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 2kin_1_B DATA FIRST_RESID 252 DATA SEQUENCE AKNINKSLSA LGNVISALAE GTKTHVPYRD SKMTRILQDS LDGNCRTTIV DATA SEQUENCE ICCSPSVFNE AETKSTLMFG QRAKTIKNTV SVNLELTAEE WKKKYEKEKE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 252 A C 0.000 177.577 177.584 -0.012 0.000 1.274 252 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 252 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 253 K N 1.676 122.069 120.400 -0.012 0.000 2.090 253 K HA 0.458 4.778 4.320 0.001 0.000 0.249 253 K C -0.564 176.025 176.600 -0.018 0.000 0.995 253 K CA -0.429 55.851 56.287 -0.012 0.000 0.914 253 K CB 0.560 33.054 32.500 -0.010 0.000 1.057 253 K HN 0.517 nan 8.250 nan 0.000 0.462 254 N N 2.539 121.227 118.700 -0.020 0.000 2.518 254 N HA 0.034 4.775 4.740 0.001 0.000 0.266 254 N C 1.075 176.570 175.510 -0.026 0.000 1.196 254 N CA 0.066 53.098 53.050 -0.029 0.000 0.947 254 N CB 0.680 39.145 38.487 -0.037 0.000 1.098 254 N HN 0.568 nan 8.380 nan 0.000 0.450 255 I N 1.008 121.560 120.570 -0.029 0.000 2.151 255 I HA -0.243 3.927 4.170 0.001 0.000 0.243 255 I C 0.829 176.933 176.117 -0.022 0.000 1.080 255 I CA 1.136 62.422 61.300 -0.023 0.000 1.339 255 I CB -0.144 37.842 38.000 -0.024 0.000 1.039 255 I HN 0.392 nan 8.210 nan 0.000 0.409 256 N N 1.881 120.564 118.700 -0.027 0.000 2.430 256 N HA 0.012 4.752 4.740 0.001 0.000 0.265 256 N C 0.922 176.419 175.510 -0.021 0.000 1.100 256 N CA -0.019 53.016 53.050 -0.025 0.000 0.961 256 N CB 1.606 40.074 38.487 -0.032 0.000 1.075 256 N HN 0.235 nan 8.380 nan 0.000 0.478 257 K N 1.020 121.412 120.400 -0.014 0.000 2.211 257 K HA -0.096 4.225 4.320 0.001 0.000 0.203 257 K C 1.497 178.092 176.600 -0.007 0.000 1.050 257 K CA 1.480 57.761 56.287 -0.010 0.000 0.945 257 K CB -0.082 32.414 32.500 -0.006 0.000 0.732 257 K HN 0.370 nan 8.250 nan 0.000 0.451 258 S N 0.490 116.186 115.700 -0.007 0.000 2.474 258 S HA 0.003 4.473 4.470 0.001 0.000 0.235 258 S C 1.738 176.331 174.600 -0.011 0.000 0.997 258 S CA 0.506 58.705 58.200 -0.001 0.000 0.949 258 S CB -0.271 62.929 63.200 0.001 0.000 0.766 258 S HN 0.225 nan 8.310 nan 0.000 0.517 259 L N 2.014 123.219 121.223 -0.030 0.000 2.249 259 L HA 0.085 4.425 4.340 0.001 0.000 0.207 259 L C 2.615 179.463 176.870 -0.037 0.000 1.090 259 L CA 1.441 56.246 54.840 -0.058 0.000 0.802 259 L CB -1.377 40.629 42.059 -0.088 0.000 0.947 259 L HN 0.500 nan 8.230 nan 0.000 0.453 260 S N 0.238 115.926 115.700 -0.019 0.000 2.387 260 S HA -0.070 4.400 4.470 0.001 0.000 0.226 260 S C 2.180 176.786 174.600 0.010 0.000 1.026 260 S CA 0.826 59.023 58.200 -0.004 0.000 0.972 260 S CB -0.322 62.875 63.200 -0.004 0.000 0.814 260 S HN 0.354 nan 8.310 nan 0.000 0.477 261 A N 2.024 124.848 122.820 0.007 0.000 1.877 261 A HA 0.035 4.355 4.320 0.001 0.000 0.216 261 A C 2.194 179.796 177.584 0.030 0.000 1.186 261 A CA 1.520 53.563 52.037 0.010 0.000 0.620 261 A CB -0.836 18.172 19.000 0.013 0.000 0.822 261 A HN 0.433 nan 8.150 nan 0.000 0.443 262 L N 0.032 121.285 121.223 0.051 0.000 2.056 262 L HA 0.007 4.347 4.340 0.001 0.000 0.207 262 L C 2.412 179.400 176.870 0.197 0.000 1.078 262 L CA 2.277 57.186 54.840 0.115 0.000 0.749 262 L CB -1.006 41.104 42.059 0.085 0.000 0.901 262 L HN 0.304 nan 8.230 nan 0.000 0.433 263 G N -0.878 108.012 108.800 0.150 0.000 2.422 263 G HA2 -0.286 3.674 3.960 0.001 0.000 0.218 263 G HA3 -0.286 3.674 3.960 0.001 0.000 0.218 263 G C 1.412 176.387 174.900 0.125 0.000 1.146 263 G CA 0.763 46.004 45.100 0.234 0.000 0.769 263 G HN 0.445 nan 8.290 nan 0.000 0.547 264 N N 0.508 119.242 118.700 0.056 0.000 2.104 264 N HA -0.107 4.633 4.740 0.001 0.000 0.190 264 N C 2.308 177.801 175.510 -0.027 0.000 1.024 264 N CA 1.137 54.191 53.050 0.007 0.000 0.853 264 N CB -0.570 37.909 38.487 -0.014 0.000 1.008 264 N HN 0.208 nan 8.380 nan 0.000 0.424 265 V N 1.156 121.049 119.914 -0.035 0.000 2.295 265 V HA -0.174 3.947 4.120 0.001 0.000 0.246 265 V C 2.164 178.238 176.094 -0.034 0.000 1.049 265 V CA 1.113 63.353 62.300 -0.100 0.000 1.024 265 V CB -0.352 31.428 31.823 -0.073 0.000 0.648 265 V HN 0.110 nan 8.190 nan 0.000 0.447 266 I N -0.021 120.562 120.570 0.022 0.000 2.252 266 I HA -0.167 4.003 4.170 0.001 0.000 0.245 266 I C 2.619 178.693 176.117 -0.071 0.000 1.102 266 I CA 1.376 62.639 61.300 -0.061 0.000 1.385 266 I CB -0.843 37.022 38.000 -0.225 0.000 1.064 266 I HN 0.160 nan 8.210 nan 0.000 0.414 267 S N 0.417 116.096 115.700 -0.035 0.000 2.353 267 S HA -0.235 4.236 4.470 0.001 0.000 0.222 267 S C 2.279 176.858 174.600 -0.036 0.000 1.035 267 S CA 1.516 59.697 58.200 -0.032 0.000 1.025 267 S CB -0.644 62.552 63.200 -0.007 0.000 0.902 267 S HN 0.548 nan 8.310 nan 0.000 0.440 268 A N 1.321 124.117 122.820 -0.039 0.000 1.892 268 A HA -0.105 4.216 4.320 0.001 0.000 0.218 268 A C 2.142 179.707 177.584 -0.032 0.000 1.188 268 A CA 1.514 53.526 52.037 -0.042 0.000 0.631 268 A CB -0.868 18.091 19.000 -0.067 0.000 0.822 268 A HN 0.479 nan 8.150 nan 0.000 0.447 269 L N -1.044 120.161 121.223 -0.030 0.000 2.093 269 L HA -0.157 4.183 4.340 0.001 0.000 0.208 269 L C 3.023 179.881 176.870 -0.020 0.000 1.085 269 L CA 0.954 55.789 54.840 -0.008 0.000 0.755 269 L CB -0.482 41.586 42.059 0.016 0.000 0.904 269 L HN 0.443 nan 8.230 nan 0.000 0.435 270 A N -0.528 122.268 122.820 -0.040 0.000 1.968 270 A HA -0.173 4.147 4.320 0.001 0.000 0.217 270 A C 2.209 179.775 177.584 -0.031 0.000 1.169 270 A CA 1.210 53.220 52.037 -0.046 0.000 0.638 270 A CB -0.303 18.656 19.000 -0.068 0.000 0.812 270 A HN 0.389 nan 8.150 nan 0.000 0.446 271 E N -1.703 118.481 120.200 -0.027 0.000 2.150 271 E HA 0.066 4.416 4.350 0.001 0.000 0.193 271 E C 1.300 177.891 176.600 -0.015 0.000 0.985 271 E CA 0.655 57.043 56.400 -0.020 0.000 0.814 271 E CB -0.107 29.580 29.700 -0.020 0.000 0.752 271 E HN 0.749 nan 8.360 nan 0.000 0.466 272 G N 0.545 109.339 108.800 -0.011 0.000 2.163 272 G HA2 -0.296 3.664 3.960 0.001 0.000 0.213 272 G HA3 -0.296 3.664 3.960 0.001 0.000 0.213 272 G C 1.005 175.905 174.900 -0.001 0.000 0.991 272 G CA 0.806 45.903 45.100 -0.004 0.000 0.653 272 G HN 0.382 nan 8.290 nan 0.000 0.518 273 T N 0.774 115.325 114.554 -0.005 0.000 2.821 273 T HA -0.027 4.324 4.350 0.001 0.000 0.267 273 T C 1.560 176.266 174.700 0.010 0.000 1.046 273 T CA 1.788 63.884 62.100 -0.006 0.000 1.139 273 T CB -0.551 68.306 68.868 -0.018 0.000 0.871 273 T HN 0.977 nan 8.240 nan 0.000 0.454 274 K N 2.001 122.415 120.400 0.024 0.000 4.007 274 K HA -0.139 4.181 4.320 0.001 0.000 0.273 274 K C -0.565 176.082 176.600 0.079 0.000 0.767 274 K CA 0.526 56.849 56.287 0.060 0.000 0.596 274 K CB -2.248 30.297 32.500 0.076 0.000 1.875 274 K HN 0.391 nan 8.250 nan 0.000 0.423 275 T N 0.589 115.193 114.554 0.083 0.000 3.293 275 T HA 0.235 4.585 4.350 0.001 0.000 0.320 275 T C -0.807 174.024 174.700 0.219 0.000 0.995 275 T CA -0.752 61.440 62.100 0.153 0.000 1.041 275 T CB 0.671 69.579 68.868 0.066 0.000 1.058 275 T HN 0.519 nan 8.240 nan 0.000 0.453 276 H N -0.606 118.465 119.070 0.002 0.000 2.899 276 H HA -0.121 4.435 4.556 0.001 0.000 0.282 276 H C 0.347 175.630 175.328 -0.075 0.000 1.198 276 H CA 0.253 56.290 56.048 -0.019 0.000 1.140 276 H CB -2.427 27.326 29.762 -0.016 0.000 1.317 276 H HN 0.387 nan 8.280 nan 0.000 0.375 277 V N 2.679 122.581 119.914 -0.020 0.000 2.557 277 V HA 0.024 4.144 4.120 0.001 0.000 0.301 277 V C -1.018 174.836 176.094 -0.401 0.000 1.026 277 V CA -0.018 62.127 62.300 -0.259 0.000 1.137 277 V CB 0.887 32.458 31.823 -0.421 0.000 0.917 277 V HN 0.210 nan 8.190 nan 0.000 0.484 278 P HA 0.131 nan 4.420 nan 0.000 0.218 278 P C 0.156 177.338 177.300 -0.196 0.000 1.793 278 P CA -0.153 62.829 63.100 -0.197 0.000 0.941 278 P CB -0.093 31.547 31.700 -0.100 0.000 1.919 279 Y N 0.405 120.714 120.300 0.015 0.000 2.274 279 Y HA -0.084 4.467 4.550 0.001 0.000 0.290 279 Y C 2.528 178.432 175.900 0.006 0.000 1.145 279 Y CA 1.064 59.172 58.100 0.013 0.000 1.203 279 Y CB -0.679 37.787 38.460 0.009 0.000 0.984 279 Y HN 0.081 nan 8.280 nan 0.000 0.533 280 R N 0.409 120.995 120.500 0.144 0.000 2.316 280 R HA -0.107 4.233 4.340 0.001 0.000 0.202 280 R C 0.722 177.048 176.300 0.043 0.000 1.029 280 R CA 0.807 56.955 56.100 0.079 0.000 1.018 280 R CB -0.255 30.075 30.300 0.049 0.000 0.888 280 R HN 0.396 nan 8.270 nan 0.000 0.471 281 D N 0.207 120.625 120.400 0.030 0.000 2.263 281 D HA -0.072 4.568 4.640 0.001 0.000 0.208 281 D C 0.613 176.926 176.300 0.023 0.000 0.971 281 D CA 0.953 54.962 54.000 0.016 0.000 0.867 281 D CB 0.185 40.987 40.800 0.003 0.000 0.929 281 D HN 0.175 nan 8.370 nan 0.000 0.492 282 S N -1.877 113.846 115.700 0.038 0.000 2.550 282 S HA 0.345 4.816 4.470 0.001 0.000 0.270 282 S C 0.449 175.073 174.600 0.040 0.000 1.145 282 S CA -0.959 57.261 58.200 0.032 0.000 0.852 282 S CB 2.295 65.511 63.200 0.027 0.000 1.119 282 S HN -0.208 nan 8.310 nan 0.000 0.465 283 K N 0.327 120.743 120.400 0.028 0.000 2.063 283 K HA -0.136 4.185 4.320 0.001 0.000 0.208 283 K C 1.929 178.548 176.600 0.031 0.000 1.048 283 K CA 1.890 58.193 56.287 0.026 0.000 0.928 283 K CB -0.377 32.132 32.500 0.015 0.000 0.713 283 K HN 0.638 nan 8.250 nan 0.000 0.442 284 M N 0.921 120.539 119.600 0.030 0.000 2.080 284 M HA -0.174 4.306 4.480 0.001 0.000 0.260 284 M C 2.081 178.415 176.300 0.057 0.000 1.068 284 M CA 2.110 57.430 55.300 0.033 0.000 1.109 284 M CB -0.473 32.142 32.600 0.025 0.000 1.342 284 M HN 0.260 nan 8.290 nan 0.000 0.405 285 T N -2.644 111.957 114.554 0.080 0.000 2.951 285 T HA -0.051 4.299 4.350 0.001 0.000 0.268 285 T C 1.986 176.780 174.700 0.156 0.000 1.073 285 T CA 1.133 63.318 62.100 0.141 0.000 1.134 285 T CB -0.448 68.517 68.868 0.162 0.000 0.884 285 T HN 0.401 nan 8.240 nan 0.000 0.479 286 R N 0.478 121.041 120.500 0.104 0.000 2.081 286 R HA 0.176 4.516 4.340 0.001 0.000 0.235 286 R C 2.366 178.669 176.300 0.005 0.000 1.131 286 R CA 1.396 57.530 56.100 0.056 0.000 0.960 286 R CB -0.526 29.798 30.300 0.040 0.000 0.856 286 R HN 0.420 nan 8.270 nan 0.000 0.436 287 I N 0.240 120.821 120.570 0.017 0.000 2.315 287 I HA -0.230 3.941 4.170 0.001 0.000 0.248 287 I C 1.533 177.649 176.117 -0.000 0.000 1.117 287 I CA 1.045 62.346 61.300 0.002 0.000 1.404 287 I CB 0.068 38.074 38.000 0.009 0.000 1.071 287 I HN 0.156 nan 8.210 nan 0.000 0.419 288 L N 0.262 121.500 121.223 0.025 0.000 2.599 288 L HA -0.054 4.287 4.340 0.001 0.000 0.230 288 L C 2.258 179.125 176.870 -0.005 0.000 1.141 288 L CA 0.232 55.090 54.840 0.031 0.000 0.877 288 L CB -0.346 41.759 42.059 0.077 0.000 1.009 288 L HN 0.347 nan 8.230 nan 0.000 0.447 289 Q N 0.766 120.509 119.800 -0.094 0.000 2.061 289 Q HA -0.303 4.038 4.340 0.001 0.000 0.204 289 Q C 1.695 177.545 176.000 -0.251 0.000 0.984 289 Q CA 2.470 58.068 55.803 -0.341 0.000 0.846 289 Q CB 0.084 28.485 28.738 -0.562 0.000 0.902 289 Q HN 0.475 nan 8.270 nan 0.000 0.421 290 D N -0.921 119.389 120.400 -0.150 0.000 2.144 290 D HA -0.108 4.532 4.640 0.001 0.000 0.199 290 D C 1.742 178.014 176.300 -0.048 0.000 0.984 290 D CA 1.522 55.466 54.000 -0.094 0.000 0.834 290 D CB -0.005 40.755 40.800 -0.067 0.000 0.955 290 D HN 0.188 nan 8.370 nan 0.000 0.465 291 S N -0.613 115.073 115.700 -0.024 0.000 2.399 291 S HA -0.060 4.410 4.470 0.001 0.000 0.231 291 S C 1.844 176.454 174.600 0.017 0.000 1.022 291 S CA 0.638 58.840 58.200 0.003 0.000 0.983 291 S CB -0.097 63.117 63.200 0.022 0.000 0.803 291 S HN 0.346 nan 8.310 nan 0.000 0.480 292 L N -0.064 121.175 121.223 0.026 0.000 2.513 292 L HA 0.265 4.606 4.340 0.001 0.000 0.222 292 L C 1.105 178.012 176.870 0.062 0.000 1.096 292 L CA 0.570 55.449 54.840 0.065 0.000 0.857 292 L CB 0.202 42.348 42.059 0.145 0.000 1.026 292 L HN 0.168 nan 8.230 nan 0.000 0.469 293 D N -1.027 119.381 120.400 0.013 0.000 2.619 293 D HA 0.134 4.774 4.640 0.001 0.000 0.300 293 D C 0.447 176.733 176.300 -0.024 0.000 1.502 293 D CA 0.239 54.251 54.000 0.021 0.000 0.865 293 D CB 0.561 41.406 40.800 0.075 0.000 1.343 293 D HN 0.084 nan 8.370 nan 0.000 0.447 294 G N -0.310 108.466 108.800 -0.040 0.000 3.008 294 G HA2 0.211 4.172 3.960 0.001 0.000 0.181 294 G HA3 0.211 4.172 3.960 0.001 0.000 0.181 294 G C -0.468 174.420 174.900 -0.019 0.000 1.309 294 G CA -0.772 44.304 45.100 -0.040 0.000 1.009 294 G HN 0.149 nan 8.290 nan 0.000 0.584 295 N N -0.615 118.074 118.700 -0.018 0.000 3.188 295 N HA 0.336 5.077 4.740 0.001 0.000 0.279 295 N C -1.272 174.235 175.510 -0.006 0.000 1.213 295 N CA -0.319 52.726 53.050 -0.008 0.000 1.138 295 N CB 0.044 38.528 38.487 -0.006 0.000 1.417 295 N HN 0.382 nan 8.380 nan 0.000 0.526 296 C N 2.214 121.511 119.300 -0.004 0.000 2.985 296 C HA 0.395 4.856 4.460 0.001 0.000 0.332 296 C C -0.858 174.134 174.990 0.004 0.000 1.164 296 C CA -0.869 58.149 59.018 -0.001 0.000 1.347 296 C CB 1.266 29.003 27.740 -0.004 0.000 1.764 296 C HN 0.580 nan 8.230 nan 0.000 0.489 297 R N 3.702 124.205 120.500 0.005 0.000 2.205 297 R HA 0.473 4.814 4.340 0.001 0.000 0.342 297 R C -0.393 175.913 176.300 0.010 0.000 1.058 297 R CA 0.018 56.123 56.100 0.007 0.000 0.904 297 R CB 1.228 31.532 30.300 0.007 0.000 1.089 297 R HN 0.730 nan 8.270 nan 0.000 0.471 298 T N 1.611 116.172 114.554 0.012 0.000 2.855 298 T HA 0.358 4.709 4.350 0.001 0.000 0.281 298 T C -0.133 174.578 174.700 0.019 0.000 1.007 298 T CA -0.320 61.791 62.100 0.018 0.000 1.009 298 T CB 1.953 70.834 68.868 0.022 0.000 0.983 298 T HN 0.332 nan 8.240 nan 0.000 0.455 299 T N 3.079 117.648 114.554 0.026 0.000 2.881 299 T HA 0.579 4.929 4.350 0.001 0.000 0.290 299 T C -0.521 174.204 174.700 0.042 0.000 1.000 299 T CA -0.491 61.625 62.100 0.027 0.000 0.978 299 T CB 0.693 69.574 68.868 0.022 0.000 0.997 299 T HN 0.412 nan 8.240 nan 0.000 0.443 300 I N 2.840 123.441 120.570 0.051 0.000 2.378 300 I HA 0.441 4.611 4.170 0.001 0.000 0.291 300 I C -0.455 175.704 176.117 0.069 0.000 0.992 300 I CA -1.108 60.240 61.300 0.081 0.000 1.154 300 I CB 1.920 39.996 38.000 0.127 0.000 1.315 300 I HN 0.254 nan 8.210 nan 0.000 0.448 301 V N 7.193 127.145 119.914 0.062 0.000 2.318 301 V HA 0.320 4.441 4.120 0.001 0.000 0.271 301 V C 0.233 176.361 176.094 0.058 0.000 1.030 301 V CA -0.561 61.769 62.300 0.050 0.000 0.844 301 V CB 0.859 32.703 31.823 0.033 0.000 1.015 301 V HN 0.501 nan 8.190 nan 0.000 0.460 302 I N 1.897 122.509 120.570 0.069 0.000 2.395 302 I HA 0.552 4.723 4.170 0.001 0.000 0.289 302 I C -0.192 175.948 176.117 0.039 0.000 1.023 302 I CA -0.003 61.338 61.300 0.069 0.000 1.350 302 I CB 0.800 38.864 38.000 0.106 0.000 1.409 302 I HN 0.387 nan 8.210 nan 0.000 0.507 303 C N 5.452 124.764 119.300 0.021 0.000 2.351 303 C HA 0.709 5.169 4.460 0.001 0.000 0.326 303 C C 0.040 175.035 174.990 0.008 0.000 1.272 303 C CA -0.283 58.743 59.018 0.013 0.000 1.650 303 C CB 0.492 28.235 27.740 0.005 0.000 2.257 303 C HN 0.928 nan 8.230 nan 0.000 0.505 304 C N 1.726 121.032 119.300 0.011 0.000 2.797 304 C HA 0.672 5.133 4.460 0.001 0.000 0.306 304 C C 0.350 175.346 174.990 0.011 0.000 1.207 304 C CA -0.502 58.520 59.018 0.008 0.000 1.507 304 C CB 1.668 29.415 27.740 0.012 0.000 2.028 304 C HN 0.923 nan 8.230 nan 0.000 0.475 305 S N 2.398 118.104 115.700 0.010 0.000 2.565 305 S HA 0.404 4.875 4.470 0.001 0.000 0.276 305 S C -1.287 173.326 174.600 0.021 0.000 1.326 305 S CA -0.562 57.650 58.200 0.020 0.000 1.045 305 S CB 0.776 63.991 63.200 0.024 0.000 0.918 305 S HN 0.735 nan 8.310 nan 0.000 0.505 306 P HA 0.174 nan 4.420 nan 0.000 0.262 306 P C 0.018 177.340 177.300 0.037 0.000 1.304 306 P CA -0.172 62.944 63.100 0.027 0.000 0.859 306 P CB 0.125 31.839 31.700 0.024 0.000 1.310 307 S N -0.075 115.657 115.700 0.053 0.000 2.580 307 S HA 0.128 4.599 4.470 0.001 0.000 0.274 307 S C 1.291 175.939 174.600 0.081 0.000 1.329 307 S CA -0.553 57.695 58.200 0.080 0.000 1.036 307 S CB 1.093 64.374 63.200 0.135 0.000 0.919 307 S HN -0.096 nan 8.310 nan 0.000 0.515 308 V N 6.008 125.977 119.914 0.091 0.000 2.626 308 V HA -0.032 4.089 4.120 0.001 0.000 0.252 308 V C 1.673 177.838 176.094 0.118 0.000 1.067 308 V CA 1.934 64.284 62.300 0.082 0.000 1.081 308 V CB -0.955 30.911 31.823 0.073 0.000 0.686 308 V HN 0.949 nan 8.190 nan 0.000 0.468 309 F N 1.699 121.650 119.950 0.002 0.000 2.216 309 F HA -0.091 4.436 4.527 0.001 0.000 0.300 309 F C 1.868 177.669 175.800 0.001 0.000 1.085 309 F CA 1.741 59.741 58.000 0.001 0.000 1.326 309 F CB -0.271 38.729 39.000 0.000 0.000 1.027 309 F HN 0.314 nan 8.300 nan 0.000 0.497 310 N N 0.415 119.041 118.700 -0.124 0.000 2.268 310 N HA -0.034 4.706 4.740 0.001 0.000 0.204 310 N C 1.582 177.022 175.510 -0.118 0.000 1.124 310 N CA 0.258 53.187 53.050 -0.202 0.000 0.838 310 N CB -0.130 38.310 38.487 -0.077 0.000 0.994 310 N HN 0.525 nan 8.380 nan 0.000 0.489 311 E N 1.296 121.451 120.200 -0.075 0.000 2.097 311 E HA -0.176 4.175 4.350 0.001 0.000 0.196 311 E C 1.681 178.253 176.600 -0.047 0.000 1.000 311 E CA 1.250 57.627 56.400 -0.039 0.000 0.804 311 E CB 0.164 29.855 29.700 -0.015 0.000 0.740 311 E HN 0.324 nan 8.360 nan 0.000 0.454 312 A N 0.886 123.666 122.820 -0.067 0.000 1.930 312 A HA -0.157 4.163 4.320 0.001 0.000 0.217 312 A C 1.998 179.550 177.584 -0.052 0.000 1.175 312 A CA 1.244 53.249 52.037 -0.054 0.000 0.627 312 A CB -0.310 18.654 19.000 -0.061 0.000 0.815 312 A HN 0.191 nan 8.150 nan 0.000 0.443 313 E N -0.415 119.740 120.200 -0.076 0.000 2.107 313 E HA -0.094 4.256 4.350 0.001 0.000 0.191 313 E C 2.117 178.693 176.600 -0.040 0.000 0.982 313 E CA 1.518 57.879 56.400 -0.064 0.000 0.809 313 E CB -0.717 28.931 29.700 -0.086 0.000 0.756 313 E HN 0.551 nan 8.360 nan 0.000 0.459 314 T N 1.519 116.051 114.554 -0.036 0.000 2.708 314 T HA -0.171 4.179 4.350 0.001 0.000 0.266 314 T C 1.882 176.582 174.700 0.000 0.000 1.037 314 T CA 1.731 63.823 62.100 -0.014 0.000 1.146 314 T CB -0.067 68.794 68.868 -0.011 0.000 0.865 314 T HN 0.182 nan 8.240 nan 0.000 0.435 315 K N 0.855 121.252 120.400 -0.004 0.000 2.097 315 K HA -0.071 4.249 4.320 0.001 0.000 0.205 315 K C 2.383 178.994 176.600 0.019 0.000 1.050 315 K CA 1.482 57.773 56.287 0.007 0.000 0.938 315 K CB -0.182 32.319 32.500 0.001 0.000 0.718 315 K HN 0.190 nan 8.250 nan 0.000 0.442 316 S N 0.490 116.196 115.700 0.011 0.000 2.382 316 S HA -0.102 4.368 4.470 0.001 0.000 0.228 316 S C 1.855 176.492 174.600 0.061 0.000 1.027 316 S CA 1.790 60.007 58.200 0.028 0.000 0.991 316 S CB -0.353 62.850 63.200 0.005 0.000 0.823 316 S HN 0.452 nan 8.310 nan 0.000 0.469 317 T N 2.871 117.448 114.554 0.037 0.000 2.821 317 T HA 0.064 4.414 4.350 0.001 0.000 0.267 317 T C 1.718 176.489 174.700 0.118 0.000 1.046 317 T CA 0.907 63.047 62.100 0.067 0.000 1.139 317 T CB -0.402 68.477 68.868 0.019 0.000 0.871 317 T HN 0.266 nan 8.240 nan 0.000 0.454 318 L N 0.210 121.477 121.223 0.073 0.000 2.141 318 L HA -0.040 4.300 4.340 0.001 0.000 0.209 318 L C 2.672 179.584 176.870 0.070 0.000 1.094 318 L CA 0.760 55.639 54.840 0.066 0.000 0.763 318 L CB -0.538 41.543 42.059 0.037 0.000 0.908 318 L HN 0.226 nan 8.230 nan 0.000 0.437 319 M N -1.069 118.576 119.600 0.075 0.000 2.200 319 M HA -0.170 4.311 4.480 0.001 0.000 0.265 319 M C 2.362 178.705 176.300 0.072 0.000 1.066 319 M CA 1.594 56.929 55.300 0.058 0.000 1.127 319 M CB -0.959 31.672 32.600 0.050 0.000 1.379 319 M HN 0.199 nan 8.290 nan 0.000 0.420 320 F N 1.007 120.955 119.950 -0.004 0.000 2.095 320 F HA -0.111 4.417 4.527 0.001 0.000 0.298 320 F C 2.175 177.975 175.800 0.001 0.000 1.104 320 F CA 1.936 59.935 58.000 -0.002 0.000 1.232 320 F CB -0.674 38.325 39.000 -0.002 0.000 0.987 320 F HN 0.174 nan 8.300 nan 0.000 0.475 321 G N -0.663 108.194 108.800 0.096 0.000 2.402 321 G HA2 -0.303 3.658 3.960 0.001 0.000 0.216 321 G HA3 -0.303 3.658 3.960 0.001 0.000 0.216 321 G C 1.512 176.365 174.900 -0.079 0.000 1.162 321 G CA 0.739 45.838 45.100 -0.002 0.000 0.777 321 G HN 0.497 nan 8.290 nan 0.000 0.539 322 Q N -0.020 119.754 119.800 -0.044 0.000 2.050 322 Q HA -0.072 4.268 4.340 0.001 0.000 0.202 322 Q C 2.716 178.665 176.000 -0.086 0.000 0.980 322 Q CA 1.103 56.878 55.803 -0.047 0.000 0.840 322 Q CB -0.115 28.611 28.738 -0.021 0.000 0.898 322 Q HN 0.425 nan 8.270 nan 0.000 0.424 323 R N -0.208 120.219 120.500 -0.122 0.000 2.073 323 R HA -0.124 4.217 4.340 0.001 0.000 0.234 323 R C 2.375 178.553 176.300 -0.203 0.000 1.134 323 R CA 1.196 57.206 56.100 -0.150 0.000 0.952 323 R CB -0.437 29.763 30.300 -0.167 0.000 0.850 323 R HN 0.332 nan 8.270 nan 0.000 0.433 324 A N 1.458 124.077 122.820 -0.335 0.000 1.908 324 A HA -0.221 4.100 4.320 0.001 0.000 0.218 324 A C 2.033 179.524 177.584 -0.154 0.000 1.181 324 A CA 1.512 53.364 52.037 -0.309 0.000 0.627 324 A CB -0.420 18.302 19.000 -0.465 0.000 0.818 324 A HN 0.228 nan 8.150 nan 0.000 0.445 325 K N -0.201 120.131 120.400 -0.114 0.000 2.360 325 K HA -0.140 4.181 4.320 0.001 0.000 0.201 325 K C 1.721 178.291 176.600 -0.050 0.000 1.046 325 K CA 1.689 57.939 56.287 -0.062 0.000 0.940 325 K CB -0.240 32.235 32.500 -0.042 0.000 0.748 325 K HN 0.687 nan 8.250 nan 0.000 0.465 326 T N -1.583 112.935 114.554 -0.059 0.000 3.113 326 T HA 0.144 4.495 4.350 0.001 0.000 0.256 326 T C 0.852 175.531 174.700 -0.035 0.000 1.131 326 T CA -0.153 61.922 62.100 -0.041 0.000 1.074 326 T CB -0.228 68.615 68.868 -0.042 0.000 0.944 326 T HN 0.010 nan 8.240 nan 0.000 0.516 327 I N 1.669 122.213 120.570 -0.042 0.000 2.529 327 I HA 0.322 4.493 4.170 0.001 0.000 0.284 327 I C 0.224 176.332 176.117 -0.014 0.000 1.082 327 I CA -0.486 60.798 61.300 -0.026 0.000 1.406 327 I CB 0.916 38.898 38.000 -0.030 0.000 1.405 327 I HN 0.012 nan 8.210 nan 0.000 0.548 328 K N 4.617 125.014 120.400 -0.004 0.000 2.267 328 K HA 0.506 4.826 4.320 0.001 0.000 0.246 328 K C -1.008 175.596 176.600 0.007 0.000 0.954 328 K CA -0.899 55.388 56.287 0.000 0.000 0.824 328 K CB 1.555 34.055 32.500 0.000 0.000 1.167 328 K HN 0.401 nan 8.250 nan 0.000 0.431 329 N N 0.006 118.709 118.700 0.006 0.000 2.240 329 N HA 0.377 5.117 4.740 0.001 0.000 0.302 329 N C -1.459 174.055 175.510 0.006 0.000 1.106 329 N CA -0.559 52.495 53.050 0.007 0.000 0.778 329 N CB 2.284 40.774 38.487 0.006 0.000 1.431 329 N HN 0.362 nan 8.380 nan 0.000 0.479 330 T N 0.732 115.290 114.554 0.007 0.000 2.749 330 T HA 0.518 4.869 4.350 0.001 0.000 0.287 330 T C -0.016 174.688 174.700 0.006 0.000 0.970 330 T CA -0.528 61.576 62.100 0.007 0.000 0.980 330 T CB 0.329 69.202 68.868 0.009 0.000 0.924 330 T HN 0.314 nan 8.240 nan 0.000 0.456 331 V N 0.853 120.771 119.914 0.007 0.000 2.823 331 V HA 0.973 5.093 4.120 0.001 0.000 0.312 331 V C -0.357 175.742 176.094 0.009 0.000 1.072 331 V CA -0.742 61.562 62.300 0.007 0.000 0.937 331 V CB 2.096 33.923 31.823 0.005 0.000 1.013 331 V HN 0.737 nan 8.190 nan 0.000 0.430 332 S N 1.762 117.468 115.700 0.010 0.000 2.564 332 S HA 0.757 5.227 4.470 0.001 0.000 0.274 332 S C -0.413 174.195 174.600 0.013 0.000 1.124 332 S CA -0.122 58.086 58.200 0.013 0.000 0.869 332 S CB 1.882 65.093 63.200 0.018 0.000 1.105 332 S HN 2.126 nan 8.310 nan 0.000 0.472 333 V N 2.554 122.477 119.914 0.014 0.000 3.096 333 V HA 0.482 4.603 4.120 0.001 0.000 0.306 333 V C 0.088 176.193 176.094 0.018 0.000 1.088 333 V CA -0.423 61.886 62.300 0.014 0.000 1.129 333 V CB 0.312 32.143 31.823 0.014 0.000 1.014 333 V HN 0.847 nan 8.190 nan 0.000 0.486 334 N N 3.333 122.042 118.700 0.016 0.000 3.034 334 N HA 0.328 5.068 4.740 0.001 0.000 0.265 334 N C -0.660 174.864 175.510 0.023 0.000 1.166 334 N CA 0.012 53.073 53.050 0.018 0.000 1.081 334 N CB 0.792 39.286 38.487 0.012 0.000 1.378 334 N HN 0.703 nan 8.380 nan 0.000 0.520 335 L N 1.392 122.634 121.223 0.032 0.000 2.312 335 L HA 0.299 4.639 4.340 0.001 0.000 0.281 335 L C 0.029 176.930 176.870 0.052 0.000 1.070 335 L CA -0.410 54.454 54.840 0.039 0.000 0.805 335 L CB 0.933 43.019 42.059 0.045 0.000 1.174 335 L HN 0.256 nan 8.230 nan 0.000 0.434 336 E N 5.907 126.137 120.200 0.051 0.000 2.224 336 E HA 0.475 4.826 4.350 0.001 0.000 0.265 336 E C -1.320 175.324 176.600 0.073 0.000 0.878 336 E CA -0.674 55.760 56.400 0.057 0.000 0.759 336 E CB 2.702 32.422 29.700 0.032 0.000 1.164 336 E HN 0.465 nan 8.360 nan 0.000 0.414 337 L N 2.062 123.353 121.223 0.113 0.000 2.334 337 L HA 0.407 4.748 4.340 0.001 0.000 0.273 337 L C 0.707 177.645 176.870 0.113 0.000 1.013 337 L CA -0.965 53.956 54.840 0.135 0.000 0.816 337 L CB 1.979 44.169 42.059 0.218 0.000 1.278 337 L HN 0.669 nan 8.230 nan 0.000 0.431 338 T N -1.106 113.503 114.554 0.092 0.000 2.856 338 T HA 0.203 4.553 4.350 0.001 0.000 0.306 338 T C 1.227 175.987 174.700 0.101 0.000 1.062 338 T CA 0.022 62.162 62.100 0.066 0.000 1.083 338 T CB 1.378 70.277 68.868 0.051 0.000 0.984 338 T HN 0.685 nan 8.240 nan 0.000 0.542 339 A N 0.720 123.571 122.820 0.052 0.000 1.940 339 A HA -0.093 4.227 4.320 0.001 0.000 0.219 339 A C 2.279 179.948 177.584 0.140 0.000 1.176 339 A CA 1.987 54.060 52.037 0.060 0.000 0.631 339 A CB -1.125 17.864 19.000 -0.019 0.000 0.814 339 A HN 1.012 nan 8.150 nan 0.000 0.446 340 E N 0.509 120.769 120.200 0.099 0.000 2.077 340 E HA -0.178 4.172 4.350 0.001 0.000 0.193 340 E C 1.869 178.543 176.600 0.124 0.000 0.989 340 E CA 1.740 58.200 56.400 0.100 0.000 0.800 340 E CB -0.261 29.476 29.700 0.063 0.000 0.746 340 E HN 0.637 nan 8.360 nan 0.000 0.452 341 E N -0.517 119.756 120.200 0.123 0.000 2.072 341 E HA -0.179 4.171 4.350 0.001 0.000 0.191 341 E C 1.956 178.646 176.600 0.151 0.000 0.985 341 E CA 0.960 57.425 56.400 0.108 0.000 0.801 341 E CB -0.637 29.116 29.700 0.089 0.000 0.750 341 E HN 0.457 nan 8.360 nan 0.000 0.452 342 W N 2.622 123.934 121.300 0.021 0.000 2.335 342 W HA -0.209 4.451 4.660 0.001 0.000 0.311 342 W C 2.067 178.619 176.519 0.054 0.000 1.213 342 W CA 1.852 59.215 57.345 0.030 0.000 1.274 342 W CB 0.115 29.580 29.460 0.008 0.000 1.148 342 W HN -0.061 nan 8.180 nan 0.000 0.498 343 K N 0.082 120.767 120.400 0.476 0.000 2.097 343 K HA -0.170 4.150 4.320 0.001 0.000 0.206 343 K C 1.936 178.627 176.600 0.152 0.000 1.049 343 K CA 1.639 58.132 56.287 0.343 0.000 0.933 343 K CB -0.333 32.333 32.500 0.276 0.000 0.717 343 K HN 0.200 nan 8.250 nan 0.000 0.442 344 K N 1.359 121.812 120.400 0.089 0.000 2.026 344 K HA -0.167 4.153 4.320 0.001 0.000 0.208 344 K C 2.239 178.818 176.600 -0.034 0.000 1.048 344 K CA 1.196 57.501 56.287 0.031 0.000 0.929 344 K CB -0.125 32.390 32.500 0.024 0.000 0.713 344 K HN 0.116 nan 8.250 nan 0.000 0.439 345 K N 1.148 121.487 120.400 -0.102 0.000 2.057 345 K HA -0.224 4.096 4.320 0.001 0.000 0.207 345 K C 2.133 178.596 176.600 -0.229 0.000 1.049 345 K CA 1.459 57.636 56.287 -0.183 0.000 0.931 345 K CB -0.484 31.872 32.500 -0.239 0.000 0.714 345 K HN 0.161 nan 8.250 nan 0.000 0.440 346 Y N 2.421 122.443 120.300 -0.464 0.000 2.128 346 Y HA -0.204 4.346 4.550 0.001 0.000 0.284 346 Y C 2.147 177.935 175.900 -0.186 0.000 1.154 346 Y CA 2.182 60.028 58.100 -0.423 0.000 1.149 346 Y CB -0.073 38.079 38.460 -0.513 0.000 0.976 346 Y HN 0.168 nan 8.280 nan 0.000 0.505 347 E N 0.562 120.735 120.200 -0.045 0.000 2.110 347 E HA -0.225 4.125 4.350 0.001 0.000 0.193 347 E C 2.101 178.618 176.600 -0.138 0.000 0.988 347 E CA 1.337 57.690 56.400 -0.080 0.000 0.804 347 E CB -0.353 29.370 29.700 0.038 0.000 0.745 347 E HN 0.527 nan 8.360 nan 0.000 0.458 348 K N 0.688 121.016 120.400 -0.121 0.000 2.097 348 K HA -0.120 4.201 4.320 0.001 0.000 0.205 348 K C 1.773 178.286 176.600 -0.145 0.000 1.050 348 K CA 0.911 57.132 56.287 -0.110 0.000 0.938 348 K CB 0.254 32.701 32.500 -0.088 0.000 0.718 348 K HN -0.076 nan 8.250 nan 0.000 0.442 349 E N 0.662 120.740 120.200 -0.203 0.000 2.208 349 E HA -0.163 4.188 4.350 0.001 0.000 0.193 349 E C 1.757 178.210 176.600 -0.246 0.000 0.988 349 E CA 0.924 57.198 56.400 -0.210 0.000 0.828 349 E CB 0.107 29.673 29.700 -0.224 0.000 0.763 349 E HN 0.303 nan 8.360 nan 0.000 0.478 350 K N 0.791 120.986 120.400 -0.341 0.000 2.076 350 K HA -0.053 4.267 4.320 0.001 0.000 0.204 350 K C 1.183 177.673 176.600 -0.183 0.000 1.051 350 K CA 0.521 56.611 56.287 -0.328 0.000 0.949 350 K CB 0.288 32.486 32.500 -0.502 0.000 0.726 350 K HN -0.158 nan 8.250 nan 0.000 0.443 351 E N 0.000 120.114 120.200 -0.143 0.000 2.725 351 E HA 0.000 4.351 4.350 0.001 0.000 0.291 351 E CA 0.000 56.347 56.400 -0.089 0.000 0.976 351 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 351 E HN 0.000 nan 8.360 nan 0.000 0.440