0.000 0.244 245 A C 0.000 177.592 177.584 0.013 0.000 1.274 245 A CA 0.000 52.046 52.037 0.015 0.000 0.836 245 A CB 0.000 19.002 19.000 0.003 0.000 0.831 246 S N 2.871 118.569 115.700 -0.004 0.000 2.891 246 S HA 0.377 4.846 4.470 -0.002 0.000 0.186 246 S C -0.103 174.494 174.600 -0.005 0.000 1.401 246 S CA -0.219 57.971 58.200 -0.017 0.000 1.035 246 S CB -0.620 62.557 63.200 -0.039 0.000 1.293 246 S HN 0.715 nan 8.310 nan 0.000 0.493 247 N N 1.351 120.059 118.700 0.012 0.000 2.399 247 N HA 0.279 5.018 4.740 -0.002 0.000 0.250 247 N C -0.708 174.810 175.510 0.012 0.000 1.272 247 N CA -0.402 52.656 53.050 0.014 0.000 0.928 247 N CB 0.335 38.836 38.487 0.024 0.000 1.158 247 N HN 0.303 nan 8.380 nan 0.000 0.463 248 L N -0.101 121.127 121.223 0.009 0.000 2.324 248 L HA 0.426 4.765 4.340 -0.002 0.000 0.274 248 L C 0.023 176.899 176.870 0.010 0.000 1.012 248 L CA -0.493 54.351 54.840 0.006 0.000 0.859 248 L CB 0.639 42.697 42.059 -0.001 0.000 1.224 248 L HN 0.675 nan 8.230 nan 0.000 0.429 249 K N 3.820 124.232 120.400 0.020 0.000 2.501 249 K HA 0.536 4.854 4.320 -0.002 0.000 0.252 249 K C -1.165 175.453 176.600 0.029 0.000 0.934 249 K CA -0.625 55.676 56.287 0.023 0.000 0.797 249 K CB 2.279 34.797 32.500 0.030 0.000 1.270 249 K HN 0.431 nan 8.250 nan 0.000 0.431 250 I N 5.180 125.764 120.570 0.023 0.000 2.281 250 I HA 0.042 4.211 4.170 -0.002 0.000 0.293 250 I C 1.211 177.355 176.117 0.045 0.000 1.085 250 I CA -0.390 60.929 61.300 0.032 0.000 1.257 250 I CB 1.315 39.328 38.000 0.022 0.000 1.430 250 I HN 0.517 nan 8.210 nan 0.000 0.489 251 V N 6.167 126.115 119.914 0.056 0.000 2.283 251 V HA -0.064 4.055 4.120 -0.002 0.000 0.243 251 V C 0.940 177.067 176.094 0.055 0.000 1.039 251 V CA 1.402 63.734 62.300 0.054 0.000 1.016 251 V CB -0.193 31.666 31.823 0.060 0.000 0.650 251 V HN 0.805 nan 8.190 nan 0.000 0.449 252 R N -0.777 119.764 120.500 0.070 0.000 2.604 252 R HA 0.563 4.902 4.340 -0.002 0.000 0.270 252 R C -1.546 174.814 176.300 0.100 0.000 1.052 252 R CA -0.406 55.738 56.100 0.072 0.000 0.902 252 R CB 1.510 31.846 30.300 0.061 0.000 1.233 252 R HN 0.204 nan 8.270 nan 0.000 0.455 253 M N 3.382 123.043 119.600 0.102 0.000 2.326 253 M HA 0.216 4.695 4.480 -0.002 0.000 0.306 253 M C -0.123 176.240 176.300 0.105 0.000 1.054 253 M CA -0.809 54.573 55.300 0.137 0.000 0.922 253 M CB 2.163 34.862 32.600 0.165 0.000 1.632 253 M HN 0.808 nan 8.290 nan 0.000 0.436 254 D N 1.160 121.626 120.400 0.110 0.000 2.348 254 D HA -0.062 4.577 4.640 -0.002 0.000 0.216 254 D C 0.261 176.583 176.300 0.037 0.000 0.970 254 D CA 0.928 54.960 54.000 0.053 0.000 0.889 254 D CB 0.293 41.106 40.800 0.021 0.000 0.912 254 D HN 0.361 nan 8.370 nan 0.000 0.524 255 R N -1.219 119.323 120.500 0.070 0.000 2.566 255 R HA 0.422 4.761 4.340 -0.002 0.000 0.271 255 R C -0.535 175.813 176.300 0.080 0.000 1.071 255 R CA -0.008 56.120 56.100 0.047 0.000 0.915 255 R CB 1.484 31.813 30.300 0.049 0.000 1.228 255 R HN -0.044 nan 8.270 nan 0.000 0.449 256 T N -0.237 114.291 114.554 -0.043 0.000 3.200 256 T HA 0.679 5.028 4.350 -0.002 0.000 0.284 256 T C -0.029 174.292 174.700 -0.632 0.000 1.009 256 T CA 0.193 62.218 62.100 -0.126 0.000 0.907 256 T CB 0.585 69.418 68.868 -0.058 0.000 1.120 256 T HN 0.505 nan 8.240 nan 0.000 0.534 257 A N -0.222 122.199 122.820 -0.665 0.000 2.556 257 A HA 1.003 5.322 4.320 -0.002 0.000 0.294 257 A C -0.199 177.043 177.584 -0.570 0.000 1.091 257 A CA -0.543 51.014 52.037 -0.800 0.000 0.704 257 A CB 1.566 20.445 19.000 -0.201 0.000 1.300 257 A HN 0.879 nan 8.150 nan 0.000 0.406 258 G N -1.225 107.186 108.800 -0.649 0.000 2.601 258 G HA2 0.514 4.472 3.960 -0.002 0.000 0.291 258 G HA3 0.514 4.472 3.960 -0.002 0.000 0.291 258 G C -0.982 173.305 174.900 -1.021 0.000 1.456 258 G CA 0.026 44.839 45.100 -0.478 0.000 0.804 258 G HN 1.527 nan 8.290 nan 0.000 0.499 259 C N 1.049 119.937 119.300 -0.688 0.000 2.605 259 C HA 0.423 4.882 4.460 -0.002 0.000 0.404 259 C C 2.420 177.400 174.990 -0.017 0.000 1.284 259 C CA 0.133 58.850 59.018 -0.501 0.000 2.199 259 C CB 0.164 27.831 27.740 -0.121 0.000 2.647 259 C HN 1.197 nan 8.230 nan 0.000 0.604 260 V N 3.491 123.410 119.914 0.009 0.000 2.688 260 V HA -0.127 3.991 4.120 -0.002 0.000 0.256 260 V C 2.037 178.146 176.094 0.024 0.000 1.084 260 V CA 2.554 64.879 62.300 0.041 0.000 1.103 260 V CB -1.997 29.839 31.823 0.021 0.000 0.688 260 V HN 1.039 nan 8.190 nan 0.000 0.480 261 T N -2.059 112.516 114.554 0.035 0.000 2.881 261 T HA 0.288 4.637 4.350 -0.002 0.000 0.270 261 T C 1.389 176.121 174.700 0.053 0.000 1.068 261 T CA 1.101 63.220 62.100 0.032 0.000 1.131 261 T CB -0.908 67.981 68.868 0.035 0.000 0.871 261 T HN 1.907 nan 8.240 nan 0.000 0.479 262 G N 0.114 108.971 108.800 0.095 0.000 2.782 262 G HA2 0.299 4.258 3.960 -0.002 0.000 0.228 262 G HA3 0.299 4.258 3.960 -0.002 0.000 0.228 262 G C 0.766 175.709 174.900 0.072 0.000 1.372 262 G CA 0.127 45.290 45.100 0.105 0.000 0.862 262 G HN 1.674 nan 8.290 nan 0.000 0.547 263 G N -1.560 107.281 108.800 0.069 0.000 2.225 263 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.254 263 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.254 263 G C 0.303 175.234 174.900 0.051 0.000 0.988 263 G CA 1.360 46.497 45.100 0.062 0.000 0.625 263 G HN 1.438 nan 8.290 nan 0.000 0.527 264 E N 1.307 121.534 120.200 0.046 0.000 2.324 264 E HA 0.386 4.734 4.350 -0.002 0.000 0.271 264 E C 0.399 176.991 176.600 -0.014 0.000 1.028 264 E CA -0.191 56.228 56.400 0.031 0.000 0.890 264 E CB 1.022 30.749 29.700 0.046 0.000 1.004 264 E HN 0.541 nan 8.360 nan 0.000 0.431 265 E N 3.216 123.408 120.200 -0.014 0.000 2.390 265 E HA 0.255 4.604 4.350 -0.002 0.000 0.261 265 E C -0.722 175.804 176.600 -0.124 0.000 1.076 265 E CA -0.074 56.290 56.400 -0.060 0.000 0.905 265 E CB 0.627 30.350 29.700 0.038 0.000 0.984 265 E HN 0.389 nan 8.360 nan 0.000 0.427 266 I N 3.071 123.460 120.570 -0.302 0.000 2.680 266 I HA 0.157 4.325 4.170 -0.002 0.000 0.291 266 I C -1.467 174.577 176.117 -0.121 0.000 1.244 266 I CA -0.847 60.289 61.300 -0.273 0.000 1.042 266 I CB 1.317 38.973 38.000 -0.573 0.000 1.277 266 I HN 0.514 nan 8.210 nan 0.000 0.423 267 Y N 5.760 125.997 120.300 -0.105 0.000 2.313 267 Y HA 0.620 5.168 4.550 -0.002 0.000 0.332 267 Y C -0.244 175.707 175.900 0.084 0.000 1.071 267 Y CA -0.660 57.441 58.100 0.000 0.000 1.169 267 Y CB 1.507 39.966 38.460 -0.002 0.000 1.192 267 Y HN 0.348 nan 8.280 nan 0.000 0.487 268 L N 5.211 126.564 121.223 0.217 0.000 2.439 268 L HA 0.569 4.908 4.340 -0.002 0.000 0.270 268 L C -1.781 175.169 176.870 0.134 0.000 0.972 268 L CA -0.517 54.446 54.840 0.205 0.000 0.836 268 L CB 0.989 43.214 42.059 0.277 0.000 1.255 268 L HN 0.537 nan 8.230 nan 0.000 0.404 269 L N 5.157 126.458 121.223 0.130 0.000 2.334 269 L HA 0.702 5.040 4.340 -0.002 0.000 0.277 269 L C -0.198 176.738 176.870 0.110 0.000 1.075 269 L CA -0.567 54.347 54.840 0.123 0.000 0.804 269 L CB 1.466 43.592 42.059 0.110 0.000 1.174 269 L HN 0.872 nan 8.230 nan 0.000 0.438 270 C N -0.757 118.628 119.300 0.142 0.000 3.284 270 C HA 0.495 4.954 4.460 -0.002 0.000 0.348 270 C C -0.794 174.333 174.990 0.228 0.000 1.448 270 C CA -1.236 57.860 59.018 0.130 0.000 1.223 270 C CB 1.228 29.009 27.740 0.069 0.000 1.588 270 C HN 0.784 nan 8.230 nan 0.000 0.451 271 D N 1.055 121.560 120.400 0.175 0.000 2.357 271 D HA 0.299 4.937 4.640 -0.002 0.000 0.242 271 D C -0.028 176.358 176.300 0.143 0.000 1.153 271 D CA 0.029 54.173 54.000 0.240 0.000 0.918 271 D CB 0.515 41.394 40.800 0.131 0.000 1.181 271 D HN 0.618 nan 8.370 nan 0.000 0.435 272 K N 0.930 121.371 120.400 0.070 0.000 2.513 272 K HA -0.010 4.309 4.320 -0.002 0.000 0.275 272 K C -0.943 175.514 176.600 -0.238 0.000 1.025 272 K CA 0.355 56.395 56.287 -0.412 0.000 1.125 272 K CB -0.396 31.939 32.500 -0.274 0.000 0.843 272 K HN 0.394 nan 8.250 nan 0.000 0.486 273 V N 1.053 120.791 119.914 -0.294 0.000 3.007 273 V HA 0.433 4.552 4.120 -0.002 0.000 0.311 273 V C -0.706 175.296 176.094 -0.154 0.000 1.120 273 V CA -1.232 60.974 62.300 -0.155 0.000 0.980 273 V CB 1.935 33.698 31.823 -0.099 0.000 1.033 273 V HN 0.611 nan 8.190 nan 0.000 0.429 274 Q N 2.006 121.754 119.800 -0.086 0.000 2.257 274 Q HA 0.404 4.743 4.340 -0.002 0.000 0.255 274 Q C 1.251 177.238 176.000 -0.023 0.000 0.920 274 Q CA -0.070 55.693 55.803 -0.065 0.000 0.927 274 Q CB 1.942 30.652 28.738 -0.046 0.000 1.229 274 Q HN 0.908 nan 8.270 nan 0.000 0.433 275 K N 2.179 122.571 120.400 -0.013 0.000 2.209 275 K HA -0.154 4.164 4.320 -0.002 0.000 0.204 275 K C -0.144 176.495 176.600 0.066 0.000 1.048 275 K CA 1.689 58.002 56.287 0.043 0.000 0.940 275 K CB 0.264 32.786 32.500 0.037 0.000 0.729 275 K HN 0.509 nan 8.250 nan 0.000 0.451 276 D N 0.596 121.009 120.400 0.022 0.000 2.360 276 D HA -0.027 4.611 4.640 -0.002 0.000 0.210 276 D C 0.086 176.384 176.300 -0.003 0.000 1.047 276 D CA 0.561 54.564 54.000 0.006 0.000 0.854 276 D CB 0.339 41.133 40.800 -0.010 0.000 0.936 276 D HN 0.240 nan 8.370 nan 0.000 0.514 277 D N 0.522 120.926 120.400 0.007 0.000 2.772 277 D HA 0.177 4.816 4.640 -0.002 0.000 0.272 277 D C -0.825 175.489 176.300 0.023 0.000 1.314 277 D CA -0.345 53.656 54.000 0.001 0.000 0.835 277 D CB 0.068 40.862 40.800 -0.011 0.000 1.080 277 D HN -0.031 nan 8.370 nan 0.000 0.482 278 I N 0.158 120.767 120.570 0.066 0.000 2.894 278 I HA 0.419 4.587 4.170 -0.002 0.000 0.302 278 I C -1.616 174.635 176.117 0.223 0.000 1.188 278 I CA -0.353 61.018 61.300 0.118 0.000 1.014 278 I CB 1.873 39.941 38.000 0.113 0.000 1.242 278 I HN -0.078 nan 8.210 nan 0.000 0.430 279 Q N 5.555 125.491 119.800 0.226 0.000 2.553 279 Q HA 0.662 5.001 4.340 -0.002 0.000 0.293 279 Q C -1.540 174.622 176.000 0.270 0.000 1.038 279 Q CA -0.844 55.148 55.803 0.314 0.000 0.777 279 Q CB 2.873 31.753 28.738 0.237 0.000 1.487 279 Q HN 0.507 nan 8.270 nan 0.000 0.426 280 I N 1.371 122.129 120.570 0.313 0.000 2.411 280 I HA 0.400 4.568 4.170 -0.002 0.000 0.284 280 I C -0.655 175.470 176.117 0.013 0.000 1.012 280 I CA -0.436 60.860 61.300 -0.006 0.000 1.119 280 I CB 1.394 39.181 38.000 -0.354 0.000 1.261 280 I HN 0.329 nan 8.210 nan 0.000 0.448 281 R N 6.451 126.856 120.500 -0.158 0.000 2.255 281 R HA 0.509 4.848 4.340 -0.002 0.000 0.326 281 R C -1.500 174.621 176.300 -0.299 0.000 0.986 281 R CA -0.445 55.413 56.100 -0.403 0.000 0.847 281 R CB 0.851 30.957 30.300 -0.323 0.000 1.111 281 R HN 0.290 nan 8.270 nan 0.000 0.452 282 F N 5.041 124.778 119.950 -0.354 0.000 2.397 282 F HA 0.410 4.935 4.527 -0.002 0.000 0.331 282 F C -0.175 175.557 175.800 -0.113 0.000 1.090 282 F CA -0.020 57.902 58.000 -0.131 0.000 1.065 282 F CB 1.172 40.208 39.000 0.060 0.000 1.184 282 F HN 0.489 nan 8.300 nan 0.000 0.499 283 Y N -0.277 120.174 120.300 0.253 0.000 2.702 283 Y HA 0.587 5.135 4.550 -0.002 0.000 0.336 283 Y C -1.729 174.459 175.900 0.480 0.000 1.203 283 Y CA -1.715 56.527 58.100 0.237 0.000 1.072 283 Y CB 1.237 39.710 38.460 0.021 0.000 1.327 283 Y HN 0.633 nan 8.280 nan 0.000 0.456 284 E N 1.653 122.275 120.200 0.703 0.000 2.335 284 E HA 0.362 4.710 4.350 -0.002 0.000 0.280 284 E C -1.664 175.222 176.600 0.476 0.000 0.918 284 E CA -0.827 55.892 56.400 0.532 0.000 0.765 284 E CB 2.243 32.206 29.700 0.439 0.000 1.218 284 E HN 0.754 nan 8.360 nan 0.000 0.425 285 E N 2.458 122.903 120.200 0.408 0.000 2.392 285 E HA 0.112 4.461 4.350 -0.002 0.000 0.264 285 E C -0.823 175.912 176.600 0.225 0.000 1.024 285 E CA 0.213 56.787 56.400 0.289 0.000 0.903 285 E CB 0.987 30.840 29.700 0.255 0.000 0.963 285 E HN 0.445 nan 8.360 nan 0.000 0.432 286 E N 1.850 122.156 120.200 0.177 0.000 2.264 286 E HA 0.182 4.531 4.350 -0.002 0.000 0.260 286 E C 0.109 176.771 176.600 0.103 0.000 0.961 286 E CA -0.504 55.979 56.400 0.140 0.000 0.834 286 E CB 1.271 31.050 29.700 0.132 0.000 1.230 286 E HN 0.629 nan 8.360 nan 0.000 0.412 287 E N 0.599 120.848 120.200 0.081 0.000 2.051 287 E HA -0.209 4.139 4.350 -0.002 0.000 0.192 287 E C 1.084 177.718 176.600 0.056 0.000 0.991 287 E CA 1.900 58.337 56.400 0.063 0.000 0.799 287 E CB -0.094 29.635 29.700 0.049 0.000 0.748 287 E HN 0.508 nan 8.360 nan 0.000 0.449 288 N N -0.929 117.804 118.700 0.055 0.000 2.571 288 N HA 0.029 4.767 4.740 -0.002 0.000 0.189 288 N C 1.213 176.752 175.510 0.048 0.000 1.154 288 N CA 1.164 54.241 53.050 0.046 0.000 0.907 288 N CB 0.314 38.826 38.487 0.041 0.000 0.977 288 N HN 0.286 nan 8.380 nan 0.000 0.449 289 G N -1.971 106.865 108.800 0.060 0.000 2.254 289 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.225 289 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.225 289 G C 0.498 175.435 174.900 0.062 0.000 1.003 289 G CA 0.033 45.168 45.100 0.058 0.000 0.622 289 G HN 0.789 nan 8.290 nan 0.000 0.507 290 G N -0.841 107.997 108.800 0.064 0.000 2.570 290 G HA2 0.590 4.548 3.960 -0.002 0.000 0.276 290 G HA3 0.590 4.548 3.960 -0.002 0.000 0.276 290 G C -0.310 174.649 174.900 0.099 0.000 1.346 290 G CA 0.471 45.609 45.100 0.064 0.000 1.034 290 G HN 1.304 nan 8.290 nan 0.000 0.512 291 V N -0.826 119.148 119.914 0.100 0.000 2.841 291 V HA 0.588 4.706 4.120 -0.002 0.000 0.310 291 V C -1.538 174.664 176.094 0.179 0.000 1.090 291 V CA -1.068 61.331 62.300 0.164 0.000 0.930 291 V CB 1.972 33.864 31.823 0.115 0.000 1.014 291 V HN 0.811 nan 8.190 nan 0.000 0.425 292 W N 5.491 126.867 121.300 0.128 0.000 2.287 292 W HA 0.545 5.204 4.660 -0.002 0.000 0.313 292 W C -0.136 176.467 176.519 0.140 0.000 1.267 292 W CA -0.052 57.348 57.345 0.091 0.000 1.201 292 W CB 0.691 30.186 29.460 0.058 0.000 1.196 292 W HN 0.702 nan 8.180 nan 0.000 0.536 293 E N 4.039 123.690 120.200 -0.915 0.000 2.199 293 E HA 0.658 5.007 4.350 -0.002 0.000 0.269 293 E C -0.595 175.224 176.600 -1.302 0.000 0.899 293 E CA -0.870 55.017 56.400 -0.854 0.000 0.772 293 E CB 1.413 30.921 29.700 -0.322 0.000 1.155 293 E HN 0.695 nan 8.360 nan 0.000 0.408 294 G N 2.728 110.814 108.800 -1.191 0.000 2.706 294 G HA2 0.593 4.552 3.960 -0.002 0.000 0.297 294 G HA3 0.593 4.552 3.960 -0.002 0.000 0.297 294 G C -1.678 172.982 174.900 -0.400 0.000 1.403 294 G CA -0.532 44.170 45.100 -0.662 0.000 0.954 294 G HN 0.353 nan 8.290 nan 0.000 0.500 295 F N -0.003 119.965 119.950 0.031 0.000 2.593 295 F HA 0.680 5.206 4.527 -0.002 0.000 0.320 295 F C 0.841 176.753 175.800 0.187 0.000 1.060 295 F CA -0.733 57.349 58.000 0.137 0.000 0.940 295 F CB 2.514 41.531 39.000 0.029 0.000 1.268 295 F HN 0.643 nan 8.300 nan 0.000 0.475 296 G N 0.490 109.573 108.800 0.471 0.000 2.349 296 G HA2 0.270 4.229 3.960 -0.002 0.000 0.281 296 G HA3 0.270 4.229 3.960 -0.002 0.000 0.281 296 G C -1.045 174.135 174.900 0.466 0.000 1.182 296 G CA -0.343 45.056 45.100 0.500 0.000 0.899 296 G HN 0.581 nan 8.290 nan 0.000 0.455 297 D N 2.363 122.997 120.400 0.390 0.000 2.367 297 D HA 0.352 4.991 4.640 -0.002 0.000 0.255 297 D C -0.237 176.269 176.300 0.343 0.000 1.300 297 D CA -0.026 54.121 54.000 0.244 0.000 0.959 297 D CB -0.403 40.504 40.800 0.179 0.000 1.064 297 D HN 0.244 nan 8.370 nan 0.000 0.509 298 F N 0.706 120.733 119.950 0.128 0.000 2.668 298 F HA 0.546 5.071 4.527 -0.002 0.000 0.309 298 F C -0.961 174.875 175.800 0.060 0.000 1.117 298 F CA -1.253 56.813 58.000 0.110 0.000 0.951 298 F CB 0.927 40.018 39.000 0.151 0.000 1.323 298 F HN 0.032 nan 8.300 nan 0.000 0.451 299 S N 1.255 117.081 115.700 0.210 0.000 2.621 299 S HA 0.588 5.057 4.470 -0.002 0.000 0.302 299 S C -2.125 172.605 174.600 0.218 0.000 1.093 299 S CA -1.769 56.483 58.200 0.087 0.000 1.017 299 S CB 1.663 64.900 63.200 0.062 0.000 1.077 299 S HN 0.521 nan 8.310 nan 0.000 0.517 300 P HA -0.153 nan 4.420 nan 0.000 0.218 300 P C 1.374 178.749 177.300 0.124 0.000 1.150 300 P CA 1.946 65.127 63.100 0.135 0.000 0.841 300 P CB -0.240 31.495 31.700 0.057 0.000 0.784 301 T N -5.239 109.379 114.554 0.106 0.000 3.072 301 T HA -0.070 4.279 4.350 -0.002 0.000 0.266 301 T C 1.112 175.876 174.700 0.106 0.000 1.127 301 T CA 1.092 63.245 62.100 0.089 0.000 1.107 301 T CB -0.836 68.074 68.868 0.071 0.000 0.910 301 T HN 0.064 nan 8.240 nan 0.000 0.513 302 D N 0.812 121.300 120.400 0.146 0.000 2.323 302 D HA 0.122 4.760 4.640 -0.002 0.000 0.209 302 D C 0.182 176.516 176.300 0.056 0.000 0.973 302 D CA 0.191 54.259 54.000 0.114 0.000 0.874 302 D CB 0.115 41.030 40.800 0.191 0.000 0.930 302 D HN 0.282 nan 8.370 nan 0.000 0.521 303 V N 1.890 121.851 119.914 0.079 0.000 2.381 303 V HA 0.013 4.132 4.120 -0.002 0.000 0.257 303 V C -0.131 175.996 176.094 0.054 0.000 1.057 303 V CA -0.249 62.064 62.300 0.022 0.000 1.013 303 V CB -0.186 31.659 31.823 0.037 0.000 1.069 303 V HN 0.208 nan 8.190 nan 0.000 0.484 304 H N 6.846 125.902 119.070 -0.024 0.000 2.878 304 H HA 0.257 4.811 4.556 -0.002 0.000 0.290 304 H C 1.025 176.383 175.328 0.049 0.000 1.065 304 H CA -0.236 55.820 56.048 0.013 0.000 1.477 304 H CB 0.016 29.785 29.762 0.013 0.000 1.484 304 H HN 0.560 nan 8.280 nan 0.000 0.504 305 R N 4.377 124.635 120.500 -0.403 0.000 3.358 305 R HA -0.332 4.006 4.340 -0.002 0.000 0.248 305 R C 0.097 176.330 176.300 -0.111 0.000 0.981 305 R CA 1.059 57.001 56.100 -0.262 0.000 0.662 305 R CB -1.803 28.287 30.300 -0.349 0.000 1.037 305 R HN 0.958 nan 8.270 nan 0.000 0.460 306 Q N -3.713 115.973 119.800 -0.191 0.000 2.282 306 Q HA -0.236 4.102 4.340 -0.002 0.000 0.182 306 Q C 0.127 175.775 176.000 -0.588 0.000 0.609 306 Q CA 2.252 57.806 55.803 -0.415 0.000 1.397 306 Q CB -1.484 26.881 28.738 -0.623 0.000 1.458 306 Q HN 0.586 nan 8.270 nan 0.000 0.852 307 F N -1.295 118.645 119.950 -0.016 0.000 2.775 307 F HA 0.708 5.233 4.527 -0.002 0.000 0.313 307 F C 0.444 176.263 175.800 0.032 0.000 1.121 307 F CA 0.114 58.120 58.000 0.009 0.000 1.206 307 F CB 1.238 40.248 39.000 0.018 0.000 1.052 307 F HN 0.112 nan 8.300 nan 0.000 0.524 308 A N 0.599 123.513 122.820 0.157 0.000 2.604 308 A HA 0.843 5.162 4.320 -0.002 0.000 0.295 308 A C -1.488 176.101 177.584 0.009 0.000 1.067 308 A CA -0.480 51.626 52.037 0.115 0.000 0.683 308 A CB 1.276 20.387 19.000 0.185 0.000 1.281 308 A HN 0.152 nan 8.150 nan 0.000 0.407 309 I N 1.364 121.901 120.570 -0.055 0.000 2.512 309 I HA 0.372 4.540 4.170 -0.002 0.000 0.287 309 I C -0.880 175.164 176.117 -0.122 0.000 1.069 309 I CA -0.880 60.316 61.300 -0.173 0.000 1.056 309 I CB 2.167 39.931 38.000 -0.394 0.000 1.229 309 I HN 0.315 nan 8.210 nan 0.000 0.429 310 V N 7.100 126.884 119.914 -0.216 0.000 2.368 310 V HA 0.434 4.553 4.120 -0.002 0.000 0.266 310 V C -0.255 175.841 176.094 0.003 0.000 1.045 310 V CA -0.258 61.853 62.300 -0.316 0.000 0.899 310 V CB 0.302 31.824 31.823 -0.501 0.000 1.006 310 V HN 0.590 nan 8.190 nan 0.000 0.470 311 F N 3.064 122.972 119.950 -0.071 0.000 2.706 311 F HA 0.852 5.377 4.527 -0.002 0.000 0.328 311 F C -0.672 175.210 175.800 0.138 0.000 1.123 311 F CA -1.662 56.388 58.000 0.083 0.000 0.978 311 F CB 1.869 40.928 39.000 0.097 0.000 1.404 311 F HN 0.121 nan 8.300 nan 0.000 0.497 312 K N 1.011 121.623 120.400 0.354 0.000 2.376 312 K HA 0.411 4.730 4.320 -0.002 0.000 0.257 312 K C -0.954 175.824 176.600 0.297 0.000 0.939 312 K CA -0.894 55.492 56.287 0.165 0.000 0.809 312 K CB 2.063 34.654 32.500 0.153 0.000 1.121 312 K HN 0.730 nan 8.250 nan 0.000 0.425 313 T N 5.052 119.679 114.554 0.122 0.000 2.946 313 T HA 0.048 4.396 4.350 -0.002 0.000 0.311 313 T C -2.004 172.681 174.700 -0.027 0.000 1.063 313 T CA -0.591 61.499 62.100 -0.017 0.000 1.139 313 T CB 0.214 69.031 68.868 -0.086 0.000 0.994 313 T HN 0.399 nan 8.240 nan 0.000 0.547 314 P HA 0.347 nan 4.420 nan 0.000 0.278 314 P C -0.762 176.591 177.300 0.088 0.000 1.266 314 P CA -0.803 62.312 63.100 0.025 0.000 0.807 314 P CB 0.790 32.517 31.700 0.045 0.000 1.094 315 K N 0.433 120.895 120.400 0.103 0.000 2.270 315 K HA 0.204 4.523 4.320 -0.002 0.000 0.276 315 K C -0.027 176.538 176.600 -0.059 0.000 1.023 315 K CA -0.149 56.161 56.287 0.038 0.000 0.955 315 K CB -0.567 31.951 32.500 0.030 0.000 0.975 315 K HN 0.366 nan 8.250 nan 0.000 0.471 316 Y N 2.543 122.533 120.300 -0.516 0.000 2.326 316 Y HA -0.015 4.533 4.550 -0.002 0.000 0.333 316 Y C 1.532 177.009 175.900 -0.704 0.000 1.240 316 Y CA -0.531 56.961 58.100 -1.014 0.000 1.365 316 Y CB 0.932 38.623 38.460 -1.282 0.000 1.289 316 Y HN 0.745 nan 8.280 nan 0.000 0.548 317 K N 1.370 120.579 120.400 -1.985 0.000 2.286 317 K HA -0.196 4.123 4.320 -0.002 0.000 0.203 317 K C -0.564 175.529 176.600 -0.845 0.000 1.045 317 K CA 2.069 57.580 56.287 -1.293 0.000 0.935 317 K CB -0.014 31.544 32.500 -1.571 0.000 0.737 317 K HN 0.594 nan 8.250 nan 0.000 0.460 318 D N 0.462 120.292 120.400 -0.950 0.000 2.328 318 D HA 0.008 4.646 4.640 -0.002 0.000 0.243 318 D C 0.473 176.675 176.300 -0.163 0.000 1.324 318 D CA -0.494 53.264 54.000 -0.402 0.000 0.966 318 D CB 1.765 42.384 40.800 -0.302 0.000 1.324 318 D HN -0.030 nan 8.370 nan 0.000 0.549 319 V N 1.849 121.690 119.914 -0.121 0.000 3.444 319 V HA 0.030 4.149 4.120 -0.002 0.000 0.271 319 V C 0.778 176.867 176.094 -0.009 0.000 1.188 319 V CA 1.367 63.645 62.300 -0.038 0.000 1.168 319 V CB -1.097 30.704 31.823 -0.037 0.000 0.810 319 V HN 0.511 nan 8.190 nan 0.000 0.500 320 N N -0.324 118.365 118.700 -0.018 0.000 2.338 320 N HA 0.281 5.020 4.740 -0.002 0.000 0.251 320 N C -0.263 175.251 175.510 0.007 0.000 1.199 320 N CA -0.576 52.472 53.050 -0.003 0.000 0.879 320 N CB 0.336 38.816 38.487 -0.012 0.000 1.159 320 N HN 0.484 nan 8.380 nan 0.000 0.514 321 I N 1.034 121.619 120.570 0.024 0.000 2.638 321 I HA 0.197 4.366 4.170 -0.002 0.000 0.286 321 I C 1.350 177.485 176.117 0.030 0.000 1.088 321 I CA -0.140 61.179 61.300 0.031 0.000 1.397 321 I CB 1.138 39.175 38.000 0.062 0.000 1.414 321 I HN 0.368 nan 8.210 nan 0.000 0.566 322 T N 2.639 117.207 114.554 0.023 0.000 3.067 322 T HA 0.247 4.596 4.350 -0.002 0.000 0.257 322 T C 0.566 175.280 174.700 0.023 0.000 1.105 322 T CA 0.302 62.416 62.100 0.022 0.000 1.104 322 T CB -0.102 68.775 68.868 0.014 0.000 0.925 322 T HN 0.393 nan 8.240 nan 0.000 0.498 323 K N 2.270 122.683 120.400 0.022 0.000 2.371 323 K HA 0.491 4.810 4.320 -0.002 0.000 0.251 323 K C -2.945 173.664 176.600 0.014 0.000 0.934 323 K CA -2.814 53.484 56.287 0.017 0.000 0.798 323 K CB 1.754 34.259 32.500 0.008 0.000 1.204 323 K HN 0.041 nan 8.250 nan 0.000 0.427 324 P HA 0.089 nan 4.420 nan 0.000 0.268 324 P C -1.008 176.264 177.300 -0.046 0.000 1.208 324 P CA -0.247 62.857 63.100 0.007 0.000 0.777 324 P CB 0.633 32.359 31.700 0.043 0.000 0.875 325 A N 1.776 124.526 122.820 -0.118 0.000 2.356 325 A HA 0.514 4.833 4.320 -0.002 0.000 0.310 325 A C -0.137 177.355 177.584 -0.153 0.000 1.075 325 A CA -0.560 51.389 52.037 -0.147 0.000 0.746 325 A CB 1.035 19.899 19.000 -0.227 0.000 1.221 325 A HN 0.405 nan 8.150 nan 0.000 0.443 326 S N 0.691 116.316 115.700 -0.124 0.000 2.513 326 S HA 0.564 5.033 4.470 -0.002 0.000 0.276 326 S C 0.489 174.960 174.600 -0.215 0.000 1.254 326 S CA -0.144 57.960 58.200 -0.159 0.000 1.053 326 S CB 0.682 63.771 63.200 -0.185 0.000 0.958 326 S HN 1.362 nan 8.310 nan 0.000 0.491 327 V N 1.151 120.954 119.914 -0.185 0.000 3.165 327 V HA 0.821 4.939 4.120 -0.002 0.000 0.307 327 V C -1.320 174.440 176.094 -0.555 0.000 1.281 327 V CA -0.938 61.227 62.300 -0.225 0.000 1.056 327 V CB 0.793 32.760 31.823 0.241 0.000 1.178 327 V HN 0.589 nan 8.190 nan 0.000 0.475 328 F N -0.490 119.337 119.950 -0.205 0.000 2.577 328 F HA 0.858 5.384 4.527 -0.002 0.000 0.318 328 F C -0.127 175.357 175.800 -0.527 0.000 1.065 328 F CA -0.765 56.972 58.000 -0.438 0.000 0.929 328 F CB 2.081 40.588 39.000 -0.822 0.000 1.237 328 F HN 0.525 nan 8.300 nan 0.000 0.468 329 V N 2.870 122.650 119.914 -0.223 0.000 2.914 329 V HA 0.852 4.970 4.120 -0.002 0.000 0.314 329 V C -1.624 174.328 176.094 -0.236 0.000 1.084 329 V CA -0.203 61.789 62.300 -0.513 0.000 0.963 329 V CB 1.997 33.279 31.823 -0.902 0.000 1.025 329 V HN 0.935 nan 8.190 nan 0.000 0.432 330 Q N 4.542 124.205 119.800 -0.228 0.000 2.647 330 Q HA 0.537 4.876 4.340 -0.002 0.000 0.283 330 Q C -2.108 173.831 176.000 -0.100 0.000 0.943 330 Q CA -0.985 54.764 55.803 -0.089 0.000 0.813 330 Q CB 1.841 30.606 28.738 0.045 0.000 1.477 330 Q HN 0.692 nan 8.270 nan 0.000 0.393 331 L N 0.979 122.166 121.223 -0.060 0.000 2.439 331 L HA 0.707 5.045 4.340 -0.002 0.000 0.259 331 L C -0.032 176.841 176.870 0.004 0.000 1.129 331 L CA -0.752 54.067 54.840 -0.035 0.000 0.803 331 L CB 1.143 43.183 42.059 -0.032 0.000 1.161 331 L HN 0.750 nan 8.230 nan 0.000 0.462 332 R N 0.790 121.311 120.500 0.035 0.000 2.522 332 R HA 0.335 4.674 4.340 -0.002 0.000 0.273 332 R C -1.300 175.025 176.300 0.041 0.000 1.133 332 R CA -0.701 55.423 56.100 0.040 0.000 0.969 332 R CB 1.489 31.831 30.300 0.070 0.000 1.235 332 R HN 0.593 nan 8.270 nan 0.000 0.433 333 R N 3.000 123.511 120.500 0.019 0.000 2.441 333 R HA 0.163 4.502 4.340 -0.002 0.000 0.284 333 R C 0.563 176.867 176.300 0.006 0.000 1.070 333 R CA -0.292 55.814 56.100 0.011 0.000 1.047 333 R CB 1.117 31.415 30.300 -0.002 0.000 1.016 333 R HN 0.572 nan 8.270 nan 0.000 0.477 334 K N 0.788 121.187 120.400 -0.002 0.000 2.062 334 K HA -0.120 4.199 4.320 -0.002 0.000 0.205 334 K C 2.153 178.740 176.600 -0.021 0.000 1.051 334 K CA 1.666 57.942 56.287 -0.018 0.000 0.941 334 K CB 0.019 32.498 32.500 -0.035 0.000 0.719 334 K HN 0.627 nan 8.250 nan 0.000 0.440 335 S N 1.801 117.489 115.700 -0.019 0.000 2.387 335 S HA -0.184 4.285 4.470 -0.002 0.000 0.230 335 S C 1.393 175.983 174.600 -0.018 0.000 1.035 335 S CA 1.839 60.027 58.200 -0.020 0.000 1.014 335 S CB -0.255 62.934 63.200 -0.018 0.000 0.836 335 S HN 0.445 nan 8.310 nan 0.000 0.466 336 D N -0.022 120.369 120.400 -0.015 0.000 2.525 336 D HA 0.152 4.790 4.640 -0.002 0.000 0.231 336 D C 0.800 177.092 176.300 -0.014 0.000 1.216 336 D CA -0.081 53.910 54.000 -0.015 0.000 0.813 336 D CB -0.610 40.182 40.800 -0.014 0.000 1.108 336 D HN 0.433 nan 8.370 nan 0.000 0.524 337 L N 0.059 121.275 121.223 -0.012 0.000 4.232 337 L HA -0.188 4.151 4.340 -0.002 0.000 0.415 337 L C -0.548 176.315 176.870 -0.012 0.000 1.168 337 L CA 0.701 55.536 54.840 -0.009 0.000 0.966 337 L CB -1.297 40.754 42.059 -0.015 0.000 2.052 337 L HN 0.076 nan 8.230 nan 0.000 0.887 338 E N 0.972 121.165 120.200 -0.011 0.000 2.366 338 E HA 0.491 4.839 4.350 -0.002 0.000 0.266 338 E C 0.708 177.302 176.600 -0.010 0.000 1.051 338 E CA 0.414 56.806 56.400 -0.014 0.000 0.884 338 E CB 1.031 30.723 29.700 -0.012 0.000 1.006 338 E HN 0.300 nan 8.360 nan 0.000 0.417 339 T N -2.046 112.498 114.554 -0.015 0.000 2.930 339 T HA 0.609 4.958 4.350 -0.002 0.000 0.290 339 T C 0.354 175.048 174.700 -0.010 0.000 1.052 339 T CA -0.882 61.211 62.100 -0.011 0.000 1.017 339 T CB 1.279 70.136 68.868 -0.019 0.000 1.137 339 T HN 0.334 nan 8.240 nan 0.000 0.511 340 S N 0.518 116.214 115.700 -0.007 0.000 2.686 340 S HA 0.383 4.852 4.470 -0.002 0.000 0.270 340 S C 0.089 174.684 174.600 -0.008 0.000 1.194 340 S CA -0.964 57.232 58.200 -0.006 0.000 0.990 340 S CB 0.172 63.368 63.200 -0.007 0.000 1.029 340 S HN 0.966 nan 8.310 nan 0.000 0.560 341 E N 0.022 120.217 120.200 -0.009 0.000 2.376 341 E HA 0.228 4.577 4.350 -0.002 0.000 0.266 341 E C -2.746 173.841 176.600 -0.021 0.000 1.009 341 E CA -2.061 54.328 56.400 -0.019 0.000 0.902 341 E CB -1.024 28.666 29.700 -0.015 0.000 0.972 341 E HN 0.290 nan 8.360 nan 0.000 0.439 342 P HA -0.028 nan 4.420 nan 0.000 0.256 342 P C -0.525 176.758 177.300 -0.029 0.000 1.173 342 P CA 0.666 63.703 63.100 -0.104 0.000 0.768 342 P CB 0.195 31.669 31.700 -0.377 0.000 0.758 343 K N 5.568 126.026 120.400 0.097 0.000 2.274 343 K HA 0.438 4.757 4.320 -0.002 0.000 0.262 343 K C -2.645 174.134 176.600 0.297 0.000 0.961 343 K CA -2.586 53.802 56.287 0.168 0.000 0.833 343 K CB 1.049 33.596 32.500 0.079 0.000 1.102 343 K HN 0.156 nan 8.250 nan 0.000 0.436 344 P HA 0.012 nan 4.420 nan 0.000 0.268 344 P C -1.419 175.945 177.300 0.107 0.000 1.204 344 P CA 0.165 63.338 63.100 0.122 0.000 0.768 344 P CB 0.240 31.992 31.700 0.085 0.000 0.842 345 F N 3.918 123.789 119.950 -0.132 0.000 2.581 345 F HA 0.492 5.018 4.527 -0.002 0.000 0.311 345 F C -1.774 173.930 175.800 -0.161 0.000 1.113 345 F CA -1.042 56.893 58.000 -0.109 0.000 0.935 345 F CB 1.406 40.367 39.000 -0.065 0.000 1.232 345 F HN 0.053 nan 8.300 nan 0.000 0.445 346 L N 6.971 127.807 121.223 -0.644 0.000 2.298 346 L HA 0.435 4.773 4.340 -0.002 0.000 0.284 346 L C -1.722 174.859 176.870 -0.482 0.000 1.013 346 L CA -0.486 54.121 54.840 -0.387 0.000 0.824 346 L CB 0.888 42.798 42.059 -0.249 0.000 1.221 346 L HN 0.665 nan 8.230 nan 0.000 0.418 347 Y N 5.568 125.725 120.300 -0.239 0.000 2.350 347 Y HA 0.366 4.915 4.550 -0.002 0.000 0.340 347 Y C -0.022 175.688 175.900 -0.316 0.000 1.006 347 Y CA -0.121 57.779 58.100 -0.334 0.000 1.166 347 Y CB 0.893 39.034 38.460 -0.532 0.000 1.168 347 Y HN 0.494 nan 8.280 nan 0.000 0.502 348 Y N 3.964 124.266 120.300 0.004 0.000 2.528 348 Y HA 0.769 5.318 4.550 -0.002 0.000 0.335 348 Y C -2.874 173.034 175.900 0.014 0.000 1.093 348 Y CA -4.022 54.063 58.100 -0.025 0.000 1.134 348 Y CB 0.347 38.773 38.460 -0.056 0.000 1.253 348 Y HN 0.312 nan 8.280 nan 0.000 0.478 349 P HA 0.083 nan 4.420 nan 0.000 0.275 349 P C -1.058 176.356 177.300 0.190 0.000 1.270 349 P CA -0.243 62.937 63.100 0.132 0.000 0.791 349 P CB 1.081 32.834 31.700 0.089 0.000 1.089 350 E N 0.264 120.533 120.200 0.116 0.000 2.593 350 E HA 0.175 4.524 4.350 -0.002 0.000 0.232 350 E C 0.735 177.376 176.600 0.067 0.000 1.026 350 E CA -0.435 56.033 56.400 0.112 0.000 0.772 350 E CB -0.139 29.616 29.700 0.093 0.000 1.310 350 E HN 0.181 nan 8.360 nan 0.000 0.413 351 I N 1.587 122.191 120.570 0.057 0.000 2.800 351 I HA -0.041 4.128 4.170 -0.002 0.000 0.266 351 I C 0.912 177.045 176.117 0.027 0.000 1.249 351 I CA 0.929 62.249 61.300 0.032 0.000 1.458 351 I CB -0.463 37.548 38.000 0.019 0.000 1.093 351 I HN 0.108 nan 8.210 nan 0.000 0.466 352 K N 1.204 121.625 120.400 0.034 0.000 2.753 352 K HA 0.405 4.724 4.320 -0.002 0.000 0.185 352 K C -1.507 175.114 176.600 0.034 0.000 1.071 352 K CA -0.281 56.023 56.287 0.028 0.000 0.999 352 K CB 0.124 32.638 32.500 0.023 0.000 1.244 352 K HN 0.178 nan 8.250 nan 0.000 0.594 353 D N 2.940 123.359 120.400 0.031 0.000 2.365 353 D HA 0.321 4.959 4.640 -0.002 0.000 0.235 353 D C -1.297 175.017 176.300 0.022 0.000 1.368 353 D CA -0.181 53.838 54.000 0.031 0.000 1.001 353 D CB 0.256 41.078 40.800 0.038 0.000 1.364 353 D HN 0.279 nan 8.370 nan 0.000 0.577 354 K N 2.156 122.567 120.400 0.019 0.000 7.045 354 K HA -0.125 4.194 4.320 -0.002 0.000 0.677 354 K C -0.421 176.186 176.600 0.012 0.000 2.569 354 K CA 0.262 56.557 56.287 0.015 0.000 1.902 354 K CB -0.563 31.945 32.500 0.013 0.000 2.333 354 K HN 0.759 nan 8.250 nan 0.000 0.297 355 E N 1.206 121.412 120.200 0.010 0.000 4.395 355 E HA -0.241 4.108 4.350 -0.002 0.000 0.190 355 E C 0.561 177.166 176.600 0.008 0.000 1.926 355 E CA 1.828 58.233 56.400 0.008 0.000 1.001 355 E CB -0.415 29.290 29.700 0.007 0.000 1.026 355 E HN 0.671 nan 8.360 nan 0.000 0.337 356 E N -0.494 119.711 120.200 0.007 0.000 4.540 356 E HA -0.335 4.013 4.350 -0.002 0.000 0.175 356 E C 0.238 176.843 176.600 0.008 0.000 1.236 356 E CA 3.338 59.742 56.400 0.007 0.000 2.396 356 E CB -1.451 28.253 29.700 0.006 0.000 1.797 356 E HN 1.569 nan 8.360 nan 0.000 0.437 357 V N 0.000 119.920 119.914 0.009 0.000 2.409 357 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 357 V CA 0.000 nan 62.300 nan 0.000 1.235 357 V CB 0.000 nan 31.823 nan 0.000 1.184 357 V HN 0.000 nan 8.190 nan 0.000 0.556