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 2nt2_1_B DATA FIRST_RESID 307 DATA SEQUENCE SPTQIFEHVF LGSEWNASNL EDLQNRGVRY ILNVTREIDN FFPGVFEYHN DATA SEQUENCE IRVYDEEATD LLAYWNDTYK FISKAKKHGS KCLVHSKMGV SRSASTVIAY DATA SEQUENCE AMKEYGWNLD RAYDYVKERR TVTKPNPSFM RQLEEYQGIL LA 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 307 S HA 0.000 nan 4.470 nan 0.000 0.327 307 S C 0.000 174.652 174.600 0.086 0.000 1.055 307 S CA 0.000 58.231 58.200 0.052 0.000 1.107 307 S CB 0.000 63.226 63.200 0.044 0.000 0.593 308 P HA 0.338 nan 4.420 nan 0.000 0.272 308 P C -0.725 176.746 177.300 0.284 0.000 1.223 308 P CA -0.042 63.163 63.100 0.175 0.000 0.784 308 P CB 0.242 32.013 31.700 0.119 0.000 0.923 309 T N 1.958 116.652 114.554 0.233 0.000 2.749 309 T HA 0.207 4.556 4.350 -0.002 0.000 0.287 309 T C 0.089 174.788 174.700 -0.002 0.000 0.970 309 T CA -0.311 61.856 62.100 0.112 0.000 0.980 309 T CB 0.617 69.496 68.868 0.018 0.000 0.924 309 T HN 0.358 nan 8.240 nan 0.000 0.456 310 Q N 3.451 123.128 119.800 -0.205 0.000 2.323 310 Q HA 0.188 4.527 4.340 -0.002 0.000 0.257 310 Q C 0.601 176.370 176.000 -0.385 0.000 1.022 310 Q CA -0.399 55.038 55.803 -0.610 0.000 0.919 310 Q CB 0.237 28.532 28.738 -0.739 0.000 1.220 310 Q HN 0.561 nan 8.270 nan 0.000 0.427 311 I N 3.606 123.935 120.570 -0.401 0.000 2.703 311 I HA 0.066 4.235 4.170 -0.002 0.000 0.259 311 I C 0.285 175.956 176.117 -0.745 0.000 1.151 311 I CA 0.931 61.913 61.300 -0.531 0.000 1.470 311 I CB -0.379 37.287 38.000 -0.557 0.000 1.112 311 I HN 0.438 nan 8.210 nan 0.000 0.437 312 F N 0.179 120.076 119.950 -0.090 0.000 2.629 312 F HA 0.242 4.769 4.527 -0.001 0.000 0.316 312 F C 1.462 177.162 175.800 -0.167 0.000 1.081 312 F CA -0.980 56.975 58.000 -0.074 0.000 0.954 312 F CB 1.101 40.026 39.000 -0.126 0.000 1.337 312 F HN -0.184 nan 8.300 nan 0.000 0.474 313 E N 0.911 121.240 120.200 0.216 0.000 2.114 313 E HA -0.287 4.063 4.350 -0.002 0.000 0.199 313 E C 1.272 177.939 176.600 0.111 0.000 1.008 313 E CA 2.517 58.999 56.400 0.137 0.000 0.810 313 E CB -0.419 29.407 29.700 0.209 0.000 0.739 313 E HN 0.698 nan 8.360 nan 0.000 0.456 314 H N -0.908 118.205 119.070 0.071 0.000 2.520 314 H HA 0.361 4.917 4.556 -0.001 0.000 0.284 314 H C -0.477 174.879 175.328 0.046 0.000 1.037 314 H CA -0.071 56.007 56.048 0.051 0.000 1.168 314 H CB -0.149 29.615 29.762 0.004 0.000 1.497 314 H HN 0.053 nan 8.280 nan 0.000 0.547 315 V N 1.730 121.478 119.914 -0.276 0.000 2.567 315 V HA 0.258 4.377 4.120 -0.002 0.000 0.298 315 V C -1.097 174.885 176.094 -0.185 0.000 1.047 315 V CA -0.685 61.509 62.300 -0.177 0.000 0.880 315 V CB 1.505 33.233 31.823 -0.158 0.000 1.009 315 V HN 0.052 nan 8.190 nan 0.000 0.429 316 F N 4.651 124.592 119.950 -0.015 0.000 2.450 316 F HA 0.731 5.257 4.527 -0.001 0.000 0.332 316 F C -0.186 175.628 175.800 0.024 0.000 1.093 316 F CA -0.752 57.249 58.000 0.002 0.000 1.003 316 F CB 1.914 40.922 39.000 0.013 0.000 1.151 316 F HN 0.338 nan 8.300 nan 0.000 0.474 317 L N 2.776 124.121 121.223 0.203 0.000 2.325 317 L HA 0.914 5.253 4.340 -0.002 0.000 0.281 317 L C -0.353 176.622 176.870 0.175 0.000 1.004 317 L CA 0.073 55.005 54.840 0.155 0.000 0.823 317 L CB 0.923 43.029 42.059 0.078 0.000 1.236 317 L HN 0.685 nan 8.230 nan 0.000 0.415 318 G N 2.212 111.128 108.800 0.192 0.000 2.578 318 G HA2 0.583 4.542 3.960 -0.002 0.000 0.302 318 G HA3 0.583 4.542 3.960 -0.002 0.000 0.302 318 G C -1.464 173.566 174.900 0.217 0.000 1.243 318 G CA 0.089 45.300 45.100 0.185 0.000 0.843 318 G HN 0.851 nan 8.290 nan 0.000 0.486 319 S N -1.437 114.375 115.700 0.188 0.000 2.806 319 S HA 0.527 4.996 4.470 -0.002 0.000 0.315 319 S C 1.072 175.666 174.600 -0.011 0.000 1.127 319 S CA 0.520 58.824 58.200 0.172 0.000 0.918 319 S CB 1.829 65.213 63.200 0.307 0.000 1.240 319 S HN 1.019 nan 8.310 nan 0.000 0.552 320 E N -0.094 120.009 120.200 -0.163 0.000 2.204 320 E HA -0.084 4.265 4.350 -0.002 0.000 0.194 320 E C 0.965 177.383 176.600 -0.304 0.000 0.989 320 E CA 0.783 57.017 56.400 -0.276 0.000 0.824 320 E CB -0.296 29.172 29.700 -0.386 0.000 0.756 320 E HN 0.770 nan 8.360 nan 0.000 0.477 321 W N 1.320 122.613 121.300 -0.012 0.000 2.519 321 W HA 0.093 4.752 4.660 -0.002 0.000 0.266 321 W C 1.399 177.872 176.519 -0.077 0.000 1.253 321 W CA 0.272 57.577 57.345 -0.067 0.000 1.274 321 W CB -0.504 28.937 29.460 -0.033 0.000 1.114 321 W HN 0.182 nan 8.180 nan 0.000 0.596 322 N N 0.803 119.579 118.700 0.127 0.000 2.216 322 N HA -0.069 4.670 4.740 -0.002 0.000 0.183 322 N C 1.884 177.362 175.510 -0.053 0.000 1.017 322 N CA 1.598 54.667 53.050 0.032 0.000 0.861 322 N CB -0.660 37.852 38.487 0.043 0.000 0.986 322 N HN -0.022 nan 8.380 nan 0.000 0.428 323 A N -0.300 122.427 122.820 -0.155 0.000 2.119 323 A HA 0.088 4.407 4.320 -0.002 0.000 0.216 323 A C 2.226 179.896 177.584 0.143 0.000 1.152 323 A CA 0.851 52.817 52.037 -0.118 0.000 0.708 323 A CB -0.176 18.493 19.000 -0.553 0.000 0.805 323 A HN 0.151 nan 8.150 nan 0.000 0.460 324 S N -0.132 115.474 115.700 -0.156 0.000 2.548 324 S HA 0.052 4.521 4.470 -0.002 0.000 0.215 324 S C 0.633 175.284 174.600 0.086 0.000 0.976 324 S CA -0.199 57.730 58.200 -0.451 0.000 0.908 324 S CB -0.251 62.501 63.200 -0.747 0.000 0.781 324 S HN 0.565 nan 8.310 nan 0.000 0.519 325 N N 2.030 120.810 118.700 0.132 0.000 2.678 325 N HA 0.186 4.925 4.740 -0.002 0.000 0.231 325 N C 0.530 176.054 175.510 0.024 0.000 1.038 325 N CA -0.230 52.872 53.050 0.086 0.000 0.932 325 N CB 0.711 39.212 38.487 0.024 0.000 1.176 325 N HN 0.091 nan 8.380 nan 0.000 0.511 326 L N 3.147 124.288 121.223 -0.137 0.000 1.989 326 L HA -0.090 4.249 4.340 -0.002 0.000 0.211 326 L C 1.790 178.546 176.870 -0.189 0.000 1.071 326 L CA 1.938 56.476 54.840 -0.503 0.000 0.749 326 L CB -0.322 41.157 42.059 -0.966 0.000 0.890 326 L HN 0.473 nan 8.230 nan 0.000 0.431 327 E N -0.326 119.794 120.200 -0.134 0.000 2.077 327 E HA -0.254 4.095 4.350 -0.002 0.000 0.193 327 E C 1.890 178.456 176.600 -0.056 0.000 0.989 327 E CA 1.464 57.816 56.400 -0.080 0.000 0.800 327 E CB -0.306 29.359 29.700 -0.059 0.000 0.746 327 E HN 0.678 nan 8.360 nan 0.000 0.452 328 D N -0.752 119.614 120.400 -0.057 0.000 2.104 328 D HA -0.140 4.499 4.640 -0.002 0.000 0.194 328 D C 1.853 178.087 176.300 -0.110 0.000 0.994 328 D CA 1.094 55.052 54.000 -0.070 0.000 0.830 328 D CB -0.020 40.741 40.800 -0.065 0.000 0.959 328 D HN 0.141 nan 8.370 nan 0.000 0.452 329 L N -0.002 121.156 121.223 -0.107 0.000 2.027 329 L HA -0.139 4.200 4.340 -0.002 0.000 0.206 329 L C 2.715 179.562 176.870 -0.038 0.000 1.074 329 L CA 1.092 55.828 54.840 -0.173 0.000 0.745 329 L CB -0.601 41.291 42.059 -0.278 0.000 0.898 329 L HN 0.246 nan 8.230 nan 0.000 0.433 330 Q N 0.194 120.055 119.800 0.103 0.000 2.050 330 Q HA -0.224 4.116 4.340 -0.002 0.000 0.202 330 Q C 1.993 178.011 176.000 0.030 0.000 0.980 330 Q CA 1.595 57.466 55.803 0.114 0.000 0.840 330 Q CB 0.053 28.812 28.738 0.035 0.000 0.898 330 Q HN 0.467 nan 8.270 nan 0.000 0.424 331 N N 0.569 119.265 118.700 -0.007 0.000 2.149 331 N HA -0.149 4.590 4.740 -0.002 0.000 0.188 331 N C 1.504 177.013 175.510 -0.001 0.000 1.019 331 N CA 1.155 54.200 53.050 -0.008 0.000 0.857 331 N CB -0.194 38.282 38.487 -0.018 0.000 0.997 331 N HN 0.244 nan 8.380 nan 0.000 0.426 332 R N -0.498 119.972 120.500 -0.050 0.000 2.276 332 R HA 0.074 4.413 4.340 -0.002 0.000 0.203 332 R C 0.985 177.327 176.300 0.071 0.000 1.017 332 R CA 0.633 56.717 56.100 -0.028 0.000 1.010 332 R CB 0.086 30.187 30.300 -0.332 0.000 0.900 332 R HN 0.268 nan 8.270 nan 0.000 0.469 333 G N 0.521 109.353 108.800 0.053 0.000 2.141 333 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.231 333 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.231 333 G C 0.112 175.087 174.900 0.125 0.000 0.984 333 G CA -0.152 45.010 45.100 0.103 0.000 0.660 333 G HN 0.131 nan 8.290 nan 0.000 0.525 334 V N 1.622 121.570 119.914 0.057 0.000 2.521 334 V HA 0.370 4.489 4.120 -0.002 0.000 0.286 334 V C 1.412 177.596 176.094 0.150 0.000 1.034 334 V CA 0.453 62.777 62.300 0.040 0.000 1.045 334 V CB 1.154 32.859 31.823 -0.196 0.000 0.974 334 V HN 0.437 nan 8.190 nan 0.000 0.480 335 R N 3.163 123.764 120.500 0.169 0.000 2.521 335 R HA 0.211 4.550 4.340 -0.002 0.000 0.289 335 R C -0.828 175.384 176.300 -0.146 0.000 0.936 335 R CA 0.044 56.242 56.100 0.163 0.000 1.089 335 R CB 0.531 30.782 30.300 -0.080 0.000 1.348 335 R HN 0.611 nan 8.270 nan 0.000 0.536 336 Y N 0.969 121.303 120.300 0.057 0.000 2.364 336 Y HA 0.560 5.110 4.550 -0.001 0.000 0.340 336 Y C 0.191 176.131 175.900 0.067 0.000 0.975 336 Y CA -0.791 57.333 58.100 0.040 0.000 1.089 336 Y CB 1.992 40.304 38.460 -0.248 0.000 1.192 336 Y HN -0.212 nan 8.280 nan 0.000 0.454 337 I N 5.085 125.858 120.570 0.338 0.000 2.497 337 I HA 0.176 4.345 4.170 -0.002 0.000 0.284 337 I C -1.379 174.943 176.117 0.341 0.000 1.060 337 I CA -0.850 60.567 61.300 0.196 0.000 1.071 337 I CB 1.794 39.691 38.000 -0.172 0.000 1.216 337 I HN 0.326 nan 8.210 nan 0.000 0.442 338 L N 7.088 128.527 121.223 0.360 0.000 2.282 338 L HA 0.382 4.721 4.340 -0.002 0.000 0.287 338 L C -0.021 176.820 176.870 -0.048 0.000 1.075 338 L CA 0.141 55.084 54.840 0.170 0.000 0.839 338 L CB 0.115 42.344 42.059 0.283 0.000 1.219 338 L HN 0.452 nan 8.230 nan 0.000 0.434 339 N N 4.392 123.010 118.700 -0.137 0.000 2.602 339 N HA 0.089 4.828 4.740 -0.002 0.000 0.238 339 N C -0.512 174.798 175.510 -0.334 0.000 1.084 339 N CA -0.197 52.628 53.050 -0.376 0.000 0.952 339 N CB 0.701 39.091 38.487 -0.162 0.000 1.244 339 N HN 0.415 nan 8.380 nan 0.000 0.512 340 V N 2.771 122.484 119.914 -0.334 0.000 2.836 340 V HA 0.160 4.279 4.120 -0.002 0.000 0.368 340 V C 0.741 176.703 176.094 -0.220 0.000 1.452 340 V CA -0.198 61.960 62.300 -0.236 0.000 1.586 340 V CB -1.176 30.569 31.823 -0.130 0.000 1.436 340 V HN 0.721 nan 8.190 nan 0.000 0.541 341 T N -2.097 112.303 114.554 -0.257 0.000 2.864 341 T HA 0.600 4.949 4.350 -0.002 0.000 0.299 341 T C 0.272 174.796 174.700 -0.293 0.000 1.166 341 T CA -0.771 61.194 62.100 -0.225 0.000 1.007 341 T CB 2.949 71.718 68.868 -0.164 0.000 1.219 341 T HN 0.109 nan 8.240 nan 0.000 0.506 342 R N 0.204 120.490 120.500 -0.356 0.000 2.195 342 R HA 0.202 4.541 4.340 -0.002 0.000 0.197 342 R C 1.871 177.998 176.300 -0.289 0.000 0.990 342 R CA 1.066 56.914 56.100 -0.419 0.000 1.048 342 R CB 0.090 29.922 30.300 -0.780 0.000 0.997 342 R HN 0.788 nan 8.270 nan 0.000 0.502 343 E N 0.069 120.145 120.200 -0.206 0.000 2.476 343 E HA 0.042 4.391 4.350 -0.002 0.000 0.199 343 E C -0.258 176.274 176.600 -0.114 0.000 1.021 343 E CA 0.044 56.388 56.400 -0.095 0.000 0.907 343 E CB 0.441 30.161 29.700 0.033 0.000 0.974 343 E HN 0.134 nan 8.360 nan 0.000 0.489 344 I N 2.815 123.292 120.570 -0.155 0.000 2.412 344 I HA 0.275 4.444 4.170 -0.002 0.000 0.296 344 I C 0.268 176.177 176.117 -0.347 0.000 0.987 344 I CA -1.280 59.902 61.300 -0.197 0.000 1.180 344 I CB 1.309 39.251 38.000 -0.097 0.000 1.340 344 I HN -0.139 nan 8.210 nan 0.000 0.455 345 D N 4.197 124.258 120.400 -0.565 0.000 2.357 345 D HA 0.094 4.733 4.640 -0.002 0.000 0.242 345 D C 0.205 175.950 176.300 -0.926 0.000 1.153 345 D CA 0.013 53.593 54.000 -0.701 0.000 0.918 345 D CB 0.685 41.076 40.800 -0.681 0.000 1.181 345 D HN 0.380 nan 8.370 nan 0.000 0.435 346 N N 1.158 119.406 118.700 -0.753 0.000 2.421 346 N HA 0.020 4.759 4.740 -0.002 0.000 0.260 346 N C 0.561 175.650 175.510 -0.701 0.000 1.173 346 N CA -0.329 52.165 53.050 -0.926 0.000 0.960 346 N CB 0.325 38.065 38.487 -1.245 0.000 1.273 346 N HN 0.222 nan 8.380 nan 0.000 0.497 347 F N 0.698 120.430 119.950 -0.362 0.000 2.186 347 F HA -0.033 4.493 4.527 -0.002 0.000 0.299 347 F C 0.702 176.067 175.800 -0.725 0.000 1.090 347 F CA 0.883 58.476 58.000 -0.679 0.000 1.307 347 F CB -0.029 38.323 39.000 -1.079 0.000 1.019 347 F HN 0.369 nan 8.300 nan 0.000 0.489 348 F N -0.153 120.084 119.950 0.479 0.000 2.564 348 F HA 0.366 4.892 4.527 -0.002 0.000 0.329 348 F C -2.600 173.469 175.800 0.448 0.000 1.458 348 F CA -2.446 55.804 58.000 0.417 0.000 1.117 348 F CB -0.143 39.146 39.000 0.480 0.000 1.383 348 F HN -0.314 nan 8.300 nan 0.000 0.571 349 P HA 0.227 nan 4.420 nan 0.000 0.268 349 P C 0.998 178.430 177.300 0.220 0.000 1.204 349 P CA 0.964 64.257 63.100 0.321 0.000 0.768 349 P CB 1.134 32.869 31.700 0.057 0.000 0.842 350 G N 1.136 110.047 108.800 0.184 0.000 2.234 350 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.235 350 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.235 350 G C 0.784 175.661 174.900 -0.037 0.000 0.997 350 G CA 0.261 45.398 45.100 0.062 0.000 0.623 350 G HN 0.395 nan 8.290 nan 0.000 0.514 351 V N -0.134 119.725 119.914 -0.092 0.000 2.492 351 V HA 0.448 4.567 4.120 -0.002 0.000 0.241 351 V C 0.994 176.702 176.094 -0.644 0.000 1.041 351 V CA 1.704 63.729 62.300 -0.458 0.000 1.057 351 V CB -0.356 31.024 31.823 -0.738 0.000 0.711 351 V HN 0.295 nan 8.190 nan 0.000 0.468 352 F N -1.039 118.891 119.950 -0.033 0.000 2.561 352 F HA 0.521 5.047 4.527 -0.002 0.000 0.321 352 F C 0.233 175.914 175.800 -0.198 0.000 1.065 352 F CA -1.211 56.664 58.000 -0.208 0.000 0.934 352 F CB 0.795 39.609 39.000 -0.310 0.000 1.215 352 F HN -0.230 nan 8.300 nan 0.000 0.471 353 E N 1.450 121.626 120.200 -0.039 0.000 2.351 353 E HA 0.064 4.413 4.350 -0.002 0.000 0.266 353 E C -1.437 175.270 176.600 0.178 0.000 1.031 353 E CA 0.196 56.664 56.400 0.113 0.000 0.911 353 E CB 0.502 30.289 29.700 0.144 0.000 0.986 353 E HN 0.514 nan 8.360 nan 0.000 0.446 354 Y N 1.526 121.978 120.300 0.253 0.000 2.419 354 Y HA 0.292 4.841 4.550 -0.001 0.000 0.328 354 Y C 0.112 175.957 175.900 -0.092 0.000 1.162 354 Y CA -0.536 57.635 58.100 0.118 0.000 1.174 354 Y CB 1.508 39.998 38.460 0.049 0.000 1.228 354 Y HN 0.544 nan 8.280 nan 0.000 0.473 355 H N 1.771 120.658 119.070 -0.304 0.000 2.966 355 H HA 0.420 4.976 4.556 -0.001 0.000 0.347 355 H C -1.490 173.647 175.328 -0.319 0.000 1.048 355 H CA -0.757 54.984 56.048 -0.512 0.000 1.295 355 H CB 0.882 29.919 29.762 -1.209 0.000 1.744 355 H HN 0.669 nan 8.280 nan 0.000 0.513 356 N N 4.945 123.310 118.700 -0.558 0.000 2.314 356 N HA 0.297 5.036 4.740 -0.002 0.000 0.304 356 N C -0.955 174.273 175.510 -0.469 0.000 1.073 356 N CA -0.669 52.140 53.050 -0.403 0.000 0.822 356 N CB 2.151 40.441 38.487 -0.327 0.000 1.280 356 N HN 0.365 nan 8.380 nan 0.000 0.489 357 I N 2.584 122.897 120.570 -0.428 0.000 2.428 357 I HA 0.198 4.367 4.170 -0.002 0.000 0.279 357 I C 0.366 176.164 176.117 -0.531 0.000 1.040 357 I CA -0.520 60.399 61.300 -0.635 0.000 1.171 357 I CB 0.250 37.829 38.000 -0.703 0.000 1.312 357 I HN 0.225 nan 8.210 nan 0.000 0.470 358 R N 4.492 124.728 120.500 -0.441 0.000 3.268 358 R HA 0.425 4.764 4.340 -0.002 0.000 0.217 358 R C -0.508 175.590 176.300 -0.336 0.000 1.568 358 R CA -0.164 55.732 56.100 -0.340 0.000 1.322 358 R CB 0.636 30.784 30.300 -0.253 0.000 1.280 358 R HN 0.270 nan 8.270 nan 0.000 0.667 359 V N 2.685 122.376 119.914 -0.371 0.000 2.925 359 V HA 0.385 4.504 4.120 -0.002 0.000 0.311 359 V C -1.035 174.907 176.094 -0.254 0.000 1.104 359 V CA -0.967 61.174 62.300 -0.266 0.000 0.954 359 V CB 2.530 34.217 31.823 -0.226 0.000 1.022 359 V HN 0.458 nan 8.190 nan 0.000 0.427 360 Y N 1.356 121.673 120.300 0.027 0.000 2.403 360 Y HA 0.362 4.911 4.550 -0.001 0.000 0.323 360 Y C 0.570 176.551 175.900 0.135 0.000 1.226 360 Y CA -0.410 57.720 58.100 0.051 0.000 1.235 360 Y CB 1.006 39.485 38.460 0.032 0.000 1.248 360 Y HN 0.588 nan 8.280 nan 0.000 0.489 361 D N 2.486 123.068 120.400 0.303 0.000 2.608 361 D HA 0.093 4.732 4.640 -0.002 0.000 0.224 361 D C -1.077 175.254 176.300 0.051 0.000 1.123 361 D CA 0.065 54.190 54.000 0.209 0.000 1.030 361 D CB -0.563 40.328 40.800 0.152 0.000 1.093 361 D HN 0.570 nan 8.370 nan 0.000 0.497 362 E N 0.433 120.668 120.200 0.058 0.000 2.356 362 E HA 0.135 4.484 4.350 -0.002 0.000 0.275 362 E C 0.572 177.146 176.600 -0.043 0.000 0.904 362 E CA -0.831 55.551 56.400 -0.030 0.000 0.757 362 E CB 1.324 31.037 29.700 0.022 0.000 1.232 362 E HN 0.108 nan 8.360 nan 0.000 0.442 363 E N 1.952 122.094 120.200 -0.096 0.000 2.219 363 E HA -0.285 4.064 4.350 -0.002 0.000 0.198 363 E C 1.303 177.942 176.600 0.066 0.000 0.998 363 E CA 1.773 58.144 56.400 -0.049 0.000 0.818 363 E CB -0.048 29.627 29.700 -0.043 0.000 0.741 363 E HN 0.597 nan 8.360 nan 0.000 0.477 364 A N 0.760 123.621 122.820 0.068 0.000 2.167 364 A HA 0.021 4.340 4.320 -0.002 0.000 0.214 364 A C 1.275 178.933 177.584 0.123 0.000 1.151 364 A CA 0.669 52.754 52.037 0.081 0.000 0.735 364 A CB -0.308 18.727 19.000 0.058 0.000 0.802 364 A HN 0.209 nan 8.150 nan 0.000 0.467 365 T N 1.477 116.151 114.554 0.201 0.000 2.888 365 T HA 0.198 4.547 4.350 -0.002 0.000 0.301 365 T C -0.357 174.444 174.700 0.168 0.000 1.001 365 T CA 0.207 62.444 62.100 0.228 0.000 1.147 365 T CB 0.645 69.734 68.868 0.369 0.000 0.931 365 T HN 0.279 nan 8.240 nan 0.000 0.541 366 D N 3.938 124.365 120.400 0.044 0.000 2.499 366 D HA 0.189 4.828 4.640 -0.002 0.000 0.225 366 D C 1.049 177.222 176.300 -0.211 0.000 1.124 366 D CA -0.319 53.635 54.000 -0.078 0.000 0.938 366 D CB -0.014 40.742 40.800 -0.074 0.000 1.014 366 D HN 0.419 nan 8.370 nan 0.000 0.517 367 L N 2.483 123.423 121.223 -0.471 0.000 2.156 367 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 367 L C 2.044 178.091 176.870 -1.372 0.000 1.095 367 L CA 0.276 54.618 54.840 -0.830 0.000 0.770 367 L CB -0.143 41.233 42.059 -1.138 0.000 0.914 367 L HN 0.389 nan 8.230 nan 0.000 0.439 368 L N 0.742 121.198 121.223 -1.278 0.000 2.043 368 L HA -0.228 4.111 4.340 -0.002 0.000 0.212 368 L C 2.561 179.139 176.870 -0.487 0.000 1.075 368 L CA 2.209 56.476 54.840 -0.956 0.000 0.752 368 L CB -0.837 41.002 42.059 -0.368 0.000 0.891 368 L HN 0.178 nan 8.230 nan 0.000 0.432 369 A N -2.287 120.302 122.820 -0.385 0.000 2.178 369 A HA -0.199 4.121 4.320 -0.002 0.000 0.218 369 A C 1.743 179.087 177.584 -0.400 0.000 1.157 369 A CA 1.613 53.450 52.037 -0.333 0.000 0.689 369 A CB -0.852 17.926 19.000 -0.371 0.000 0.787 369 A HN 0.646 nan 8.150 nan 0.000 0.465 370 Y N -3.524 116.595 120.300 -0.302 0.000 2.449 370 Y HA 0.052 4.601 4.550 -0.002 0.000 0.254 370 Y C 1.282 177.185 175.900 0.005 0.000 1.140 370 Y CA -0.541 57.473 58.100 -0.144 0.000 1.272 370 Y CB 0.232 38.595 38.460 -0.161 0.000 1.114 370 Y HN 0.437 nan 8.280 nan 0.000 0.525 371 W N 1.182 122.497 121.300 0.024 0.000 3.096 371 W HA -0.010 4.649 4.660 -0.001 0.000 0.241 371 W C 1.752 178.329 176.519 0.096 0.000 1.316 371 W CA 0.299 57.617 57.345 -0.044 0.000 1.520 371 W CB -0.727 28.471 29.460 -0.436 0.000 1.128 371 W HN 0.287 nan 8.180 nan 0.000 0.707 372 N N 0.707 119.597 118.700 0.317 0.000 2.368 372 N HA -0.125 4.614 4.740 -0.002 0.000 0.178 372 N C 0.982 176.663 175.510 0.286 0.000 1.021 372 N CA 0.976 54.205 53.050 0.299 0.000 0.875 372 N CB -0.063 38.548 38.487 0.206 0.000 1.020 372 N HN -0.106 nan 8.380 nan 0.000 0.433 373 D N 0.402 120.945 120.400 0.239 0.000 2.123 373 D HA -0.137 4.502 4.640 -0.002 0.000 0.196 373 D C 1.977 178.368 176.300 0.152 0.000 0.992 373 D CA 1.949 56.063 54.000 0.190 0.000 0.833 373 D CB -0.545 40.427 40.800 0.286 0.000 0.954 373 D HN 0.542 nan 8.370 nan 0.000 0.455 374 T N -1.714 112.994 114.554 0.257 0.000 2.812 374 T HA -0.203 4.146 4.350 -0.002 0.000 0.264 374 T C 2.089 176.934 174.700 0.243 0.000 1.042 374 T CA 0.910 63.160 62.100 0.251 0.000 1.140 374 T CB -0.923 68.135 68.868 0.317 0.000 0.870 374 T HN 0.166 nan 8.240 nan 0.000 0.445 375 Y N 2.379 122.805 120.300 0.209 0.000 2.114 375 Y HA -0.107 4.441 4.550 -0.002 0.000 0.282 375 Y C 2.471 178.447 175.900 0.127 0.000 1.165 375 Y CA 1.808 60.046 58.100 0.230 0.000 1.148 375 Y CB -0.442 38.146 38.460 0.213 0.000 0.972 375 Y HN 0.106 nan 8.280 nan 0.000 0.504 376 K N -0.527 119.892 120.400 0.032 0.000 2.032 376 K HA -0.190 4.129 4.320 -0.002 0.000 0.209 376 K C 1.972 178.487 176.600 -0.142 0.000 1.048 376 K CA 1.858 58.091 56.287 -0.090 0.000 0.927 376 K CB -0.715 31.818 32.500 0.055 0.000 0.712 376 K HN 0.390 nan 8.250 nan 0.000 0.441 377 F N 0.897 120.702 119.950 -0.241 0.000 2.113 377 F HA -0.067 4.459 4.527 -0.001 0.000 0.297 377 F C 1.682 177.312 175.800 -0.284 0.000 1.103 377 F CA 1.251 59.094 58.000 -0.261 0.000 1.248 377 F CB -0.144 38.690 39.000 -0.278 0.000 0.999 377 F HN -0.045 nan 8.300 nan 0.000 0.475 378 I N -0.895 119.510 120.570 -0.275 0.000 2.226 378 I HA -0.315 3.854 4.170 -0.002 0.000 0.245 378 I C 2.699 178.516 176.117 -0.501 0.000 1.100 378 I CA 1.595 62.623 61.300 -0.453 0.000 1.374 378 I CB -0.736 36.921 38.000 -0.571 0.000 1.057 378 I HN 0.191 nan 8.210 nan 0.000 0.413 379 S N 0.780 116.169 115.700 -0.518 0.000 2.382 379 S HA -0.249 4.220 4.470 -0.002 0.000 0.228 379 S C 2.124 176.440 174.600 -0.474 0.000 1.027 379 S CA 1.669 59.571 58.200 -0.498 0.000 0.991 379 S CB -0.194 62.565 63.200 -0.736 0.000 0.823 379 S HN 0.372 nan 8.310 nan 0.000 0.469 380 K N 0.703 120.798 120.400 -0.508 0.000 2.057 380 K HA -0.049 4.270 4.320 -0.002 0.000 0.207 380 K C 2.152 178.314 176.600 -0.731 0.000 1.049 380 K CA 1.263 57.229 56.287 -0.535 0.000 0.931 380 K CB -0.620 31.626 32.500 -0.423 0.000 0.714 380 K HN 0.376 nan 8.250 nan 0.000 0.440 381 A N 2.096 124.344 122.820 -0.952 0.000 1.841 381 A HA -0.266 4.053 4.320 -0.002 0.000 0.216 381 A C 2.106 179.415 177.584 -0.457 0.000 1.199 381 A CA 2.206 53.624 52.037 -1.032 0.000 0.621 381 A CB -0.824 17.727 19.000 -0.747 0.000 0.835 381 A HN 0.520 nan 8.150 nan 0.000 0.445 382 K N 0.069 120.262 120.400 -0.345 0.000 2.127 382 K HA -0.269 4.050 4.320 -0.002 0.000 0.208 382 K C 2.113 178.537 176.600 -0.294 0.000 1.047 382 K CA 2.125 58.233 56.287 -0.298 0.000 0.927 382 K CB -0.246 31.974 32.500 -0.466 0.000 0.716 382 K HN 0.466 nan 8.250 nan 0.000 0.450 383 K N -0.054 120.116 120.400 -0.384 0.000 2.044 383 K HA -0.192 4.127 4.320 -0.002 0.000 0.210 383 K C 1.044 177.414 176.600 -0.383 0.000 1.049 383 K CA 1.679 57.711 56.287 -0.425 0.000 0.927 383 K CB -0.138 32.011 32.500 -0.584 0.000 0.713 383 K HN 0.388 nan 8.250 nan 0.000 0.443 384 H N -0.518 118.470 119.070 -0.138 0.000 2.645 384 H HA 0.128 4.683 4.556 -0.001 0.000 0.300 384 H C 0.676 176.006 175.328 0.003 0.000 1.065 384 H CA 0.618 56.647 56.048 -0.031 0.000 1.173 384 H CB -0.101 29.695 29.762 0.058 0.000 1.383 384 H HN 0.589 nan 8.280 nan 0.000 0.566 385 G N 1.097 109.912 108.800 0.025 0.000 2.321 385 G HA2 -0.296 3.664 3.960 -0.002 0.000 0.287 385 G HA3 -0.296 3.664 3.960 -0.002 0.000 0.287 385 G C 0.522 175.473 174.900 0.084 0.000 1.018 385 G CA 1.041 46.158 45.100 0.030 0.000 0.855 385 G HN 0.526 nan 8.290 nan 0.000 0.507 386 S N -1.212 114.554 115.700 0.110 0.000 2.801 386 S HA 0.844 5.313 4.470 -0.002 0.000 0.312 386 S C 0.119 174.823 174.600 0.174 0.000 1.112 386 S CA -0.525 57.791 58.200 0.193 0.000 0.943 386 S CB 1.111 64.534 63.200 0.372 0.000 1.269 386 S HN 0.409 nan 8.310 nan 0.000 0.558 387 K N 0.073 120.619 120.400 0.244 0.000 2.340 387 K HA 0.621 4.940 4.320 -0.002 0.000 0.244 387 K C -1.450 175.288 176.600 0.230 0.000 0.973 387 K CA -0.722 55.712 56.287 0.244 0.000 0.828 387 K CB 1.722 34.425 32.500 0.340 0.000 1.226 387 K HN 0.539 nan 8.250 nan 0.000 0.437 388 C N 2.531 121.935 119.300 0.173 0.000 2.441 388 C HA 0.485 4.945 4.460 -0.002 0.000 0.318 388 C C -0.992 174.108 174.990 0.183 0.000 1.222 388 C CA -0.844 58.252 59.018 0.130 0.000 1.474 388 C CB 0.214 27.933 27.740 -0.034 0.000 2.125 388 C HN 0.794 nan 8.230 nan 0.000 0.479 389 L N 7.782 129.098 121.223 0.155 0.000 2.268 389 L HA 0.571 4.910 4.340 -0.002 0.000 0.289 389 L C -0.401 176.600 176.870 0.218 0.000 1.064 389 L CA 0.295 55.241 54.840 0.177 0.000 0.824 389 L CB 0.903 43.005 42.059 0.072 0.000 1.202 389 L HN 0.572 nan 8.230 nan 0.000 0.433 390 V N 6.051 126.081 119.914 0.193 0.000 2.408 390 V HA 0.402 4.521 4.120 -0.002 0.000 0.267 390 V C -0.122 176.086 176.094 0.189 0.000 1.047 390 V CA -0.337 62.055 62.300 0.154 0.000 0.937 390 V CB 0.083 31.975 31.823 0.116 0.000 0.999 390 V HN 1.007 nan 8.190 nan 0.000 0.472 391 H N 2.294 121.422 119.070 0.096 0.000 2.985 391 H HA 0.884 5.439 4.556 -0.002 0.000 0.360 391 H C -0.170 175.194 175.328 0.060 0.000 1.221 391 H CA -0.146 55.952 56.048 0.084 0.000 1.121 391 H CB 1.900 31.711 29.762 0.082 0.000 1.854 391 H HN 0.542 nan 8.280 nan 0.000 0.551 392 S N 0.978 116.763 115.700 0.141 0.000 3.848 392 S HA 0.276 4.745 4.470 -0.002 0.000 0.266 392 S C 0.873 175.584 174.600 0.185 0.000 1.050 392 S CA -0.392 57.854 58.200 0.077 0.000 1.322 392 S CB 0.871 64.118 63.200 0.079 0.000 1.264 392 S HN 0.704 nan 8.310 nan 0.000 0.751 393 K N -0.432 120.018 120.400 0.083 0.000 2.067 393 K HA 0.258 4.577 4.320 -0.002 0.000 0.203 393 K C 1.719 178.336 176.600 0.029 0.000 1.048 393 K CA 0.968 57.249 56.287 -0.009 0.000 0.954 393 K CB -0.144 32.343 32.500 -0.022 0.000 0.737 393 K HN 0.467 nan 8.250 nan 0.000 0.444 394 M N -0.618 119.063 119.600 0.136 0.000 2.461 394 M HA 0.251 4.730 4.480 -0.002 0.000 0.255 394 M C 0.785 177.211 176.300 0.209 0.000 1.137 394 M CA 0.900 56.332 55.300 0.220 0.000 1.086 394 M CB 0.493 33.212 32.600 0.198 0.000 1.356 394 M HN 0.409 nan 8.290 nan 0.000 0.487 395 G N 1.102 110.011 108.800 0.182 0.000 2.246 395 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.273 395 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.273 395 G C 0.589 175.577 174.900 0.146 0.000 1.055 395 G CA 0.364 45.566 45.100 0.170 0.000 0.851 395 G HN 0.342 nan 8.290 nan 0.000 0.500 396 V N -1.237 118.769 119.914 0.152 0.000 3.137 396 V HA 0.296 4.415 4.120 -0.002 0.000 0.236 396 V C 1.921 178.117 176.094 0.170 0.000 1.260 396 V CA 2.129 64.513 62.300 0.141 0.000 1.244 396 V CB 0.984 32.886 31.823 0.132 0.000 1.016 396 V HN 0.592 nan 8.190 nan 0.000 0.477 397 S N -0.828 115.000 115.700 0.213 0.000 3.526 397 S HA 0.147 4.616 4.470 -0.002 0.000 0.222 397 S C 1.892 176.750 174.600 0.429 0.000 1.001 397 S CA 0.114 58.503 58.200 0.315 0.000 0.831 397 S CB 0.040 63.393 63.200 0.255 0.000 0.941 397 S HN 0.300 nan 8.310 nan 0.000 0.585 398 R N 1.360 122.098 120.500 0.395 0.000 2.091 398 R HA -0.050 4.289 4.340 -0.002 0.000 0.238 398 R C 2.570 178.967 176.300 0.162 0.000 1.136 398 R CA 2.054 58.323 56.100 0.282 0.000 0.959 398 R CB -0.391 30.023 30.300 0.191 0.000 0.856 398 R HN 0.606 nan 8.270 nan 0.000 0.437 399 S N 0.550 116.340 115.700 0.150 0.000 2.362 399 S HA -0.007 4.462 4.470 -0.002 0.000 0.221 399 S C 2.263 176.946 174.600 0.139 0.000 1.032 399 S CA 0.703 58.976 58.200 0.122 0.000 0.973 399 S CB -0.282 62.988 63.200 0.117 0.000 0.849 399 S HN 0.360 nan 8.310 nan 0.000 0.465 400 A N 2.268 125.180 122.820 0.152 0.000 1.902 400 A HA -0.045 4.274 4.320 -0.002 0.000 0.217 400 A C 2.415 180.079 177.584 0.133 0.000 1.181 400 A CA 1.954 54.068 52.037 0.128 0.000 0.623 400 A CB -1.271 17.800 19.000 0.119 0.000 0.818 400 A HN 0.526 nan 8.150 nan 0.000 0.443 401 S N -0.234 115.584 115.700 0.197 0.000 2.359 401 S HA -0.162 4.307 4.470 -0.002 0.000 0.224 401 S C 2.018 176.592 174.600 -0.043 0.000 1.035 401 S CA 1.916 60.227 58.200 0.185 0.000 1.018 401 S CB -0.764 62.658 63.200 0.370 0.000 0.876 401 S HN 0.688 nan 8.310 nan 0.000 0.448 402 T N 2.004 116.615 114.554 0.094 0.000 2.746 402 T HA -0.029 4.320 4.350 -0.002 0.000 0.267 402 T C 1.941 176.612 174.700 -0.049 0.000 1.039 402 T CA 1.066 63.173 62.100 0.013 0.000 1.142 402 T CB -0.423 68.589 68.868 0.239 0.000 0.866 402 T HN 0.162 nan 8.240 nan 0.000 0.444 403 V N 1.139 121.096 119.914 0.072 0.000 2.343 403 V HA -0.121 3.999 4.120 -0.002 0.000 0.247 403 V C 2.337 178.554 176.094 0.206 0.000 1.051 403 V CA 1.416 63.818 62.300 0.170 0.000 1.036 403 V CB -0.505 31.412 31.823 0.158 0.000 0.654 403 V HN 0.460 nan 8.190 nan 0.000 0.451 404 I N 0.268 120.895 120.570 0.096 0.000 2.226 404 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 404 I C 2.623 178.745 176.117 0.009 0.000 1.100 404 I CA 1.508 62.876 61.300 0.113 0.000 1.374 404 I CB -0.599 37.463 38.000 0.104 0.000 1.057 404 I HN 0.278 nan 8.210 nan 0.000 0.413 405 A N 0.276 122.908 122.820 -0.312 0.000 1.883 405 A HA -0.318 4.001 4.320 -0.002 0.000 0.217 405 A C 2.329 179.892 177.584 -0.035 0.000 1.186 405 A CA 2.041 53.783 52.037 -0.492 0.000 0.624 405 A CB -1.222 16.768 19.000 -1.684 0.000 0.822 405 A HN 0.560 nan 8.150 nan 0.000 0.444 406 Y N 0.749 121.008 120.300 -0.069 0.000 2.128 406 Y HA -0.157 4.392 4.550 -0.002 0.000 0.284 406 Y C 2.619 178.552 175.900 0.055 0.000 1.154 406 Y CA 1.494 59.643 58.100 0.082 0.000 1.149 406 Y CB -0.710 37.818 38.460 0.113 0.000 0.976 406 Y HN 0.313 nan 8.280 nan 0.000 0.505 407 A N 0.456 123.300 122.820 0.040 0.000 1.917 407 A HA -0.262 4.057 4.320 -0.002 0.000 0.219 407 A C 2.321 179.820 177.584 -0.142 0.000 1.182 407 A CA 2.327 54.345 52.037 -0.031 0.000 0.633 407 A CB -0.877 18.367 19.000 0.406 0.000 0.819 407 A HN 0.635 nan 8.150 nan 0.000 0.448 408 M N -1.180 118.423 119.600 0.005 0.000 2.067 408 M HA -0.141 4.338 4.480 -0.002 0.000 0.260 408 M C 2.278 178.478 176.300 -0.166 0.000 1.069 408 M CA 2.235 57.544 55.300 0.015 0.000 1.117 408 M CB -0.253 32.397 32.600 0.083 0.000 1.334 408 M HN 0.441 nan 8.290 nan 0.000 0.407 409 K N 0.324 120.590 120.400 -0.223 0.000 1.985 409 K HA -0.233 4.086 4.320 -0.002 0.000 0.210 409 K C 1.899 178.185 176.600 -0.524 0.000 1.047 409 K CA 1.898 57.953 56.287 -0.387 0.000 0.932 409 K CB -0.122 32.139 32.500 -0.399 0.000 0.716 409 K HN 0.110 nan 8.250 nan 0.000 0.439 410 E N -0.507 119.284 120.200 -0.682 0.000 2.051 410 E HA -0.184 4.165 4.350 -0.002 0.000 0.192 410 E C 1.228 177.274 176.600 -0.924 0.000 0.991 410 E CA 1.771 57.664 56.400 -0.846 0.000 0.799 410 E CB -0.122 28.703 29.700 -1.460 0.000 0.748 410 E HN 0.560 nan 8.360 nan 0.000 0.449 411 Y N -1.514 118.363 120.300 -0.706 0.000 2.467 411 Y HA 0.340 4.888 4.550 -0.002 0.000 0.250 411 Y C 1.251 176.859 175.900 -0.486 0.000 1.155 411 Y CA 0.048 57.693 58.100 -0.758 0.000 1.249 411 Y CB 1.109 38.671 38.460 -1.496 0.000 1.146 411 Y HN 0.179 nan 8.280 nan 0.000 0.524 412 G N -0.135 108.526 108.800 -0.232 0.000 2.246 412 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.273 412 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.273 412 G C -0.479 174.512 174.900 0.151 0.000 1.055 412 G CA -0.332 44.729 45.100 -0.066 0.000 0.851 412 G HN 0.196 nan 8.290 nan 0.000 0.500 413 W N 0.407 121.688 121.300 -0.032 0.000 2.315 413 W HA 0.542 5.201 4.660 -0.002 0.000 0.316 413 W C 0.534 177.045 176.519 -0.013 0.000 1.211 413 W CA -1.725 55.611 57.345 -0.016 0.000 1.201 413 W CB 0.274 29.730 29.460 -0.006 0.000 1.184 413 W HN 0.085 nan 8.180 nan 0.000 0.544 414 N N 1.647 120.461 118.700 0.190 0.000 2.340 414 N HA -0.054 4.685 4.740 -0.002 0.000 0.236 414 N C 1.158 176.749 175.510 0.135 0.000 1.296 414 N CA -0.323 52.792 53.050 0.109 0.000 0.896 414 N CB 0.326 38.845 38.487 0.053 0.000 1.127 414 N HN 0.349 nan 8.380 nan 0.000 0.442 415 L N 1.283 122.575 121.223 0.115 0.000 1.989 415 L HA -0.178 4.161 4.340 -0.002 0.000 0.211 415 L C 1.194 178.156 176.870 0.154 0.000 1.071 415 L CA 1.980 56.905 54.840 0.143 0.000 0.749 415 L CB -0.692 41.437 42.059 0.116 0.000 0.890 415 L HN 0.483 nan 8.230 nan 0.000 0.431 416 D N -0.781 119.676 120.400 0.095 0.000 2.117 416 D HA -0.171 4.468 4.640 -0.002 0.000 0.197 416 D C 2.286 178.647 176.300 0.101 0.000 0.987 416 D CA 0.810 54.864 54.000 0.090 0.000 0.829 416 D CB -0.292 40.529 40.800 0.034 0.000 0.961 416 D HN 0.261 nan 8.370 nan 0.000 0.460 417 R N 0.636 121.155 120.500 0.032 0.000 2.097 417 R HA -0.153 4.186 4.340 -0.002 0.000 0.236 417 R C 2.079 178.370 176.300 -0.015 0.000 1.135 417 R CA 1.683 57.733 56.100 -0.084 0.000 0.934 417 R CB -0.556 29.626 30.300 -0.197 0.000 0.846 417 R HN 0.195 nan 8.270 nan 0.000 0.431 418 A N -0.472 122.452 122.820 0.173 0.000 1.898 418 A HA -0.198 4.121 4.320 -0.002 0.000 0.216 418 A C 2.075 179.844 177.584 0.309 0.000 1.181 418 A CA 1.249 53.501 52.037 0.358 0.000 0.620 418 A CB -0.816 18.429 19.000 0.409 0.000 0.819 418 A HN 0.545 nan 8.150 nan 0.000 0.442 419 Y N 1.249 121.636 120.300 0.144 0.000 2.097 419 Y HA -0.267 4.282 4.550 -0.002 0.000 0.282 419 Y C 1.859 177.819 175.900 0.100 0.000 1.152 419 Y CA 2.307 60.478 58.100 0.118 0.000 1.136 419 Y CB -0.165 38.347 38.460 0.088 0.000 0.975 419 Y HN 0.355 nan 8.280 nan 0.000 0.498 420 D N -1.176 119.346 120.400 0.204 0.000 2.144 420 D HA -0.208 4.431 4.640 -0.002 0.000 0.200 420 D C 1.883 178.184 176.300 0.002 0.000 0.978 420 D CA 1.374 55.429 54.000 0.091 0.000 0.833 420 D CB -0.755 40.103 40.800 0.098 0.000 0.961 420 D HN 0.496 nan 8.370 nan 0.000 0.470 421 Y N 1.287 121.544 120.300 -0.073 0.000 2.145 421 Y HA -0.233 4.316 4.550 -0.001 0.000 0.286 421 Y C 2.167 178.010 175.900 -0.094 0.000 1.145 421 Y CA 1.320 59.371 58.100 -0.083 0.000 1.148 421 Y CB -0.157 38.287 38.460 -0.027 0.000 0.981 421 Y HN -0.190 nan 8.280 nan 0.000 0.507 422 V N 0.260 120.196 119.914 0.037 0.000 2.488 422 V HA -0.195 3.924 4.120 -0.002 0.000 0.246 422 V C 2.233 178.209 176.094 -0.197 0.000 1.046 422 V CA 1.953 64.199 62.300 -0.090 0.000 1.053 422 V CB -0.599 31.218 31.823 -0.010 0.000 0.679 422 V HN 0.228 nan 8.190 nan 0.000 0.458 423 K N 1.174 121.416 120.400 -0.264 0.000 2.057 423 K HA -0.228 4.091 4.320 -0.002 0.000 0.207 423 K C 1.997 178.495 176.600 -0.171 0.000 1.049 423 K CA 1.957 58.085 56.287 -0.264 0.000 0.931 423 K CB -0.356 31.926 32.500 -0.363 0.000 0.714 423 K HN 0.431 nan 8.250 nan 0.000 0.440 424 E N -0.143 119.951 120.200 -0.177 0.000 2.110 424 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 424 E C 1.858 178.350 176.600 -0.181 0.000 0.988 424 E CA 1.466 57.768 56.400 -0.164 0.000 0.804 424 E CB 0.105 29.694 29.700 -0.186 0.000 0.745 424 E HN 0.306 nan 8.360 nan 0.000 0.458 425 R N -0.717 119.640 120.500 -0.239 0.000 2.090 425 R HA 0.108 4.447 4.340 -0.002 0.000 0.219 425 R C 1.014 177.232 176.300 -0.136 0.000 1.100 425 R CA 0.534 56.508 56.100 -0.211 0.000 0.991 425 R CB 0.087 30.209 30.300 -0.297 0.000 0.893 425 R HN -0.146 nan 8.270 nan 0.000 0.443 426 R N 1.989 122.413 120.500 -0.127 0.000 2.423 426 R HA 0.050 4.389 4.340 -0.002 0.000 0.293 426 R C 0.859 177.119 176.300 -0.066 0.000 1.196 426 R CA 0.019 56.077 56.100 -0.071 0.000 1.262 426 R CB 0.598 30.869 30.300 -0.048 0.000 1.116 426 R HN 0.126 nan 8.270 nan 0.000 0.566 427 T N -0.736 113.788 114.554 -0.050 0.000 2.803 427 T HA -0.171 4.178 4.350 -0.002 0.000 0.269 427 T C 1.610 176.302 174.700 -0.013 0.000 1.052 427 T CA 1.664 63.742 62.100 -0.037 0.000 1.136 427 T CB -0.359 68.495 68.868 -0.023 0.000 0.864 427 T HN 0.331 nan 8.240 nan 0.000 0.467 428 V N 0.965 120.882 119.914 0.005 0.000 3.305 428 V HA 0.105 4.224 4.120 -0.002 0.000 0.269 428 V C 1.413 177.532 176.094 0.041 0.000 1.157 428 V CA 0.439 62.758 62.300 0.032 0.000 1.157 428 V CB -2.317 29.536 31.823 0.050 0.000 0.772 428 V HN 0.719 nan 8.190 nan 0.000 0.498 429 T N 0.533 115.094 114.554 0.011 0.000 2.849 429 T HA 0.194 4.543 4.350 -0.002 0.000 0.289 429 T C -0.122 174.620 174.700 0.069 0.000 1.010 429 T CA 0.261 62.369 62.100 0.013 0.000 1.161 429 T CB 0.312 69.121 68.868 -0.100 0.000 0.989 429 T HN 0.747 nan 8.240 nan 0.000 0.523 430 K N 3.692 124.171 120.400 0.132 0.000 2.865 430 K HA 0.352 4.671 4.320 -0.002 0.000 0.259 430 K C -3.113 173.608 176.600 0.201 0.000 1.236 430 K CA -1.354 55.045 56.287 0.187 0.000 1.024 430 K CB 1.021 33.603 32.500 0.138 0.000 1.344 430 K HN 0.319 nan 8.250 nan 0.000 0.558 431 P HA -0.050 nan 4.420 nan 0.000 0.266 431 P C -0.808 176.594 177.300 0.171 0.000 1.193 431 P CA -0.096 63.198 63.100 0.323 0.000 0.770 431 P CB 0.359 32.318 31.700 0.431 0.000 0.836 432 N N 3.343 122.026 118.700 -0.029 0.000 2.416 432 N HA 0.002 4.741 4.740 -0.002 0.000 0.246 432 N C -1.930 173.545 175.510 -0.059 0.000 1.260 432 N CA -1.017 51.913 53.050 -0.200 0.000 0.897 432 N CB -0.709 37.444 38.487 -0.556 0.000 1.110 432 N HN 0.187 nan 8.380 nan 0.000 0.439 433 P HA -0.181 nan 4.420 nan 0.000 0.217 433 P C 1.218 178.553 177.300 0.058 0.000 1.148 433 P CA 1.328 64.443 63.100 0.024 0.000 0.828 433 P CB 0.081 31.783 31.700 0.003 0.000 0.783 434 S N -1.745 113.965 115.700 0.016 0.000 2.387 434 S HA -0.068 4.401 4.470 -0.002 0.000 0.226 434 S C 1.823 176.610 174.600 0.312 0.000 1.026 434 S CA 0.708 58.972 58.200 0.107 0.000 0.972 434 S CB -1.082 62.151 63.200 0.054 0.000 0.814 434 S HN 0.068 nan 8.310 nan 0.000 0.477 435 F N 0.894 120.920 119.950 0.126 0.000 2.234 435 F HA -0.066 4.460 4.527 -0.001 0.000 0.299 435 F C 2.580 178.531 175.800 0.250 0.000 1.087 435 F CA 0.481 58.601 58.000 0.200 0.000 1.340 435 F CB -0.184 38.954 39.000 0.230 0.000 1.031 435 F HN 0.271 nan 8.300 nan 0.000 0.500 436 M N -0.335 119.483 119.600 0.363 0.000 2.123 436 M HA -0.156 4.323 4.480 -0.002 0.000 0.263 436 M C 2.256 178.683 176.300 0.211 0.000 1.069 436 M CA 1.229 56.679 55.300 0.250 0.000 1.133 436 M CB -0.974 31.712 32.600 0.144 0.000 1.356 436 M HN 0.069 nan 8.290 nan 0.000 0.415 437 R N 0.729 121.338 120.500 0.182 0.000 2.103 437 R HA -0.203 4.136 4.340 -0.002 0.000 0.242 437 R C 1.974 178.392 176.300 0.197 0.000 1.142 437 R CA 1.823 58.016 56.100 0.154 0.000 0.960 437 R CB -0.260 30.115 30.300 0.124 0.000 0.858 437 R HN 0.540 nan 8.270 nan 0.000 0.439 438 Q N -0.146 119.809 119.800 0.258 0.000 2.119 438 Q HA -0.082 4.258 4.340 -0.002 0.000 0.201 438 Q C 2.284 178.558 176.000 0.457 0.000 0.972 438 Q CA 1.087 57.064 55.803 0.290 0.000 0.847 438 Q CB 0.022 28.880 28.738 0.200 0.000 0.903 438 Q HN 0.337 nan 8.270 nan 0.000 0.433 439 L N 0.460 121.966 121.223 0.471 0.000 2.093 439 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 439 L C 2.099 179.148 176.870 0.298 0.000 1.085 439 L CA 1.195 56.262 54.840 0.378 0.000 0.755 439 L CB -0.248 41.959 42.059 0.246 0.000 0.904 439 L HN 0.234 nan 8.230 nan 0.000 0.435 440 E N -0.223 120.113 120.200 0.227 0.000 2.077 440 E HA -0.285 4.064 4.350 -0.002 0.000 0.193 440 E C 2.069 178.774 176.600 0.174 0.000 0.989 440 E CA 1.302 57.800 56.400 0.162 0.000 0.800 440 E CB -0.014 29.756 29.700 0.117 0.000 0.746 440 E HN 0.443 nan 8.360 nan 0.000 0.452 441 E N -0.130 120.198 120.200 0.213 0.000 2.077 441 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 441 E C 1.864 178.621 176.600 0.262 0.000 0.989 441 E CA 0.733 57.253 56.400 0.201 0.000 0.800 441 E CB -0.092 29.721 29.700 0.190 0.000 0.746 441 E HN 0.227 nan 8.360 nan 0.000 0.452 442 Y N 1.772 122.194 120.300 0.204 0.000 2.114 442 Y HA -0.325 4.224 4.550 -0.001 0.000 0.282 442 Y C 2.354 178.314 175.900 0.101 0.000 1.165 442 Y CA 2.267 60.486 58.100 0.199 0.000 1.148 442 Y CB -0.678 37.937 38.460 0.258 0.000 0.972 442 Y HN 0.139 nan 8.280 nan 0.000 0.504 443 Q N -0.736 119.128 119.800 0.107 0.000 2.030 443 Q HA -0.151 4.188 4.340 -0.002 0.000 0.204 443 Q C 2.507 178.491 176.000 -0.026 0.000 0.986 443 Q CA 2.047 57.845 55.803 -0.008 0.000 0.843 443 Q CB -0.760 28.010 28.738 0.054 0.000 0.904 443 Q HN 0.562 nan 8.270 nan 0.000 0.420 444 G N 0.898 109.714 108.800 0.026 0.000 2.476 444 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.218 444 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.218 444 G C 1.371 176.265 174.900 -0.011 0.000 1.164 444 G CA 1.220 46.329 45.100 0.016 0.000 0.768 444 G HN 0.411 nan 8.290 nan 0.000 0.560 445 I N 0.276 120.841 120.570 -0.008 0.000 2.252 445 I HA -0.084 4.085 4.170 -0.002 0.000 0.245 445 I C 2.685 178.739 176.117 -0.105 0.000 1.102 445 I CA 0.592 61.874 61.300 -0.030 0.000 1.385 445 I CB -0.124 37.890 38.000 0.023 0.000 1.064 445 I HN 0.121 nan 8.210 nan 0.000 0.414 446 L N -0.127 120.973 121.223 -0.205 0.000 2.093 446 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 446 L C 2.458 179.242 176.870 -0.143 0.000 1.085 446 L CA 1.199 55.892 54.840 -0.245 0.000 0.755 446 L CB -0.432 41.397 42.059 -0.384 0.000 0.904 446 L HN 0.277 nan 8.230 nan 0.000 0.435 447 L N -0.389 120.774 121.223 -0.100 0.000 2.027 447 L HA -0.062 4.277 4.340 -0.002 0.000 0.206 447 L C 1.780 178.621 176.870 -0.048 0.000 1.074 447 L CA 0.413 55.216 54.840 -0.061 0.000 0.745 447 L CB -0.600 41.437 42.059 -0.037 0.000 0.898 447 L HN 0.188 nan 8.230 nan 0.000 0.433 448 A N 0.000 122.796 122.820 -0.041 0.000 2.254 448 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 448 A CA 0.000 52.019 52.037 -0.029 0.000 0.836 448 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 448 A HN 0.000 nan 8.150 nan 0.000 0.486