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 1fqi_1_A DATA FIRST_RESID 283 DATA SEQUENCE KLVDIPTKXR VERWAFNFSE LIRDPKGRQS FQHFLRKEFS GENLGFWEAC DATA SEQUENCE EDLKYGDQSK VKEKAEEIYK LFLAPGARRW INIDGKTXDI TVKGLKHPHR DATA SEQUENCE YVLDAAQTHI YXLXKKDSYA RYLKSPIYKE XLAKAIEP 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 283 K HA 0.000 nan 4.320 nan 0.000 0.191 283 K C 0.000 176.611 176.600 0.018 0.000 0.988 283 K CA 0.000 56.296 56.287 0.016 0.000 0.838 283 K CB 0.000 32.509 32.500 0.015 0.000 1.064 284 L N 1.343 122.577 121.223 0.018 0.000 2.436 284 L HA 0.293 4.631 4.340 -0.003 0.000 0.265 284 L C 0.751 177.637 176.870 0.026 0.000 1.168 284 L CA -0.937 53.915 54.840 0.020 0.000 0.815 284 L CB 0.801 42.871 42.059 0.018 0.000 1.109 284 L HN -0.146 nan 8.230 nan 0.000 0.462 285 V N 1.063 120.994 119.914 0.029 0.000 2.585 285 V HA -0.055 4.063 4.120 -0.003 0.000 0.296 285 V C 0.237 176.356 176.094 0.042 0.000 1.035 285 V CA -0.117 62.205 62.300 0.037 0.000 1.084 285 V CB 0.873 32.719 31.823 0.038 0.000 0.953 285 V HN 0.640 nan 8.190 nan 0.000 0.483 286 D N 4.984 125.416 120.400 0.053 0.000 2.338 286 D HA 0.249 4.887 4.640 -0.003 0.000 0.255 286 D C -0.385 175.959 176.300 0.072 0.000 1.237 286 D CA 0.055 54.092 54.000 0.062 0.000 0.883 286 D CB 0.420 41.264 40.800 0.074 0.000 1.087 286 D HN 0.430 nan 8.370 nan 0.000 0.485 287 I N 5.810 126.414 120.570 0.056 0.000 2.405 287 I HA 0.231 4.399 4.170 -0.003 0.000 0.280 287 I C -1.984 174.154 176.117 0.034 0.000 1.027 287 I CA -1.946 59.382 61.300 0.047 0.000 1.161 287 I CB 1.620 39.636 38.000 0.026 0.000 1.300 287 I HN 0.170 nan 8.210 nan 0.000 0.463 288 P HA 0.085 nan 4.420 nan 0.000 0.268 288 P C 0.150 177.405 177.300 -0.075 0.000 1.204 288 P CA -0.127 62.968 63.100 -0.007 0.000 0.768 288 P CB 0.433 32.123 31.700 -0.016 0.000 0.842 289 T N -0.023 114.483 114.554 -0.080 0.000 2.766 289 T HA 0.251 4.599 4.350 -0.003 0.000 0.295 289 T C 0.516 175.127 174.700 -0.147 0.000 1.024 289 T CA -0.736 61.310 62.100 -0.090 0.000 1.018 289 T CB 0.667 69.495 68.868 -0.066 0.000 1.002 289 T HN 0.222 nan 8.240 nan 0.000 0.532 293 V N 2.455 121.934 119.914 -0.726 0.000 2.407 293 V HA -0.157 3.961 4.120 -0.003 0.000 0.248 293 V C 1.745 177.568 176.094 -0.452 0.000 1.055 293 V CA 2.301 63.923 62.300 -1.129 0.000 1.049 293 V CB -0.352 30.999 31.823 -0.787 0.000 0.662 293 V HN 0.353 nan 8.190 nan 0.000 0.455 294 E N -0.164 119.913 120.200 -0.206 0.000 2.110 294 E HA -0.213 4.135 4.350 -0.003 0.000 0.193 294 E C 2.414 179.087 176.600 0.121 0.000 0.988 294 E CA 0.692 57.108 56.400 0.026 0.000 0.804 294 E CB -0.214 29.487 29.700 0.000 0.000 0.745 294 E HN 0.360 nan 8.360 nan 0.000 0.458 295 R N 0.380 120.908 120.500 0.047 0.000 2.193 295 R HA -0.130 4.208 4.340 -0.003 0.000 0.229 295 R C 1.439 177.960 176.300 0.367 0.000 1.110 295 R CA 0.826 57.023 56.100 0.161 0.000 0.988 295 R CB -0.028 30.314 30.300 0.069 0.000 0.871 295 R HN 0.300 nan 8.270 nan 0.000 0.458 296 W N -0.150 121.265 121.300 0.191 0.000 2.465 296 W HA 0.038 4.696 4.660 -0.004 0.000 0.268 296 W C 1.899 178.537 176.519 0.198 0.000 1.242 296 W CA 0.565 58.017 57.345 0.179 0.000 1.248 296 W CB -0.613 28.994 29.460 0.245 0.000 1.118 296 W HN 0.126 nan 8.180 nan 0.000 0.587 297 A N -1.422 121.617 122.820 0.365 0.000 2.218 297 A HA 0.044 4.362 4.320 -0.003 0.000 0.209 297 A C 1.618 179.351 177.584 0.249 0.000 1.168 297 A CA 0.079 52.221 52.037 0.174 0.000 0.804 297 A CB -0.910 18.123 19.000 0.054 0.000 0.834 297 A HN 0.143 nan 8.150 nan 0.000 0.482 298 F N 1.711 121.767 119.950 0.177 0.000 2.084 298 F HA -0.019 4.506 4.527 -0.003 0.000 0.296 298 F C 0.680 176.576 175.800 0.159 0.000 1.111 298 F CA 1.763 59.842 58.000 0.132 0.000 1.224 298 F CB 0.096 39.159 39.000 0.104 0.000 0.991 298 F HN 0.527 nan 8.300 nan 0.000 0.471 299 N N -3.224 115.684 118.700 0.345 0.000 2.859 299 N HA 0.063 4.801 4.740 -0.003 0.000 0.250 299 N C -0.097 175.382 175.510 -0.051 0.000 1.341 299 N CA -0.582 52.576 53.050 0.180 0.000 0.881 299 N CB -0.353 38.215 38.487 0.135 0.000 1.516 299 N HN -0.077 nan 8.380 nan 0.000 0.503 300 F N 1.329 120.844 119.950 -0.725 0.000 2.154 300 F HA -0.187 4.339 4.527 -0.002 0.000 0.301 300 F C 2.255 177.710 175.800 -0.575 0.000 1.087 300 F CA 2.440 59.728 58.000 -1.187 0.000 1.274 300 F CB -0.416 37.851 39.000 -1.221 0.000 1.009 300 F HN 0.674 nan 8.300 nan 0.000 0.485 301 S N -0.695 114.837 115.700 -0.281 0.000 2.402 301 S HA -0.167 4.302 4.470 -0.003 0.000 0.229 301 S C 1.858 176.311 174.600 -0.245 0.000 1.021 301 S CA 1.149 59.209 58.200 -0.233 0.000 0.974 301 S CB -0.544 62.648 63.200 -0.014 0.000 0.800 301 S HN 0.420 nan 8.310 nan 0.000 0.484 302 E N 1.211 121.333 120.200 -0.129 0.000 2.106 302 E HA -0.007 4.341 4.350 -0.003 0.000 0.192 302 E C 2.013 178.516 176.600 -0.162 0.000 0.984 302 E CA 0.840 57.216 56.400 -0.041 0.000 0.806 302 E CB -0.589 29.192 29.700 0.135 0.000 0.750 302 E HN 0.552 nan 8.360 nan 0.000 0.458 303 L N 0.792 121.818 121.223 -0.327 0.000 2.005 303 L HA -0.027 4.311 4.340 -0.003 0.000 0.207 303 L C 2.293 178.693 176.870 -0.784 0.000 1.072 303 L CA 1.382 55.844 54.840 -0.630 0.000 0.744 303 L CB -0.486 41.246 42.059 -0.544 0.000 0.895 303 L HN 0.065 nan 8.230 nan 0.000 0.433 304 I N -0.837 119.187 120.570 -0.911 0.000 2.493 304 I HA -0.167 4.001 4.170 -0.003 0.000 0.254 304 I C 1.637 177.452 176.117 -0.503 0.000 1.160 304 I CA 0.718 61.497 61.300 -0.868 0.000 1.445 304 I CB -0.180 37.043 38.000 -1.296 0.000 1.086 304 I HN 0.266 nan 8.210 nan 0.000 0.433 305 R N 0.613 120.899 120.500 -0.357 0.000 2.320 305 R HA 0.110 4.449 4.340 -0.003 0.000 0.211 305 R C -0.152 176.068 176.300 -0.134 0.000 0.931 305 R CA 0.165 56.168 56.100 -0.163 0.000 1.071 305 R CB -0.791 29.446 30.300 -0.106 0.000 1.025 305 R HN 0.294 nan 8.270 nan 0.000 0.495 306 D N 0.429 120.697 120.400 -0.219 0.000 2.344 306 D HA 0.205 4.843 4.640 -0.003 0.000 0.239 306 D C -1.974 174.219 176.300 -0.177 0.000 1.064 306 D CA -2.381 51.534 54.000 -0.140 0.000 0.829 306 D CB 2.383 43.115 40.800 -0.114 0.000 1.129 306 D HN -0.218 nan 8.370 nan 0.000 0.506 307 P HA -0.170 nan 4.420 nan 0.000 0.216 307 P C 1.127 178.386 177.300 -0.069 0.000 1.157 307 P CA 1.327 64.397 63.100 -0.051 0.000 0.880 307 P CB 0.406 32.108 31.700 0.003 0.000 0.791 308 K N -1.061 119.339 120.400 0.000 0.000 2.217 308 K HA 0.053 4.371 4.320 -0.003 0.000 0.202 308 K C 2.248 178.691 176.600 -0.261 0.000 1.051 308 K CA 1.362 57.687 56.287 0.063 0.000 0.952 308 K CB -1.260 31.444 32.500 0.339 0.000 0.736 308 K HN 0.197 nan 8.250 nan 0.000 0.453 309 G N 1.451 109.776 108.800 -0.792 0.000 2.404 309 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.215 309 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.215 309 G C 1.685 176.137 174.900 -0.747 0.000 1.174 309 G CA 0.252 44.382 45.100 -1.617 0.000 0.780 309 G HN 0.234 nan 8.290 nan 0.000 0.537 310 R N -0.103 120.110 120.500 -0.478 0.000 2.081 310 R HA -0.072 4.266 4.340 -0.003 0.000 0.235 310 R C 2.656 178.852 176.300 -0.173 0.000 1.131 310 R CA 1.374 57.311 56.100 -0.272 0.000 0.960 310 R CB -0.440 29.744 30.300 -0.192 0.000 0.856 310 R HN 0.493 nan 8.270 nan 0.000 0.436 311 Q N 0.212 119.911 119.800 -0.168 0.000 2.096 311 Q HA -0.173 4.165 4.340 -0.003 0.000 0.204 311 Q C 2.078 177.946 176.000 -0.220 0.000 0.982 311 Q CA 1.960 57.661 55.803 -0.169 0.000 0.850 311 Q CB -0.046 28.653 28.738 -0.064 0.000 0.901 311 Q HN 0.174 nan 8.270 nan 0.000 0.422 312 S N -0.623 115.060 115.700 -0.028 0.000 2.371 312 S HA -0.110 4.358 4.470 -0.003 0.000 0.224 312 S C 1.566 176.288 174.600 0.203 0.000 1.029 312 S CA 0.702 59.045 58.200 0.238 0.000 0.978 312 S CB -0.403 63.061 63.200 0.440 0.000 0.833 312 S HN 0.535 nan 8.310 nan 0.000 0.466 313 F N 2.503 122.282 119.950 -0.286 0.000 2.171 313 F HA 0.006 4.533 4.527 -0.000 0.000 0.300 313 F C 2.346 178.083 175.800 -0.104 0.000 1.090 313 F CA 1.822 59.561 58.000 -0.434 0.000 1.293 313 F CB -0.889 37.766 39.000 -0.575 0.000 1.013 313 F HN 0.272 nan 8.300 nan 0.000 0.486 314 Q N -0.315 119.398 119.800 -0.146 0.000 2.124 314 Q HA -0.214 4.124 4.340 -0.003 0.000 0.202 314 Q C 2.027 177.946 176.000 -0.135 0.000 0.977 314 Q CA 2.250 57.931 55.803 -0.204 0.000 0.850 314 Q CB -0.532 28.083 28.738 -0.205 0.000 0.901 314 Q HN 0.651 nan 8.270 nan 0.000 0.429 315 H N -1.585 117.507 119.070 0.037 0.000 2.353 315 H HA -0.098 4.455 4.556 -0.005 0.000 0.300 315 H C 1.521 176.877 175.328 0.046 0.000 1.090 315 H CA 1.289 57.370 56.048 0.054 0.000 1.327 315 H CB -0.213 29.623 29.762 0.122 0.000 1.383 315 H HN 0.328 nan 8.280 nan 0.000 0.508 316 F N 1.213 121.226 119.950 0.105 0.000 2.134 316 F HA -0.153 4.375 4.527 0.003 0.000 0.299 316 F C 1.917 177.635 175.800 -0.137 0.000 1.097 316 F CA 1.093 59.123 58.000 0.050 0.000 1.264 316 F CB -0.375 38.772 39.000 0.245 0.000 1.001 316 F HN 0.021 nan 8.300 nan 0.000 0.479 317 L N -0.060 120.969 121.223 -0.324 0.000 2.083 317 L HA -0.201 4.137 4.340 -0.003 0.000 0.209 317 L C 2.619 179.273 176.870 -0.360 0.000 1.083 317 L CA 1.363 55.935 54.840 -0.447 0.000 0.752 317 L CB -0.602 41.199 42.059 -0.429 0.000 0.899 317 L HN 0.097 nan 8.230 nan 0.000 0.433 318 R N -0.088 120.258 120.500 -0.256 0.000 2.115 318 R HA -0.162 4.176 4.340 -0.003 0.000 0.230 318 R C 2.285 178.338 176.300 -0.412 0.000 1.111 318 R CA 0.983 56.948 56.100 -0.225 0.000 0.976 318 R CB -0.140 30.100 30.300 -0.099 0.000 0.870 318 R HN 0.252 nan 8.270 nan 0.000 0.445 319 K N 1.081 121.223 120.400 -0.429 0.000 2.148 319 K HA -0.118 4.200 4.320 -0.003 0.000 0.204 319 K C 1.010 177.095 176.600 -0.859 0.000 1.050 319 K CA 1.186 57.149 56.287 -0.541 0.000 0.942 319 K CB 0.285 32.581 32.500 -0.340 0.000 0.724 319 K HN 0.120 nan 8.250 nan 0.000 0.446 320 E N -0.111 119.627 120.200 -0.771 0.000 2.437 320 E HA -0.014 4.335 4.350 -0.003 0.000 0.189 320 E C -0.507 175.917 176.600 -0.293 0.000 1.054 320 E CA -0.008 56.051 56.400 -0.568 0.000 0.874 320 E CB 0.104 29.470 29.700 -0.557 0.000 1.011 320 E HN 0.298 nan 8.360 nan 0.000 0.474 321 F N 0.688 120.553 119.950 -0.142 0.000 3.057 321 F HA -0.235 4.293 4.527 0.001 0.000 0.287 321 F C 0.679 176.439 175.800 -0.067 0.000 0.834 321 F CA 0.860 58.813 58.000 -0.079 0.000 1.147 321 F CB -2.514 36.457 39.000 -0.048 0.000 1.245 321 F HN 0.040 nan 8.300 nan 0.000 0.509 322 S N -1.666 114.020 115.700 -0.023 0.000 2.740 322 S HA 0.544 5.012 4.470 -0.003 0.000 0.244 322 S C 1.341 175.907 174.600 -0.055 0.000 1.101 322 S CA -0.105 58.083 58.200 -0.020 0.000 1.123 322 S CB 0.616 63.789 63.200 -0.045 0.000 1.012 322 S HN 0.459 nan 8.310 nan 0.000 0.491 323 G N 2.434 111.210 108.800 -0.040 0.000 2.418 323 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.217 323 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.217 323 G C 1.349 176.271 174.900 0.038 0.000 1.158 323 G CA 0.621 45.701 45.100 -0.034 0.000 0.771 323 G HN 0.524 nan 8.290 nan 0.000 0.545 324 E N 0.969 121.225 120.200 0.093 0.000 2.267 324 E HA -0.113 4.235 4.350 -0.003 0.000 0.197 324 E C 2.138 178.846 176.600 0.181 0.000 0.998 324 E CA 0.549 57.069 56.400 0.200 0.000 0.830 324 E CB -0.495 29.343 29.700 0.230 0.000 0.751 324 E HN 0.611 nan 8.360 nan 0.000 0.491 325 N N 0.321 119.073 118.700 0.087 0.000 2.104 325 N HA -0.180 4.558 4.740 -0.003 0.000 0.190 325 N C 1.722 177.337 175.510 0.174 0.000 1.024 325 N CA 0.648 53.756 53.050 0.097 0.000 0.853 325 N CB -0.074 38.436 38.487 0.038 0.000 1.008 325 N HN 0.016 nan 8.380 nan 0.000 0.424 326 L N 0.642 121.937 121.223 0.121 0.000 2.179 326 L HA 0.115 4.453 4.340 -0.003 0.000 0.208 326 L C 2.161 179.138 176.870 0.177 0.000 1.096 326 L CA 1.181 56.111 54.840 0.150 0.000 0.779 326 L CB -0.877 41.215 42.059 0.055 0.000 0.922 326 L HN 0.076 nan 8.230 nan 0.000 0.443 327 G N -1.145 107.749 108.800 0.156 0.000 2.418 327 G HA2 -0.344 3.614 3.960 -0.003 0.000 0.217 327 G HA3 -0.344 3.614 3.960 -0.003 0.000 0.217 327 G C 1.573 176.430 174.900 -0.072 0.000 1.158 327 G CA 0.833 46.036 45.100 0.173 0.000 0.771 327 G HN 0.425 nan 8.290 nan 0.000 0.545 328 F N 0.167 119.797 119.950 -0.533 0.000 2.102 328 F HA -0.013 4.513 4.527 -0.002 0.000 0.298 328 F C 2.297 177.869 175.800 -0.380 0.000 1.105 328 F CA 1.375 58.756 58.000 -1.032 0.000 1.239 328 F CB -0.463 38.050 39.000 -0.812 0.000 0.991 328 F HN 0.255 nan 8.300 nan 0.000 0.474 329 W N 1.906 123.018 121.300 -0.314 0.000 2.335 329 W HA -0.210 4.449 4.660 -0.002 0.000 0.311 329 W C 2.270 178.617 176.519 -0.287 0.000 1.213 329 W CA 2.560 59.733 57.345 -0.287 0.000 1.274 329 W CB -0.409 29.038 29.460 -0.023 0.000 1.148 329 W HN 0.154 nan 8.180 nan 0.000 0.498 330 E N -0.267 119.935 120.200 0.004 0.000 2.110 330 E HA -0.192 4.156 4.350 -0.003 0.000 0.193 330 E C 2.307 178.740 176.600 -0.279 0.000 0.988 330 E CA 1.200 57.529 56.400 -0.117 0.000 0.804 330 E CB -0.582 29.170 29.700 0.087 0.000 0.745 330 E HN 0.345 nan 8.360 nan 0.000 0.458 331 A N 0.812 123.456 122.820 -0.294 0.000 1.930 331 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 331 A C 2.384 179.740 177.584 -0.380 0.000 1.175 331 A CA 1.056 52.943 52.037 -0.251 0.000 0.627 331 A CB -0.731 18.169 19.000 -0.168 0.000 0.815 331 A HN 0.344 nan 8.150 nan 0.000 0.443 332 C N -1.167 117.759 119.300 -0.622 0.000 2.440 332 C HA -0.008 4.450 4.460 -0.003 0.000 0.278 332 C C 2.654 177.306 174.990 -0.565 0.000 1.295 332 C CA 1.246 59.885 59.018 -0.633 0.000 1.738 332 C CB -0.894 26.341 27.740 -0.843 0.000 1.987 332 C HN 0.769 nan 8.230 nan 0.000 0.492 333 E N 1.551 121.352 120.200 -0.666 0.000 2.072 333 E HA -0.197 4.151 4.350 -0.003 0.000 0.191 333 E C 1.588 178.030 176.600 -0.264 0.000 0.985 333 E CA 1.784 57.862 56.400 -0.536 0.000 0.801 333 E CB -0.333 28.904 29.700 -0.772 0.000 0.750 333 E HN 0.652 nan 8.360 nan 0.000 0.452 334 D N -0.872 119.376 120.400 -0.254 0.000 2.117 334 D HA -0.170 4.468 4.640 -0.003 0.000 0.197 334 D C 1.943 178.139 176.300 -0.173 0.000 0.987 334 D CA 1.117 55.025 54.000 -0.153 0.000 0.829 334 D CB -0.195 40.533 40.800 -0.121 0.000 0.961 334 D HN 0.256 nan 8.370 nan 0.000 0.460 335 L N 0.700 121.782 121.223 -0.234 0.000 2.012 335 L HA -0.135 4.203 4.340 -0.003 0.000 0.210 335 L C 2.103 178.774 176.870 -0.331 0.000 1.073 335 L CA 1.827 56.521 54.840 -0.244 0.000 0.748 335 L CB -0.531 41.370 42.059 -0.262 0.000 0.891 335 L HN -0.053 nan 8.230 nan 0.000 0.431 336 K N -1.097 119.023 120.400 -0.467 0.000 1.973 336 K HA -0.152 4.166 4.320 -0.003 0.000 0.212 336 K C 0.346 176.521 176.600 -0.708 0.000 1.047 336 K CA 1.882 57.703 56.287 -0.776 0.000 0.937 336 K CB -0.263 31.596 32.500 -1.070 0.000 0.721 336 K HN 0.342 nan 8.250 nan 0.000 0.440 337 Y N 0.198 120.351 120.300 -0.246 0.000 2.783 337 Y HA 0.380 4.928 4.550 -0.004 0.000 0.382 337 Y C 0.422 176.243 175.900 -0.132 0.000 1.076 337 Y CA -0.788 57.213 58.100 -0.165 0.000 1.530 337 Y CB 0.844 39.219 38.460 -0.141 0.000 1.546 337 Y HN 0.030 nan 8.280 nan 0.000 0.537 338 G N -1.119 107.659 108.800 -0.036 0.000 2.866 338 G HA2 0.160 4.119 3.960 -0.003 0.000 0.289 338 G HA3 0.160 4.119 3.960 -0.003 0.000 0.289 338 G C -1.468 173.408 174.900 -0.040 0.000 1.396 338 G CA -0.960 44.120 45.100 -0.032 0.000 0.848 338 G HN 0.081 nan 8.290 nan 0.000 0.515 339 D N -0.415 119.968 120.400 -0.029 0.000 2.819 339 D HA -0.069 4.569 4.640 -0.003 0.000 0.236 339 D C 0.962 177.240 176.300 -0.035 0.000 1.181 339 D CA 0.420 54.405 54.000 -0.025 0.000 0.855 339 D CB 1.181 41.969 40.800 -0.019 0.000 1.146 339 D HN 0.304 nan 8.370 nan 0.000 0.540 340 Q N 1.789 121.571 119.800 -0.031 0.000 2.444 340 Q HA -0.017 4.321 4.340 -0.003 0.000 0.206 340 Q C 1.803 177.790 176.000 -0.022 0.000 0.948 340 Q CA 0.437 56.219 55.803 -0.036 0.000 0.946 340 Q CB 0.054 28.774 28.738 -0.029 0.000 1.027 340 Q HN 0.518 nan 8.270 nan 0.000 0.513 341 S N -0.722 114.969 115.700 -0.016 0.000 2.527 341 S HA -0.033 4.435 4.470 -0.003 0.000 0.222 341 S C 1.139 175.733 174.600 -0.009 0.000 0.985 341 S CA 0.323 58.518 58.200 -0.009 0.000 0.921 341 S CB -0.054 63.143 63.200 -0.005 0.000 0.772 341 S HN 0.446 nan 8.310 nan 0.000 0.529 342 K N 0.612 121.003 120.400 -0.015 0.000 2.478 342 K HA 0.419 4.737 4.320 -0.003 0.000 0.205 342 K C 1.176 177.762 176.600 -0.023 0.000 1.033 342 K CA 0.034 56.313 56.287 -0.014 0.000 1.091 342 K CB 0.360 32.853 32.500 -0.012 0.000 0.844 342 K HN 0.111 nan 8.250 nan 0.000 0.507 343 V N 2.383 122.278 119.914 -0.033 0.000 2.255 343 V HA -0.347 3.771 4.120 -0.003 0.000 0.247 343 V C 2.455 178.525 176.094 -0.039 0.000 1.051 343 V CA 2.701 64.969 62.300 -0.052 0.000 1.018 343 V CB -0.235 31.552 31.823 -0.060 0.000 0.641 343 V HN 0.578 nan 8.190 nan 0.000 0.445 344 K N 0.215 120.605 120.400 -0.017 0.000 2.074 344 K HA -0.250 4.068 4.320 -0.003 0.000 0.209 344 K C 1.903 178.500 176.600 -0.005 0.000 1.048 344 K CA 2.469 58.752 56.287 -0.006 0.000 0.926 344 K CB -0.591 31.915 32.500 0.009 0.000 0.713 344 K HN 0.504 nan 8.250 nan 0.000 0.444 345 E N 0.623 120.822 120.200 -0.001 0.000 2.047 345 E HA -0.042 4.306 4.350 -0.003 0.000 0.191 345 E C 1.792 178.400 176.600 0.013 0.000 0.987 345 E CA 1.382 57.786 56.400 0.008 0.000 0.799 345 E CB -0.017 29.688 29.700 0.007 0.000 0.752 345 E HN 0.349 nan 8.360 nan 0.000 0.449 346 K N 0.011 120.411 120.400 0.000 0.000 2.097 346 K HA -0.071 4.247 4.320 -0.003 0.000 0.206 346 K C 2.095 178.705 176.600 0.017 0.000 1.049 346 K CA 1.050 57.340 56.287 0.004 0.000 0.933 346 K CB -0.158 32.328 32.500 -0.024 0.000 0.717 346 K HN 0.097 nan 8.250 nan 0.000 0.442 347 A N 1.910 124.726 122.820 -0.007 0.000 1.902 347 A HA -0.215 4.103 4.320 -0.003 0.000 0.217 347 A C 1.942 179.574 177.584 0.081 0.000 1.181 347 A CA 1.555 53.594 52.037 0.003 0.000 0.623 347 A CB -0.382 18.586 19.000 -0.052 0.000 0.818 347 A HN 0.320 nan 8.150 nan 0.000 0.443 348 E N -0.721 119.520 120.200 0.067 0.000 2.106 348 E HA -0.195 4.153 4.350 -0.003 0.000 0.192 348 E C 2.068 178.772 176.600 0.175 0.000 0.984 348 E CA 1.086 57.555 56.400 0.115 0.000 0.806 348 E CB -0.135 29.602 29.700 0.062 0.000 0.750 348 E HN 0.803 nan 8.360 nan 0.000 0.458 349 E N 0.945 121.218 120.200 0.122 0.000 2.077 349 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 349 E C 2.086 178.786 176.600 0.168 0.000 0.989 349 E CA 0.900 57.370 56.400 0.116 0.000 0.800 349 E CB -0.012 29.735 29.700 0.079 0.000 0.746 349 E HN 0.231 nan 8.360 nan 0.000 0.452 350 I N 0.329 121.027 120.570 0.213 0.000 2.226 350 I HA -0.275 3.893 4.170 -0.003 0.000 0.245 350 I C 2.441 178.800 176.117 0.403 0.000 1.100 350 I CA 1.232 62.744 61.300 0.354 0.000 1.374 350 I CB -0.442 37.712 38.000 0.256 0.000 1.057 350 I HN 0.248 nan 8.210 nan 0.000 0.413 351 Y N 2.192 122.619 120.300 0.212 0.000 2.128 351 Y HA -0.285 4.263 4.550 -0.002 0.000 0.284 351 Y C 2.414 178.406 175.900 0.152 0.000 1.154 351 Y CA 1.737 59.945 58.100 0.179 0.000 1.149 351 Y CB -0.225 38.299 38.460 0.107 0.000 0.976 351 Y HN -0.022 nan 8.280 nan 0.000 0.505 352 K N -0.579 119.875 120.400 0.091 0.000 2.211 352 K HA -0.126 4.192 4.320 -0.003 0.000 0.203 352 K C 1.837 178.396 176.600 -0.068 0.000 1.050 352 K CA 1.264 57.540 56.287 -0.019 0.000 0.945 352 K CB -0.235 32.321 32.500 0.092 0.000 0.732 352 K HN 0.303 nan 8.250 nan 0.000 0.451 353 L N -0.630 120.569 121.223 -0.040 0.000 2.162 353 L HA 0.062 4.401 4.340 -0.003 0.000 0.205 353 L C 1.258 177.915 176.870 -0.354 0.000 1.086 353 L CA 1.635 56.349 54.840 -0.211 0.000 0.778 353 L CB 0.083 41.969 42.059 -0.288 0.000 0.928 353 L HN 0.009 nan 8.230 nan 0.000 0.446 354 F N -2.343 117.593 119.950 -0.024 0.000 2.637 354 F HA 0.228 4.752 4.527 -0.005 0.000 0.284 354 F C 1.750 177.381 175.800 -0.283 0.000 1.105 354 F CA 0.225 58.164 58.000 -0.102 0.000 1.356 354 F CB 0.120 39.095 39.000 -0.042 0.000 1.096 354 F HN -0.174 nan 8.300 nan 0.000 0.616 355 L N -0.746 120.389 121.223 -0.147 0.000 2.537 355 L HA 0.426 4.764 4.340 -0.003 0.000 0.224 355 L C 1.238 177.945 176.870 -0.272 0.000 1.065 355 L CA -0.090 54.570 54.840 -0.301 0.000 0.860 355 L CB -0.418 41.484 42.059 -0.262 0.000 1.086 355 L HN -0.053 nan 8.230 nan 0.000 0.482 356 A N 0.971 123.475 122.820 -0.526 0.000 2.425 356 A HA 0.320 4.638 4.320 -0.003 0.000 0.242 356 A C -2.211 175.390 177.584 0.029 0.000 1.077 356 A CA -0.906 50.940 52.037 -0.319 0.000 0.781 356 A CB -0.620 18.181 19.000 -0.332 0.000 1.020 356 A HN -0.050 nan 8.150 nan 0.000 0.494 357 P HA 0.191 nan 4.420 nan 0.000 0.261 357 P C 0.978 178.224 177.300 -0.091 0.000 1.183 357 P CA 2.075 65.151 63.100 -0.039 0.000 0.761 357 P CB 0.416 32.103 31.700 -0.020 0.000 0.785 358 G N 2.441 111.111 108.800 -0.216 0.000 2.168 358 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.263 358 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.263 358 G C 0.525 175.385 174.900 -0.066 0.000 0.977 358 G CA -0.014 44.987 45.100 -0.165 0.000 0.659 358 G HN 0.853 nan 8.290 nan 0.000 0.533 359 A N -0.221 122.610 122.820 0.018 0.000 2.587 359 A HA 0.485 4.803 4.320 -0.003 0.000 0.233 359 A C 1.498 179.101 177.584 0.031 0.000 1.049 359 A CA 1.482 53.541 52.037 0.038 0.000 0.754 359 A CB 0.012 19.065 19.000 0.089 0.000 0.977 359 A HN 0.891 nan 8.150 nan 0.000 0.509 360 R N 0.867 121.344 120.500 -0.039 0.000 2.105 360 R HA -0.099 4.239 4.340 -0.003 0.000 0.239 360 R C 0.879 177.153 176.300 -0.044 0.000 1.135 360 R CA 1.865 57.936 56.100 -0.049 0.000 0.967 360 R CB -0.079 30.172 30.300 -0.082 0.000 0.861 360 R HN 0.765 nan 8.270 nan 0.000 0.442 361 R N -0.686 119.741 120.500 -0.121 0.000 2.865 361 R HA 0.052 4.390 4.340 -0.003 0.000 0.370 361 R C -1.147 175.182 176.300 0.049 0.000 1.168 361 R CA -0.598 55.435 56.100 -0.111 0.000 1.058 361 R CB 0.127 30.157 30.300 -0.450 0.000 1.419 361 R HN 0.145 nan 8.270 nan 0.000 0.580 362 W N 3.004 124.264 121.300 -0.066 0.000 2.314 362 W HA 0.005 4.659 4.660 -0.010 0.000 0.339 362 W C 0.038 176.562 176.519 0.007 0.000 1.293 362 W CA 0.332 57.655 57.345 -0.036 0.000 1.288 362 W CB 0.380 29.806 29.460 -0.057 0.000 1.186 362 W HN 0.236 nan 8.180 nan 0.000 0.566 363 I N 3.884 123.869 120.570 -0.974 0.000 2.865 363 I HA 0.404 4.572 4.170 -0.003 0.000 0.302 363 I C -0.855 174.293 176.117 -1.616 0.000 1.140 363 I CA -1.182 59.521 61.300 -0.995 0.000 1.021 363 I CB 2.021 39.721 38.000 -0.501 0.000 1.233 363 I HN 0.525 nan 8.210 nan 0.000 0.427 364 N N 4.945 122.911 118.700 -1.223 0.000 2.473 364 N HA 0.657 5.395 4.740 -0.003 0.000 0.291 364 N C -1.124 174.207 175.510 -0.298 0.000 1.083 364 N CA -0.594 52.003 53.050 -0.755 0.000 0.951 364 N CB 1.733 40.036 38.487 -0.307 0.000 1.164 364 N HN 0.748 nan 8.380 nan 0.000 0.480 365 I N -0.831 119.642 120.570 -0.161 0.000 2.934 365 I HA 0.480 4.648 4.170 -0.003 0.000 0.306 365 I C -0.721 175.350 176.117 -0.077 0.000 1.110 365 I CA -1.165 60.111 61.300 -0.041 0.000 1.019 365 I CB 1.897 39.842 38.000 -0.092 0.000 1.227 365 I HN 0.421 nan 8.210 nan 0.000 0.434 366 D N 3.011 123.278 120.400 -0.222 0.000 2.371 366 D HA 0.231 4.869 4.640 -0.003 0.000 0.242 366 D C 1.340 177.579 176.300 -0.101 0.000 1.218 366 D CA 0.009 53.931 54.000 -0.130 0.000 0.945 366 D CB 0.799 41.519 40.800 -0.133 0.000 1.137 366 D HN 0.775 nan 8.370 nan 0.000 0.464 367 G N 0.037 108.815 108.800 -0.036 0.000 2.476 367 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.218 367 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.218 367 G C 1.259 176.146 174.900 -0.021 0.000 1.164 367 G CA 0.895 45.989 45.100 -0.011 0.000 0.768 367 G HN 0.549 nan 8.290 nan 0.000 0.560 368 K N 0.097 120.476 120.400 -0.035 0.000 2.063 368 K HA -0.034 4.284 4.320 -0.003 0.000 0.208 368 K C 1.552 178.131 176.600 -0.035 0.000 1.048 368 K CA 1.029 57.301 56.287 -0.026 0.000 0.928 368 K CB -0.503 31.984 32.500 -0.022 0.000 0.713 368 K HN 0.260 nan 8.250 nan 0.000 0.442 372 I N 1.476 122.063 120.570 0.028 0.000 2.226 372 I HA -0.190 3.978 4.170 -0.003 0.000 0.245 372 I C 2.078 178.222 176.117 0.044 0.000 1.100 372 I CA 1.495 62.818 61.300 0.039 0.000 1.374 372 I CB -0.273 37.753 38.000 0.043 0.000 1.057 372 I HN 0.039 nan 8.210 nan 0.000 0.413 373 T N 0.521 115.105 114.554 0.049 0.000 2.737 373 T HA -0.114 4.234 4.350 -0.003 0.000 0.265 373 T C 2.034 176.729 174.700 -0.008 0.000 1.038 373 T CA 1.251 63.382 62.100 0.052 0.000 1.144 373 T CB -0.297 68.639 68.868 0.113 0.000 0.866 373 T HN 0.100 nan 8.240 nan 0.000 0.434 374 V N 1.604 121.508 119.914 -0.018 0.000 2.343 374 V HA -0.140 3.978 4.120 -0.003 0.000 0.247 374 V C 2.528 178.578 176.094 -0.074 0.000 1.051 374 V CA 1.502 63.745 62.300 -0.096 0.000 1.036 374 V CB -0.513 31.282 31.823 -0.046 0.000 0.654 374 V HN 0.424 nan 8.190 nan 0.000 0.451 375 K N 0.260 120.649 120.400 -0.019 0.000 2.097 375 K HA -0.135 4.183 4.320 -0.003 0.000 0.205 375 K C 2.147 178.762 176.600 0.025 0.000 1.050 375 K CA 1.550 57.839 56.287 0.003 0.000 0.938 375 K CB -0.492 32.025 32.500 0.028 0.000 0.718 375 K HN 0.509 nan 8.250 nan 0.000 0.442 376 G N 1.203 110.027 108.800 0.040 0.000 2.408 376 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.217 376 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.217 376 G C 1.414 176.337 174.900 0.038 0.000 1.150 376 G CA 0.344 45.499 45.100 0.092 0.000 0.776 376 G HN 0.222 nan 8.290 nan 0.000 0.542 377 L N 0.041 121.229 121.223 -0.059 0.000 2.549 377 L HA 0.033 4.371 4.340 -0.003 0.000 0.229 377 L C 2.503 179.291 176.870 -0.136 0.000 1.158 377 L CA 0.567 55.337 54.840 -0.116 0.000 0.842 377 L CB -0.057 41.863 42.059 -0.232 0.000 0.952 377 L HN 0.199 nan 8.230 nan 0.000 0.452 378 K N -0.827 119.477 120.400 -0.161 0.000 2.439 378 K HA 0.010 4.328 4.320 -0.003 0.000 0.197 378 K C -0.089 176.146 176.600 -0.608 0.000 1.041 378 K CA 0.659 56.743 56.287 -0.339 0.000 0.970 378 K CB 0.141 32.441 32.500 -0.333 0.000 0.773 378 K HN 0.360 nan 8.250 nan 0.000 0.479 379 H N -0.179 118.906 119.070 0.025 0.000 2.643 379 H HA 0.214 4.768 4.556 -0.003 0.000 0.229 379 H C -2.771 172.626 175.328 0.115 0.000 1.410 379 H CA -2.227 53.853 56.048 0.053 0.000 1.458 379 H CB 0.667 30.458 29.762 0.050 0.000 1.792 379 H HN -0.045 nan 8.280 nan 0.000 0.563 380 P HA 0.010 nan 4.420 nan 0.000 0.265 380 P C 0.191 177.576 177.300 0.142 0.000 1.187 380 P CA 0.708 63.847 63.100 0.064 0.000 0.766 380 P CB 0.673 32.373 31.700 -0.001 0.000 0.820 381 H N 0.721 119.803 119.070 0.021 0.000 2.960 381 H HA 0.361 4.915 4.556 -0.003 0.000 0.323 381 H C 0.623 175.939 175.328 -0.020 0.000 1.326 381 H CA -0.975 55.084 56.048 0.018 0.000 1.124 381 H CB 0.711 30.503 29.762 0.051 0.000 1.853 381 H HN 0.237 nan 8.280 nan 0.000 0.536 382 R N -0.251 120.276 120.500 0.044 0.000 2.117 382 R HA -0.163 4.176 4.340 -0.003 0.000 0.243 382 R C 0.170 176.226 176.300 -0.407 0.000 1.143 382 R CA 1.993 57.977 56.100 -0.193 0.000 0.968 382 R CB -0.157 30.031 30.300 -0.186 0.000 0.863 382 R HN 0.533 nan 8.270 nan 0.000 0.444 383 Y N -0.970 119.284 120.300 -0.075 0.000 2.571 383 Y HA 0.096 4.644 4.550 -0.003 0.000 0.275 383 Y C 1.417 177.150 175.900 -0.278 0.000 1.179 383 Y CA -0.296 57.737 58.100 -0.111 0.000 1.242 383 Y CB 0.592 39.103 38.460 0.085 0.000 1.126 383 Y HN -0.098 nan 8.280 nan 0.000 0.524 384 V N 0.290 119.788 119.914 -0.694 0.000 2.594 384 V HA -0.214 3.904 4.120 -0.003 0.000 0.253 384 V C 1.360 177.367 176.094 -0.146 0.000 1.069 384 V CA 1.926 63.910 62.300 -0.527 0.000 1.082 384 V CB -0.132 31.355 31.823 -0.560 0.000 0.680 384 V HN 0.517 nan 8.190 nan 0.000 0.469 385 L N -0.771 120.371 121.223 -0.135 0.000 2.728 385 L HA 0.203 4.541 4.340 -0.003 0.000 0.238 385 L C 1.656 178.511 176.870 -0.025 0.000 1.143 385 L CA 0.285 55.102 54.840 -0.039 0.000 0.937 385 L CB -0.113 41.902 42.059 -0.074 0.000 1.225 385 L HN 0.270 nan 8.230 nan 0.000 0.507 386 D N 1.269 121.661 120.400 -0.014 0.000 2.123 386 D HA -0.183 4.455 4.640 -0.003 0.000 0.196 386 D C 2.261 178.613 176.300 0.086 0.000 0.992 386 D CA 1.491 55.508 54.000 0.029 0.000 0.833 386 D CB 0.325 41.206 40.800 0.136 0.000 0.954 386 D HN 0.315 nan 8.370 nan 0.000 0.455 387 A N 0.272 123.154 122.820 0.104 0.000 1.933 387 A HA -0.012 4.307 4.320 -0.003 0.000 0.218 387 A C 2.237 179.926 177.584 0.174 0.000 1.175 387 A CA 1.980 54.090 52.037 0.123 0.000 0.628 387 A CB -0.799 18.259 19.000 0.096 0.000 0.814 387 A HN 0.284 nan 8.150 nan 0.000 0.444 388 A N -0.923 122.014 122.820 0.196 0.000 1.897 388 A HA -0.157 4.161 4.320 -0.003 0.000 0.215 388 A C 2.200 180.041 177.584 0.430 0.000 1.181 388 A CA 1.625 53.849 52.037 0.311 0.000 0.620 388 A CB -0.588 18.646 19.000 0.389 0.000 0.821 388 A HN 0.631 nan 8.150 nan 0.000 0.443 389 Q N -0.597 119.363 119.800 0.267 0.000 2.096 389 Q HA -0.172 4.166 4.340 -0.003 0.000 0.204 389 Q C 1.906 178.107 176.000 0.334 0.000 0.982 389 Q CA 2.122 58.034 55.803 0.182 0.000 0.850 389 Q CB -0.268 28.376 28.738 -0.156 0.000 0.901 389 Q HN 0.585 nan 8.270 nan 0.000 0.422 390 T N 0.077 114.787 114.554 0.259 0.000 2.821 390 T HA -0.166 4.182 4.350 -0.003 0.000 0.267 390 T C 1.523 176.423 174.700 0.334 0.000 1.046 390 T CA 1.218 63.483 62.100 0.275 0.000 1.139 390 T CB -0.396 68.580 68.868 0.181 0.000 0.871 390 T HN 0.475 nan 8.240 nan 0.000 0.454 391 H N 0.863 120.064 119.070 0.218 0.000 2.321 391 H HA -0.045 4.509 4.556 -0.003 0.000 0.300 391 H C 2.050 177.493 175.328 0.191 0.000 1.087 391 H CA 1.200 57.352 56.048 0.173 0.000 1.319 391 H CB -0.068 29.769 29.762 0.125 0.000 1.379 391 H HN 0.181 nan 8.280 nan 0.000 0.501 392 I N 0.859 121.547 120.570 0.196 0.000 2.315 392 I HA -0.228 3.940 4.170 -0.003 0.000 0.248 392 I C 1.501 177.724 176.117 0.177 0.000 1.117 392 I CA 0.590 61.977 61.300 0.145 0.000 1.404 392 I CB -1.346 36.879 38.000 0.375 0.000 1.071 392 I HN 0.210 nan 8.210 nan 0.000 0.419 398 K N 0.746 120.967 120.400 -0.297 0.000 2.062 398 K HA -0.060 4.258 4.320 -0.003 0.000 0.205 398 K C 0.602 177.151 176.600 -0.084 0.000 1.051 398 K CA 2.224 58.424 56.287 -0.144 0.000 0.941 398 K CB 0.149 32.589 32.500 -0.100 0.000 0.719 398 K HN 0.180 nan 8.250 nan 0.000 0.440 399 D N -0.769 119.587 120.400 -0.073 0.000 2.366 399 D HA 0.058 4.696 4.640 -0.003 0.000 0.205 399 D C 0.963 177.301 176.300 0.064 0.000 1.022 399 D CA 0.431 54.427 54.000 -0.006 0.000 0.868 399 D CB 0.968 41.764 40.800 -0.008 0.000 0.953 399 D HN 0.122 nan 8.370 nan 0.000 0.514 400 S N -0.712 115.048 115.700 0.100 0.000 2.663 400 S HA -0.007 4.461 4.470 -0.003 0.000 0.247 400 S C 1.415 176.264 174.600 0.415 0.000 1.074 400 S CA -0.505 57.885 58.200 0.316 0.000 0.955 400 S CB 0.385 63.803 63.200 0.364 0.000 0.901 400 S HN 0.135 nan 8.310 nan 0.000 0.505 401 Y N 3.616 123.926 120.300 0.017 0.000 2.097 401 Y HA -0.161 4.387 4.550 -0.004 0.000 0.282 401 Y C 2.426 178.312 175.900 -0.023 0.000 1.152 401 Y CA 1.454 59.492 58.100 -0.103 0.000 1.136 401 Y CB -0.926 37.247 38.460 -0.477 0.000 0.975 401 Y HN 0.233 nan 8.280 nan 0.000 0.498 402 A N 0.457 123.147 122.820 -0.216 0.000 1.902 402 A HA -0.191 4.127 4.320 -0.003 0.000 0.217 402 A C 2.343 179.802 177.584 -0.209 0.000 1.181 402 A CA 1.838 53.687 52.037 -0.314 0.000 0.623 402 A CB -0.657 18.243 19.000 -0.166 0.000 0.818 402 A HN 0.551 nan 8.150 nan 0.000 0.443 403 R N -2.112 118.358 120.500 -0.050 0.000 2.096 403 R HA -0.157 4.181 4.340 -0.003 0.000 0.235 403 R C 2.147 178.323 176.300 -0.207 0.000 1.127 403 R CA 1.628 57.736 56.100 0.013 0.000 0.968 403 R CB -0.541 29.907 30.300 0.247 0.000 0.861 403 R HN 0.728 nan 8.270 nan 0.000 0.440 404 Y N 1.598 121.586 120.300 -0.520 0.000 2.145 404 Y HA -0.176 4.371 4.550 -0.006 0.000 0.286 404 Y C 1.812 177.398 175.900 -0.524 0.000 1.145 404 Y CA 1.445 58.947 58.100 -0.996 0.000 1.148 404 Y CB -0.335 37.866 38.460 -0.431 0.000 0.981 404 Y HN -0.065 nan 8.280 nan 0.000 0.507 405 L N 0.166 120.983 121.223 -0.678 0.000 2.191 405 L HA -0.195 4.143 4.340 -0.003 0.000 0.212 405 L C 1.953 178.599 176.870 -0.374 0.000 1.103 405 L CA 1.561 55.930 54.840 -0.785 0.000 0.769 405 L CB -0.442 41.179 42.059 -0.730 0.000 0.908 405 L HN 0.182 nan 8.230 nan 0.000 0.438 406 K N -0.322 119.908 120.400 -0.284 0.000 2.404 406 K HA 0.055 4.373 4.320 -0.003 0.000 0.194 406 K C 0.936 177.479 176.600 -0.097 0.000 1.023 406 K CA -0.046 56.159 56.287 -0.137 0.000 1.094 406 K CB 0.275 32.718 32.500 -0.095 0.000 0.841 406 K HN 0.284 nan 8.250 nan 0.000 0.523 407 S N 0.414 116.010 115.700 -0.172 0.000 2.652 407 S HA 0.214 4.682 4.470 -0.003 0.000 0.270 407 S C -2.089 172.491 174.600 -0.033 0.000 1.243 407 S CA -1.298 56.861 58.200 -0.068 0.000 0.999 407 S CB 1.360 64.495 63.200 -0.108 0.000 0.973 407 S HN -0.229 nan 8.310 nan 0.000 0.544 408 P HA 0.054 nan 4.420 nan 0.000 0.219 408 P C 1.279 178.593 177.300 0.023 0.000 1.150 408 P CA 0.778 63.891 63.100 0.021 0.000 0.814 408 P CB -0.046 31.679 31.700 0.042 0.000 0.787 409 I N -2.180 118.435 120.570 0.076 0.000 2.179 409 I HA -0.280 3.888 4.170 -0.003 0.000 0.242 409 I C 2.378 178.544 176.117 0.083 0.000 1.088 409 I CA 1.577 62.956 61.300 0.130 0.000 1.357 409 I CB -0.580 37.597 38.000 0.296 0.000 1.051 409 I HN -0.042 nan 8.210 nan 0.000 0.409 410 Y N 1.967 122.139 120.300 -0.212 0.000 2.109 410 Y HA -0.225 4.323 4.550 -0.004 0.000 0.285 410 Y C 2.518 178.340 175.900 -0.130 0.000 1.131 410 Y CA 1.560 59.492 58.100 -0.279 0.000 1.121 410 Y CB -0.335 37.677 38.460 -0.746 0.000 0.987 410 Y HN -0.081 nan 8.280 nan 0.000 0.495 411 K N 0.547 120.815 120.400 -0.221 0.000 2.127 411 K HA -0.199 4.119 4.320 -0.003 0.000 0.208 411 K C 0.927 177.393 176.600 -0.223 0.000 1.047 411 K CA 1.518 57.663 56.287 -0.237 0.000 0.927 411 K CB -0.238 32.210 32.500 -0.087 0.000 0.716 411 K HN 0.466 nan 8.250 nan 0.000 0.450 415 A N 0.332 123.031 122.820 -0.202 0.000 1.933 415 A HA -0.130 4.188 4.320 -0.003 0.000 0.218 415 A C 2.026 179.548 177.584 -0.103 0.000 1.175 415 A CA 2.023 53.982 52.037 -0.129 0.000 0.628 415 A CB -0.394 18.544 19.000 -0.103 0.000 0.814 415 A HN 0.479 nan 8.150 nan 0.000 0.444 416 K N -0.309 120.029 120.400 -0.102 0.000 2.228 416 K HA 0.212 4.530 4.320 -0.003 0.000 0.202 416 K C 0.903 177.458 176.600 -0.076 0.000 1.051 416 K CA 0.404 56.648 56.287 -0.072 0.000 0.960 416 K CB -0.196 32.273 32.500 -0.051 0.000 0.743 416 K HN 0.435 nan 8.250 nan 0.000 0.458 417 A N 2.369 125.124 122.820 -0.108 0.000 2.477 417 A HA 0.296 4.614 4.320 -0.003 0.000 0.246 417 A C 0.235 177.762 177.584 -0.094 0.000 1.078 417 A CA -0.250 51.721 52.037 -0.110 0.000 0.770 417 A CB -0.283 18.613 19.000 -0.173 0.000 1.011 417 A HN 0.401 nan 8.150 nan 0.000 0.494 418 I N -0.910 119.617 120.570 -0.073 0.000 2.797 418 I HA 0.609 4.777 4.170 -0.003 0.000 0.307 418 I C -0.075 176.008 176.117 -0.057 0.000 1.033 418 I CA -0.816 60.448 61.300 -0.060 0.000 1.071 418 I CB 1.976 39.950 38.000 -0.043 0.000 1.255 418 I HN 0.706 nan 8.210 nan 0.000 0.445 419 E N 5.018 125.188 120.200 -0.050 0.000 2.052 419 E HA 0.378 4.726 4.350 -0.003 0.000 0.283 419 E C -2.033 174.546 176.600 -0.033 0.000 1.071 419 E CA -1.572 54.802 56.400 -0.044 0.000 0.851 419 E CB 0.394 30.070 29.700 -0.040 0.000 1.066 419 E HN 0.538 nan 8.360 nan 0.000 0.396 420 P HA 0.000 nan 4.420 nan 0.000 0.216 420 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 420 P CB 0.000 31.687 31.700 -0.021 0.000 0.726