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 1uov_1_A DATA FIRST_RESID 270 DATA SEQUENCE LEKLGDICFS LRYVPTAGKL TVVILEAKNL KKMDVGGLSD PYVKIHLMQN DATA SEQUENCE GKRLKKKKTT IKKNTLNPYY NESFSFEVPF EQIQKVQVVV TVLDYDKIGK DATA SEQUENCE NDAIGKVFVG YNSTGAELRH WSDMLANPRR PIAQWHTLQV EEEVDAMLAV 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 270 L HA 0.000 nan 4.340 nan 0.000 0.249 270 L C 0.000 176.873 176.870 0.005 0.000 1.165 270 L CA 0.000 54.841 54.840 0.002 0.000 0.813 270 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 271 E N 2.404 122.610 120.200 0.011 0.000 2.479 271 E HA -0.024 4.325 4.350 -0.000 0.000 0.193 271 E C 1.128 177.737 176.600 0.015 0.000 1.049 271 E CA 0.642 57.049 56.400 0.013 0.000 0.870 271 E CB 0.295 30.005 29.700 0.016 0.000 0.944 271 E HN 0.295 nan 8.360 nan 0.000 0.492 272 K N -0.154 120.255 120.400 0.014 0.000 3.192 272 K HA -0.195 4.125 4.320 -0.000 0.000 0.278 272 K C -0.421 176.192 176.600 0.022 0.000 1.164 272 K CA 1.020 57.315 56.287 0.014 0.000 0.816 272 K CB -1.961 30.544 32.500 0.009 0.000 1.256 272 K HN 0.362 nan 8.250 nan 0.000 0.497 273 L N -0.369 120.872 121.223 0.030 0.000 2.354 273 L HA 0.287 4.627 4.340 -0.000 0.000 0.212 273 L C 1.371 178.272 176.870 0.052 0.000 1.091 273 L CA 0.563 55.426 54.840 0.039 0.000 0.828 273 L CB 0.326 42.410 42.059 0.042 0.000 0.973 273 L HN 0.692 nan 8.230 nan 0.000 0.461 274 G N -0.314 108.520 108.800 0.056 0.000 2.343 274 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.562 274 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.562 274 G C -1.935 173.031 174.900 0.110 0.000 1.269 274 G CA -0.847 44.297 45.100 0.074 0.000 1.011 274 G HN -0.008 nan 8.290 nan 0.000 0.498 275 D N -0.804 119.695 120.400 0.165 0.000 2.601 275 D HA 0.661 5.301 4.640 -0.000 0.000 0.230 275 D C -0.865 175.710 176.300 0.460 0.000 1.106 275 D CA -0.294 53.878 54.000 0.287 0.000 0.873 275 D CB 2.872 43.787 40.800 0.191 0.000 1.515 275 D HN 0.610 nan 8.370 nan 0.000 0.468 276 I N 0.376 121.240 120.570 0.490 0.000 2.582 276 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 276 I C -1.507 174.662 176.117 0.087 0.000 1.066 276 I CA -0.427 61.075 61.300 0.336 0.000 1.053 276 I CB 1.665 39.850 38.000 0.308 0.000 1.241 276 I HN 0.436 nan 8.210 nan 0.000 0.421 277 C N 8.403 127.441 119.300 -0.437 0.000 2.298 277 C HA 0.849 5.309 4.460 -0.000 0.000 0.323 277 C C -0.802 174.052 174.990 -0.226 0.000 1.284 277 C CA -0.473 58.035 59.018 -0.850 0.000 1.577 277 C CB -0.440 26.182 27.740 -1.863 0.000 2.249 277 C HN 0.641 nan 8.230 nan 0.000 0.497 278 F N 3.647 123.545 119.950 -0.086 0.000 2.626 278 F HA 0.798 5.325 4.527 -0.000 0.000 0.311 278 F C -0.338 175.557 175.800 0.158 0.000 1.088 278 F CA -0.739 57.285 58.000 0.039 0.000 0.949 278 F CB 0.823 39.863 39.000 0.068 0.000 1.322 278 F HN 0.505 nan 8.300 nan 0.000 0.461 279 S N 1.932 117.850 115.700 0.363 0.000 2.608 279 S HA 0.876 5.346 4.470 -0.000 0.000 0.291 279 S C -1.121 173.703 174.600 0.373 0.000 1.146 279 S CA -0.720 57.675 58.200 0.325 0.000 1.043 279 S CB 1.600 64.912 63.200 0.187 0.000 1.037 279 S HN 0.796 nan 8.310 nan 0.000 0.520 280 L N 1.384 122.783 121.223 0.293 0.000 2.370 280 L HA 0.708 5.048 4.340 -0.000 0.000 0.266 280 L C -0.044 176.902 176.870 0.127 0.000 1.002 280 L CA -0.729 54.215 54.840 0.173 0.000 0.818 280 L CB 2.164 44.230 42.059 0.011 0.000 1.325 280 L HN 0.803 nan 8.230 nan 0.000 0.418 281 R N 1.724 122.289 120.500 0.109 0.000 2.548 281 R HA 0.438 4.777 4.340 -0.000 0.000 0.280 281 R C -2.222 174.156 176.300 0.129 0.000 1.061 281 R CA -0.645 55.509 56.100 0.089 0.000 0.915 281 R CB 2.147 32.491 30.300 0.074 0.000 1.210 281 R HN 0.539 nan 8.270 nan 0.000 0.442 282 Y N 3.563 123.829 120.300 -0.056 0.000 2.391 282 Y HA 0.470 5.019 4.550 -0.000 0.000 0.341 282 Y C -1.422 174.461 175.900 -0.028 0.000 0.965 282 Y CA -0.717 57.350 58.100 -0.055 0.000 1.067 282 Y CB 1.960 40.338 38.460 -0.136 0.000 1.199 282 Y HN 0.261 nan 8.280 nan 0.000 0.450 283 V N 9.829 129.331 119.914 -0.687 0.000 2.304 283 V HA 0.256 4.376 4.120 -0.000 0.000 0.278 283 V C -2.006 173.630 176.094 -0.763 0.000 1.018 283 V CA -1.578 60.414 62.300 -0.512 0.000 0.814 283 V CB 1.240 32.907 31.823 -0.260 0.000 1.021 283 V HN 0.726 nan 8.190 nan 0.000 0.440 284 P HA -0.111 nan 4.420 nan 0.000 0.215 284 P C 1.765 178.994 177.300 -0.118 0.000 1.153 284 P CA 1.413 64.330 63.100 -0.305 0.000 0.853 284 P CB 0.211 31.853 31.700 -0.097 0.000 0.788 285 T N -0.653 113.822 114.554 -0.132 0.000 2.746 285 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 285 T C 1.824 176.522 174.700 -0.002 0.000 1.039 285 T CA 1.784 63.853 62.100 -0.053 0.000 1.142 285 T CB -0.840 67.987 68.868 -0.068 0.000 0.866 285 T HN 0.075 nan 8.240 nan 0.000 0.444 286 A N 0.219 123.004 122.820 -0.058 0.000 2.123 286 A HA 0.494 4.814 4.320 -0.000 0.000 0.214 286 A C 1.807 179.389 177.584 -0.002 0.000 1.152 286 A CA 0.842 52.862 52.037 -0.029 0.000 0.728 286 A CB -0.701 18.267 19.000 -0.054 0.000 0.814 286 A HN 0.757 nan 8.150 nan 0.000 0.464 287 G N -0.157 108.623 108.800 -0.033 0.000 2.295 287 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.287 287 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.287 287 G C 0.040 174.997 174.900 0.095 0.000 1.055 287 G CA 0.753 45.899 45.100 0.077 0.000 0.922 287 G HN 0.747 nan 8.290 nan 0.000 0.503 288 K N -0.148 120.211 120.400 -0.069 0.000 2.293 288 K HA 0.629 4.949 4.320 -0.000 0.000 0.267 288 K C -0.478 176.205 176.600 0.138 0.000 1.010 288 K CA -1.141 55.174 56.287 0.047 0.000 0.875 288 K CB 0.723 33.216 32.500 -0.012 0.000 1.106 288 K HN 0.186 nan 8.250 nan 0.000 0.450 289 L N 4.052 125.465 121.223 0.317 0.000 2.280 289 L HA 0.430 4.770 4.340 -0.000 0.000 0.287 289 L C -1.167 175.891 176.870 0.314 0.000 1.023 289 L CA 0.266 55.341 54.840 0.392 0.000 0.819 289 L CB 1.698 44.017 42.059 0.434 0.000 1.212 289 L HN 0.570 nan 8.230 nan 0.000 0.420 290 T N 4.604 119.297 114.554 0.231 0.000 2.807 290 T HA 0.650 5.000 4.350 -0.000 0.000 0.279 290 T C -0.782 174.047 174.700 0.215 0.000 0.993 290 T CA -0.421 61.790 62.100 0.185 0.000 0.970 290 T CB 1.566 70.496 68.868 0.104 0.000 0.950 290 T HN 0.327 nan 8.240 nan 0.000 0.441 291 V N 3.798 123.860 119.914 0.247 0.000 2.444 291 V HA 0.471 4.590 4.120 -0.000 0.000 0.294 291 V C -0.327 175.918 176.094 0.251 0.000 1.022 291 V CA -0.818 61.633 62.300 0.252 0.000 0.850 291 V CB 1.748 33.712 31.823 0.235 0.000 0.992 291 V HN 0.717 nan 8.190 nan 0.000 0.426 292 V N 5.771 125.823 119.914 0.231 0.000 2.357 292 V HA 0.426 4.546 4.120 -0.000 0.000 0.284 292 V C 0.000 176.239 176.094 0.241 0.000 1.018 292 V CA -0.595 61.822 62.300 0.194 0.000 0.841 292 V CB 1.604 33.502 31.823 0.125 0.000 0.991 292 V HN 0.601 nan 8.190 nan 0.000 0.437 293 I N 6.244 126.960 120.570 0.243 0.000 2.436 293 I HA 0.176 4.346 4.170 -0.000 0.000 0.289 293 I C 0.908 177.150 176.117 0.208 0.000 1.083 293 I CA 0.434 61.852 61.300 0.196 0.000 1.372 293 I CB 0.723 38.770 38.000 0.078 0.000 1.408 293 I HN 0.599 nan 8.210 nan 0.000 0.516 294 L N 5.420 126.738 121.223 0.158 0.000 2.187 294 L HA 0.156 4.496 4.340 -0.000 0.000 0.197 294 L C 0.861 177.791 176.870 0.100 0.000 1.090 294 L CA 0.695 55.597 54.840 0.104 0.000 0.781 294 L CB 0.022 42.071 42.059 -0.017 0.000 0.956 294 L HN 0.678 nan 8.230 nan 0.000 0.463 295 E N -0.448 119.734 120.200 -0.030 0.000 2.416 295 E HA 0.623 4.972 4.350 -0.000 0.000 0.280 295 E C -1.727 174.873 176.600 0.000 0.000 1.055 295 E CA -0.857 55.463 56.400 -0.133 0.000 0.825 295 E CB 2.197 31.501 29.700 -0.660 0.000 1.312 295 E HN -0.017 nan 8.360 nan 0.000 0.452 296 A N 1.126 124.015 122.820 0.116 0.000 2.423 296 A HA 0.800 5.119 4.320 -0.000 0.000 0.304 296 A C -0.981 176.740 177.584 0.228 0.000 1.104 296 A CA -0.648 51.543 52.037 0.257 0.000 0.757 296 A CB 1.577 20.734 19.000 0.262 0.000 1.313 296 A HN 0.699 nan 8.150 nan 0.000 0.423 297 K N 0.260 120.820 120.400 0.266 0.000 2.509 297 K HA 0.562 4.882 4.320 -0.000 0.000 0.266 297 K C -0.722 175.925 176.600 0.078 0.000 0.987 297 K CA -0.886 55.478 56.287 0.129 0.000 0.868 297 K CB 1.083 33.610 32.500 0.045 0.000 1.421 297 K HN 0.475 nan 8.250 nan 0.000 0.444 298 N N 0.369 119.095 118.700 0.044 0.000 2.725 298 N HA -0.169 4.570 4.740 -0.000 0.000 0.249 298 N C -0.637 174.901 175.510 0.047 0.000 1.103 298 N CA 0.733 53.798 53.050 0.027 0.000 0.707 298 N CB -1.432 37.050 38.487 -0.009 0.000 1.043 298 N HN 0.579 nan 8.380 nan 0.000 0.553 299 L N 0.443 121.706 121.223 0.067 0.000 2.461 299 L HA 0.106 4.446 4.340 -0.000 0.000 0.272 299 L C 1.371 178.274 176.870 0.055 0.000 1.197 299 L CA -0.038 54.844 54.840 0.071 0.000 0.836 299 L CB 0.431 42.544 42.059 0.089 0.000 1.105 299 L HN 0.092 nan 8.230 nan 0.000 0.477 300 K N 2.717 123.146 120.400 0.049 0.000 2.485 300 K HA 0.022 4.342 4.320 -0.000 0.000 0.277 300 K C -0.420 176.206 176.600 0.043 0.000 0.990 300 K CA -0.093 56.218 56.287 0.040 0.000 0.994 300 K CB 0.486 33.007 32.500 0.034 0.000 0.906 300 K HN 0.400 nan 8.250 nan 0.000 0.488 301 K N 4.301 124.723 120.400 0.037 0.000 2.339 301 K HA 0.098 4.417 4.320 -0.000 0.000 0.286 301 K C 0.348 176.970 176.600 0.036 0.000 1.050 301 K CA -0.107 56.204 56.287 0.039 0.000 0.956 301 K CB 0.725 33.245 32.500 0.033 0.000 0.990 301 K HN 0.496 nan 8.250 nan 0.000 0.475 302 M N 1.550 121.176 119.600 0.043 0.000 2.300 302 M HA 0.188 4.668 4.480 -0.000 0.000 0.313 302 M C -0.735 175.586 176.300 0.035 0.000 0.988 302 M CA 0.220 55.543 55.300 0.039 0.000 1.012 302 M CB 0.235 32.864 32.600 0.047 0.000 1.586 302 M HN 0.543 nan 8.290 nan 0.000 0.562 303 D N -0.366 120.056 120.400 0.036 0.000 2.547 303 D HA 0.309 4.948 4.640 -0.000 0.000 0.231 303 D C 0.982 177.298 176.300 0.026 0.000 1.099 303 D CA -0.368 53.650 54.000 0.031 0.000 0.901 303 D CB 3.181 44.005 40.800 0.041 0.000 1.478 303 D HN -0.294 nan 8.370 nan 0.000 0.471 304 V N 1.103 121.029 119.914 0.021 0.000 2.913 304 V HA -0.085 4.035 4.120 -0.000 0.000 0.260 304 V C 2.201 178.308 176.094 0.021 0.000 1.098 304 V CA 2.109 64.420 62.300 0.018 0.000 1.121 304 V CB -0.464 31.367 31.823 0.014 0.000 0.714 304 V HN 0.775 nan 8.190 nan 0.000 0.487 305 G N -0.253 108.563 108.800 0.025 0.000 2.559 305 G HA2 0.210 4.170 3.960 -0.000 0.000 0.216 305 G HA3 0.210 4.170 3.960 -0.000 0.000 0.216 305 G C 1.328 176.245 174.900 0.028 0.000 1.126 305 G CA 0.853 45.969 45.100 0.027 0.000 0.778 305 G HN 0.939 nan 8.290 nan 0.000 0.543 306 G N -1.435 107.383 108.800 0.029 0.000 2.179 306 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 306 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 306 G C 0.314 175.236 174.900 0.036 0.000 0.990 306 G CA 0.352 45.470 45.100 0.029 0.000 0.646 306 G HN 0.481 nan 8.290 nan 0.000 0.517 307 L N -0.592 120.657 121.223 0.043 0.000 2.305 307 L HA 0.930 5.270 4.340 -0.000 0.000 0.261 307 L C 0.482 177.390 176.870 0.063 0.000 1.100 307 L CA -1.016 53.856 54.840 0.053 0.000 1.073 307 L CB 1.781 43.874 42.059 0.057 0.000 1.656 307 L HN 0.119 nan 8.230 nan 0.000 0.536 308 S N -1.557 114.191 115.700 0.079 0.000 2.638 308 S HA 0.406 4.876 4.470 -0.000 0.000 0.274 308 S C -1.766 172.912 174.600 0.129 0.000 1.157 308 S CA -0.695 57.564 58.200 0.099 0.000 0.826 308 S CB 2.047 65.305 63.200 0.096 0.000 1.139 308 S HN 0.505 nan 8.310 nan 0.000 0.474 309 D N 2.692 123.197 120.400 0.176 0.000 2.502 309 D HA 0.265 4.905 4.640 -0.000 0.000 0.301 309 D C -2.688 173.794 176.300 0.303 0.000 1.202 309 D CA -1.049 53.090 54.000 0.231 0.000 0.878 309 D CB 1.107 42.087 40.800 0.299 0.000 1.062 309 D HN 0.186 nan 8.370 nan 0.000 0.499 310 P HA 0.155 nan 4.420 nan 0.000 0.279 310 P C -0.846 176.727 177.300 0.455 0.000 1.239 310 P CA -0.219 63.059 63.100 0.298 0.000 0.789 310 P CB 0.701 32.555 31.700 0.257 0.000 0.933 311 Y N 0.008 120.430 120.300 0.204 0.000 2.638 311 Y HA 0.764 5.314 4.550 -0.000 0.000 0.339 311 Y C -1.520 174.358 175.900 -0.036 0.000 1.084 311 Y CA -1.501 56.675 58.100 0.126 0.000 1.068 311 Y CB 0.946 39.464 38.460 0.096 0.000 1.294 311 Y HN 0.077 nan 8.280 nan 0.000 0.480 312 V N 1.992 121.807 119.914 -0.166 0.000 2.588 312 V HA 0.447 4.567 4.120 -0.000 0.000 0.304 312 V C -0.725 175.231 176.094 -0.230 0.000 1.042 312 V CA -1.189 60.929 62.300 -0.303 0.000 0.877 312 V CB 1.612 33.182 31.823 -0.421 0.000 0.996 312 V HN 0.737 nan 8.190 nan 0.000 0.425 313 K N 4.675 124.929 120.400 -0.242 0.000 2.164 313 K HA 0.748 5.068 4.320 -0.000 0.000 0.258 313 K C -1.179 175.244 176.600 -0.294 0.000 0.951 313 K CA -0.581 55.560 56.287 -0.243 0.000 0.844 313 K CB 2.330 34.737 32.500 -0.155 0.000 1.099 313 K HN 0.520 nan 8.250 nan 0.000 0.435 314 I N 2.787 123.127 120.570 -0.383 0.000 2.436 314 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 314 I C -0.362 175.567 176.117 -0.312 0.000 1.010 314 I CA -0.804 60.326 61.300 -0.284 0.000 1.098 314 I CB 1.312 39.182 38.000 -0.218 0.000 1.266 314 I HN 0.433 nan 8.210 nan 0.000 0.434 315 H N 5.712 124.701 119.070 -0.134 0.000 2.489 315 H HA 0.392 4.947 4.556 -0.000 0.000 0.343 315 H C -1.011 174.147 175.328 -0.283 0.000 1.086 315 H CA -0.858 55.105 56.048 -0.142 0.000 1.198 315 H CB 3.043 32.728 29.762 -0.129 0.000 1.490 315 H HN 0.330 nan 8.280 nan 0.000 0.504 316 L N 3.826 124.894 121.223 -0.258 0.000 2.276 316 L HA 0.356 4.696 4.340 -0.000 0.000 0.286 316 L C -0.657 176.105 176.870 -0.181 0.000 1.061 316 L CA 0.100 54.706 54.840 -0.390 0.000 0.807 316 L CB 0.343 42.053 42.059 -0.582 0.000 1.177 316 L HN 0.555 nan 8.230 nan 0.000 0.429 317 M N 4.812 124.298 119.600 -0.190 0.000 2.591 317 M HA 0.484 4.964 4.480 -0.000 0.000 0.306 317 M C -1.092 175.118 176.300 -0.150 0.000 1.190 317 M CA -0.584 54.620 55.300 -0.160 0.000 0.889 317 M CB 2.371 34.849 32.600 -0.203 0.000 1.728 317 M HN 0.602 nan 8.290 nan 0.000 0.458 318 Q N 1.400 121.126 119.800 -0.123 0.000 2.309 318 Q HA 0.280 4.620 4.340 -0.000 0.000 0.273 318 Q C -0.718 175.225 176.000 -0.096 0.000 1.040 318 Q CA -0.369 55.368 55.803 -0.110 0.000 0.834 318 Q CB 1.547 30.225 28.738 -0.101 0.000 1.345 318 Q HN 0.784 nan 8.270 nan 0.000 0.414 319 N N 2.248 120.900 118.700 -0.080 0.000 2.716 319 N HA -0.253 4.486 4.740 -0.000 0.000 0.250 319 N C 0.381 175.847 175.510 -0.075 0.000 1.033 319 N CA 2.188 55.202 53.050 -0.061 0.000 0.727 319 N CB -1.135 37.318 38.487 -0.058 0.000 0.950 319 N HN 1.081 nan 8.380 nan 0.000 0.541 320 G N -1.695 107.043 108.800 -0.104 0.000 2.179 320 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 320 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 320 G C -0.264 174.567 174.900 -0.115 0.000 0.977 320 G CA 0.707 45.736 45.100 -0.117 0.000 0.641 320 G HN 0.466 nan 8.290 nan 0.000 0.533 321 K N 0.660 120.998 120.400 -0.104 0.000 2.206 321 K HA 0.491 4.811 4.320 -0.000 0.000 0.264 321 K C 0.387 176.930 176.600 -0.096 0.000 0.967 321 K CA -0.832 55.402 56.287 -0.089 0.000 0.844 321 K CB 1.397 33.858 32.500 -0.065 0.000 1.099 321 K HN 0.314 nan 8.250 nan 0.000 0.441 322 R N 2.932 123.377 120.500 -0.091 0.000 2.296 322 R HA 0.160 4.500 4.340 -0.000 0.000 0.323 322 R C 1.095 177.389 176.300 -0.011 0.000 1.067 322 R CA 0.019 56.083 56.100 -0.061 0.000 0.946 322 R CB 0.237 30.492 30.300 -0.075 0.000 0.991 322 R HN 0.502 nan 8.270 nan 0.000 0.448 323 L N 1.797 123.017 121.223 -0.005 0.000 2.286 323 L HA 0.169 4.509 4.340 -0.000 0.000 0.203 323 L C 0.459 177.362 176.870 0.055 0.000 1.068 323 L CA 0.811 55.658 54.840 0.011 0.000 0.811 323 L CB 0.036 42.087 42.059 -0.013 0.000 0.989 323 L HN 0.370 nan 8.230 nan 0.000 0.467 324 K N 0.908 121.358 120.400 0.084 0.000 2.532 324 K HA 0.464 4.784 4.320 -0.000 0.000 0.265 324 K C -1.347 175.349 176.600 0.160 0.000 0.948 324 K CA -0.556 55.825 56.287 0.156 0.000 0.842 324 K CB 2.862 35.539 32.500 0.296 0.000 1.392 324 K HN -0.033 nan 8.250 nan 0.000 0.436 325 K N 0.627 121.091 120.400 0.106 0.000 2.469 325 K HA 0.601 4.920 4.320 -0.000 0.000 0.254 325 K C -0.753 175.797 176.600 -0.082 0.000 0.939 325 K CA -1.106 55.135 56.287 -0.078 0.000 0.812 325 K CB 2.226 34.585 32.500 -0.235 0.000 1.301 325 K HN 0.192 nan 8.250 nan 0.000 0.433 326 K N 1.639 121.912 120.400 -0.211 0.000 2.482 326 K HA 0.456 4.775 4.320 -0.000 0.000 0.257 326 K C -1.323 175.020 176.600 -0.429 0.000 0.969 326 K CA -0.945 55.145 56.287 -0.329 0.000 0.842 326 K CB 2.464 34.612 32.500 -0.587 0.000 1.359 326 K HN 0.878 nan 8.250 nan 0.000 0.441 327 K N -1.340 118.839 120.400 -0.369 0.000 2.532 327 K HA 0.392 4.711 4.320 -0.000 0.000 0.265 327 K C -0.314 176.238 176.600 -0.080 0.000 0.948 327 K CA -0.717 55.425 56.287 -0.242 0.000 0.842 327 K CB 1.520 34.011 32.500 -0.016 0.000 1.392 327 K HN 0.618 nan 8.250 nan 0.000 0.436 328 T N -1.100 113.456 114.554 0.004 0.000 2.788 328 T HA 0.229 4.579 4.350 -0.000 0.000 0.280 328 T C 0.720 175.530 174.700 0.183 0.000 0.984 328 T CA -0.155 62.066 62.100 0.201 0.000 0.972 328 T CB 0.773 69.663 68.868 0.037 0.000 1.039 328 T HN 0.754 nan 8.240 nan 0.000 0.530 329 T N -0.757 113.930 114.554 0.221 0.000 2.734 329 T HA 0.383 4.733 4.350 -0.000 0.000 0.314 329 T C 0.240 175.077 174.700 0.229 0.000 1.057 329 T CA -0.719 61.472 62.100 0.152 0.000 1.047 329 T CB -0.291 68.660 68.868 0.138 0.000 0.991 329 T HN 0.565 nan 8.240 nan 0.000 0.540 330 I N 1.663 122.282 120.570 0.083 0.000 2.353 330 I HA 0.334 4.503 4.170 -0.000 0.000 0.293 330 I C 0.362 176.544 176.117 0.107 0.000 0.992 330 I CA -0.974 60.391 61.300 0.110 0.000 1.268 330 I CB 1.222 39.123 38.000 -0.166 0.000 1.387 330 I HN 0.417 nan 8.210 nan 0.000 0.478 331 K N 6.393 126.890 120.400 0.162 0.000 2.213 331 K HA 0.408 4.728 4.320 -0.000 0.000 0.270 331 K C -0.589 176.064 176.600 0.089 0.000 1.002 331 K CA -0.872 55.453 56.287 0.063 0.000 0.868 331 K CB 1.282 33.759 32.500 -0.038 0.000 1.093 331 K HN 0.290 nan 8.250 nan 0.000 0.454 332 K N 2.279 122.716 120.400 0.062 0.000 2.205 332 K HA 0.179 4.498 4.320 -0.000 0.000 0.279 332 K C -0.073 176.572 176.600 0.074 0.000 1.027 332 K CA -0.405 55.931 56.287 0.081 0.000 0.932 332 K CB 0.445 32.982 32.500 0.062 0.000 1.032 332 K HN 0.517 nan 8.250 nan 0.000 0.466 333 N N 0.661 119.414 118.700 0.089 0.000 2.708 333 N HA -0.180 4.560 4.740 -0.000 0.000 0.255 333 N C -0.749 174.800 175.510 0.066 0.000 1.046 333 N CA 1.048 54.142 53.050 0.073 0.000 0.715 333 N CB -0.939 37.584 38.487 0.060 0.000 0.895 333 N HN 0.714 nan 8.380 nan 0.000 0.545 334 T N -0.861 113.739 114.554 0.076 0.000 2.982 334 T HA 0.555 4.905 4.350 -0.000 0.000 0.321 334 T C 0.555 175.306 174.700 0.084 0.000 1.229 334 T CA -0.699 61.445 62.100 0.073 0.000 1.044 334 T CB 0.930 69.838 68.868 0.067 0.000 1.184 334 T HN 0.130 nan 8.240 nan 0.000 0.477 335 L N 3.211 124.482 121.223 0.079 0.000 2.640 335 L HA 0.457 4.797 4.340 -0.000 0.000 0.230 335 L C 0.723 177.647 176.870 0.091 0.000 1.123 335 L CA -0.058 54.831 54.840 0.082 0.000 0.900 335 L CB 0.052 42.151 42.059 0.066 0.000 1.146 335 L HN 0.559 nan 8.230 nan 0.000 0.484 336 N N 1.086 119.844 118.700 0.096 0.000 2.687 336 N HA 0.226 4.966 4.740 -0.000 0.000 0.275 336 N C -2.715 172.856 175.510 0.101 0.000 1.789 336 N CA -0.712 52.401 53.050 0.106 0.000 0.806 336 N CB 1.357 39.925 38.487 0.135 0.000 1.256 336 N HN -0.008 nan 8.380 nan 0.000 0.500 337 P HA 0.162 nan 4.420 nan 0.000 0.275 337 P C -0.939 176.225 177.300 -0.228 0.000 1.227 337 P CA 0.168 63.205 63.100 -0.105 0.000 0.781 337 P CB 0.810 32.376 31.700 -0.222 0.000 0.906 338 Y N 1.345 121.476 120.300 -0.281 0.000 2.377 338 Y HA 0.269 4.819 4.550 -0.000 0.000 0.339 338 Y C 0.903 176.587 175.900 -0.360 0.000 1.011 338 Y CA -0.192 57.803 58.100 -0.175 0.000 1.093 338 Y CB 1.669 40.099 38.460 -0.049 0.000 1.201 338 Y HN 0.349 nan 8.280 nan 0.000 0.455 339 Y N -0.088 120.317 120.300 0.176 0.000 2.740 339 Y HA 0.067 4.617 4.550 -0.000 0.000 0.257 339 Y C 1.022 176.993 175.900 0.118 0.000 1.064 339 Y CA -0.174 58.010 58.100 0.140 0.000 1.351 339 Y CB 0.004 38.545 38.460 0.135 0.000 1.439 339 Y HN 0.637 nan 8.280 nan 0.000 0.488 340 N N 1.751 120.623 118.700 0.287 0.000 2.714 340 N HA -0.215 4.525 4.740 -0.000 0.000 0.253 340 N C -1.383 174.191 175.510 0.107 0.000 1.024 340 N CA 0.638 53.789 53.050 0.168 0.000 0.726 340 N CB -1.053 37.511 38.487 0.128 0.000 0.908 340 N HN 0.542 nan 8.380 nan 0.000 0.542 341 E N -0.091 120.179 120.200 0.117 0.000 2.176 341 E HA 0.397 4.747 4.350 -0.000 0.000 0.267 341 E C -0.779 175.669 176.600 -0.254 0.000 0.893 341 E CA -0.702 55.660 56.400 -0.062 0.000 0.761 341 E CB 1.564 31.308 29.700 0.073 0.000 1.133 341 E HN 0.241 nan 8.360 nan 0.000 0.409 342 S N 2.919 118.320 115.700 -0.497 0.000 2.565 342 S HA 0.689 5.159 4.470 -0.000 0.000 0.290 342 S C -1.257 172.780 174.600 -0.938 0.000 1.150 342 S CA -0.466 57.461 58.200 -0.455 0.000 1.058 342 S CB 0.329 63.397 63.200 -0.220 0.000 1.032 342 S HN 0.361 nan 8.310 nan 0.000 0.510 343 F N 1.215 121.122 119.950 -0.072 0.000 2.601 343 F HA 0.557 5.084 4.527 -0.000 0.000 0.309 343 F C 0.204 175.873 175.800 -0.219 0.000 1.089 343 F CA -0.683 57.207 58.000 -0.184 0.000 0.940 343 F CB 2.278 41.141 39.000 -0.228 0.000 1.273 343 F HN 0.400 nan 8.300 nan 0.000 0.450 344 S N 1.414 117.000 115.700 -0.191 0.000 2.548 344 S HA 0.810 5.279 4.470 -0.000 0.000 0.286 344 S C -1.509 172.850 174.600 -0.402 0.000 1.098 344 S CA -0.659 57.440 58.200 -0.167 0.000 0.930 344 S CB 1.502 64.673 63.200 -0.048 0.000 1.070 344 S HN 0.375 nan 8.310 nan 0.000 0.480 345 F N 0.999 121.011 119.950 0.104 0.000 2.577 345 F HA 0.450 4.977 4.527 -0.000 0.000 0.318 345 F C 0.325 176.187 175.800 0.104 0.000 1.065 345 F CA -0.876 57.180 58.000 0.093 0.000 0.929 345 F CB 1.427 40.483 39.000 0.094 0.000 1.237 345 F HN 0.423 nan 8.300 nan 0.000 0.468 346 E N 1.707 122.075 120.200 0.281 0.000 2.055 346 E HA 0.527 4.877 4.350 -0.000 0.000 0.274 346 E C -1.358 175.364 176.600 0.203 0.000 0.949 346 E CA -0.458 56.061 56.400 0.198 0.000 0.775 346 E CB 1.729 31.504 29.700 0.125 0.000 1.097 346 E HN 0.249 nan 8.360 nan 0.000 0.404 347 V N 5.363 125.422 119.914 0.243 0.000 2.482 347 V HA 0.291 4.411 4.120 -0.000 0.000 0.295 347 V C -2.267 173.975 176.094 0.246 0.000 1.026 347 V CA -2.171 60.253 62.300 0.205 0.000 0.856 347 V CB 1.561 33.498 31.823 0.190 0.000 1.001 347 V HN 0.558 nan 8.190 nan 0.000 0.424 348 P HA 0.137 nan 4.420 nan 0.000 0.269 348 P C 0.847 178.228 177.300 0.135 0.000 1.215 348 P CA -0.273 62.882 63.100 0.092 0.000 0.780 348 P CB 0.459 32.117 31.700 -0.071 0.000 0.898 349 F N 0.841 120.919 119.950 0.213 0.000 2.269 349 F HA -0.116 4.410 4.527 -0.000 0.000 0.301 349 F C 1.329 177.192 175.800 0.106 0.000 1.082 349 F CA 1.251 59.386 58.000 0.226 0.000 1.360 349 F CB -1.426 37.695 39.000 0.203 0.000 1.041 349 F HN 0.189 nan 8.300 nan 0.000 0.512 350 E N -0.035 119.858 120.200 -0.512 0.000 2.347 350 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 350 E C 1.751 178.276 176.600 -0.125 0.000 1.008 350 E CA 0.809 57.020 56.400 -0.314 0.000 0.852 350 E CB -0.230 29.206 29.700 -0.439 0.000 0.783 350 E HN 0.487 nan 8.360 nan 0.000 0.505 351 Q N -0.672 119.075 119.800 -0.089 0.000 2.317 351 Q HA 0.146 4.486 4.340 -0.000 0.000 0.220 351 Q C 1.739 177.722 176.000 -0.028 0.000 0.873 351 Q CA 0.010 55.775 55.803 -0.062 0.000 0.936 351 Q CB 0.362 29.065 28.738 -0.058 0.000 1.105 351 Q HN 0.267 nan 8.270 nan 0.000 0.520 352 I N 1.500 122.064 120.570 -0.009 0.000 2.454 352 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 352 I C 1.552 177.750 176.117 0.136 0.000 1.156 352 I CA 1.581 62.856 61.300 -0.042 0.000 1.433 352 I CB 0.158 37.891 38.000 -0.445 0.000 1.082 352 I HN 0.121 nan 8.210 nan 0.000 0.432 353 Q N -0.192 119.671 119.800 0.104 0.000 2.444 353 Q HA 0.008 4.348 4.340 -0.000 0.000 0.206 353 Q C 0.774 176.793 176.000 0.032 0.000 0.948 353 Q CA 0.415 56.328 55.803 0.184 0.000 0.946 353 Q CB 0.217 29.039 28.738 0.140 0.000 1.027 353 Q HN 0.261 nan 8.270 nan 0.000 0.513 354 K N 0.207 120.537 120.400 -0.115 0.000 2.478 354 K HA 0.167 4.487 4.320 -0.000 0.000 0.205 354 K C 0.013 176.474 176.600 -0.231 0.000 1.033 354 K CA 0.069 56.119 56.287 -0.395 0.000 1.091 354 K CB 1.091 33.343 32.500 -0.414 0.000 0.844 354 K HN 0.059 nan 8.250 nan 0.000 0.507 355 V N -1.521 118.331 119.914 -0.104 0.000 2.994 355 V HA 0.580 4.700 4.120 -0.000 0.000 0.318 355 V C -0.712 175.245 176.094 -0.229 0.000 1.085 355 V CA -0.980 61.245 62.300 -0.125 0.000 0.998 355 V CB 1.935 33.711 31.823 -0.079 0.000 1.063 355 V HN 0.007 nan 8.190 nan 0.000 0.447 356 Q N 0.776 120.430 119.800 -0.243 0.000 2.377 356 Q HA 0.777 5.117 4.340 -0.000 0.000 0.271 356 Q C -1.312 174.523 176.000 -0.276 0.000 1.077 356 Q CA -0.628 54.999 55.803 -0.294 0.000 0.820 356 Q CB 2.596 31.175 28.738 -0.264 0.000 1.347 356 Q HN 0.737 nan 8.270 nan 0.000 0.444 357 V N 2.224 121.985 119.914 -0.254 0.000 2.409 357 V HA 0.467 4.587 4.120 -0.000 0.000 0.291 357 V C -0.756 175.264 176.094 -0.124 0.000 1.020 357 V CA -0.736 61.440 62.300 -0.207 0.000 0.848 357 V CB 1.593 33.338 31.823 -0.130 0.000 0.990 357 V HN 0.543 nan 8.190 nan 0.000 0.430 358 V N 5.711 125.555 119.914 -0.117 0.000 2.435 358 V HA 0.539 4.659 4.120 -0.000 0.000 0.290 358 V C -0.207 175.825 176.094 -0.103 0.000 1.030 358 V CA -0.598 61.675 62.300 -0.044 0.000 0.881 358 V CB 1.912 33.717 31.823 -0.030 0.000 0.983 358 V HN 0.580 nan 8.190 nan 0.000 0.445 359 V N 3.817 123.658 119.914 -0.123 0.000 2.407 359 V HA 0.511 4.631 4.120 -0.000 0.000 0.291 359 V C 0.001 176.043 176.094 -0.087 0.000 1.018 359 V CA -0.230 61.952 62.300 -0.198 0.000 0.842 359 V CB 1.982 33.564 31.823 -0.401 0.000 0.996 359 V HN 0.975 nan 8.190 nan 0.000 0.426 360 T N 4.233 118.730 114.554 -0.095 0.000 2.807 360 T HA 0.594 4.944 4.350 -0.000 0.000 0.279 360 T C -0.367 174.250 174.700 -0.137 0.000 0.993 360 T CA -0.466 61.589 62.100 -0.076 0.000 0.970 360 T CB 1.889 70.727 68.868 -0.049 0.000 0.950 360 T HN 0.305 nan 8.240 nan 0.000 0.441 361 V N 4.633 124.486 119.914 -0.102 0.000 2.394 361 V HA 0.543 4.663 4.120 -0.000 0.000 0.282 361 V C -0.495 175.495 176.094 -0.173 0.000 1.031 361 V CA -0.713 61.507 62.300 -0.132 0.000 0.881 361 V CB 0.928 32.739 31.823 -0.019 0.000 0.982 361 V HN 0.645 nan 8.190 nan 0.000 0.451 362 L N 3.343 124.358 121.223 -0.347 0.000 2.323 362 L HA 0.591 4.931 4.340 -0.000 0.000 0.265 362 L C -0.375 176.410 176.870 -0.143 0.000 1.012 362 L CA -0.491 54.160 54.840 -0.315 0.000 0.820 362 L CB 1.799 43.519 42.059 -0.565 0.000 1.334 362 L HN 0.608 nan 8.230 nan 0.000 0.427 363 D N 0.065 120.481 120.400 0.026 0.000 2.313 363 D HA 0.152 4.792 4.640 -0.000 0.000 0.239 363 D C -0.977 175.500 176.300 0.295 0.000 1.142 363 D CA -0.268 53.828 54.000 0.159 0.000 0.847 363 D CB 0.563 41.424 40.800 0.101 0.000 1.082 363 D HN 0.343 nan 8.370 nan 0.000 0.480 364 Y N 3.642 124.141 120.300 0.331 0.000 2.465 364 Y HA 0.268 4.818 4.550 -0.000 0.000 0.331 364 Y C -0.783 175.201 175.900 0.140 0.000 1.102 364 Y CA 0.178 58.441 58.100 0.271 0.000 1.358 364 Y CB 0.545 39.109 38.460 0.174 0.000 1.213 364 Y HN 0.314 nan 8.280 nan 0.000 0.525 365 D N 5.867 125.910 120.400 -0.594 0.000 2.505 365 D HA 0.156 4.796 4.640 -0.000 0.000 0.249 365 D C 0.527 176.275 176.300 -0.921 0.000 1.082 365 D CA -0.584 53.056 54.000 -0.600 0.000 0.839 365 D CB 2.153 42.813 40.800 -0.233 0.000 1.317 365 D HN 0.694 nan 8.370 nan 0.000 0.497 366 K N 1.622 121.597 120.400 -0.707 0.000 2.103 366 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 366 K C 0.216 176.706 176.600 -0.184 0.000 1.048 366 K CA 1.089 57.162 56.287 -0.357 0.000 0.930 366 K CB 0.223 32.692 32.500 -0.052 0.000 0.716 366 K HN 0.446 nan 8.250 nan 0.000 0.444 367 I N 0.316 120.794 120.570 -0.154 0.000 2.465 367 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 367 I C -0.212 175.851 176.117 -0.089 0.000 1.014 367 I CA -0.415 60.833 61.300 -0.086 0.000 1.093 367 I CB 2.062 40.033 38.000 -0.048 0.000 1.267 367 I HN 0.399 nan 8.210 nan 0.000 0.431 368 G N 4.548 113.310 108.800 -0.062 0.000 2.619 368 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 368 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 368 G C -0.727 174.150 174.900 -0.038 0.000 1.256 368 G CA -0.961 44.113 45.100 -0.043 0.000 0.826 368 G HN 0.780 nan 8.290 nan 0.000 0.619 369 K N 0.379 120.770 120.400 -0.014 0.000 2.511 369 K HA 0.042 4.362 4.320 -0.000 0.000 0.280 369 K C 0.087 176.694 176.600 0.012 0.000 1.008 369 K CA 0.017 56.308 56.287 0.006 0.000 1.050 369 K CB 0.041 32.546 32.500 0.008 0.000 0.889 369 K HN 0.459 nan 8.250 nan 0.000 0.484 370 N N 4.016 122.748 118.700 0.054 0.000 2.401 370 N HA 0.085 4.825 4.740 -0.000 0.000 0.255 370 N C -1.082 174.467 175.510 0.064 0.000 1.110 370 N CA -0.035 53.072 53.050 0.095 0.000 0.949 370 N CB 0.805 39.447 38.487 0.259 0.000 1.110 370 N HN 0.458 nan 8.380 nan 0.000 0.490 371 D N 0.658 121.080 120.400 0.036 0.000 2.255 371 D HA 0.235 4.875 4.640 -0.000 0.000 0.249 371 D C 0.211 176.509 176.300 -0.004 0.000 1.078 371 D CA -0.278 53.730 54.000 0.014 0.000 0.896 371 D CB 1.302 42.108 40.800 0.011 0.000 1.194 371 D HN 0.439 nan 8.370 nan 0.000 0.429 372 A N 2.509 125.319 122.820 -0.016 0.000 2.477 372 A HA 0.157 4.477 4.320 -0.000 0.000 0.246 372 A C 1.450 179.025 177.584 -0.015 0.000 1.078 372 A CA -0.218 51.798 52.037 -0.034 0.000 0.770 372 A CB 0.140 19.122 19.000 -0.030 0.000 1.011 372 A HN 0.661 nan 8.150 nan 0.000 0.494 373 I N 1.582 122.142 120.570 -0.016 0.000 2.235 373 I HA 0.170 4.340 4.170 -0.000 0.000 0.241 373 I C 1.427 177.553 176.117 0.014 0.000 1.085 373 I CA 1.520 62.825 61.300 0.008 0.000 1.378 373 I CB -0.159 37.854 38.000 0.021 0.000 1.076 373 I HN 0.762 nan 8.210 nan 0.000 0.415 374 G N 0.475 109.281 108.800 0.011 0.000 2.451 374 G HA2 0.474 4.434 3.960 -0.000 0.000 0.292 374 G HA3 0.474 4.434 3.960 -0.000 0.000 0.292 374 G C -1.742 173.172 174.900 0.024 0.000 1.427 374 G CA -0.596 44.518 45.100 0.024 0.000 0.792 374 G HN 0.156 nan 8.290 nan 0.000 0.498 375 K N -2.001 118.423 120.400 0.040 0.000 2.548 375 K HA 0.828 5.148 4.320 -0.000 0.000 0.282 375 K C -1.136 175.509 176.600 0.075 0.000 1.006 375 K CA -0.868 55.445 56.287 0.044 0.000 0.892 375 K CB 2.081 34.596 32.500 0.025 0.000 1.499 375 K HN 1.636 nan 8.250 nan 0.000 0.433 376 V N -2.315 117.648 119.914 0.081 0.000 3.147 376 V HA 0.830 4.950 4.120 -0.000 0.000 0.306 376 V C -1.246 174.918 176.094 0.116 0.000 1.209 376 V CA -1.019 61.330 62.300 0.082 0.000 1.023 376 V CB 1.397 33.264 31.823 0.073 0.000 1.059 376 V HN 0.922 nan 8.190 nan 0.000 0.435 377 F N 1.873 121.785 119.950 -0.063 0.000 2.588 377 F HA 0.991 5.517 4.527 -0.000 0.000 0.314 377 F C -0.684 175.044 175.800 -0.120 0.000 1.069 377 F CA -0.949 56.979 58.000 -0.121 0.000 0.931 377 F CB 1.815 40.726 39.000 -0.148 0.000 1.260 377 F HN 0.755 nan 8.300 nan 0.000 0.465 378 V N 0.377 120.248 119.914 -0.072 0.000 2.960 378 V HA 1.081 5.201 4.120 -0.000 0.000 0.315 378 V C 0.092 175.871 176.094 -0.525 0.000 1.087 378 V CA -0.128 62.051 62.300 -0.201 0.000 0.982 378 V CB 0.623 32.490 31.823 0.073 0.000 1.039 378 V HN 2.121 nan 8.190 nan 0.000 0.437 379 G N 1.154 109.378 108.800 -0.959 0.000 2.384 379 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.200 379 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.200 379 G C -0.893 173.654 174.900 -0.588 0.000 1.205 379 G CA -0.118 43.960 45.100 -1.704 0.000 1.116 379 G HN 1.859 nan 8.290 nan 0.000 0.547 380 Y N 3.046 123.077 120.300 -0.449 0.000 2.632 380 Y HA 0.309 4.859 4.550 -0.000 0.000 0.329 380 Y C 1.643 177.543 175.900 -0.001 0.000 1.174 380 Y CA 1.294 59.299 58.100 -0.158 0.000 1.469 380 Y CB 0.025 38.411 38.460 -0.124 0.000 1.242 380 Y HN 0.781 nan 8.280 nan 0.000 0.540 381 N N 0.947 119.389 118.700 -0.431 0.000 2.948 381 N HA -0.221 4.518 4.740 -0.000 0.000 0.239 381 N C -0.155 175.342 175.510 -0.021 0.000 0.954 381 N CA 1.137 54.035 53.050 -0.253 0.000 0.941 381 N CB -1.651 36.709 38.487 -0.213 0.000 1.101 381 N HN 0.601 nan 8.380 nan 0.000 0.579 382 S N -0.180 115.450 115.700 -0.116 0.000 2.593 382 S HA 0.614 5.084 4.470 -0.000 0.000 0.269 382 S C 0.759 175.231 174.600 -0.214 0.000 1.334 382 S CA 0.500 58.467 58.200 -0.389 0.000 1.015 382 S CB 2.041 64.952 63.200 -0.483 0.000 0.912 382 S HN 0.404 nan 8.310 nan 0.000 0.541 383 T N -2.116 112.306 114.554 -0.219 0.000 2.865 383 T HA 0.791 5.141 4.350 -0.000 0.000 0.294 383 T C 0.796 175.456 174.700 -0.067 0.000 1.119 383 T CA -0.241 61.795 62.100 -0.106 0.000 1.007 383 T CB 0.754 69.569 68.868 -0.089 0.000 1.225 383 T HN 2.033 nan 8.240 nan 0.000 0.515 384 G N 1.009 109.792 108.800 -0.028 0.000 2.596 384 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.295 384 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.295 384 G C 1.231 176.140 174.900 0.016 0.000 1.240 384 G CA 0.938 46.032 45.100 -0.009 0.000 0.985 384 G HN 1.874 nan 8.290 nan 0.000 0.555 385 A N -0.992 121.840 122.820 0.020 0.000 2.070 385 A HA 0.151 4.471 4.320 -0.000 0.000 0.220 385 A C 2.141 179.812 177.584 0.145 0.000 1.159 385 A CA 2.482 54.536 52.037 0.027 0.000 0.656 385 A CB -0.434 18.540 19.000 -0.043 0.000 0.800 385 A HN 0.717 nan 8.150 nan 0.000 0.453 386 E N -0.569 119.729 120.200 0.163 0.000 2.046 386 E HA -0.097 4.252 4.350 -0.000 0.000 0.190 386 E C 1.869 178.567 176.600 0.164 0.000 0.982 386 E CA 0.936 57.455 56.400 0.198 0.000 0.800 386 E CB -0.420 29.238 29.700 -0.069 0.000 0.756 386 E HN 0.482 nan 8.360 nan 0.000 0.449 387 L N 1.027 122.291 121.223 0.068 0.000 2.046 387 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 387 L C 2.278 179.265 176.870 0.196 0.000 1.077 387 L CA 1.802 56.708 54.840 0.110 0.000 0.747 387 L CB -0.343 41.741 42.059 0.041 0.000 0.896 387 L HN -0.010 nan 8.230 nan 0.000 0.432 388 R N -1.569 119.024 120.500 0.154 0.000 2.091 388 R HA -0.253 4.086 4.340 -0.000 0.000 0.238 388 R C 2.465 178.896 176.300 0.218 0.000 1.136 388 R CA 2.007 58.191 56.100 0.140 0.000 0.959 388 R CB -0.562 29.780 30.300 0.070 0.000 0.856 388 R HN 0.668 nan 8.270 nan 0.000 0.437 389 H N -1.077 118.090 119.070 0.162 0.000 2.321 389 H HA -0.213 4.343 4.556 -0.000 0.000 0.300 389 H C 1.895 177.363 175.328 0.233 0.000 1.087 389 H CA 1.461 57.620 56.048 0.185 0.000 1.319 389 H CB -0.241 29.695 29.762 0.290 0.000 1.379 389 H HN 0.429 nan 8.280 nan 0.000 0.501 390 W N 1.323 122.733 121.300 0.183 0.000 2.358 390 W HA -0.183 4.477 4.660 -0.000 0.000 0.303 390 W C 2.178 178.750 176.519 0.089 0.000 1.208 390 W CA 1.737 59.130 57.345 0.079 0.000 1.274 390 W CB -0.160 29.331 29.460 0.051 0.000 1.138 390 W HN 0.241 nan 8.180 nan 0.000 0.515 391 S N 0.699 116.550 115.700 0.251 0.000 2.382 391 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 391 S C 1.148 175.781 174.600 0.055 0.000 1.027 391 S CA 1.728 60.004 58.200 0.127 0.000 0.991 391 S CB -0.569 62.716 63.200 0.141 0.000 0.823 391 S HN 0.202 nan 8.310 nan 0.000 0.469 392 D N 1.391 121.846 120.400 0.092 0.000 2.117 392 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 392 D C 1.801 178.123 176.300 0.035 0.000 0.987 392 D CA 0.801 54.843 54.000 0.070 0.000 0.829 392 D CB -0.372 40.487 40.800 0.097 0.000 0.961 392 D HN 0.310 nan 8.370 nan 0.000 0.460 393 M N 0.082 119.688 119.600 0.010 0.000 2.080 393 M HA -0.170 4.309 4.480 -0.000 0.000 0.260 393 M C 1.929 178.162 176.300 -0.112 0.000 1.068 393 M CA 1.360 56.616 55.300 -0.073 0.000 1.109 393 M CB -0.060 32.406 32.600 -0.223 0.000 1.342 393 M HN -0.006 nan 8.290 nan 0.000 0.405 394 L N 0.001 121.109 121.223 -0.192 0.000 2.141 394 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 394 L C 2.641 179.495 176.870 -0.027 0.000 1.094 394 L CA 0.967 55.727 54.840 -0.133 0.000 0.763 394 L CB -0.774 41.187 42.059 -0.162 0.000 0.908 394 L HN 0.401 nan 8.230 nan 0.000 0.437 395 A N -0.278 122.533 122.820 -0.015 0.000 2.119 395 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 395 A C 0.632 178.220 177.584 0.007 0.000 1.153 395 A CA 0.906 52.946 52.037 0.006 0.000 0.692 395 A CB -0.422 18.587 19.000 0.015 0.000 0.799 395 A HN 0.491 nan 8.150 nan 0.000 0.458 396 N N 0.531 119.234 118.700 0.005 0.000 2.813 396 N HA 0.263 5.003 4.740 -0.000 0.000 0.282 396 N C -3.094 172.420 175.510 0.007 0.000 1.748 396 N CA -1.222 51.832 53.050 0.007 0.000 0.860 396 N CB 1.129 39.624 38.487 0.013 0.000 1.204 396 N HN 0.166 nan 8.380 nan 0.000 0.490 397 P HA -0.053 nan 4.420 nan 0.000 0.265 397 P C 0.172 177.458 177.300 -0.023 0.000 1.187 397 P CA 0.375 63.471 63.100 -0.007 0.000 0.766 397 P CB 0.708 32.393 31.700 -0.025 0.000 0.820 398 R N -1.660 118.819 120.500 -0.036 0.000 3.862 398 R HA -0.207 4.133 4.340 -0.000 0.000 0.470 398 R C 0.775 177.071 176.300 -0.007 0.000 0.879 398 R CA 1.235 57.316 56.100 -0.033 0.000 1.508 398 R CB -1.451 28.826 30.300 -0.038 0.000 2.170 398 R HN 0.532 nan 8.270 nan 0.000 0.496 399 R N 2.378 122.882 120.500 0.005 0.000 2.254 399 R HA 0.258 4.598 4.340 -0.000 0.000 0.318 399 R C -2.271 174.050 176.300 0.035 0.000 1.031 399 R CA -1.712 54.398 56.100 0.016 0.000 0.905 399 R CB 0.945 31.254 30.300 0.015 0.000 1.050 399 R HN -0.135 nan 8.270 nan 0.000 0.456 400 P HA 0.152 nan 4.420 nan 0.000 0.280 400 P C -0.789 176.557 177.300 0.076 0.000 1.244 400 P CA -0.169 62.972 63.100 0.067 0.000 0.784 400 P CB 1.033 32.769 31.700 0.061 0.000 0.913 401 I N 2.283 122.928 120.570 0.124 0.000 2.410 401 I HA 0.402 4.572 4.170 -0.000 0.000 0.286 401 I C 0.366 176.588 176.117 0.175 0.000 1.009 401 I CA -1.089 60.285 61.300 0.124 0.000 1.111 401 I CB 1.226 39.323 38.000 0.162 0.000 1.262 401 I HN 0.337 nan 8.210 nan 0.000 0.443 402 A N 6.581 129.411 122.820 0.016 0.000 2.306 402 A HA 0.739 5.059 4.320 -0.000 0.000 0.314 402 A C -0.337 177.060 177.584 -0.311 0.000 1.164 402 A CA -0.353 51.639 52.037 -0.075 0.000 0.822 402 A CB 1.529 20.484 19.000 -0.076 0.000 1.130 402 A HN 0.774 nan 8.150 nan 0.000 0.496 403 Q N 0.947 120.454 119.800 -0.489 0.000 2.426 403 Q HA 0.322 4.661 4.340 -0.000 0.000 0.278 403 Q C -1.915 173.743 176.000 -0.570 0.000 1.007 403 Q CA -0.549 54.892 55.803 -0.603 0.000 0.850 403 Q CB 1.366 29.488 28.738 -1.026 0.000 1.427 403 Q HN 0.798 nan 8.270 nan 0.000 0.391 404 W N 1.597 122.668 121.300 -0.381 0.000 2.202 404 W HA 0.311 4.971 4.660 -0.000 0.000 0.332 404 W C -0.077 176.126 176.519 -0.527 0.000 1.263 404 W CA 0.503 57.674 57.345 -0.290 0.000 1.223 404 W CB 0.642 29.998 29.460 -0.173 0.000 1.128 404 W HN 0.566 nan 8.180 nan 0.000 0.573 405 H N -0.174 119.015 119.070 0.199 0.000 2.806 405 H HA 0.308 4.864 4.556 -0.000 0.000 0.367 405 H C -0.449 174.990 175.328 0.185 0.000 1.136 405 H CA -0.879 55.254 56.048 0.141 0.000 1.178 405 H CB 1.466 31.304 29.762 0.126 0.000 1.718 405 H HN 0.097 nan 8.280 nan 0.000 0.540 406 T N 3.826 118.508 114.554 0.214 0.000 2.814 406 T HA 0.210 4.560 4.350 -0.000 0.000 0.297 406 T C 0.556 175.349 174.700 0.155 0.000 0.956 406 T CA -0.510 61.680 62.100 0.149 0.000 1.123 406 T CB 0.072 68.989 68.868 0.081 0.000 0.902 406 T HN 0.220 nan 8.240 nan 0.000 0.528 407 L N 3.463 124.770 121.223 0.141 0.000 2.439 407 L HA 0.322 4.661 4.340 -0.000 0.000 0.269 407 L C 0.600 177.517 176.870 0.078 0.000 1.179 407 L CA -0.129 54.779 54.840 0.114 0.000 0.828 407 L CB 0.446 42.566 42.059 0.101 0.000 1.106 407 L HN 0.608 nan 8.230 nan 0.000 0.467 408 Q N 1.396 121.237 119.800 0.067 0.000 2.413 408 Q HA 0.470 4.810 4.340 -0.000 0.000 0.276 408 Q C -0.889 175.136 176.000 0.040 0.000 1.099 408 Q CA -0.963 54.870 55.803 0.050 0.000 0.814 408 Q CB 2.473 31.241 28.738 0.049 0.000 1.379 408 Q HN 0.491 nan 8.270 nan 0.000 0.436 409 V N 0.867 120.798 119.914 0.030 0.000 2.694 409 V HA -0.042 4.077 4.120 -0.000 0.000 0.306 409 V C 1.114 177.219 176.094 0.019 0.000 1.054 409 V CA 0.877 63.190 62.300 0.021 0.000 1.161 409 V CB 0.717 32.549 31.823 0.015 0.000 0.916 409 V HN 1.093 nan 8.190 nan 0.000 0.490 410 E N 1.890 122.096 120.200 0.010 0.000 2.118 410 E HA -0.328 4.022 4.350 -0.000 0.000 0.195 410 E C 1.672 178.269 176.600 -0.005 0.000 0.992 410 E CA 1.660 58.060 56.400 0.000 0.000 0.804 410 E CB -0.160 29.533 29.700 -0.012 0.000 0.741 410 E HN 0.928 nan 8.360 nan 0.000 0.458 411 E N 1.384 121.582 120.200 -0.003 0.000 2.097 411 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 411 E C 1.838 178.436 176.600 -0.003 0.000 1.000 411 E CA 2.115 58.510 56.400 -0.007 0.000 0.804 411 E CB -0.010 29.687 29.700 -0.004 0.000 0.740 411 E HN 0.539 nan 8.360 nan 0.000 0.454 412 E N -0.748 119.458 120.200 0.009 0.000 2.051 412 E HA -0.072 4.278 4.350 -0.000 0.000 0.189 412 E C 2.187 178.808 176.600 0.035 0.000 0.979 412 E CA 1.070 57.481 56.400 0.018 0.000 0.803 412 E CB 0.117 29.831 29.700 0.023 0.000 0.761 412 E HN 0.132 nan 8.360 nan 0.000 0.451 413 V N 2.071 122.014 119.914 0.048 0.000 2.343 413 V HA -0.232 3.887 4.120 -0.000 0.000 0.247 413 V C 1.571 177.675 176.094 0.016 0.000 1.051 413 V CA 1.878 64.234 62.300 0.092 0.000 1.036 413 V CB -0.427 31.466 31.823 0.117 0.000 0.654 413 V HN 0.181 nan 8.190 nan 0.000 0.451 414 D N 0.542 120.926 120.400 -0.026 0.000 2.144 414 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 414 D C 2.217 178.471 176.300 -0.077 0.000 0.984 414 D CA 1.522 55.476 54.000 -0.076 0.000 0.834 414 D CB -0.321 40.437 40.800 -0.070 0.000 0.955 414 D HN 0.435 nan 8.370 nan 0.000 0.465 415 A N 0.402 123.196 122.820 -0.042 0.000 1.972 415 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 415 A C 2.193 179.750 177.584 -0.044 0.000 1.169 415 A CA 1.161 53.175 52.037 -0.038 0.000 0.635 415 A CB -0.472 18.517 19.000 -0.018 0.000 0.810 415 A HN 0.175 nan 8.150 nan 0.000 0.446 416 M N -0.997 118.587 119.600 -0.027 0.000 2.349 416 M HA 0.052 4.532 4.480 -0.000 0.000 0.266 416 M C 1.745 177.943 176.300 -0.170 0.000 1.076 416 M CA 0.949 56.236 55.300 -0.023 0.000 1.126 416 M CB -0.227 32.459 32.600 0.144 0.000 1.392 416 M HN 0.340 nan 8.290 nan 0.000 0.440 417 L N -0.380 120.684 121.223 -0.265 0.000 2.341 417 L HA 0.151 4.491 4.340 -0.000 0.000 0.214 417 L C 1.327 178.056 176.870 -0.236 0.000 1.115 417 L CA -0.520 54.089 54.840 -0.386 0.000 0.820 417 L CB -0.427 41.377 42.059 -0.424 0.000 0.944 417 L HN 0.119 nan 8.230 nan 0.000 0.452 418 A N 0.125 122.849 122.820 -0.160 0.000 2.366 418 A HA 0.612 4.932 4.320 -0.000 0.000 0.249 418 A C -0.045 177.482 177.584 -0.095 0.000 1.084 418 A CA 0.590 52.556 52.037 -0.118 0.000 0.794 418 A CB 0.400 19.346 19.000 -0.090 0.000 1.034 418 A HN 0.113 nan 8.150 nan 0.000 0.491 419 V N 0.000 119.867 119.914 -0.079 0.000 2.409 419 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 419 V CA 0.000 nan 62.300 nan 0.000 1.235 419 V CB 0.000 nan 31.823 nan 0.000 1.184 419 V HN 0.000 nan 8.190 nan 0.000 0.556