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 1ycs_1_B DATA FIRST_RESID 327 DATA SEQUENCE PLALLLDSSL EGEFDLVQRI IYEVDDPSLP NDEGITALHN AVCAGHTEIV DATA SEQUENCE KFLVQFGVNV NAADSDGWTP LHCAASCNNV QVCKFLVESG AAVFAMTYSD DATA SEQUENCE MQTAADKCEE MEEGYTQCSQ FLYGVQEKMG IMNKGVIYAL WDYEPQNDDE DATA SEQUENCE LPMKEGDCMT IIHREDEDEI EWWWARLNDK EGYVPRNLLG LYP 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 327 P HA 0.000 nan 4.420 nan 0.000 0.216 327 P C 0.000 177.312 177.300 0.021 0.000 1.155 327 P CA 0.000 63.114 63.100 0.024 0.000 0.800 327 P CB 0.000 31.713 31.700 0.021 0.000 0.726 328 L N 0.977 122.212 121.223 0.019 0.000 2.127 328 L HA 0.002 4.342 4.340 -0.000 0.000 0.211 328 L C 2.747 179.628 176.870 0.018 0.000 1.089 328 L CA 2.699 57.550 54.840 0.017 0.000 0.757 328 L CB -0.095 41.976 42.059 0.019 0.000 0.899 328 L HN 0.789 nan 8.230 nan 0.000 0.434 329 A N -0.794 122.036 122.820 0.017 0.000 2.019 329 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 329 A C 2.073 179.668 177.584 0.019 0.000 1.164 329 A CA 1.356 53.403 52.037 0.016 0.000 0.644 329 A CB -0.539 18.469 19.000 0.013 0.000 0.805 329 A HN 0.392 nan 8.150 nan 0.000 0.449 330 L N -0.576 120.659 121.223 0.020 0.000 2.027 330 L HA -0.020 4.320 4.340 -0.000 0.000 0.206 330 L C 2.281 179.167 176.870 0.026 0.000 1.074 330 L CA 1.511 56.364 54.840 0.022 0.000 0.745 330 L CB -0.717 41.355 42.059 0.022 0.000 0.898 330 L HN 0.444 nan 8.230 nan 0.000 0.433 331 L N -1.504 119.733 121.223 0.024 0.000 2.017 331 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 331 L C 2.490 179.383 176.870 0.038 0.000 1.073 331 L CA 1.241 56.098 54.840 0.028 0.000 0.745 331 L CB -0.187 41.878 42.059 0.010 0.000 0.894 331 L HN 0.278 nan 8.230 nan 0.000 0.432 332 L N -0.604 120.638 121.223 0.033 0.000 2.012 332 L HA -0.296 4.044 4.340 -0.000 0.000 0.210 332 L C 2.197 179.091 176.870 0.041 0.000 1.073 332 L CA 1.655 56.517 54.840 0.037 0.000 0.748 332 L CB -0.721 41.354 42.059 0.026 0.000 0.891 332 L HN 0.380 nan 8.230 nan 0.000 0.431 333 D N -0.725 119.696 120.400 0.035 0.000 2.194 333 D HA -0.094 4.546 4.640 -0.000 0.000 0.204 333 D C 2.333 178.662 176.300 0.048 0.000 0.964 333 D CA 1.531 55.553 54.000 0.036 0.000 0.846 333 D CB 0.133 40.949 40.800 0.026 0.000 0.962 333 D HN 0.363 nan 8.370 nan 0.000 0.490 334 S N 0.427 116.155 115.700 0.047 0.000 2.402 334 S HA -0.080 4.390 4.470 -0.000 0.000 0.229 334 S C 2.183 176.829 174.600 0.076 0.000 1.021 334 S CA 0.839 59.069 58.200 0.050 0.000 0.974 334 S CB -0.133 63.094 63.200 0.044 0.000 0.800 334 S HN -0.021 nan 8.310 nan 0.000 0.484 335 S N 2.042 117.795 115.700 0.089 0.000 2.355 335 S HA 0.048 4.518 4.470 -0.000 0.000 0.222 335 S C 1.752 176.459 174.600 0.178 0.000 1.031 335 S CA 1.153 59.426 58.200 0.123 0.000 0.993 335 S CB -0.641 62.615 63.200 0.093 0.000 0.859 335 S HN 0.428 nan 8.310 nan 0.000 0.453 336 L N 1.922 123.214 121.223 0.114 0.000 2.017 336 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 336 L C 1.920 178.901 176.870 0.185 0.000 1.073 336 L CA 1.900 56.797 54.840 0.095 0.000 0.745 336 L CB -0.596 41.493 42.059 0.051 0.000 0.894 336 L HN 0.069 nan 8.230 nan 0.000 0.432 337 E N -0.041 120.246 120.200 0.146 0.000 2.435 337 E HA 0.189 4.539 4.350 -0.000 0.000 0.195 337 E C 1.190 177.826 176.600 0.061 0.000 1.029 337 E CA 0.701 57.173 56.400 0.119 0.000 0.865 337 E CB -0.186 29.546 29.700 0.052 0.000 0.833 337 E HN 0.551 nan 8.360 nan 0.000 0.510 338 G N 1.367 110.178 108.800 0.018 0.000 2.212 338 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.255 338 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.255 338 G C -0.259 174.547 174.900 -0.156 0.000 1.062 338 G CA 0.153 45.033 45.100 -0.366 0.000 0.815 338 G HN 0.183 nan 8.290 nan 0.000 0.497 339 E N -0.179 120.005 120.200 -0.027 0.000 2.069 339 E HA 0.480 4.830 4.350 -0.000 0.000 0.254 339 E C 1.121 177.769 176.600 0.081 0.000 1.088 339 E CA -0.945 55.462 56.400 0.011 0.000 1.017 339 E CB -0.159 29.549 29.700 0.012 0.000 1.226 339 E HN 0.234 nan 8.360 nan 0.000 0.458 340 F N 1.938 121.816 119.950 -0.121 0.000 2.161 340 F HA -0.227 4.300 4.527 -0.000 0.000 0.300 340 F C 1.321 177.016 175.800 -0.174 0.000 1.089 340 F CA 1.611 59.523 58.000 -0.148 0.000 1.282 340 F CB 0.166 39.078 39.000 -0.148 0.000 1.010 340 F HN 0.386 nan 8.300 nan 0.000 0.485 341 D N 0.213 120.560 120.400 -0.089 0.000 2.097 341 D HA -0.198 4.442 4.640 -0.000 0.000 0.195 341 D C 2.606 178.834 176.300 -0.120 0.000 0.989 341 D CA 1.170 55.053 54.000 -0.195 0.000 0.827 341 D CB -0.538 40.186 40.800 -0.127 0.000 0.966 341 D HN 0.323 nan 8.370 nan 0.000 0.456 342 L N 0.826 122.022 121.223 -0.044 0.000 1.994 342 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 342 L C 2.539 179.412 176.870 0.004 0.000 1.071 342 L CA 0.892 55.724 54.840 -0.014 0.000 0.745 342 L CB -0.217 41.844 42.059 0.004 0.000 0.892 342 L HN -0.117 nan 8.230 nan 0.000 0.431 343 V N 0.078 120.010 119.914 0.031 0.000 2.250 343 V HA -0.415 3.705 4.120 -0.000 0.000 0.250 343 V C 2.472 178.576 176.094 0.016 0.000 1.060 343 V CA 2.340 64.675 62.300 0.059 0.000 1.030 343 V CB -0.699 31.212 31.823 0.146 0.000 0.643 343 V HN 0.582 nan 8.190 nan 0.000 0.445 344 Q N -0.860 118.862 119.800 -0.130 0.000 2.181 344 Q HA -0.228 4.112 4.340 -0.000 0.000 0.205 344 Q C 2.425 178.509 176.000 0.140 0.000 0.980 344 Q CA 1.573 57.268 55.803 -0.180 0.000 0.862 344 Q CB -0.195 28.251 28.738 -0.487 0.000 0.905 344 Q HN 0.608 nan 8.270 nan 0.000 0.429 345 R N 0.253 120.788 120.500 0.059 0.000 2.055 345 R HA -0.115 4.225 4.340 -0.000 0.000 0.228 345 R C 2.200 178.608 176.300 0.181 0.000 1.143 345 R CA 1.536 57.694 56.100 0.096 0.000 0.945 345 R CB -0.371 29.940 30.300 0.019 0.000 0.841 345 R HN 0.291 nan 8.270 nan 0.000 0.429 346 I N -1.091 119.547 120.570 0.113 0.000 2.928 346 I HA 0.005 4.175 4.170 -0.000 0.000 0.266 346 I C 1.951 178.114 176.117 0.076 0.000 1.234 346 I CA 0.845 62.203 61.300 0.097 0.000 1.483 346 I CB -0.421 37.610 38.000 0.051 0.000 1.097 346 I HN 0.044 nan 8.210 nan 0.000 0.455 347 I N 0.066 120.650 120.570 0.023 0.000 2.423 347 I HA -0.316 3.854 4.170 -0.000 0.000 0.254 347 I C 2.069 178.069 176.117 -0.195 0.000 1.151 347 I CA 1.704 62.869 61.300 -0.225 0.000 1.421 347 I CB -0.071 37.610 38.000 -0.533 0.000 1.079 347 I HN 0.170 nan 8.210 nan 0.000 0.431 348 Y N 0.149 120.507 120.300 0.098 0.000 2.420 348 Y HA 0.024 4.574 4.550 -0.000 0.000 0.292 348 Y C 1.576 177.538 175.900 0.103 0.000 1.119 348 Y CA 0.445 58.643 58.100 0.164 0.000 1.229 348 Y CB -0.302 38.255 38.460 0.163 0.000 1.026 348 Y HN 0.124 nan 8.280 nan 0.000 0.554 349 E N 0.581 120.903 120.200 0.203 0.000 2.545 349 E HA 0.263 4.613 4.350 -0.000 0.000 0.271 349 E C -0.896 175.753 176.600 0.082 0.000 1.508 349 E CA 0.029 56.503 56.400 0.125 0.000 1.774 349 E CB -0.211 29.546 29.700 0.096 0.000 1.460 349 E HN 0.012 nan 8.360 nan 0.000 0.449 350 V N 2.101 122.066 119.914 0.085 0.000 5.652 350 V HA -0.150 3.970 4.120 -0.000 0.000 0.301 350 V C -0.001 176.129 176.094 0.060 0.000 1.095 350 V CA -0.056 62.281 62.300 0.061 0.000 1.764 350 V CB -0.205 31.641 31.823 0.039 0.000 0.118 350 V HN 0.579 nan 8.190 nan 0.000 0.444 351 D N 0.471 120.937 120.400 0.111 0.000 2.355 351 D HA -0.012 4.628 4.640 -0.000 0.000 0.253 351 D C 0.307 176.711 176.300 0.173 0.000 1.187 351 D CA 0.681 54.792 54.000 0.186 0.000 0.900 351 D CB 0.054 40.984 40.800 0.218 0.000 0.915 351 D HN 0.900 nan 8.370 nan 0.000 0.516 352 D N -2.027 118.438 120.400 0.107 0.000 2.997 352 D HA 0.185 4.825 4.640 -0.000 0.000 0.362 352 D C -2.230 174.105 176.300 0.059 0.000 1.298 352 D CA -1.479 52.570 54.000 0.083 0.000 0.756 352 D CB 1.312 42.150 40.800 0.064 0.000 1.216 352 D HN -0.182 nan 8.370 nan 0.000 0.496 353 P HA -0.265 nan 4.420 nan 0.000 0.214 353 P C 0.242 177.561 177.300 0.032 0.000 1.164 353 P CA 1.733 64.841 63.100 0.014 0.000 0.942 353 P CB 0.029 31.717 31.700 -0.019 0.000 0.791 354 S N -3.098 112.628 115.700 0.043 0.000 3.581 354 S HA -0.184 4.286 4.470 -0.000 0.000 0.354 354 S C 0.029 174.658 174.600 0.047 0.000 1.059 354 S CA 0.080 58.309 58.200 0.049 0.000 1.060 354 S CB -2.625 60.602 63.200 0.046 0.000 0.908 354 S HN 0.097 nan 8.310 nan 0.000 0.475 355 L N 0.927 122.178 121.223 0.047 0.000 2.513 355 L HA 0.278 4.618 4.340 -0.000 0.000 0.272 355 L C -0.727 176.177 176.870 0.057 0.000 1.187 355 L CA -0.411 54.457 54.840 0.047 0.000 0.895 355 L CB -0.027 42.062 42.059 0.050 0.000 1.147 355 L HN 0.121 nan 8.230 nan 0.000 0.483 356 P HA 0.029 nan 4.420 nan 0.000 0.448 356 P C -0.717 176.585 177.300 0.004 0.000 1.005 356 P CA 0.044 63.163 63.100 0.032 0.000 1.923 356 P CB 0.551 32.273 31.700 0.037 0.000 1.183 357 N N 1.942 120.645 118.700 0.005 0.000 4.223 357 N HA -0.126 4.614 4.740 -0.000 0.000 0.326 357 N C 0.407 175.909 175.510 -0.012 0.000 2.055 357 N CA 1.300 54.346 53.050 -0.007 0.000 3.058 357 N CB -1.125 37.351 38.487 -0.018 0.000 0.298 357 N HN 0.195 nan 8.380 nan 0.000 0.838 358 D N 1.380 121.775 120.400 -0.010 0.000 2.322 358 D HA -0.213 4.427 4.640 -0.000 0.000 0.210 358 D C 0.605 176.896 176.300 -0.015 0.000 0.983 358 D CA 2.066 56.061 54.000 -0.008 0.000 0.902 358 D CB -0.072 40.723 40.800 -0.008 0.000 0.905 358 D HN 0.809 nan 8.370 nan 0.000 0.483 359 E N -0.901 119.281 120.200 -0.031 0.000 2.498 359 E HA 0.328 4.678 4.350 -0.000 0.000 0.203 359 E C 1.351 177.914 176.600 -0.062 0.000 1.013 359 E CA 0.372 56.745 56.400 -0.045 0.000 0.927 359 E CB 0.931 30.593 29.700 -0.063 0.000 1.012 359 E HN 0.364 nan 8.360 nan 0.000 0.482 360 G N 1.877 110.640 108.800 -0.062 0.000 2.175 360 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 360 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 360 G C 0.364 175.127 174.900 -0.228 0.000 0.982 360 G CA 0.196 45.246 45.100 -0.082 0.000 0.641 360 G HN 0.360 nan 8.290 nan 0.000 0.527 361 I N 0.965 121.391 120.570 -0.240 0.000 2.474 361 I HA 0.716 4.886 4.170 -0.000 0.000 0.287 361 I C 0.655 176.697 176.117 -0.126 0.000 1.048 361 I CA -0.029 61.059 61.300 -0.354 0.000 1.383 361 I CB 1.193 39.073 38.000 -0.200 0.000 1.412 361 I HN 0.229 nan 8.210 nan 0.000 0.531 362 T N 2.018 116.586 114.554 0.023 0.000 2.870 362 T HA 0.650 5.000 4.350 -0.000 0.000 0.277 362 T C 1.096 175.891 174.700 0.157 0.000 1.000 362 T CA -0.250 61.943 62.100 0.154 0.000 0.982 362 T CB 1.563 70.588 68.868 0.262 0.000 1.249 362 T HN 0.716 nan 8.240 nan 0.000 0.589 363 A N 0.019 122.906 122.820 0.111 0.000 1.902 363 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 363 A C 2.146 179.787 177.584 0.095 0.000 1.181 363 A CA 1.537 53.625 52.037 0.085 0.000 0.623 363 A CB -1.140 17.894 19.000 0.056 0.000 0.818 363 A HN 0.744 nan 8.150 nan 0.000 0.443 364 L N -0.656 120.624 121.223 0.095 0.000 2.275 364 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 364 L C 2.129 179.017 176.870 0.031 0.000 1.119 364 L CA 1.812 56.682 54.840 0.050 0.000 0.790 364 L CB -0.871 41.195 42.059 0.012 0.000 0.919 364 L HN 0.518 nan 8.230 nan 0.000 0.443 365 H N -0.701 118.397 119.070 0.046 0.000 2.343 365 H HA -0.024 4.532 4.556 -0.000 0.000 0.303 365 H C 1.901 177.239 175.328 0.016 0.000 1.068 365 H CA 1.614 57.691 56.048 0.048 0.000 1.359 365 H CB 0.055 29.846 29.762 0.049 0.000 1.402 365 H HN 0.538 nan 8.280 nan 0.000 0.515 366 N N 0.538 119.320 118.700 0.138 0.000 2.120 366 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 366 N C 2.153 177.654 175.510 -0.014 0.000 1.024 366 N CA 0.747 53.826 53.050 0.049 0.000 0.852 366 N CB 0.037 38.555 38.487 0.051 0.000 1.003 366 N HN 0.203 nan 8.380 nan 0.000 0.424 367 A N 1.047 123.871 122.820 0.007 0.000 1.858 367 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 367 A C 2.465 179.989 177.584 -0.099 0.000 1.190 367 A CA 1.185 53.203 52.037 -0.033 0.000 0.617 367 A CB -0.863 18.153 19.000 0.027 0.000 0.827 367 A HN 0.089 nan 8.150 nan 0.000 0.443 368 V N -0.894 118.999 119.914 -0.036 0.000 2.332 368 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 368 V C 2.691 178.756 176.094 -0.048 0.000 1.055 368 V CA 2.098 64.382 62.300 -0.027 0.000 1.038 368 V CB -1.042 30.784 31.823 0.006 0.000 0.651 368 V HN 0.725 nan 8.190 nan 0.000 0.450 369 C N 0.039 119.317 119.300 -0.038 0.000 2.462 369 C HA -0.059 4.401 4.460 -0.000 0.000 0.278 369 C C 3.024 177.939 174.990 -0.126 0.000 1.253 369 C CA 0.909 59.899 59.018 -0.046 0.000 1.713 369 C CB -1.205 26.525 27.740 -0.017 0.000 2.049 369 C HN 0.625 nan 8.230 nan 0.000 0.477 370 A N -0.708 121.968 122.820 -0.240 0.000 2.119 370 A HA 0.368 4.688 4.320 -0.000 0.000 0.217 370 A C 1.500 178.771 177.584 -0.522 0.000 1.153 370 A CA 1.359 53.153 52.037 -0.405 0.000 0.692 370 A CB -0.886 17.752 19.000 -0.603 0.000 0.799 370 A HN 1.471 nan 8.150 nan 0.000 0.458 371 G N -0.471 108.090 108.800 -0.398 0.000 2.470 371 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.286 371 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.286 371 G C -0.336 174.487 174.900 -0.129 0.000 1.115 371 G CA 0.236 45.210 45.100 -0.209 0.000 1.122 371 G HN 0.861 nan 8.290 nan 0.000 0.522 372 H N 0.445 119.475 119.070 -0.066 0.000 2.340 372 H HA 0.315 4.871 4.556 -0.000 0.000 0.233 372 H C 1.786 177.016 175.328 -0.163 0.000 1.435 372 H CA -0.262 55.718 56.048 -0.113 0.000 1.389 372 H CB 0.658 30.349 29.762 -0.118 0.000 1.491 372 H HN 0.264 nan 8.280 nan 0.000 0.518 373 T N 0.785 115.312 114.554 -0.045 0.000 2.653 373 T HA -0.323 4.027 4.350 -0.000 0.000 0.267 373 T C 2.185 176.752 174.700 -0.222 0.000 1.037 373 T CA 2.040 64.060 62.100 -0.133 0.000 1.159 373 T CB 0.044 68.835 68.868 -0.129 0.000 0.859 373 T HN 0.717 nan 8.240 nan 0.000 0.449 374 E N 1.537 121.585 120.200 -0.255 0.000 2.110 374 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 374 E C 2.236 178.478 176.600 -0.596 0.000 0.988 374 E CA 1.240 57.408 56.400 -0.387 0.000 0.804 374 E CB -0.635 28.827 29.700 -0.396 0.000 0.745 374 E HN 0.565 nan 8.360 nan 0.000 0.458 375 I N 1.126 121.350 120.570 -0.575 0.000 2.353 375 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 375 I C 2.649 178.725 176.117 -0.069 0.000 1.119 375 I CA 0.544 61.610 61.300 -0.389 0.000 1.417 375 I CB -0.175 37.702 38.000 -0.204 0.000 1.078 375 I HN -0.060 nan 8.210 nan 0.000 0.421 376 V N 1.076 120.944 119.914 -0.077 0.000 2.332 376 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 376 V C 2.535 178.653 176.094 0.041 0.000 1.055 376 V CA 1.869 64.172 62.300 0.006 0.000 1.038 376 V CB -0.594 31.223 31.823 -0.010 0.000 0.651 376 V HN 0.313 nan 8.190 nan 0.000 0.450 377 K N -0.476 119.824 120.400 -0.165 0.000 2.002 377 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 377 K C 1.885 178.536 176.600 0.085 0.000 1.048 377 K CA 1.673 57.804 56.287 -0.259 0.000 0.930 377 K CB -0.749 31.526 32.500 -0.375 0.000 0.714 377 K HN 0.403 nan 8.250 nan 0.000 0.438 378 F N 1.232 121.188 119.950 0.011 0.000 2.065 378 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 378 F C 1.580 177.502 175.800 0.202 0.000 1.112 378 F CA 1.610 59.714 58.000 0.173 0.000 1.212 378 F CB -0.481 38.702 39.000 0.305 0.000 0.975 378 F HN -0.062 nan 8.300 nan 0.000 0.476 379 L N -0.536 120.655 121.223 -0.054 0.000 2.012 379 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 379 L C 2.418 179.276 176.870 -0.020 0.000 1.073 379 L CA 1.315 56.083 54.840 -0.121 0.000 0.748 379 L CB -1.098 40.974 42.059 0.022 0.000 0.891 379 L HN 0.062 nan 8.230 nan 0.000 0.431 380 V N -0.743 119.221 119.914 0.084 0.000 2.295 380 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 380 V C 2.515 178.651 176.094 0.069 0.000 1.049 380 V CA 1.718 64.082 62.300 0.105 0.000 1.024 380 V CB -0.459 31.508 31.823 0.241 0.000 0.648 380 V HN 0.399 nan 8.190 nan 0.000 0.447 381 Q N -0.559 119.304 119.800 0.105 0.000 2.096 381 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 381 Q C 1.916 177.884 176.000 -0.054 0.000 0.982 381 Q CA 1.965 57.797 55.803 0.048 0.000 0.850 381 Q CB -0.638 28.148 28.738 0.081 0.000 0.901 381 Q HN 0.626 nan 8.270 nan 0.000 0.422 382 F N -0.992 118.769 119.950 -0.314 0.000 2.250 382 F HA -0.049 4.478 4.527 -0.000 0.000 0.301 382 F C 1.345 177.022 175.800 -0.204 0.000 1.077 382 F CA 1.758 59.536 58.000 -0.369 0.000 1.348 382 F CB 0.177 38.800 39.000 -0.627 0.000 1.040 382 F HN 0.252 nan 8.300 nan 0.000 0.509 383 G N -0.318 108.487 108.800 0.008 0.000 2.159 383 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.170 383 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.170 383 G C -0.026 174.897 174.900 0.038 0.000 1.007 383 G CA -0.066 45.025 45.100 -0.014 0.000 0.672 383 G HN 0.224 nan 8.290 nan 0.000 0.507 384 V N 1.875 121.832 119.914 0.072 0.000 2.694 384 V HA 0.068 4.188 4.120 -0.000 0.000 0.306 384 V C 1.372 177.477 176.094 0.019 0.000 1.054 384 V CA 0.330 62.661 62.300 0.052 0.000 1.161 384 V CB 1.136 32.980 31.823 0.036 0.000 0.916 384 V HN 0.556 nan 8.190 nan 0.000 0.490 385 N N 4.025 122.737 118.700 0.019 0.000 2.414 385 N HA -0.026 4.714 4.740 -0.000 0.000 0.268 385 N C 1.093 176.598 175.510 -0.009 0.000 1.286 385 N CA -0.014 53.035 53.050 -0.003 0.000 0.896 385 N CB 1.219 39.721 38.487 0.024 0.000 1.093 385 N HN 0.597 nan 8.380 nan 0.000 0.480 386 V N 1.397 121.283 119.914 -0.047 0.000 2.759 386 V HA -0.063 4.057 4.120 -0.000 0.000 0.256 386 V C 0.788 176.857 176.094 -0.041 0.000 1.080 386 V CA 1.116 63.380 62.300 -0.059 0.000 1.101 386 V CB -0.443 31.324 31.823 -0.093 0.000 0.698 386 V HN 0.628 nan 8.190 nan 0.000 0.477 387 N N 1.379 120.076 118.700 -0.005 0.000 2.380 387 N HA 0.463 5.203 4.740 -0.000 0.000 0.255 387 N C 0.423 176.044 175.510 0.185 0.000 1.158 387 N CA 0.519 53.627 53.050 0.097 0.000 0.878 387 N CB 0.713 39.292 38.487 0.153 0.000 1.138 387 N HN 0.605 nan 8.380 nan 0.000 0.509 388 A N 0.655 123.566 122.820 0.153 0.000 2.488 388 A HA 0.558 4.878 4.320 -0.000 0.000 0.249 388 A C 0.390 178.219 177.584 0.408 0.000 1.083 388 A CA -0.261 51.940 52.037 0.273 0.000 0.768 388 A CB 0.159 19.341 19.000 0.304 0.000 1.017 388 A HN 0.280 nan 8.150 nan 0.000 0.496 389 A N 3.348 126.371 122.820 0.338 0.000 2.318 389 A HA 0.632 4.952 4.320 -0.000 0.000 0.324 389 A C 0.026 177.722 177.584 0.186 0.000 1.170 389 A CA -0.513 51.700 52.037 0.292 0.000 0.810 389 A CB 0.506 19.650 19.000 0.240 0.000 1.198 389 A HN 0.950 nan 8.150 nan 0.000 0.484 390 D N 1.697 122.151 120.400 0.091 0.000 2.469 390 D HA 0.228 4.868 4.640 -0.000 0.000 0.278 390 D C 1.235 177.566 176.300 0.051 0.000 1.231 390 D CA 0.208 54.188 54.000 -0.033 0.000 1.075 390 D CB -0.229 40.452 40.800 -0.198 0.000 1.121 390 D HN 0.227 nan 8.370 nan 0.000 0.571 391 S N -0.857 114.860 115.700 0.029 0.000 2.393 391 S HA -0.271 4.199 4.470 -0.000 0.000 0.235 391 S C 1.098 175.783 174.600 0.141 0.000 1.061 391 S CA 2.170 60.423 58.200 0.089 0.000 1.129 391 S CB -0.616 62.598 63.200 0.023 0.000 1.011 391 S HN 0.698 nan 8.310 nan 0.000 0.436 392 D N -0.484 119.926 120.400 0.016 0.000 2.325 392 D HA 0.318 4.958 4.640 -0.000 0.000 0.234 392 D C 1.028 177.013 176.300 -0.524 0.000 1.122 392 D CA 0.673 54.645 54.000 -0.046 0.000 0.850 392 D CB -0.367 40.475 40.800 0.070 0.000 0.921 392 D HN 0.463 nan 8.370 nan 0.000 0.513 393 G N -0.205 108.083 108.800 -0.854 0.000 2.159 393 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.256 393 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.256 393 G C -0.092 174.520 174.900 -0.479 0.000 0.977 393 G CA -0.244 44.128 45.100 -1.213 0.000 0.652 393 G HN 0.220 nan 8.290 nan 0.000 0.531 394 W N 2.186 123.238 121.300 -0.413 0.000 2.368 394 W HA 0.518 5.178 4.660 -0.000 0.000 0.316 394 W C 1.332 177.938 176.519 0.146 0.000 1.375 394 W CA 0.636 57.834 57.345 -0.246 0.000 1.261 394 W CB 0.508 29.904 29.460 -0.107 0.000 1.298 394 W HN 0.400 nan 8.180 nan 0.000 0.539 395 T N 1.088 115.904 114.554 0.438 0.000 2.923 395 T HA 0.400 4.749 4.350 -0.000 0.000 0.281 395 T C -1.960 172.819 174.700 0.131 0.000 0.995 395 T CA -1.989 60.304 62.100 0.323 0.000 0.985 395 T CB 1.788 70.822 68.868 0.276 0.000 1.114 395 T HN 0.043 nan 8.240 nan 0.000 0.548 396 P HA 0.036 nan 4.420 nan 0.000 0.220 396 P C 1.567 178.857 177.300 -0.017 0.000 1.148 396 P CA 0.207 63.214 63.100 -0.155 0.000 0.803 396 P CB -0.013 31.561 31.700 -0.211 0.000 0.782 397 L N -1.250 119.944 121.223 -0.048 0.000 2.056 397 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 397 L C 2.154 178.950 176.870 -0.123 0.000 1.078 397 L CA 2.023 56.801 54.840 -0.103 0.000 0.749 397 L CB -1.128 40.816 42.059 -0.192 0.000 0.901 397 L HN 0.022 nan 8.230 nan 0.000 0.433 398 H N -2.289 116.720 119.070 -0.101 0.000 2.387 398 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 398 H C 2.330 177.664 175.328 0.009 0.000 1.099 398 H CA 2.003 57.900 56.048 -0.252 0.000 1.315 398 H CB -0.388 29.042 29.762 -0.555 0.000 1.380 398 H HN 0.407 nan 8.280 nan 0.000 0.513 399 C N 0.100 119.615 119.300 0.359 0.000 2.457 399 C HA 0.011 4.471 4.460 -0.000 0.000 0.278 399 C C 3.007 178.108 174.990 0.185 0.000 1.309 399 C CA 0.726 59.972 59.018 0.380 0.000 1.735 399 C CB -0.935 26.977 27.740 0.287 0.000 1.992 399 C HN 0.698 nan 8.230 nan 0.000 0.493 400 A N 0.676 123.553 122.820 0.094 0.000 1.873 400 A HA 0.122 4.442 4.320 -0.000 0.000 0.215 400 A C 2.372 179.978 177.584 0.037 0.000 1.186 400 A CA 1.916 53.980 52.037 0.045 0.000 0.616 400 A CB -0.953 18.058 19.000 0.018 0.000 0.823 400 A HN 0.530 nan 8.150 nan 0.000 0.442 401 A N 0.431 123.260 122.820 0.015 0.000 1.933 401 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 401 A C 2.458 180.063 177.584 0.035 0.000 1.175 401 A CA 2.280 54.311 52.037 -0.009 0.000 0.628 401 A CB -1.001 17.946 19.000 -0.088 0.000 0.814 401 A HN 1.019 nan 8.150 nan 0.000 0.444 402 S N -1.458 114.307 115.700 0.109 0.000 2.442 402 S HA -0.151 4.319 4.470 -0.000 0.000 0.236 402 S C 1.513 176.184 174.600 0.118 0.000 1.007 402 S CA 1.290 59.595 58.200 0.175 0.000 0.965 402 S CB -1.033 62.409 63.200 0.404 0.000 0.773 402 S HN 0.525 nan 8.310 nan 0.000 0.504 403 C N 1.616 120.970 119.300 0.090 0.000 2.697 403 C HA 0.387 4.847 4.460 -0.000 0.000 0.267 403 C C 0.730 175.743 174.990 0.039 0.000 1.278 403 C CA -0.576 58.475 59.018 0.055 0.000 1.708 403 C CB -1.654 26.110 27.740 0.040 0.000 1.860 403 C HN 0.618 nan 8.230 nan 0.000 0.589 404 N N 1.792 120.515 118.700 0.038 0.000 2.725 404 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 404 N C -0.428 175.092 175.510 0.016 0.000 1.103 404 N CA 0.664 53.734 53.050 0.033 0.000 0.707 404 N CB -1.502 37.018 38.487 0.055 0.000 1.043 404 N HN 0.605 nan 8.380 nan 0.000 0.553 405 N N 1.154 119.855 118.700 0.002 0.000 2.868 405 N HA 0.176 4.916 4.740 -0.000 0.000 0.252 405 N C 1.261 176.733 175.510 -0.063 0.000 1.130 405 N CA -0.123 52.913 53.050 -0.023 0.000 1.026 405 N CB 0.449 38.927 38.487 -0.015 0.000 1.335 405 N HN -0.023 nan 8.380 nan 0.000 0.516 406 V N 1.684 121.540 119.914 -0.097 0.000 2.469 406 V HA -0.206 3.914 4.120 -0.000 0.000 0.251 406 V C 2.374 178.271 176.094 -0.329 0.000 1.064 406 V CA 1.269 63.431 62.300 -0.230 0.000 1.066 406 V CB -0.348 31.345 31.823 -0.217 0.000 0.667 406 V HN 0.485 nan 8.190 nan 0.000 0.461 407 Q N 0.120 119.806 119.800 -0.190 0.000 2.046 407 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 407 Q C 2.396 178.344 176.000 -0.085 0.000 0.975 407 Q CA 1.528 57.240 55.803 -0.152 0.000 0.836 407 Q CB -0.596 28.082 28.738 -0.099 0.000 0.896 407 Q HN 0.562 nan 8.270 nan 0.000 0.428 408 V N -0.199 119.686 119.914 -0.048 0.000 2.427 408 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 408 V C 2.449 178.574 176.094 0.052 0.000 1.051 408 V CA 1.386 63.711 62.300 0.041 0.000 1.048 408 V CB -0.531 31.306 31.823 0.024 0.000 0.666 408 V HN 0.345 nan 8.190 nan 0.000 0.456 409 C N -0.373 118.900 119.300 -0.045 0.000 2.429 409 C HA -0.173 4.287 4.460 -0.000 0.000 0.277 409 C C 2.768 177.741 174.990 -0.028 0.000 1.262 409 C CA 1.419 60.425 59.018 -0.020 0.000 1.733 409 C CB -0.860 26.881 27.740 0.001 0.000 2.010 409 C HN 0.561 nan 8.230 nan 0.000 0.483 410 K N -0.317 119.890 120.400 -0.322 0.000 2.148 410 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 410 K C 1.836 178.441 176.600 0.008 0.000 1.050 410 K CA 1.294 57.421 56.287 -0.267 0.000 0.942 410 K CB -0.291 31.936 32.500 -0.455 0.000 0.724 410 K HN 0.481 nan 8.250 nan 0.000 0.446 411 F N 1.335 121.229 119.950 -0.093 0.000 2.084 411 F HA -0.101 4.426 4.527 -0.000 0.000 0.296 411 F C 1.545 177.329 175.800 -0.026 0.000 1.111 411 F CA 1.263 59.230 58.000 -0.054 0.000 1.224 411 F CB -0.340 38.623 39.000 -0.061 0.000 0.991 411 F HN -0.084 nan 8.300 nan 0.000 0.471 412 L N -0.470 120.605 121.223 -0.247 0.000 2.012 412 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 412 L C 2.440 179.185 176.870 -0.208 0.000 1.073 412 L CA 1.244 55.907 54.840 -0.294 0.000 0.748 412 L CB -1.017 40.989 42.059 -0.088 0.000 0.891 412 L HN 0.020 nan 8.230 nan 0.000 0.431 413 V N -0.230 119.645 119.914 -0.065 0.000 2.255 413 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 413 V C 2.497 178.572 176.094 -0.032 0.000 1.051 413 V CA 2.074 64.376 62.300 0.003 0.000 1.018 413 V CB -0.457 31.452 31.823 0.143 0.000 0.641 413 V HN 0.413 nan 8.190 nan 0.000 0.445 414 E N 0.760 120.914 120.200 -0.078 0.000 2.130 414 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 414 E C 1.990 178.435 176.600 -0.258 0.000 0.998 414 E CA 1.732 58.051 56.400 -0.135 0.000 0.806 414 E CB -0.188 29.429 29.700 -0.139 0.000 0.738 414 E HN 0.759 nan 8.360 nan 0.000 0.459 415 S N -2.139 113.348 115.700 -0.354 0.000 2.597 415 S HA 0.398 4.868 4.470 -0.000 0.000 0.224 415 S C 1.081 175.673 174.600 -0.014 0.000 0.955 415 S CA 0.062 58.055 58.200 -0.345 0.000 0.933 415 S CB 1.000 63.866 63.200 -0.557 0.000 0.788 415 S HN 0.368 nan 8.310 nan 0.000 0.488 416 G N 0.672 109.553 108.800 0.135 0.000 2.148 416 G HA2 0.056 4.016 3.960 -0.000 0.000 0.157 416 G HA3 0.056 4.016 3.960 -0.000 0.000 0.157 416 G C 0.143 174.992 174.900 -0.084 0.000 1.012 416 G CA -0.477 44.702 45.100 0.132 0.000 0.677 416 G HN 0.973 nan 8.290 nan 0.000 0.506 417 A N 0.251 123.029 122.820 -0.069 0.000 2.511 417 A HA 0.666 4.985 4.320 -0.000 0.000 0.242 417 A C 1.075 178.624 177.584 -0.059 0.000 1.069 417 A CA 1.031 53.023 52.037 -0.076 0.000 0.763 417 A CB 0.444 19.397 19.000 -0.078 0.000 1.001 417 A HN 2.045 nan 8.150 nan 0.000 0.498 418 A N 3.257 126.074 122.820 -0.005 0.000 2.671 418 A HA 0.436 4.756 4.320 -0.000 0.000 0.306 418 A C 1.140 178.708 177.584 -0.026 0.000 1.473 418 A CA -0.300 51.798 52.037 0.100 0.000 1.155 418 A CB -0.509 18.726 19.000 0.392 0.000 1.123 418 A HN 1.080 nan 8.150 nan 0.000 0.545 419 V N 1.770 121.602 119.914 -0.136 0.000 2.453 419 V HA -0.243 3.877 4.120 -0.000 0.000 0.252 419 V C 1.475 177.266 176.094 -0.505 0.000 1.068 419 V CA 2.023 64.102 62.300 -0.369 0.000 1.070 419 V CB -0.932 30.588 31.823 -0.505 0.000 0.664 419 V HN 0.840 nan 8.190 nan 0.000 0.461 420 F N 0.197 120.097 119.950 -0.083 0.000 2.693 420 F HA 0.532 5.059 4.527 -0.000 0.000 0.303 420 F C 1.422 177.178 175.800 -0.072 0.000 1.097 420 F CA -0.340 57.601 58.000 -0.098 0.000 1.330 420 F CB -0.561 38.344 39.000 -0.159 0.000 1.067 420 F HN 0.013 nan 8.300 nan 0.000 0.565 421 A N 2.107 124.974 122.820 0.079 0.000 2.511 421 A HA 0.446 4.766 4.320 -0.000 0.000 0.242 421 A C 0.295 177.999 177.584 0.199 0.000 1.069 421 A CA -0.022 52.090 52.037 0.126 0.000 0.763 421 A CB -0.190 18.923 19.000 0.187 0.000 1.001 421 A HN 0.404 nan 8.150 nan 0.000 0.498 422 M N 1.521 121.202 119.600 0.136 0.000 2.662 422 M HA 0.629 5.109 4.480 -0.000 0.000 0.310 422 M C 0.009 176.228 176.300 -0.135 0.000 1.204 422 M CA -0.660 54.685 55.300 0.075 0.000 0.891 422 M CB 1.664 34.301 32.600 0.061 0.000 1.732 422 M HN 0.591 nan 8.290 nan 0.000 0.467 423 T N -0.760 113.603 114.554 -0.318 0.000 2.913 423 T HA 0.373 4.723 4.350 -0.000 0.000 0.297 423 T C -0.681 173.929 174.700 -0.149 0.000 1.029 423 T CA -0.350 61.476 62.100 -0.456 0.000 1.104 423 T CB -0.123 68.468 68.868 -0.463 0.000 0.964 423 T HN 0.557 nan 8.240 nan 0.000 0.532 424 Y N 1.586 121.873 120.300 -0.022 0.000 2.804 424 Y HA 0.550 5.100 4.550 0.000 0.000 0.330 424 Y C 1.249 177.160 175.900 0.019 0.000 1.092 424 Y CA -0.640 57.459 58.100 -0.002 0.000 1.315 424 Y CB -0.085 38.374 38.460 -0.001 0.000 1.188 424 Y HN 1.022 nan 8.280 nan 0.000 0.512 425 S N -0.030 115.751 115.700 0.135 0.000 6.297 425 S HA -0.158 4.312 4.470 -0.000 0.000 0.089 425 S C 0.658 175.299 174.600 0.068 0.000 1.226 425 S CA 0.309 58.567 58.200 0.097 0.000 1.326 425 S CB -0.552 62.705 63.200 0.095 0.000 1.661 425 S HN 0.497 nan 8.310 nan 0.000 0.504 426 D N 2.103 122.537 120.400 0.057 0.000 2.379 426 D HA 0.250 4.890 4.640 -0.000 0.000 0.208 426 D C 0.651 176.971 176.300 0.032 0.000 1.065 426 D CA 0.146 54.173 54.000 0.045 0.000 0.848 426 D CB -0.242 40.589 40.800 0.052 0.000 0.949 426 D HN 0.587 nan 8.370 nan 0.000 0.509 427 M N 0.902 120.518 119.600 0.027 0.000 2.460 427 M HA -0.256 4.224 4.480 -0.000 0.000 0.182 427 M C -0.874 175.435 176.300 0.015 0.000 0.903 427 M CA 0.851 56.165 55.300 0.023 0.000 0.555 427 M CB -1.468 31.159 32.600 0.045 0.000 1.106 427 M HN 0.186 nan 8.290 nan 0.000 0.867 428 Q N -0.504 119.283 119.800 -0.022 0.000 2.399 428 Q HA 0.648 4.988 4.340 -0.000 0.000 0.276 428 Q C 0.502 176.521 176.000 0.031 0.000 1.098 428 Q CA -0.678 55.124 55.803 -0.001 0.000 0.827 428 Q CB 2.085 30.810 28.738 -0.020 0.000 1.386 428 Q HN 0.511 nan 8.270 nan 0.000 0.443 429 T N -2.340 112.246 114.554 0.053 0.000 2.862 429 T HA 0.518 4.868 4.350 -0.000 0.000 0.276 429 T C 1.054 175.665 174.700 -0.147 0.000 0.974 429 T CA -0.100 62.003 62.100 0.006 0.000 0.966 429 T CB 0.974 69.810 68.868 -0.052 0.000 1.072 429 T HN 0.642 nan 8.240 nan 0.000 0.538 430 A N 0.664 123.188 122.820 -0.492 0.000 1.908 430 A HA 0.151 4.471 4.320 -0.000 0.000 0.218 430 A C 2.679 180.083 177.584 -0.300 0.000 1.181 430 A CA 2.021 53.764 52.037 -0.491 0.000 0.627 430 A CB -1.670 16.995 19.000 -0.558 0.000 0.818 430 A HN 1.290 nan 8.150 nan 0.000 0.445 431 A N 0.166 122.788 122.820 -0.329 0.000 1.948 431 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 431 A C 1.671 179.018 177.584 -0.396 0.000 1.177 431 A CA 2.026 53.767 52.037 -0.492 0.000 0.636 431 A CB -0.630 17.984 19.000 -0.643 0.000 0.815 431 A HN 0.508 nan 8.150 nan 0.000 0.449 432 D N -0.499 119.819 120.400 -0.136 0.000 2.269 432 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 432 D C 1.562 177.846 176.300 -0.027 0.000 0.963 432 D CA 0.750 54.754 54.000 0.007 0.000 0.864 432 D CB -0.100 40.731 40.800 0.052 0.000 0.936 432 D HN 0.282 nan 8.370 nan 0.000 0.505 433 K N 0.330 120.677 120.400 -0.089 0.000 2.305 433 K HA 0.033 4.353 4.320 -0.000 0.000 0.199 433 K C 0.657 177.259 176.600 0.002 0.000 1.047 433 K CA -0.090 56.163 56.287 -0.056 0.000 0.976 433 K CB -0.636 31.757 32.500 -0.177 0.000 0.765 433 K HN 0.135 nan 8.250 nan 0.000 0.474 434 C N 3.410 122.683 119.300 -0.044 0.000 2.437 434 C HA -0.044 4.415 4.460 -0.000 0.000 0.399 434 C C 0.885 175.887 174.990 0.020 0.000 1.478 434 C CA -0.264 58.742 59.018 -0.019 0.000 1.538 434 C CB -1.593 26.108 27.740 -0.066 0.000 2.506 434 C HN 0.576 nan 8.230 nan 0.000 0.603 435 E N 1.203 121.425 120.200 0.036 0.000 6.993 435 E HA -0.217 4.133 4.350 -0.000 0.000 0.276 435 E C 0.929 177.554 176.600 0.042 0.000 1.113 435 E CA 0.848 57.267 56.400 0.033 0.000 1.400 435 E CB -0.464 29.241 29.700 0.009 0.000 0.936 435 E HN 0.942 nan 8.360 nan 0.000 0.285 436 E N 4.683 124.915 120.200 0.052 0.000 2.114 436 E HA -0.157 4.193 4.350 -0.000 0.000 0.199 436 E C 1.171 177.794 176.600 0.040 0.000 1.008 436 E CA 2.036 58.471 56.400 0.058 0.000 0.810 436 E CB 0.040 29.767 29.700 0.045 0.000 0.739 436 E HN 0.449 nan 8.360 nan 0.000 0.456 437 M N -0.608 119.004 119.600 0.020 0.000 2.620 437 M HA 0.130 4.610 4.480 -0.000 0.000 0.147 437 M C -0.699 175.594 176.300 -0.013 0.000 0.887 437 M CA 0.275 55.578 55.300 0.006 0.000 0.695 437 M CB 1.231 33.838 32.600 0.011 0.000 2.810 437 M HN 0.365 nan 8.290 nan 0.000 0.347 438 E N -0.689 119.490 120.200 -0.036 0.000 4.924 438 E HA -0.209 4.141 4.350 -0.000 0.000 0.229 438 E C -0.033 176.524 176.600 -0.072 0.000 0.912 438 E CA 1.741 58.097 56.400 -0.072 0.000 1.857 438 E CB -1.056 28.611 29.700 -0.054 0.000 1.787 438 E HN 0.758 nan 8.360 nan 0.000 0.427 439 E N 0.777 120.960 120.200 -0.028 0.000 2.739 439 E HA 0.158 4.508 4.350 -0.000 0.000 0.278 439 E C 1.120 177.726 176.600 0.010 0.000 0.978 439 E CA 1.426 57.824 56.400 -0.004 0.000 0.978 439 E CB -0.065 29.642 29.700 0.012 0.000 0.982 439 E HN 0.405 nan 8.360 nan 0.000 0.469 440 G N 3.264 112.085 108.800 0.035 0.000 2.270 440 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.270 440 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.270 440 G C -0.420 174.562 174.900 0.137 0.000 0.795 440 G CA 0.835 45.978 45.100 0.072 0.000 1.025 440 G HN 0.658 nan 8.290 nan 0.000 0.457 441 Y N -1.005 119.303 120.300 0.013 0.000 2.663 441 Y HA -0.306 4.244 4.550 -0.000 0.000 0.126 441 Y C 1.949 177.858 175.900 0.015 0.000 1.742 441 Y CA 0.660 58.768 58.100 0.015 0.000 1.283 441 Y CB -1.307 37.161 38.460 0.013 0.000 1.915 441 Y HN 0.559 nan 8.280 nan 0.000 0.282 442 T N 3.928 118.611 114.554 0.216 0.000 2.261 442 T HA -0.352 3.998 4.350 -0.000 0.000 0.201 442 T C 1.664 176.521 174.700 0.262 0.000 1.646 442 T CA 2.355 64.563 62.100 0.180 0.000 1.326 442 T CB -0.392 68.524 68.868 0.080 0.000 0.876 442 T HN 0.933 nan 8.240 nan 0.000 0.378 443 Q N -0.736 119.240 119.800 0.293 0.000 2.222 443 Q HA -0.354 3.986 4.340 -0.000 0.000 0.207 443 Q C 1.673 177.745 176.000 0.120 0.000 0.743 443 Q CA 1.574 57.495 55.803 0.198 0.000 1.425 443 Q CB -2.577 26.230 28.738 0.116 0.000 1.853 443 Q HN 0.629 nan 8.270 nan 0.000 0.628 444 C N 1.013 120.372 119.300 0.098 0.000 2.505 444 C HA 0.011 4.471 4.460 -0.000 0.000 0.279 444 C C 3.086 178.111 174.990 0.058 0.000 1.316 444 C CA 1.228 60.289 59.018 0.072 0.000 1.720 444 C CB -0.951 26.811 27.740 0.037 0.000 2.050 444 C HN 0.823 nan 8.230 nan 0.000 0.493 445 S N 0.851 116.541 115.700 -0.017 0.000 2.372 445 S HA -0.333 4.136 4.470 -0.000 0.000 0.227 445 S C 1.712 176.240 174.600 -0.121 0.000 1.044 445 S CA 2.072 60.152 58.200 -0.199 0.000 1.050 445 S CB -0.831 62.312 63.200 -0.095 0.000 0.901 445 S HN 0.685 nan 8.310 nan 0.000 0.447 446 Q N 0.580 120.437 119.800 0.095 0.000 2.077 446 Q HA -0.014 4.326 4.340 -0.000 0.000 0.206 446 Q C 1.807 177.880 176.000 0.121 0.000 0.989 446 Q CA 1.859 57.759 55.803 0.161 0.000 0.853 446 Q CB -0.867 27.962 28.738 0.152 0.000 0.907 446 Q HN 0.689 nan 8.270 nan 0.000 0.418 447 F N 0.135 120.082 119.950 -0.005 0.000 2.046 447 F HA -0.224 4.303 4.527 -0.000 0.000 0.297 447 F C 1.642 177.417 175.800 -0.042 0.000 1.123 447 F CA 1.534 59.524 58.000 -0.018 0.000 1.199 447 F CB -0.420 38.560 39.000 -0.033 0.000 0.972 447 F HN 0.057 nan 8.300 nan 0.000 0.474 448 L N -1.126 119.973 121.223 -0.208 0.000 2.046 448 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 448 L C 2.489 179.192 176.870 -0.278 0.000 1.077 448 L CA 1.219 55.840 54.840 -0.366 0.000 0.747 448 L CB -1.004 40.888 42.059 -0.280 0.000 0.896 448 L HN 0.185 nan 8.230 nan 0.000 0.432 449 Y N 0.434 120.653 120.300 -0.136 0.000 2.274 449 Y HA -0.115 4.435 4.550 -0.000 0.000 0.290 449 Y C 2.510 178.350 175.900 -0.099 0.000 1.145 449 Y CA 0.759 58.806 58.100 -0.089 0.000 1.203 449 Y CB -1.295 37.150 38.460 -0.026 0.000 0.984 449 Y HN 0.094 nan 8.280 nan 0.000 0.533 450 G N -0.406 108.400 108.800 0.010 0.000 2.433 450 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 450 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 450 G C 1.838 176.680 174.900 -0.096 0.000 1.186 450 G CA 1.553 46.627 45.100 -0.042 0.000 0.779 450 G HN 0.266 nan 8.290 nan 0.000 0.543 451 V N 0.693 120.453 119.914 -0.257 0.000 2.255 451 V HA -0.291 3.828 4.120 -0.000 0.000 0.247 451 V C 2.798 178.850 176.094 -0.071 0.000 1.051 451 V CA 2.271 64.434 62.300 -0.227 0.000 1.018 451 V CB -0.953 30.626 31.823 -0.406 0.000 0.641 451 V HN 0.409 nan 8.190 nan 0.000 0.445 452 Q N -0.385 119.359 119.800 -0.093 0.000 2.248 452 Q HA -0.254 4.086 4.340 -0.000 0.000 0.208 452 Q C 2.150 178.334 176.000 0.308 0.000 0.984 452 Q CA 1.858 57.697 55.803 0.061 0.000 0.875 452 Q CB -0.113 28.644 28.738 0.031 0.000 0.910 452 Q HN 0.749 nan 8.270 nan 0.000 0.433 453 E N -0.454 119.843 120.200 0.162 0.000 2.340 453 E HA -0.007 4.343 4.350 -0.000 0.000 0.198 453 E C 1.304 177.956 176.600 0.087 0.000 0.961 453 E CA 0.307 56.789 56.400 0.137 0.000 0.905 453 E CB 0.403 30.153 29.700 0.083 0.000 0.884 453 E HN 0.157 nan 8.360 nan 0.000 0.491 454 K N 0.101 120.538 120.400 0.061 0.000 2.352 454 K HA 0.200 4.520 4.320 -0.000 0.000 0.194 454 K C 0.851 177.483 176.600 0.053 0.000 1.038 454 K CA -0.164 56.143 56.287 0.034 0.000 1.023 454 K CB 0.460 32.968 32.500 0.012 0.000 0.840 454 K HN 0.049 nan 8.250 nan 0.000 0.519 455 M N 0.434 120.103 119.600 0.115 0.000 2.247 455 M HA -0.107 4.373 4.480 -0.000 0.000 0.318 455 M C 1.068 177.454 176.300 0.143 0.000 1.054 455 M CA 1.686 57.092 55.300 0.175 0.000 1.117 455 M CB 0.292 33.075 32.600 0.306 0.000 1.515 455 M HN 0.581 nan 8.290 nan 0.000 0.442 456 G N 3.034 111.917 108.800 0.138 0.000 2.353 456 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.258 456 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.258 456 G C 0.531 175.394 174.900 -0.062 0.000 1.013 456 G CA 1.100 46.209 45.100 0.016 0.000 0.622 456 G HN 0.886 nan 8.290 nan 0.000 0.535 457 I N -1.422 119.120 120.570 -0.047 0.000 3.300 457 I HA 0.481 4.651 4.170 -0.000 0.000 0.279 457 I C 1.927 178.041 176.117 -0.005 0.000 1.172 457 I CA 0.550 61.825 61.300 -0.042 0.000 1.431 457 I CB -0.234 37.733 38.000 -0.056 0.000 1.240 457 I HN 0.404 nan 8.210 nan 0.000 0.453 458 M N 1.420 121.027 119.600 0.012 0.000 1.878 458 M HA 0.256 4.736 4.480 -0.000 0.000 0.236 458 M C 0.376 176.698 176.300 0.036 0.000 1.315 458 M CA 0.476 55.791 55.300 0.024 0.000 0.986 458 M CB -0.306 32.312 32.600 0.030 0.000 1.324 458 M HN 0.308 nan 8.290 nan 0.000 0.474 459 N N -0.265 118.460 118.700 0.042 0.000 2.693 459 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 459 N C -1.062 174.470 175.510 0.038 0.000 1.119 459 N CA 0.691 53.773 53.050 0.053 0.000 0.717 459 N CB -0.748 37.790 38.487 0.085 0.000 1.071 459 N HN 0.649 nan 8.380 nan 0.000 0.555 460 K N -2.328 118.086 120.400 0.024 0.000 3.125 460 K HA -0.207 4.113 4.320 -0.000 0.000 0.268 460 K C 1.008 177.611 176.600 0.004 0.000 1.078 460 K CA 1.321 57.616 56.287 0.012 0.000 0.775 460 K CB -2.380 30.128 32.500 0.012 0.000 1.253 460 K HN 0.837 nan 8.250 nan 0.000 0.486 461 G N -1.630 107.173 108.800 0.004 0.000 2.189 461 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.267 461 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.267 461 G C 0.328 175.223 174.900 -0.008 0.000 0.975 461 G CA 0.276 45.370 45.100 -0.009 0.000 0.644 461 G HN 0.367 nan 8.290 nan 0.000 0.537 462 V N 0.361 120.276 119.914 0.001 0.000 2.811 462 V HA 0.694 4.814 4.120 -0.000 0.000 0.302 462 V C 0.630 176.730 176.094 0.011 0.000 1.063 462 V CA 0.387 62.668 62.300 -0.031 0.000 1.088 462 V CB 1.576 33.380 31.823 -0.032 0.000 0.982 462 V HN 0.440 nan 8.190 nan 0.000 0.485 463 I N 2.769 123.295 120.570 -0.073 0.000 3.093 463 I HA 0.582 4.752 4.170 -0.000 0.000 0.308 463 I C -1.725 174.316 176.117 -0.126 0.000 1.303 463 I CA -0.462 60.867 61.300 0.048 0.000 0.975 463 I CB 2.488 40.567 38.000 0.131 0.000 1.286 463 I HN 0.509 nan 8.210 nan 0.000 0.459 464 Y N 3.064 123.395 120.300 0.052 0.000 2.462 464 Y HA 0.755 5.305 4.550 -0.000 0.000 0.346 464 Y C 0.057 175.909 175.900 -0.081 0.000 0.976 464 Y CA -0.955 57.138 58.100 -0.011 0.000 1.044 464 Y CB 2.102 40.553 38.460 -0.016 0.000 1.230 464 Y HN 0.584 nan 8.280 nan 0.000 0.455 465 A N 3.796 126.655 122.820 0.064 0.000 2.350 465 A HA 0.387 4.706 4.320 -0.000 0.000 0.293 465 A C 0.422 177.943 177.584 -0.104 0.000 1.231 465 A CA -0.300 51.748 52.037 0.018 0.000 0.883 465 A CB -0.257 18.772 19.000 0.047 0.000 1.133 465 A HN 0.998 nan 8.150 nan 0.000 0.533 466 L N 1.951 123.078 121.223 -0.161 0.000 2.478 466 L HA 0.079 4.419 4.340 -0.000 0.000 0.223 466 L C 0.388 176.871 176.870 -0.644 0.000 1.140 466 L CA 0.383 54.898 54.840 -0.541 0.000 0.842 466 L CB -0.220 41.379 42.059 -0.766 0.000 0.953 466 L HN 0.666 nan 8.230 nan 0.000 0.452 467 W N -0.839 120.430 121.300 -0.052 0.000 3.018 467 W HA 0.280 4.940 4.660 -0.000 0.000 0.352 467 W C -0.948 175.584 176.519 0.021 0.000 1.230 467 W CA -1.001 56.337 57.345 -0.012 0.000 1.162 467 W CB 1.278 30.738 29.460 -0.000 0.000 1.483 467 W HN -0.253 nan 8.180 nan 0.000 0.584 468 D N 0.120 120.705 120.400 0.308 0.000 2.312 468 D HA 0.344 4.984 4.640 -0.000 0.000 0.248 468 D C -1.254 175.200 176.300 0.256 0.000 1.086 468 D CA 0.324 54.446 54.000 0.203 0.000 0.948 468 D CB 1.017 41.895 40.800 0.130 0.000 1.162 468 D HN 0.172 nan 8.370 nan 0.000 0.446 469 Y N 0.282 120.627 120.300 0.076 0.000 2.330 469 Y HA 0.217 4.767 4.550 0.000 0.000 0.324 469 Y C -1.285 174.652 175.900 0.062 0.000 1.093 469 Y CA -0.754 57.385 58.100 0.066 0.000 1.103 469 Y CB 1.358 39.861 38.460 0.071 0.000 1.183 469 Y HN 0.156 nan 8.280 nan 0.000 0.433 470 E N 8.021 127.791 120.200 -0.716 0.000 2.089 470 E HA 0.306 4.656 4.350 -0.000 0.000 0.284 470 E C -2.537 173.541 176.600 -0.871 0.000 1.023 470 E CA -2.013 54.057 56.400 -0.549 0.000 0.819 470 E CB 1.234 30.755 29.700 -0.297 0.000 1.076 470 E HN 0.481 nan 8.360 nan 0.000 0.396 471 P HA -0.009 nan 4.420 nan 0.000 0.267 471 P C 0.523 177.765 177.300 -0.098 0.000 1.200 471 P CA 0.125 63.129 63.100 -0.160 0.000 0.772 471 P CB 0.842 32.565 31.700 0.037 0.000 0.855 472 Q N 0.608 120.425 119.800 0.028 0.000 2.481 472 Q HA 0.168 4.508 4.340 -0.000 0.000 0.219 472 Q C 0.168 176.171 176.000 0.006 0.000 0.920 472 Q CA 1.168 56.977 55.803 0.010 0.000 0.915 472 Q CB -0.046 28.714 28.738 0.036 0.000 1.057 472 Q HN 0.522 nan 8.270 nan 0.000 0.581 473 N N 1.693 120.405 118.700 0.020 0.000 2.430 473 N HA 0.097 4.837 4.740 -0.000 0.000 0.298 473 N C 0.063 175.606 175.510 0.055 0.000 1.130 473 N CA -0.281 52.773 53.050 0.008 0.000 0.894 473 N CB 1.412 39.870 38.487 -0.048 0.000 1.209 473 N HN -0.019 nan 8.380 nan 0.000 0.503 474 D N 0.367 120.798 120.400 0.052 0.000 2.182 474 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 474 D C 0.540 176.910 176.300 0.116 0.000 0.986 474 D CA 1.395 55.437 54.000 0.070 0.000 0.847 474 D CB -0.050 40.783 40.800 0.055 0.000 0.942 474 D HN 0.620 nan 8.370 nan 0.000 0.467 475 D N 0.669 121.170 120.400 0.169 0.000 2.400 475 D HA -0.013 4.627 4.640 -0.000 0.000 0.243 475 D C -0.233 176.256 176.300 0.315 0.000 1.184 475 D CA 0.055 54.226 54.000 0.285 0.000 0.853 475 D CB -0.653 40.404 40.800 0.428 0.000 0.944 475 D HN 0.161 nan 8.370 nan 0.000 0.501 476 E N 0.168 120.501 120.200 0.221 0.000 2.187 476 E HA 0.383 4.733 4.350 -0.000 0.000 0.268 476 E C -0.317 176.387 176.600 0.173 0.000 0.896 476 E CA -0.865 55.690 56.400 0.258 0.000 0.766 476 E CB 2.316 32.248 29.700 0.388 0.000 1.142 476 E HN 0.126 nan 8.360 nan 0.000 0.408 477 L N 4.820 126.104 121.223 0.102 0.000 2.416 477 L HA 0.210 4.550 4.340 -0.000 0.000 0.272 477 L C -2.132 174.841 176.870 0.172 0.000 1.161 477 L CA -1.679 53.191 54.840 0.050 0.000 0.845 477 L CB 0.259 42.286 42.059 -0.054 0.000 1.119 477 L HN 0.257 nan 8.230 nan 0.000 0.464 478 P HA 0.299 nan 4.420 nan 0.000 0.287 478 P C -0.724 176.643 177.300 0.111 0.000 1.281 478 P CA -0.154 63.014 63.100 0.113 0.000 0.781 478 P CB 0.967 32.693 31.700 0.043 0.000 0.903 479 M N 2.120 121.820 119.600 0.167 0.000 2.811 479 M HA 0.589 5.069 4.480 -0.000 0.000 0.303 479 M C 0.082 176.446 176.300 0.106 0.000 1.227 479 M CA -0.793 54.586 55.300 0.131 0.000 0.874 479 M CB 1.887 34.587 32.600 0.166 0.000 1.681 479 M HN 0.147 nan 8.290 nan 0.000 0.500 480 K N 1.075 121.526 120.400 0.085 0.000 2.556 480 K HA 0.214 4.534 4.320 -0.000 0.000 0.274 480 K C -1.587 175.046 176.600 0.056 0.000 0.966 480 K CA -0.576 55.751 56.287 0.068 0.000 0.865 480 K CB 2.000 34.526 32.500 0.044 0.000 1.444 480 K HN 0.604 nan 8.250 nan 0.000 0.433 481 E N 1.045 121.269 120.200 0.040 0.000 2.757 481 E HA 0.120 4.470 4.350 -0.000 0.000 0.238 481 E C 0.027 176.615 176.600 -0.019 0.000 1.057 481 E CA 1.821 58.214 56.400 -0.012 0.000 0.952 481 E CB -0.821 28.864 29.700 -0.025 0.000 0.934 481 E HN 0.722 nan 8.360 nan 0.000 0.518 482 G N 4.918 113.692 108.800 -0.044 0.000 2.636 482 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.261 482 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.261 482 G C -0.865 174.089 174.900 0.090 0.000 1.018 482 G CA 0.018 45.125 45.100 0.011 0.000 1.308 482 G HN 0.576 nan 8.290 nan 0.000 0.514 483 D N -0.087 120.364 120.400 0.085 0.000 2.619 483 D HA 0.507 5.147 4.640 -0.000 0.000 0.241 483 D C -0.032 176.240 176.300 -0.047 0.000 1.087 483 D CA -0.196 53.828 54.000 0.040 0.000 0.851 483 D CB 2.247 43.053 40.800 0.010 0.000 1.474 483 D HN 0.394 nan 8.370 nan 0.000 0.478 484 C N 3.470 122.674 119.300 -0.161 0.000 2.365 484 C HA 0.839 5.299 4.460 -0.000 0.000 0.351 484 C C -0.277 174.546 174.990 -0.278 0.000 1.240 484 C CA -0.250 58.473 59.018 -0.492 0.000 2.062 484 C CB -0.860 26.599 27.740 -0.468 0.000 2.387 484 C HN 0.656 nan 8.230 nan 0.000 0.537 485 M N 3.894 123.323 119.600 -0.286 0.000 2.643 485 M HA 0.433 4.913 4.480 -0.000 0.000 0.276 485 M C -1.154 175.067 176.300 -0.132 0.000 1.200 485 M CA -0.327 54.875 55.300 -0.162 0.000 0.863 485 M CB 1.722 34.251 32.600 -0.117 0.000 1.711 485 M HN 0.384 nan 8.290 nan 0.000 0.492 486 T N 2.843 117.337 114.554 -0.100 0.000 2.770 486 T HA 0.521 4.871 4.350 -0.000 0.000 0.283 486 T C -0.041 174.615 174.700 -0.074 0.000 0.988 486 T CA -0.561 61.495 62.100 -0.072 0.000 0.957 486 T CB 0.841 69.674 68.868 -0.058 0.000 0.930 486 T HN 0.464 nan 8.240 nan 0.000 0.443 487 I N 4.389 124.926 120.570 -0.055 0.000 2.578 487 I HA 0.054 4.224 4.170 -0.000 0.000 0.286 487 I C 0.698 176.774 176.117 -0.069 0.000 1.126 487 I CA -0.360 60.896 61.300 -0.073 0.000 1.380 487 I CB -0.134 37.791 38.000 -0.125 0.000 1.408 487 I HN 0.570 nan 8.210 nan 0.000 0.532 488 I N 8.699 129.227 120.570 -0.071 0.000 2.280 488 I HA 0.028 4.198 4.170 -0.000 0.000 0.287 488 I C 0.703 176.724 176.117 -0.160 0.000 1.121 488 I CA 0.229 61.524 61.300 -0.009 0.000 1.798 488 I CB -2.110 35.954 38.000 0.108 0.000 1.489 488 I HN 0.820 nan 8.210 nan 0.000 0.805 489 H N 2.620 121.698 119.070 0.014 0.000 3.456 489 H HA -0.269 4.287 4.556 -0.000 0.000 0.280 489 H C 0.038 175.333 175.328 -0.055 0.000 0.808 489 H CA 0.940 56.954 56.048 -0.056 0.000 0.966 489 H CB -0.318 29.418 29.762 -0.043 0.000 0.996 489 H HN 0.553 nan 8.280 nan 0.000 0.670 490 R N -0.528 120.035 120.500 0.105 0.000 2.873 490 R HA 0.688 5.028 4.340 -0.000 0.000 0.093 490 R C -0.576 175.820 176.300 0.161 0.000 0.634 490 R CA -0.300 55.820 56.100 0.032 0.000 0.452 490 R CB 0.218 30.161 30.300 -0.595 0.000 0.377 490 R HN 0.765 nan 8.270 nan 0.000 0.326 491 E N 0.285 120.511 120.200 0.043 0.000 8.961 491 E HA -0.158 4.192 4.350 -0.000 0.000 0.534 491 E C -0.292 176.399 176.600 0.153 0.000 1.431 491 E CA 0.934 57.384 56.400 0.082 0.000 2.555 491 E CB -0.645 29.073 29.700 0.029 0.000 1.011 491 E HN 0.857 nan 8.360 nan 0.000 0.269 492 D N 1.348 121.810 120.400 0.103 0.000 2.097 492 D HA -0.245 4.395 4.640 -0.000 0.000 0.195 492 D C 1.471 177.821 176.300 0.083 0.000 0.989 492 D CA 1.906 55.962 54.000 0.094 0.000 0.827 492 D CB -0.527 40.307 40.800 0.057 0.000 0.966 492 D HN 0.614 nan 8.370 nan 0.000 0.456 493 E N 1.550 121.788 120.200 0.062 0.000 2.217 493 E HA -0.309 4.041 4.350 -0.000 0.000 0.219 493 E C -0.211 176.420 176.600 0.052 0.000 1.070 493 E CA 2.173 58.599 56.400 0.044 0.000 0.889 493 E CB -0.860 28.858 29.700 0.030 0.000 0.768 493 E HN 0.480 nan 8.360 nan 0.000 0.465 494 D N 0.678 121.136 120.400 0.096 0.000 2.375 494 D HA 0.189 4.829 4.640 -0.000 0.000 0.241 494 D C -1.476 174.898 176.300 0.124 0.000 1.361 494 D CA -0.217 53.826 54.000 0.073 0.000 0.995 494 D CB 0.539 41.393 40.800 0.091 0.000 1.312 494 D HN 0.130 nan 8.370 nan 0.000 0.576 495 E N 1.777 122.024 120.200 0.078 0.000 7.594 495 E HA -0.206 4.144 4.350 -0.000 0.000 0.456 495 E C -0.276 176.483 176.600 0.266 0.000 0.371 495 E CA 0.337 56.834 56.400 0.162 0.000 0.673 495 E CB -0.943 28.848 29.700 0.150 0.000 0.967 495 E HN 0.639 nan 8.360 nan 0.000 0.264 496 I N 0.455 121.161 120.570 0.227 0.000 3.172 496 I HA -0.046 4.124 4.170 -0.000 0.000 0.278 496 I C 1.655 177.851 176.117 0.131 0.000 1.174 496 I CA 0.337 61.764 61.300 0.212 0.000 1.445 496 I CB 0.192 38.260 38.000 0.112 0.000 1.175 496 I HN 0.440 nan 8.210 nan 0.000 0.447 497 E N 0.103 120.329 120.200 0.042 0.000 2.482 497 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 497 E C -0.758 175.494 176.600 -0.580 0.000 1.047 497 E CA 0.412 56.612 56.400 -0.332 0.000 0.869 497 E CB 0.081 29.621 29.700 -0.267 0.000 0.836 497 E HN 0.395 nan 8.360 nan 0.000 0.520 498 W N 0.792 122.075 121.300 -0.028 0.000 2.554 498 W HA 0.346 5.006 4.660 -0.000 0.000 0.324 498 W C -0.515 176.331 176.519 0.545 0.000 1.018 498 W CA -0.909 56.506 57.345 0.117 0.000 1.243 498 W CB 0.215 29.703 29.460 0.046 0.000 1.345 498 W HN -0.025 nan 8.180 nan 0.000 0.441 499 W N 3.300 124.753 121.300 0.253 0.000 2.261 499 W HA 0.163 4.823 4.660 -0.000 0.000 0.323 499 W C 0.255 176.900 176.519 0.211 0.000 1.243 499 W CA -0.840 56.618 57.345 0.190 0.000 1.210 499 W CB 1.120 30.606 29.460 0.044 0.000 1.149 499 W HN 0.281 nan 8.180 nan 0.000 0.562 500 W N 4.268 125.626 121.300 0.097 0.000 2.283 500 W HA 0.549 5.209 4.660 -0.000 0.000 0.317 500 W C -1.177 175.238 176.519 -0.174 0.000 1.042 500 W CA -0.460 56.736 57.345 -0.248 0.000 1.348 500 W CB 0.690 29.860 29.460 -0.484 0.000 1.216 500 W HN 0.330 nan 8.180 nan 0.000 0.404 501 A N 5.956 128.451 122.820 -0.543 0.000 2.387 501 A HA 0.771 5.091 4.320 -0.000 0.000 0.303 501 A C -1.249 176.046 177.584 -0.481 0.000 1.145 501 A CA -1.027 50.786 52.037 -0.373 0.000 0.801 501 A CB 1.860 20.769 19.000 -0.150 0.000 1.342 501 A HN 0.694 nan 8.150 nan 0.000 0.440 502 R N 0.517 120.854 120.500 -0.272 0.000 2.393 502 R HA 0.569 4.909 4.340 -0.000 0.000 0.315 502 R C -2.017 174.193 176.300 -0.151 0.000 0.952 502 R CA -0.527 55.445 56.100 -0.215 0.000 0.842 502 R CB 1.064 31.283 30.300 -0.134 0.000 1.163 502 R HN 0.638 nan 8.270 nan 0.000 0.450 503 L N 5.895 127.035 121.223 -0.138 0.000 2.325 503 L HA 0.405 4.745 4.340 -0.000 0.000 0.281 503 L C 0.279 177.104 176.870 -0.074 0.000 1.004 503 L CA 0.149 54.930 54.840 -0.098 0.000 0.823 503 L CB 1.242 43.252 42.059 -0.083 0.000 1.236 503 L HN 1.020 nan 8.230 nan 0.000 0.415 504 N N 3.149 121.812 118.700 -0.061 0.000 3.489 504 N HA -0.298 4.442 4.740 -0.000 0.000 0.206 504 N C 0.375 175.861 175.510 -0.040 0.000 0.368 504 N CA 2.377 55.401 53.050 -0.043 0.000 2.164 504 N CB -0.969 37.498 38.487 -0.032 0.000 1.440 504 N HN 0.923 nan 8.380 nan 0.000 0.372 505 D N -0.355 120.022 120.400 -0.039 0.000 2.490 505 D HA 0.199 4.839 4.640 -0.000 0.000 0.246 505 D C -0.149 176.128 176.300 -0.038 0.000 1.196 505 D CA 0.068 54.049 54.000 -0.031 0.000 0.812 505 D CB 0.144 40.933 40.800 -0.018 0.000 1.191 505 D HN 0.603 nan 8.370 nan 0.000 0.531 506 K N 0.427 120.795 120.400 -0.054 0.000 2.132 506 K HA 0.612 4.931 4.320 -0.000 0.000 0.241 506 K C -0.020 176.500 176.600 -0.133 0.000 1.000 506 K CA -0.554 55.691 56.287 -0.069 0.000 0.911 506 K CB 1.594 34.058 32.500 -0.060 0.000 1.093 506 K HN -0.044 nan 8.250 nan 0.000 0.460 507 E N -0.741 119.346 120.200 -0.188 0.000 2.408 507 E HA 0.633 4.983 4.350 -0.000 0.000 0.275 507 E C -0.634 175.562 176.600 -0.674 0.000 0.935 507 E CA -1.090 55.060 56.400 -0.417 0.000 0.775 507 E CB 2.338 31.865 29.700 -0.288 0.000 1.277 507 E HN 0.734 nan 8.360 nan 0.000 0.455 508 G N 0.153 108.131 108.800 -1.371 0.000 2.323 508 G HA2 0.163 4.123 3.960 -0.000 0.000 0.291 508 G HA3 0.163 4.123 3.960 -0.000 0.000 0.291 508 G C -2.072 172.158 174.900 -1.116 0.000 1.278 508 G CA -0.928 43.342 45.100 -1.385 0.000 0.860 508 G HN 0.274 nan 8.290 nan 0.000 0.504 509 Y N 0.246 120.439 120.300 -0.177 0.000 2.316 509 Y HA 0.505 5.055 4.550 -0.000 0.000 0.331 509 Y C 0.856 176.849 175.900 0.155 0.000 1.083 509 Y CA -0.157 58.042 58.100 0.165 0.000 1.206 509 Y CB 1.671 40.305 38.460 0.290 0.000 1.195 509 Y HN 0.591 nan 8.280 nan 0.000 0.497 510 V N 2.468 122.594 119.914 0.353 0.000 2.709 510 V HA 0.628 4.748 4.120 -0.000 0.000 0.308 510 V C -2.904 173.108 176.094 -0.138 0.000 1.062 510 V CA -2.957 59.384 62.300 0.069 0.000 0.901 510 V CB 2.039 33.861 31.823 -0.001 0.000 1.003 510 V HN 0.571 nan 8.190 nan 0.000 0.425 511 P HA 0.228 nan 4.420 nan 0.000 0.276 511 P C 0.561 177.370 177.300 -0.817 0.000 1.264 511 P CA -0.353 62.055 63.100 -1.153 0.000 0.769 511 P CB 0.950 31.833 31.700 -1.362 0.000 0.840 512 R N 3.463 123.347 120.500 -1.026 0.000 2.303 512 R HA -0.131 4.209 4.340 -0.000 0.000 0.225 512 R C 0.739 176.658 176.300 -0.635 0.000 1.114 512 R CA 1.169 56.583 56.100 -1.144 0.000 1.007 512 R CB -0.860 28.174 30.300 -2.109 0.000 0.861 512 R HN 0.238 nan 8.270 nan 0.000 0.471 513 N N 0.991 119.341 118.700 -0.584 0.000 2.453 513 N HA -0.057 4.683 4.740 -0.000 0.000 0.183 513 N C 1.204 176.638 175.510 -0.128 0.000 1.041 513 N CA 0.937 53.806 53.050 -0.303 0.000 0.900 513 N CB 0.037 38.295 38.487 -0.382 0.000 0.961 513 N HN 0.380 nan 8.380 nan 0.000 0.443 514 L N -0.369 120.793 121.223 -0.103 0.000 2.693 514 L HA 0.250 4.590 4.340 -0.000 0.000 0.235 514 L C -0.329 176.714 176.870 0.289 0.000 1.127 514 L CA -0.151 54.846 54.840 0.261 0.000 0.914 514 L CB 0.116 42.292 42.059 0.194 0.000 1.193 514 L HN -0.061 nan 8.230 nan 0.000 0.502 515 L N -0.075 121.210 121.223 0.102 0.000 2.400 515 L HA 0.832 5.172 4.340 -0.000 0.000 0.264 515 L C 0.478 177.410 176.870 0.104 0.000 1.061 515 L CA -0.525 54.365 54.840 0.083 0.000 0.799 515 L CB 1.218 43.310 42.059 0.055 0.000 1.240 515 L HN -0.051 nan 8.230 nan 0.000 0.461 516 G N -0.537 108.321 108.800 0.097 0.000 2.646 516 G HA2 0.464 4.424 3.960 -0.000 0.000 0.291 516 G HA3 0.464 4.424 3.960 -0.000 0.000 0.291 516 G C 0.032 175.041 174.900 0.181 0.000 1.445 516 G CA -0.670 44.484 45.100 0.090 0.000 0.814 516 G HN 0.479 nan 8.290 nan 0.000 0.495 517 L N -0.431 120.897 121.223 0.174 0.000 2.093 517 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 517 L C 1.659 178.720 176.870 0.318 0.000 1.085 517 L CA 0.860 55.837 54.840 0.227 0.000 0.755 517 L CB -0.264 41.878 42.059 0.139 0.000 0.904 517 L HN 0.653 nan 8.230 nan 0.000 0.435 518 Y N -2.282 118.003 120.300 -0.025 0.000 4.753 518 Y HA -0.263 4.287 4.550 0.000 0.000 0.232 518 Y C -1.459 174.298 175.900 -0.238 0.000 1.029 518 Y CA -0.022 57.938 58.100 -0.233 0.000 1.996 518 Y CB -2.489 35.641 38.460 -0.550 0.000 1.602 518 Y HN 0.152 nan 8.280 nan 0.000 0.621 519 P HA 0.000 nan 4.420 nan 0.000 0.216 519 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 519 P CB 0.000 31.736 31.700 0.060 0.000 0.726