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 1l7c_1_A DATA FIRST_RESID 388 DATA SEQUENCE DHVSDSFLET NVPLLVLIEA AKNGNEKEVK EYAQVFREHA NKLIEVANLA DATA SEQUENCE CSISNNEEGV KLVRXSASQL EALCPQVINA ALALAAKPQS KLAQENXDLF DATA SEQUENCE KEQWEKQVRV LTDAVDDITS IDDFLAVSEN HILEDVNKCV IALQEKDVDG DATA SEQUENCE LDRTAGAIRG RAARVIHVVT SEXDNYEPGV YTEKVLEATK LLSNTVXPRF DATA SEQUENCE TEQVEAAVEA LSSDXXXXXD ENEFIDASRL VYDGIRDIRK AVL 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 388 D HA 0.000 nan 4.640 nan 0.000 0.175 388 D C 0.000 176.158 176.300 -0.237 0.000 2.045 388 D CA 0.000 53.865 54.000 -0.224 0.000 0.868 388 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 389 H N -0.398 118.667 119.070 -0.009 0.000 2.973 389 H HA 0.023 4.579 4.556 0.000 0.000 0.285 389 H C -0.430 174.876 175.328 -0.037 0.000 1.277 389 H CA 0.110 56.146 56.048 -0.020 0.000 1.137 389 H CB -1.918 27.826 29.762 -0.030 0.000 1.326 389 H HN 0.216 nan 8.280 nan 0.000 0.398 390 V N -1.552 118.416 119.914 0.091 0.000 2.962 390 V HA 0.870 4.990 4.120 0.000 0.000 0.313 390 V C 0.311 176.471 176.094 0.109 0.000 1.099 390 V CA -0.202 62.132 62.300 0.057 0.000 0.971 390 V CB 2.400 34.259 31.823 0.059 0.000 1.028 390 V HN 0.364 nan 8.190 nan 0.000 0.430 391 S N 0.672 116.459 115.700 0.144 0.000 2.664 391 S HA 0.509 4.979 4.470 0.000 0.000 0.304 391 S C 0.305 175.012 174.600 0.178 0.000 1.099 391 S CA -0.415 57.869 58.200 0.140 0.000 1.003 391 S CB 1.737 65.007 63.200 0.116 0.000 1.092 391 S HN 0.748 nan 8.310 nan 0.000 0.525 392 D N 1.432 121.907 120.400 0.125 0.000 2.149 392 D HA -0.100 4.540 4.640 0.000 0.000 0.198 392 D C 1.959 178.333 176.300 0.124 0.000 0.990 392 D CA 1.543 55.608 54.000 0.109 0.000 0.839 392 D CB -0.552 40.293 40.800 0.076 0.000 0.948 392 D HN 0.544 nan 8.370 nan 0.000 0.460 393 S N -0.539 115.239 115.700 0.131 0.000 2.389 393 S HA -0.243 4.228 4.470 0.000 0.000 0.231 393 S C 1.771 176.485 174.600 0.191 0.000 1.052 393 S CA 1.244 59.525 58.200 0.134 0.000 1.053 393 S CB -0.368 62.906 63.200 0.124 0.000 0.886 393 S HN 0.332 nan 8.310 nan 0.000 0.456 394 F N 1.332 121.343 119.950 0.101 0.000 2.149 394 F HA 0.194 4.721 4.527 0.000 0.000 0.294 394 F C 1.801 177.732 175.800 0.219 0.000 1.095 394 F CA 1.062 59.160 58.000 0.163 0.000 1.276 394 F CB -0.522 38.557 39.000 0.131 0.000 1.023 394 F HN 0.168 nan 8.300 nan 0.000 0.480 395 L N 0.738 121.965 121.223 0.007 0.000 1.994 395 L HA -0.219 4.121 4.340 0.000 0.000 0.208 395 L C 2.602 179.418 176.870 -0.090 0.000 1.071 395 L CA 2.162 56.917 54.840 -0.141 0.000 0.745 395 L CB -1.040 41.042 42.059 0.039 0.000 0.892 395 L HN 0.348 nan 8.230 nan 0.000 0.431 396 E N -0.957 119.248 120.200 0.008 0.000 2.358 396 E HA -0.093 4.257 4.350 0.000 0.000 0.195 396 E C 1.101 177.741 176.600 0.067 0.000 1.010 396 E CA 0.361 56.781 56.400 0.033 0.000 0.856 396 E CB -0.215 29.512 29.700 0.045 0.000 0.795 396 E HN 0.193 nan 8.360 nan 0.000 0.504 397 T N 0.691 115.287 114.554 0.071 0.000 2.934 397 T HA -0.005 4.345 4.350 0.000 0.000 0.306 397 T C 0.444 175.219 174.700 0.126 0.000 1.042 397 T CA 0.046 62.183 62.100 0.062 0.000 1.145 397 T CB 0.400 69.257 68.868 -0.019 0.000 0.982 397 T HN 0.174 nan 8.240 nan 0.000 0.544 398 N N 3.323 122.089 118.700 0.110 0.000 2.177 398 N HA 0.080 4.820 4.740 0.000 0.000 0.218 398 N C 1.749 177.295 175.510 0.061 0.000 1.182 398 N CA 0.026 53.183 53.050 0.179 0.000 0.882 398 N CB 0.515 39.114 38.487 0.187 0.000 1.052 398 N HN 0.383 nan 8.380 nan 0.000 0.519 399 V N 2.249 122.155 119.914 -0.014 0.000 2.282 399 V HA -0.190 3.930 4.120 0.000 0.000 0.249 399 V C -0.579 175.439 176.094 -0.127 0.000 1.057 399 V CA 2.057 64.311 62.300 -0.077 0.000 1.032 399 V CB -1.201 30.567 31.823 -0.090 0.000 0.645 399 V HN 0.173 nan 8.190 nan 0.000 0.447 400 P HA -0.132 nan 4.420 nan 0.000 0.217 400 P C 1.842 179.063 177.300 -0.131 0.000 1.150 400 P CA 1.113 64.160 63.100 -0.088 0.000 0.832 400 P CB -0.032 31.704 31.700 0.061 0.000 0.787 401 L N -0.768 120.407 121.223 -0.081 0.000 1.961 401 L HA -0.162 4.178 4.340 0.000 0.000 0.210 401 L C 2.244 178.954 176.870 -0.266 0.000 1.072 401 L CA 1.855 56.489 54.840 -0.342 0.000 0.749 401 L CB -1.438 40.504 42.059 -0.196 0.000 0.889 401 L HN -0.150 nan 8.230 nan 0.000 0.432 402 L N -1.353 119.780 121.223 -0.149 0.000 1.997 402 L HA -0.298 4.042 4.340 0.000 0.000 0.216 402 L C 2.473 179.240 176.870 -0.171 0.000 1.074 402 L CA 1.595 56.360 54.840 -0.125 0.000 0.763 402 L CB -0.855 41.157 42.059 -0.079 0.000 0.890 402 L HN 0.176 nan 8.230 nan 0.000 0.434 403 V N -0.292 119.471 119.914 -0.252 0.000 2.407 403 V HA -0.283 3.837 4.120 0.000 0.000 0.248 403 V C 2.342 178.242 176.094 -0.322 0.000 1.055 403 V CA 1.672 63.742 62.300 -0.383 0.000 1.049 403 V CB -0.357 31.055 31.823 -0.685 0.000 0.662 403 V HN 0.334 nan 8.190 nan 0.000 0.455 404 L N 0.140 121.196 121.223 -0.278 0.000 1.994 404 L HA -0.150 4.190 4.340 0.000 0.000 0.208 404 L C 2.181 178.998 176.870 -0.088 0.000 1.071 404 L CA 2.005 56.783 54.840 -0.103 0.000 0.745 404 L CB -0.597 41.303 42.059 -0.264 0.000 0.892 404 L HN 0.230 nan 8.230 nan 0.000 0.431 405 I N -0.458 120.021 120.570 -0.151 0.000 2.335 405 I HA -0.265 3.905 4.170 0.000 0.000 0.251 405 I C 2.449 178.535 176.117 -0.052 0.000 1.129 405 I CA 1.330 62.568 61.300 -0.103 0.000 1.402 405 I CB -0.352 37.586 38.000 -0.103 0.000 1.069 405 I HN 0.401 nan 8.210 nan 0.000 0.424 406 E N 1.471 121.642 120.200 -0.047 0.000 2.047 406 E HA -0.174 4.176 4.350 0.000 0.000 0.191 406 E C 2.104 178.717 176.600 0.022 0.000 0.987 406 E CA 1.723 58.114 56.400 -0.015 0.000 0.799 406 E CB -0.205 29.480 29.700 -0.024 0.000 0.752 406 E HN 0.391 nan 8.360 nan 0.000 0.449 407 A N 1.260 124.122 122.820 0.071 0.000 1.834 407 A HA -0.123 4.197 4.320 0.000 0.000 0.216 407 A C 2.542 180.142 177.584 0.027 0.000 1.203 407 A CA 2.824 54.912 52.037 0.085 0.000 0.621 407 A CB -1.524 17.572 19.000 0.160 0.000 0.841 407 A HN 0.413 nan 8.150 nan 0.000 0.446 408 A N -0.359 122.468 122.820 0.011 0.000 1.971 408 A HA -0.306 4.014 4.320 0.000 0.000 0.222 408 A C 2.113 179.692 177.584 -0.009 0.000 1.182 408 A CA 2.590 54.620 52.037 -0.011 0.000 0.649 408 A CB -0.618 18.363 19.000 -0.032 0.000 0.818 408 A HN 0.630 nan 8.150 nan 0.000 0.458 409 K N 0.198 120.594 120.400 -0.007 0.000 2.152 409 K HA -0.204 4.116 4.320 0.000 0.000 0.206 409 K C 0.322 176.921 176.600 -0.002 0.000 1.048 409 K CA 1.650 57.934 56.287 -0.006 0.000 0.933 409 K CB -0.210 32.286 32.500 -0.007 0.000 0.721 409 K HN 0.781 nan 8.250 nan 0.000 0.447 410 N N -1.259 117.442 118.700 0.002 0.000 2.610 410 N HA 0.175 4.915 4.740 0.000 0.000 0.309 410 N C 0.173 175.682 175.510 -0.001 0.000 1.536 410 N CA 0.100 53.151 53.050 0.002 0.000 0.954 410 N CB 0.848 39.338 38.487 0.005 0.000 1.310 410 N HN 0.164 nan 8.380 nan 0.000 0.502 411 G N 0.800 109.598 108.800 -0.005 0.000 2.352 411 G HA2 -0.405 3.555 3.960 0.000 0.000 0.295 411 G HA3 -0.405 3.555 3.960 0.000 0.000 0.295 411 G C -0.032 174.861 174.900 -0.013 0.000 0.991 411 G CA 0.304 45.399 45.100 -0.009 0.000 0.796 411 G HN 0.624 nan 8.290 nan 0.000 0.511 412 N N 0.770 119.462 118.700 -0.012 0.000 2.819 412 N HA 0.093 4.833 4.740 0.000 0.000 0.284 412 N C 1.614 177.101 175.510 -0.038 0.000 1.196 412 N CA -0.071 52.965 53.050 -0.023 0.000 1.114 412 N CB 0.136 38.614 38.487 -0.016 0.000 1.437 412 N HN 0.403 nan 8.380 nan 0.000 0.518 413 E N 1.369 121.547 120.200 -0.036 0.000 2.147 413 E HA -0.262 4.088 4.350 0.000 0.000 0.199 413 E C 1.478 178.041 176.600 -0.061 0.000 1.005 413 E CA 1.072 57.447 56.400 -0.042 0.000 0.810 413 E CB 0.190 29.870 29.700 -0.032 0.000 0.736 413 E HN 0.618 nan 8.360 nan 0.000 0.460 414 K N 1.219 121.577 120.400 -0.070 0.000 1.965 414 K HA -0.203 4.117 4.320 0.000 0.000 0.214 414 K C 2.155 178.662 176.600 -0.155 0.000 1.046 414 K CA 1.939 58.170 56.287 -0.093 0.000 0.944 414 K CB -0.152 32.297 32.500 -0.085 0.000 0.726 414 K HN 0.150 nan 8.250 nan 0.000 0.441 415 E N 0.467 120.540 120.200 -0.211 0.000 2.153 415 E HA -0.155 4.195 4.350 0.000 0.000 0.194 415 E C 1.987 178.344 176.600 -0.406 0.000 0.988 415 E CA 1.344 57.478 56.400 -0.442 0.000 0.811 415 E CB -0.404 28.991 29.700 -0.507 0.000 0.746 415 E HN 0.137 nan 8.360 nan 0.000 0.466 416 V N 1.585 121.403 119.914 -0.160 0.000 2.282 416 V HA -0.272 3.849 4.120 0.000 0.000 0.249 416 V C 2.414 178.470 176.094 -0.063 0.000 1.057 416 V CA 2.261 64.526 62.300 -0.057 0.000 1.032 416 V CB -0.523 31.278 31.823 -0.038 0.000 0.645 416 V HN 0.166 nan 8.190 nan 0.000 0.447 417 K N -0.054 120.296 120.400 -0.083 0.000 2.288 417 K HA -0.095 4.225 4.320 0.000 0.000 0.201 417 K C 1.965 178.528 176.600 -0.062 0.000 1.048 417 K CA 1.032 57.285 56.287 -0.056 0.000 0.956 417 K CB -0.156 32.315 32.500 -0.050 0.000 0.746 417 K HN 0.650 nan 8.250 nan 0.000 0.461 418 E N -1.191 118.921 120.200 -0.147 0.000 2.033 418 E HA -0.146 4.204 4.350 0.000 0.000 0.189 418 E C 1.834 178.422 176.600 -0.020 0.000 0.979 418 E CA 1.180 57.487 56.400 -0.155 0.000 0.802 418 E CB -0.266 29.220 29.700 -0.356 0.000 0.763 418 E HN 0.434 nan 8.360 nan 0.000 0.449 419 Y N 0.913 121.208 120.300 -0.009 0.000 2.293 419 Y HA -0.144 4.406 4.550 0.000 0.000 0.291 419 Y C 2.602 178.509 175.900 0.012 0.000 1.137 419 Y CA 0.090 58.184 58.100 -0.009 0.000 1.202 419 Y CB -0.090 38.342 38.460 -0.047 0.000 0.990 419 Y HN 0.091 nan 8.280 nan 0.000 0.537 420 A N 0.198 123.099 122.820 0.135 0.000 1.933 420 A HA -0.296 4.024 4.320 0.000 0.000 0.218 420 A C 2.112 179.789 177.584 0.156 0.000 1.175 420 A CA 1.933 54.028 52.037 0.097 0.000 0.628 420 A CB -0.750 18.267 19.000 0.028 0.000 0.814 420 A HN 0.533 nan 8.150 nan 0.000 0.444 421 Q N -0.349 119.521 119.800 0.115 0.000 2.119 421 Q HA -0.103 4.237 4.340 0.000 0.000 0.201 421 Q C 1.913 177.992 176.000 0.132 0.000 0.972 421 Q CA 1.753 57.617 55.803 0.101 0.000 0.847 421 Q CB -0.138 28.638 28.738 0.063 0.000 0.903 421 Q HN 0.433 nan 8.270 nan 0.000 0.433 422 V N 0.672 120.688 119.914 0.170 0.000 2.358 422 V HA -0.212 3.908 4.120 0.000 0.000 0.246 422 V C 1.994 178.212 176.094 0.207 0.000 1.047 422 V CA 1.662 64.068 62.300 0.176 0.000 1.035 422 V CB -0.818 31.118 31.823 0.189 0.000 0.658 422 V HN 0.403 nan 8.190 nan 0.000 0.452 423 F N 1.578 121.552 119.950 0.040 0.000 2.025 423 F HA -0.264 4.263 4.527 0.000 0.000 0.297 423 F C 2.684 178.519 175.800 0.057 0.000 1.132 423 F CA 2.495 60.495 58.000 0.000 0.000 1.191 423 F CB -0.543 38.384 39.000 -0.122 0.000 0.963 423 F HN -0.051 nan 8.300 nan 0.000 0.481 424 R N 0.362 120.886 120.500 0.040 0.000 2.094 424 R HA -0.230 4.110 4.340 0.000 0.000 0.239 424 R C 2.257 178.549 176.300 -0.013 0.000 1.137 424 R CA 2.266 58.335 56.100 -0.052 0.000 0.943 424 R CB -0.575 29.748 30.300 0.040 0.000 0.850 424 R HN 0.462 nan 8.270 nan 0.000 0.433 425 E N -1.192 119.046 120.200 0.062 0.000 2.118 425 E HA -0.268 4.082 4.350 0.000 0.000 0.195 425 E C 1.917 178.594 176.600 0.130 0.000 0.992 425 E CA 1.653 58.107 56.400 0.090 0.000 0.804 425 E CB -0.177 29.589 29.700 0.110 0.000 0.741 425 E HN 0.479 nan 8.360 nan 0.000 0.458 426 H N 0.137 119.223 119.070 0.026 0.000 2.357 426 H HA 0.010 4.566 4.556 0.000 0.000 0.301 426 H C 1.815 177.127 175.328 -0.026 0.000 1.082 426 H CA 1.751 57.820 56.048 0.036 0.000 1.342 426 H CB -0.164 29.590 29.762 -0.012 0.000 1.389 426 H HN 0.145 nan 8.280 nan 0.000 0.511 427 A N 0.646 123.374 122.820 -0.155 0.000 1.902 427 A HA -0.195 4.125 4.320 0.000 0.000 0.217 427 A C 2.212 179.739 177.584 -0.096 0.000 1.181 427 A CA 1.621 53.558 52.037 -0.166 0.000 0.623 427 A CB -0.401 18.538 19.000 -0.103 0.000 0.818 427 A HN 0.562 nan 8.150 nan 0.000 0.443 428 N N -0.082 118.596 118.700 -0.036 0.000 2.120 428 N HA -0.151 4.589 4.740 0.000 0.000 0.188 428 N C 1.640 177.165 175.510 0.024 0.000 1.024 428 N CA 1.666 54.715 53.050 -0.000 0.000 0.852 428 N CB -0.327 38.172 38.487 0.019 0.000 1.003 428 N HN 0.449 nan 8.380 nan 0.000 0.424 429 K N 1.042 121.484 120.400 0.071 0.000 2.057 429 K HA 0.003 4.323 4.320 0.000 0.000 0.207 429 K C 1.884 178.599 176.600 0.191 0.000 1.049 429 K CA 0.447 56.832 56.287 0.164 0.000 0.931 429 K CB -0.561 32.135 32.500 0.327 0.000 0.714 429 K HN 0.005 nan 8.250 nan 0.000 0.440 430 L N 0.694 121.948 121.223 0.051 0.000 2.042 430 L HA -0.068 4.272 4.340 0.000 0.000 0.210 430 L C 1.880 178.733 176.870 -0.027 0.000 1.076 430 L CA 1.651 56.449 54.840 -0.070 0.000 0.749 430 L CB -0.304 41.526 42.059 -0.382 0.000 0.893 430 L HN 0.243 nan 8.230 nan 0.000 0.432 431 I N -1.064 119.481 120.570 -0.041 0.000 2.315 431 I HA -0.239 3.931 4.170 0.000 0.000 0.248 431 I C 2.290 178.404 176.117 -0.004 0.000 1.117 431 I CA 1.021 62.303 61.300 -0.031 0.000 1.404 431 I CB -0.276 37.705 38.000 -0.031 0.000 1.071 431 I HN 0.325 nan 8.210 nan 0.000 0.419 432 E N 0.322 120.530 120.200 0.014 0.000 2.072 432 E HA -0.152 4.198 4.350 0.000 0.000 0.191 432 E C 2.365 178.973 176.600 0.015 0.000 0.985 432 E CA 1.177 57.584 56.400 0.013 0.000 0.801 432 E CB -0.001 29.709 29.700 0.017 0.000 0.750 432 E HN 0.249 nan 8.360 nan 0.000 0.452 433 V N 1.590 121.530 119.914 0.043 0.000 2.287 433 V HA -0.311 3.809 4.120 0.000 0.000 0.248 433 V C 2.376 178.485 176.094 0.025 0.000 1.053 433 V CA 1.955 64.281 62.300 0.045 0.000 1.027 433 V CB -0.813 31.089 31.823 0.132 0.000 0.646 433 V HN 0.327 nan 8.190 nan 0.000 0.447 434 A N 0.378 123.212 122.820 0.022 0.000 1.908 434 A HA -0.268 4.052 4.320 0.000 0.000 0.218 434 A C 2.081 179.662 177.584 -0.005 0.000 1.181 434 A CA 2.159 54.197 52.037 0.002 0.000 0.627 434 A CB -0.752 18.238 19.000 -0.016 0.000 0.818 434 A HN 0.602 nan 8.150 nan 0.000 0.445 435 N N 0.116 118.812 118.700 -0.007 0.000 2.104 435 N HA -0.128 4.612 4.740 0.000 0.000 0.190 435 N C 1.685 177.187 175.510 -0.013 0.000 1.024 435 N CA 1.467 54.511 53.050 -0.010 0.000 0.853 435 N CB -0.501 37.980 38.487 -0.009 0.000 1.008 435 N HN 0.535 nan 8.380 nan 0.000 0.424 436 L N 0.731 121.945 121.223 -0.016 0.000 2.056 436 L HA -0.104 4.236 4.340 0.000 0.000 0.207 436 L C 2.457 179.312 176.870 -0.024 0.000 1.078 436 L CA 1.045 55.870 54.840 -0.025 0.000 0.749 436 L CB -0.544 41.492 42.059 -0.038 0.000 0.901 436 L HN 0.105 nan 8.230 nan 0.000 0.433 437 A N -0.652 122.158 122.820 -0.017 0.000 1.948 437 A HA -0.271 4.049 4.320 0.000 0.000 0.220 437 A C 2.408 179.984 177.584 -0.015 0.000 1.177 437 A CA 2.119 54.148 52.037 -0.013 0.000 0.636 437 A CB -1.182 17.817 19.000 -0.001 0.000 0.815 437 A HN 0.562 nan 8.150 nan 0.000 0.449 438 C N -0.261 119.031 119.300 -0.014 0.000 2.473 438 C HA -0.091 4.369 4.460 0.000 0.000 0.279 438 C C 3.389 178.368 174.990 -0.017 0.000 1.250 438 C CA 1.305 60.315 59.018 -0.015 0.000 1.713 438 C CB -1.339 26.393 27.740 -0.014 0.000 2.066 438 C HN 0.827 nan 8.230 nan 0.000 0.474 439 S N 2.983 118.672 115.700 -0.018 0.000 2.378 439 S HA -0.284 4.186 4.470 0.000 0.000 0.229 439 S C 1.641 176.229 174.600 -0.020 0.000 1.052 439 S CA 2.305 60.494 58.200 -0.019 0.000 1.084 439 S CB -1.215 61.973 63.200 -0.020 0.000 0.950 439 S HN 0.788 nan 8.310 nan 0.000 0.440 440 I N -0.173 120.383 120.570 -0.023 0.000 2.928 440 I HA 0.158 4.328 4.170 0.000 0.000 0.266 440 I C 1.068 177.171 176.117 -0.024 0.000 1.234 440 I CA 0.384 61.670 61.300 -0.024 0.000 1.483 440 I CB -0.366 37.618 38.000 -0.027 0.000 1.097 440 I HN 0.298 nan 8.210 nan 0.000 0.455 441 S N 1.491 117.177 115.700 -0.023 0.000 2.580 441 S HA 0.109 4.579 4.470 0.000 0.000 0.274 441 S C 0.768 175.351 174.600 -0.028 0.000 1.329 441 S CA -0.400 57.784 58.200 -0.026 0.000 1.036 441 S CB 0.790 63.975 63.200 -0.025 0.000 0.919 441 S HN 0.540 nan 8.310 nan 0.000 0.515 442 N N 2.660 121.341 118.700 -0.033 0.000 2.368 442 N HA 0.011 4.751 4.740 0.000 0.000 0.178 442 N C -0.185 175.305 175.510 -0.032 0.000 1.076 442 N CA -0.147 52.884 53.050 -0.032 0.000 0.889 442 N CB -0.062 38.404 38.487 -0.036 0.000 1.040 442 N HN 0.518 nan 8.380 nan 0.000 0.463 443 N N 2.338 121.014 118.700 -0.040 0.000 2.406 443 N HA -0.085 4.655 4.740 0.000 0.000 0.274 443 N C 0.829 176.322 175.510 -0.030 0.000 1.249 443 N CA 0.282 53.308 53.050 -0.041 0.000 0.951 443 N CB 1.164 39.617 38.487 -0.058 0.000 1.241 443 N HN 0.249 nan 8.380 nan 0.000 0.485 444 E N 3.457 123.642 120.200 -0.025 0.000 2.012 444 E HA -0.201 4.149 4.350 0.000 0.000 0.197 444 E C 0.829 177.418 176.600 -0.017 0.000 1.007 444 E CA 1.704 58.092 56.400 -0.020 0.000 0.816 444 E CB 0.052 29.741 29.700 -0.019 0.000 0.762 444 E HN 0.514 nan 8.360 nan 0.000 0.451 445 E N -0.221 119.968 120.200 -0.019 0.000 2.110 445 E HA -0.099 4.251 4.350 0.000 0.000 0.193 445 E C 2.126 178.722 176.600 -0.007 0.000 0.988 445 E CA 1.135 57.527 56.400 -0.012 0.000 0.804 445 E CB -0.871 28.821 29.700 -0.013 0.000 0.745 445 E HN 0.466 nan 8.360 nan 0.000 0.458 446 G N 1.040 109.832 108.800 -0.013 0.000 2.442 446 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 446 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 446 G C 1.837 176.734 174.900 -0.004 0.000 1.141 446 G CA 1.014 46.111 45.100 -0.006 0.000 0.763 446 G HN 0.213 nan 8.290 nan 0.000 0.554 447 V N 0.476 120.383 119.914 -0.011 0.000 2.379 447 V HA -0.105 4.015 4.120 0.000 0.000 0.245 447 V C 2.755 178.844 176.094 -0.009 0.000 1.044 447 V CA 1.994 64.288 62.300 -0.010 0.000 1.036 447 V CB -0.367 31.448 31.823 -0.014 0.000 0.664 447 V HN 0.332 nan 8.190 nan 0.000 0.453 448 K N -0.226 120.169 120.400 -0.008 0.000 2.001 448 K HA -0.260 4.060 4.320 0.000 0.000 0.214 448 K C 2.152 178.749 176.600 -0.006 0.000 1.050 448 K CA 1.924 58.207 56.287 -0.007 0.000 0.934 448 K CB -0.592 31.904 32.500 -0.005 0.000 0.718 448 K HN 0.264 nan 8.250 nan 0.000 0.443 449 L N 1.290 122.513 121.223 -0.001 0.000 2.013 449 L HA -0.220 4.120 4.340 0.000 0.000 0.212 449 L C 2.093 178.960 176.870 -0.006 0.000 1.073 449 L CA 1.599 56.440 54.840 0.002 0.000 0.753 449 L CB -0.425 41.643 42.059 0.015 0.000 0.890 449 L HN -0.035 nan 8.230 nan 0.000 0.432 450 V N -0.036 119.874 119.914 -0.006 0.000 2.343 450 V HA -0.172 3.948 4.120 0.000 0.000 0.247 450 V C 1.914 177.995 176.094 -0.023 0.000 1.051 450 V CA 1.022 63.313 62.300 -0.015 0.000 1.036 450 V CB -0.775 31.042 31.823 -0.010 0.000 0.654 450 V HN 0.375 nan 8.190 nan 0.000 0.451 454 A N 1.598 124.374 122.820 -0.074 0.000 1.930 454 A HA 0.172 4.492 4.320 0.000 0.000 0.217 454 A C 2.190 179.736 177.584 -0.063 0.000 1.175 454 A CA 2.190 54.179 52.037 -0.080 0.000 0.627 454 A CB -0.967 18.001 19.000 -0.054 0.000 0.815 454 A HN 0.561 nan 8.150 nan 0.000 0.443 455 S N -0.077 115.599 115.700 -0.041 0.000 2.348 455 S HA -0.211 4.259 4.470 0.000 0.000 0.221 455 S C 2.072 176.662 174.600 -0.017 0.000 1.033 455 S CA 1.556 59.743 58.200 -0.020 0.000 1.010 455 S CB -0.422 62.772 63.200 -0.010 0.000 0.891 455 S HN 0.694 nan 8.310 nan 0.000 0.442 456 Q N 0.435 120.218 119.800 -0.028 0.000 2.248 456 Q HA -0.073 4.267 4.340 0.000 0.000 0.208 456 Q C 2.068 178.048 176.000 -0.033 0.000 0.984 456 Q CA 0.901 56.693 55.803 -0.018 0.000 0.875 456 Q CB -0.374 28.346 28.738 -0.030 0.000 0.910 456 Q HN 0.492 nan 8.270 nan 0.000 0.433 457 L N 0.124 121.282 121.223 -0.107 0.000 2.109 457 L HA -0.155 4.185 4.340 0.000 0.000 0.207 457 L C 2.108 179.005 176.870 0.045 0.000 1.086 457 L CA 1.006 55.737 54.840 -0.182 0.000 0.760 457 L CB -0.212 41.635 42.059 -0.353 0.000 0.910 457 L HN 0.250 nan 8.230 nan 0.000 0.437 458 E N 0.178 120.394 120.200 0.027 0.000 2.051 458 E HA -0.237 4.113 4.350 0.000 0.000 0.192 458 E C 2.275 178.929 176.600 0.090 0.000 0.991 458 E CA 1.326 57.762 56.400 0.060 0.000 0.799 458 E CB -0.156 29.561 29.700 0.027 0.000 0.748 458 E HN 0.479 nan 8.360 nan 0.000 0.449 459 A N 0.980 123.846 122.820 0.078 0.000 1.883 459 A HA -0.179 4.141 4.320 0.000 0.000 0.217 459 A C 2.186 179.848 177.584 0.130 0.000 1.186 459 A CA 1.144 53.234 52.037 0.088 0.000 0.624 459 A CB -0.654 18.391 19.000 0.075 0.000 0.822 459 A HN 0.170 nan 8.150 nan 0.000 0.444 460 L N -1.073 120.267 121.223 0.195 0.000 2.093 460 L HA -0.202 4.138 4.340 0.000 0.000 0.208 460 L C 2.793 179.840 176.870 0.296 0.000 1.085 460 L CA 1.141 56.155 54.840 0.289 0.000 0.755 460 L CB -0.585 41.740 42.059 0.442 0.000 0.904 460 L HN 0.699 nan 8.230 nan 0.000 0.435 461 C N 1.360 120.903 119.300 0.404 0.000 2.328 461 C HA -0.205 4.255 4.460 0.000 0.000 0.276 461 C C 0.316 175.365 174.990 0.097 0.000 1.173 461 C CA 1.799 60.980 59.018 0.272 0.000 1.774 461 C CB -1.409 26.447 27.740 0.192 0.000 2.009 461 C HN 0.277 nan 8.230 nan 0.000 0.436 462 P HA -0.180 nan 4.420 nan 0.000 0.216 462 P C 1.630 178.867 177.300 -0.104 0.000 1.157 462 P CA 2.024 65.119 63.100 -0.009 0.000 0.880 462 P CB -0.318 31.385 31.700 0.005 0.000 0.791 463 Q N -0.934 118.769 119.800 -0.161 0.000 2.135 463 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 463 Q C 2.093 177.643 176.000 -0.750 0.000 0.981 463 Q CA 1.333 56.870 55.803 -0.442 0.000 0.856 463 Q CB -0.843 27.616 28.738 -0.466 0.000 0.902 463 Q HN 0.161 nan 8.270 nan 0.000 0.425 464 V N 1.104 120.705 119.914 -0.522 0.000 2.307 464 V HA -0.248 3.872 4.120 0.000 0.000 0.245 464 V C 2.181 178.052 176.094 -0.372 0.000 1.045 464 V CA 1.515 63.529 62.300 -0.478 0.000 1.024 464 V CB -0.447 31.172 31.823 -0.339 0.000 0.651 464 V HN 0.335 nan 8.190 nan 0.000 0.449 465 I N 0.325 120.753 120.570 -0.237 0.000 2.127 465 I HA -0.282 3.888 4.170 0.000 0.000 0.241 465 I C 2.370 178.395 176.117 -0.153 0.000 1.075 465 I CA 1.993 63.189 61.300 -0.173 0.000 1.334 465 I CB -0.713 37.257 38.000 -0.051 0.000 1.040 465 I HN 0.426 nan 8.210 nan 0.000 0.405 466 N N 1.026 119.640 118.700 -0.143 0.000 2.094 466 N HA -0.202 4.538 4.740 0.000 0.000 0.191 466 N C 1.927 177.373 175.510 -0.106 0.000 1.023 466 N CA 1.442 54.428 53.050 -0.107 0.000 0.857 466 N CB -0.213 38.218 38.487 -0.092 0.000 1.013 466 N HN 0.362 nan 8.380 nan 0.000 0.426 467 A N 1.157 123.874 122.820 -0.172 0.000 2.024 467 A HA -0.024 4.296 4.320 0.000 0.000 0.220 467 A C 2.322 179.877 177.584 -0.049 0.000 1.164 467 A CA 1.652 53.645 52.037 -0.074 0.000 0.643 467 A CB -0.462 18.493 19.000 -0.076 0.000 0.806 467 A HN 0.390 nan 8.150 nan 0.000 0.451 468 A N -0.099 122.657 122.820 -0.107 0.000 1.855 468 A HA 0.072 4.392 4.320 0.000 0.000 0.213 468 A C 2.043 179.593 177.584 -0.057 0.000 1.195 468 A CA 1.206 53.187 52.037 -0.093 0.000 0.610 468 A CB -0.616 18.297 19.000 -0.145 0.000 0.837 468 A HN 0.440 nan 8.150 nan 0.000 0.444 469 L N -0.459 120.729 121.223 -0.058 0.000 2.187 469 L HA -0.228 4.112 4.340 0.000 0.000 0.213 469 L C 2.878 179.735 176.870 -0.023 0.000 1.100 469 L CA 0.972 55.789 54.840 -0.038 0.000 0.765 469 L CB -0.530 41.507 42.059 -0.036 0.000 0.904 469 L HN 0.464 nan 8.230 nan 0.000 0.437 470 A N -0.549 122.261 122.820 -0.018 0.000 2.066 470 A HA -0.104 4.216 4.320 0.000 0.000 0.218 470 A C 2.134 179.719 177.584 0.001 0.000 1.157 470 A CA 1.017 53.054 52.037 -0.001 0.000 0.670 470 A CB -0.212 18.798 19.000 0.016 0.000 0.804 470 A HN 0.317 nan 8.150 nan 0.000 0.453 471 L N -1.042 120.177 121.223 -0.005 0.000 2.253 471 L HA 0.297 4.637 4.340 0.000 0.000 0.205 471 L C 2.584 179.449 176.870 -0.009 0.000 1.078 471 L CA 1.598 56.436 54.840 -0.004 0.000 0.805 471 L CB -0.764 41.291 42.059 -0.006 0.000 0.963 471 L HN 0.271 nan 8.230 nan 0.000 0.459 472 A N -0.115 122.696 122.820 -0.015 0.000 1.883 472 A HA -0.163 4.158 4.320 0.000 0.000 0.217 472 A C 2.421 179.998 177.584 -0.012 0.000 1.186 472 A CA 1.976 54.004 52.037 -0.015 0.000 0.624 472 A CB -1.158 17.829 19.000 -0.021 0.000 0.822 472 A HN 0.512 nan 8.150 nan 0.000 0.444 473 A N -1.335 121.479 122.820 -0.011 0.000 1.933 473 A HA -0.035 4.286 4.320 0.000 0.000 0.218 473 A C 1.542 179.123 177.584 -0.005 0.000 1.175 473 A CA 1.508 53.540 52.037 -0.008 0.000 0.628 473 A CB -0.106 18.890 19.000 -0.007 0.000 0.814 473 A HN 0.378 nan 8.150 nan 0.000 0.444 474 K N -1.021 119.378 120.400 -0.003 0.000 3.084 474 K HA 0.230 4.550 4.320 0.000 0.000 0.172 474 K C -2.385 174.215 176.600 -0.000 0.000 1.078 474 K CA -1.435 54.852 56.287 -0.001 0.000 0.875 474 K CB 1.193 33.694 32.500 0.002 0.000 1.064 474 K HN 0.089 nan 8.250 nan 0.000 0.597 475 P HA -0.222 nan 4.420 nan 0.000 0.219 475 P C 1.077 178.377 177.300 -0.000 0.000 1.144 475 P CA 1.251 64.350 63.100 -0.002 0.000 0.806 475 P CB 0.364 32.062 31.700 -0.003 0.000 0.771 476 Q N -1.154 118.646 119.800 -0.000 0.000 2.212 476 Q HA 0.015 4.355 4.340 0.000 0.000 0.199 476 Q C 1.039 177.040 176.000 0.002 0.000 0.950 476 Q CA 0.580 56.384 55.803 0.000 0.000 0.863 476 Q CB -0.896 27.842 28.738 0.000 0.000 0.944 476 Q HN 0.160 nan 8.270 nan 0.000 0.465 477 S N 1.892 117.594 115.700 0.003 0.000 2.752 477 S HA -0.069 4.401 4.470 0.000 0.000 0.329 477 S C 1.216 175.819 174.600 0.005 0.000 1.204 477 S CA 0.005 58.208 58.200 0.005 0.000 1.252 477 S CB 0.090 63.294 63.200 0.007 0.000 1.053 477 S HN 0.227 nan 8.310 nan 0.000 0.533 478 K N 3.892 124.294 120.400 0.004 0.000 2.113 478 K HA -0.182 4.138 4.320 0.000 0.000 0.208 478 K C 1.878 178.480 176.600 0.004 0.000 1.047 478 K CA 1.738 58.027 56.287 0.002 0.000 0.928 478 K CB -0.221 32.279 32.500 0.000 0.000 0.716 478 K HN 0.695 nan 8.250 nan 0.000 0.446 479 L N 0.866 122.093 121.223 0.006 0.000 1.989 479 L HA -0.162 4.178 4.340 0.000 0.000 0.211 479 L C 2.235 179.114 176.870 0.016 0.000 1.071 479 L CA 2.284 57.129 54.840 0.008 0.000 0.749 479 L CB -0.801 41.264 42.059 0.010 0.000 0.890 479 L HN 0.204 nan 8.230 nan 0.000 0.431 480 A N -1.032 121.800 122.820 0.020 0.000 1.948 480 A HA -0.289 4.031 4.320 0.000 0.000 0.220 480 A C 2.144 179.746 177.584 0.031 0.000 1.177 480 A CA 2.073 54.129 52.037 0.030 0.000 0.636 480 A CB -0.650 18.363 19.000 0.021 0.000 0.815 480 A HN 0.751 nan 8.150 nan 0.000 0.449 481 Q N -0.581 119.230 119.800 0.018 0.000 2.016 481 Q HA -0.189 4.151 4.340 0.000 0.000 0.200 481 Q C 2.023 178.032 176.000 0.016 0.000 0.978 481 Q CA 1.523 57.334 55.803 0.014 0.000 0.833 481 Q CB -0.299 28.442 28.738 0.006 0.000 0.895 481 Q HN 0.774 nan 8.270 nan 0.000 0.427 482 E N 1.036 121.241 120.200 0.007 0.000 2.049 482 E HA -0.146 4.204 4.350 0.000 0.000 0.198 482 E C 0.640 177.234 176.600 -0.010 0.000 1.007 482 E CA 0.567 56.964 56.400 -0.006 0.000 0.809 482 E CB -0.112 29.578 29.700 -0.015 0.000 0.749 482 E HN 0.318 nan 8.360 nan 0.000 0.450 486 L N 0.859 122.073 121.223 -0.015 0.000 2.012 486 L HA -0.099 4.241 4.340 0.000 0.000 0.210 486 L C 2.489 179.332 176.870 -0.045 0.000 1.073 486 L CA 1.530 56.319 54.840 -0.085 0.000 0.748 486 L CB -0.504 41.424 42.059 -0.218 0.000 0.891 486 L HN -0.001 nan 8.230 nan 0.000 0.431 487 F N 0.055 120.036 119.950 0.051 0.000 2.234 487 F HA -0.219 4.308 4.527 0.000 0.000 0.299 487 F C 2.718 178.597 175.800 0.133 0.000 1.087 487 F CA 1.135 59.187 58.000 0.088 0.000 1.340 487 F CB -0.115 38.916 39.000 0.053 0.000 1.031 487 F HN -0.004 nan 8.300 nan 0.000 0.500 488 K N 0.729 121.285 120.400 0.260 0.000 2.057 488 K HA -0.206 4.114 4.320 0.000 0.000 0.207 488 K C 1.818 178.557 176.600 0.232 0.000 1.049 488 K CA 1.741 58.153 56.287 0.207 0.000 0.931 488 K CB -0.097 32.464 32.500 0.102 0.000 0.714 488 K HN 0.314 nan 8.250 nan 0.000 0.440 489 E N 0.453 120.746 120.200 0.154 0.000 2.017 489 E HA -0.236 4.114 4.350 0.000 0.000 0.193 489 E C 2.252 178.936 176.600 0.139 0.000 0.997 489 E CA 1.383 57.852 56.400 0.115 0.000 0.804 489 E CB -0.116 29.618 29.700 0.057 0.000 0.757 489 E HN 0.394 nan 8.360 nan 0.000 0.448 490 Q N 0.005 119.899 119.800 0.156 0.000 2.112 490 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 490 Q C 2.002 178.118 176.000 0.193 0.000 0.987 490 Q CA 1.506 57.404 55.803 0.159 0.000 0.858 490 Q CB -0.295 28.566 28.738 0.205 0.000 0.905 490 Q HN 0.507 nan 8.270 nan 0.000 0.420 491 W N 1.732 123.116 121.300 0.140 0.000 2.379 491 W HA -0.157 4.503 4.660 0.000 0.000 0.307 491 W C 1.280 177.863 176.519 0.105 0.000 1.200 491 W CA 1.494 58.927 57.345 0.146 0.000 1.297 491 W CB 0.049 29.635 29.460 0.210 0.000 1.140 491 W HN 0.217 nan 8.180 nan 0.000 0.507 492 E N 0.327 120.674 120.200 0.245 0.000 2.150 492 E HA -0.196 4.154 4.350 0.000 0.000 0.193 492 E C 2.052 178.654 176.600 0.003 0.000 0.985 492 E CA 1.036 57.516 56.400 0.133 0.000 0.814 492 E CB -0.227 29.572 29.700 0.164 0.000 0.752 492 E HN 0.281 nan 8.360 nan 0.000 0.466 493 K N 0.486 120.887 120.400 0.001 0.000 2.057 493 K HA -0.113 4.207 4.320 0.000 0.000 0.206 493 K C 2.306 178.856 176.600 -0.082 0.000 1.050 493 K CA 0.887 57.157 56.287 -0.028 0.000 0.935 493 K CB 0.102 32.596 32.500 -0.009 0.000 0.715 493 K HN -0.016 nan 8.250 nan 0.000 0.439 494 Q N 0.378 120.090 119.800 -0.147 0.000 2.119 494 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 494 Q C 2.224 178.061 176.000 -0.272 0.000 0.972 494 Q CA 0.935 56.612 55.803 -0.211 0.000 0.847 494 Q CB -0.241 28.330 28.738 -0.277 0.000 0.903 494 Q HN 0.114 nan 8.270 nan 0.000 0.433 495 V N 1.111 120.803 119.914 -0.371 0.000 2.332 495 V HA -0.284 3.836 4.120 0.000 0.000 0.248 495 V C 2.495 178.503 176.094 -0.143 0.000 1.055 495 V CA 2.018 64.131 62.300 -0.312 0.000 1.038 495 V CB -0.449 31.222 31.823 -0.254 0.000 0.651 495 V HN 0.225 nan 8.190 nan 0.000 0.450 496 R N 0.148 120.594 120.500 -0.089 0.000 2.066 496 R HA -0.089 4.251 4.340 0.000 0.000 0.232 496 R C 2.066 178.357 176.300 -0.015 0.000 1.131 496 R CA 1.792 57.876 56.100 -0.028 0.000 0.955 496 R CB -0.928 29.366 30.300 -0.010 0.000 0.851 496 R HN 0.311 nan 8.270 nan 0.000 0.432 497 V N 1.035 120.926 119.914 -0.039 0.000 2.332 497 V HA -0.234 3.886 4.120 0.000 0.000 0.248 497 V C 2.241 178.324 176.094 -0.017 0.000 1.055 497 V CA 1.835 64.126 62.300 -0.016 0.000 1.038 497 V CB -0.657 31.143 31.823 -0.039 0.000 0.651 497 V HN 0.332 nan 8.190 nan 0.000 0.450 498 L N -0.103 121.081 121.223 -0.066 0.000 2.017 498 L HA -0.141 4.199 4.340 0.000 0.000 0.208 498 L C 2.485 179.336 176.870 -0.032 0.000 1.073 498 L CA 2.527 57.327 54.840 -0.067 0.000 0.745 498 L CB -1.086 40.895 42.059 -0.130 0.000 0.894 498 L HN 0.368 nan 8.230 nan 0.000 0.432 499 T N -0.183 114.354 114.554 -0.029 0.000 2.580 499 T HA -0.206 4.144 4.350 0.000 0.000 0.265 499 T C 1.501 176.218 174.700 0.029 0.000 1.063 499 T CA 1.781 63.883 62.100 0.003 0.000 1.170 499 T CB -0.490 68.385 68.868 0.012 0.000 0.863 499 T HN 0.407 nan 8.240 nan 0.000 0.418 500 D N 1.289 121.717 120.400 0.047 0.000 2.149 500 D HA -0.037 4.603 4.640 0.000 0.000 0.198 500 D C 2.317 178.648 176.300 0.053 0.000 0.990 500 D CA 1.223 55.257 54.000 0.057 0.000 0.839 500 D CB -0.491 40.390 40.800 0.136 0.000 0.948 500 D HN 0.435 nan 8.370 nan 0.000 0.460 501 A N 0.748 123.598 122.820 0.051 0.000 1.855 501 A HA -0.119 4.201 4.320 0.000 0.000 0.215 501 A C 2.580 180.186 177.584 0.037 0.000 1.191 501 A CA 1.206 53.271 52.037 0.046 0.000 0.613 501 A CB -0.805 18.210 19.000 0.026 0.000 0.829 501 A HN 0.134 nan 8.150 nan 0.000 0.442 502 V N 0.815 120.745 119.914 0.025 0.000 2.287 502 V HA -0.272 3.848 4.120 0.000 0.000 0.248 502 V C 2.205 178.323 176.094 0.041 0.000 1.053 502 V CA 2.400 64.716 62.300 0.026 0.000 1.027 502 V CB -0.910 30.928 31.823 0.026 0.000 0.646 502 V HN 0.494 nan 8.190 nan 0.000 0.447 503 D N 0.018 120.447 120.400 0.048 0.000 2.123 503 D HA -0.163 4.477 4.640 0.000 0.000 0.196 503 D C 1.882 178.233 176.300 0.085 0.000 0.992 503 D CA 1.307 55.342 54.000 0.059 0.000 0.833 503 D CB -0.430 40.399 40.800 0.048 0.000 0.954 503 D HN 0.412 nan 8.370 nan 0.000 0.455 504 D N 0.065 120.525 120.400 0.100 0.000 2.309 504 D HA -0.090 4.550 4.640 0.000 0.000 0.212 504 D C 1.903 178.253 176.300 0.083 0.000 0.968 504 D CA 0.510 54.615 54.000 0.176 0.000 0.882 504 D CB 0.025 40.939 40.800 0.191 0.000 0.918 504 D HN 0.492 nan 8.370 nan 0.000 0.503 505 I N -3.747 116.848 120.570 0.041 0.000 4.082 505 I HA 0.168 4.338 4.170 0.000 0.000 0.337 505 I C 1.418 177.540 176.117 0.008 0.000 1.352 505 I CA -0.067 61.233 61.300 0.001 0.000 1.097 505 I CB 0.438 38.433 38.000 -0.008 0.000 1.048 505 I HN -0.338 nan 8.210 nan 0.000 0.393 506 T N 1.159 115.732 114.554 0.033 0.000 2.770 506 T HA 0.049 4.399 4.350 0.000 0.000 0.263 506 T C 0.879 175.600 174.700 0.035 0.000 1.039 506 T CA 1.467 63.587 62.100 0.033 0.000 1.142 506 T CB -0.151 68.745 68.868 0.046 0.000 0.868 506 T HN 0.684 nan 8.240 nan 0.000 0.435 507 S N -1.200 114.534 115.700 0.056 0.000 2.615 507 S HA 0.426 4.896 4.470 0.000 0.000 0.268 507 S C 0.458 175.120 174.600 0.104 0.000 1.146 507 S CA -0.860 57.377 58.200 0.062 0.000 0.818 507 S CB 0.361 63.600 63.200 0.065 0.000 1.111 507 S HN -0.086 nan 8.310 nan 0.000 0.465 508 I N 1.331 121.966 120.570 0.108 0.000 2.226 508 I HA -0.094 4.076 4.170 0.000 0.000 0.245 508 I C 2.311 178.551 176.117 0.206 0.000 1.100 508 I CA 2.053 63.460 61.300 0.177 0.000 1.374 508 I CB -1.374 36.718 38.000 0.155 0.000 1.057 508 I HN 0.924 nan 8.210 nan 0.000 0.413 509 D N 1.003 121.482 120.400 0.132 0.000 2.117 509 D HA -0.207 4.433 4.640 0.000 0.000 0.197 509 D C 1.699 178.044 176.300 0.075 0.000 0.987 509 D CA 1.336 55.391 54.000 0.090 0.000 0.829 509 D CB 0.059 40.900 40.800 0.068 0.000 0.961 509 D HN 0.178 nan 8.370 nan 0.000 0.460 510 D N -0.902 119.555 120.400 0.094 0.000 2.092 510 D HA -0.168 4.472 4.640 0.000 0.000 0.193 510 D C 1.733 178.084 176.300 0.086 0.000 0.994 510 D CA 0.698 54.745 54.000 0.079 0.000 0.828 510 D CB -0.575 40.277 40.800 0.088 0.000 0.963 510 D HN 0.282 nan 8.370 nan 0.000 0.450 511 F N 1.049 120.990 119.950 -0.014 0.000 2.126 511 F HA -0.125 4.402 4.527 0.000 0.000 0.299 511 F C 1.930 177.705 175.800 -0.041 0.000 1.096 511 F CA 1.214 59.197 58.000 -0.030 0.000 1.255 511 F CB -0.327 38.666 39.000 -0.012 0.000 0.997 511 F HN -0.065 nan 8.300 nan 0.000 0.479 512 L N -0.298 120.810 121.223 -0.192 0.000 2.217 512 L HA -0.076 4.264 4.340 0.000 0.000 0.211 512 L C 2.737 179.468 176.870 -0.231 0.000 1.107 512 L CA 0.852 55.506 54.840 -0.310 0.000 0.783 512 L CB -1.022 40.984 42.059 -0.088 0.000 0.919 512 L HN 0.276 nan 8.230 nan 0.000 0.442 513 A N -0.320 122.421 122.820 -0.130 0.000 1.897 513 A HA -0.110 4.210 4.320 0.000 0.000 0.215 513 A C 2.297 179.807 177.584 -0.124 0.000 1.181 513 A CA 1.347 53.333 52.037 -0.086 0.000 0.620 513 A CB -0.648 18.335 19.000 -0.028 0.000 0.821 513 A HN 0.156 nan 8.150 nan 0.000 0.443 514 V N 0.106 119.910 119.914 -0.183 0.000 2.358 514 V HA -0.204 3.916 4.120 0.000 0.000 0.246 514 V C 2.743 178.594 176.094 -0.404 0.000 1.047 514 V CA 2.266 64.399 62.300 -0.279 0.000 1.035 514 V CB -0.741 30.905 31.823 -0.296 0.000 0.658 514 V HN 0.550 nan 8.190 nan 0.000 0.452 515 S N -0.565 114.877 115.700 -0.430 0.000 2.399 515 S HA -0.214 4.256 4.470 0.000 0.000 0.231 515 S C 1.899 176.395 174.600 -0.174 0.000 1.022 515 S CA 1.414 59.383 58.200 -0.385 0.000 0.983 515 S CB -0.249 62.610 63.200 -0.569 0.000 0.803 515 S HN 0.684 nan 8.310 nan 0.000 0.480 516 E N 1.060 121.188 120.200 -0.121 0.000 2.106 516 E HA -0.065 4.285 4.350 0.000 0.000 0.192 516 E C 1.806 178.484 176.600 0.131 0.000 0.984 516 E CA 0.619 57.047 56.400 0.047 0.000 0.806 516 E CB -0.084 29.648 29.700 0.055 0.000 0.750 516 E HN 0.386 nan 8.360 nan 0.000 0.458 517 N N 0.311 119.042 118.700 0.052 0.000 2.135 517 N HA -0.109 4.631 4.740 0.000 0.000 0.186 517 N C 1.723 177.326 175.510 0.155 0.000 1.027 517 N CA 0.993 54.096 53.050 0.090 0.000 0.849 517 N CB -0.360 38.180 38.487 0.089 0.000 1.002 517 N HN 0.387 nan 8.380 nan 0.000 0.425 518 H N 0.598 119.661 119.070 -0.011 0.000 2.352 518 H HA -0.041 4.515 4.556 0.000 0.000 0.299 518 H C 1.980 177.301 175.328 -0.012 0.000 1.097 518 H CA 0.645 56.686 56.048 -0.012 0.000 1.311 518 H CB 0.259 30.012 29.762 -0.016 0.000 1.377 518 H HN 0.116 nan 8.280 nan 0.000 0.504 519 I N 0.603 121.249 120.570 0.127 0.000 2.142 519 I HA -0.244 3.926 4.170 0.000 0.000 0.240 519 I C 2.552 178.688 176.117 0.031 0.000 1.078 519 I CA 0.912 62.250 61.300 0.063 0.000 1.343 519 I CB -0.839 37.198 38.000 0.061 0.000 1.046 519 I HN 0.234 nan 8.210 nan 0.000 0.405 520 L N 1.203 122.438 121.223 0.021 0.000 2.046 520 L HA -0.195 4.145 4.340 0.000 0.000 0.208 520 L C 2.451 179.263 176.870 -0.096 0.000 1.077 520 L CA 1.817 56.558 54.840 -0.165 0.000 0.747 520 L CB -0.726 41.075 42.059 -0.429 0.000 0.896 520 L HN 0.244 nan 8.230 nan 0.000 0.432 521 E N -0.724 119.454 120.200 -0.037 0.000 2.077 521 E HA -0.223 4.127 4.350 0.000 0.000 0.193 521 E C 1.742 178.338 176.600 -0.007 0.000 0.989 521 E CA 1.322 57.709 56.400 -0.023 0.000 0.800 521 E CB -0.204 29.492 29.700 -0.008 0.000 0.746 521 E HN 0.547 nan 8.360 nan 0.000 0.452 522 D N 0.363 120.768 120.400 0.008 0.000 2.178 522 D HA -0.107 4.533 4.640 0.000 0.000 0.201 522 D C 2.033 178.366 176.300 0.056 0.000 0.980 522 D CA 0.594 54.612 54.000 0.030 0.000 0.842 522 D CB -0.096 40.727 40.800 0.039 0.000 0.948 522 D HN 0.019 nan 8.370 nan 0.000 0.472 523 V N 1.568 121.496 119.914 0.023 0.000 2.358 523 V HA -0.199 3.921 4.120 0.000 0.000 0.246 523 V C 2.020 178.159 176.094 0.075 0.000 1.047 523 V CA 1.329 63.655 62.300 0.043 0.000 1.035 523 V CB -0.361 31.439 31.823 -0.039 0.000 0.658 523 V HN 0.144 nan 8.190 nan 0.000 0.452 524 N N 0.315 119.028 118.700 0.021 0.000 2.166 524 N HA -0.147 4.593 4.740 0.000 0.000 0.186 524 N C 1.808 177.346 175.510 0.047 0.000 1.019 524 N CA 1.264 54.328 53.050 0.024 0.000 0.856 524 N CB -0.269 38.211 38.487 -0.012 0.000 0.993 524 N HN 0.508 nan 8.380 nan 0.000 0.426 525 K N 0.190 120.617 120.400 0.045 0.000 2.057 525 K HA 0.002 4.322 4.320 0.000 0.000 0.206 525 K C 2.255 178.898 176.600 0.071 0.000 1.050 525 K CA 0.867 57.180 56.287 0.044 0.000 0.935 525 K CB -0.206 32.313 32.500 0.033 0.000 0.715 525 K HN 0.141 nan 8.250 nan 0.000 0.439 526 C N 0.416 119.798 119.300 0.136 0.000 2.413 526 C HA -0.131 4.329 4.460 0.000 0.000 0.278 526 C C 2.647 177.728 174.990 0.151 0.000 1.224 526 C CA 0.669 59.812 59.018 0.208 0.000 1.732 526 C CB -0.648 27.362 27.740 0.449 0.000 2.050 526 C HN 0.282 nan 8.230 nan 0.000 0.463 527 V N 0.952 121.012 119.914 0.243 0.000 2.278 527 V HA -0.284 3.836 4.120 0.000 0.000 0.251 527 V C 2.091 178.204 176.094 0.030 0.000 1.062 527 V CA 2.381 64.783 62.300 0.170 0.000 1.038 527 V CB -0.573 31.356 31.823 0.177 0.000 0.646 527 V HN 0.544 nan 8.190 nan 0.000 0.447 528 I N -0.010 120.579 120.570 0.032 0.000 2.202 528 I HA -0.219 3.951 4.170 0.000 0.000 0.242 528 I C 2.653 178.755 176.117 -0.025 0.000 1.091 528 I CA 1.429 62.730 61.300 0.001 0.000 1.368 528 I CB -0.610 37.395 38.000 0.007 0.000 1.058 528 I HN 0.304 nan 8.210 nan 0.000 0.410 529 A N 0.765 123.570 122.820 -0.026 0.000 1.933 529 A HA -0.231 4.089 4.320 0.000 0.000 0.218 529 A C 2.253 179.780 177.584 -0.094 0.000 1.175 529 A CA 1.577 53.587 52.037 -0.046 0.000 0.628 529 A CB -0.790 18.193 19.000 -0.030 0.000 0.814 529 A HN 0.399 nan 8.150 nan 0.000 0.444 530 L N 0.064 121.191 121.223 -0.160 0.000 2.017 530 L HA -0.225 4.115 4.340 0.000 0.000 0.208 530 L C 2.443 179.223 176.870 -0.150 0.000 1.073 530 L CA 2.522 57.214 54.840 -0.246 0.000 0.745 530 L CB -0.831 40.942 42.059 -0.477 0.000 0.894 530 L HN 0.532 nan 8.230 nan 0.000 0.432 531 Q N -0.497 119.241 119.800 -0.103 0.000 2.226 531 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 531 Q C 1.440 177.409 176.000 -0.052 0.000 0.975 531 Q CA 1.684 57.449 55.803 -0.063 0.000 0.866 531 Q CB -0.183 28.534 28.738 -0.036 0.000 0.915 531 Q HN 0.668 nan 8.270 nan 0.000 0.440 532 E N 0.538 120.707 120.200 -0.051 0.000 2.437 532 E HA 0.039 4.389 4.350 0.000 0.000 0.189 532 E C -0.505 176.067 176.600 -0.046 0.000 1.054 532 E CA -0.173 56.203 56.400 -0.040 0.000 0.874 532 E CB 0.202 29.883 29.700 -0.031 0.000 1.011 532 E HN 0.166 nan 8.360 nan 0.000 0.474 533 K N 1.485 121.847 120.400 -0.063 0.000 3.012 533 K HA -0.196 4.125 4.320 0.000 0.000 0.259 533 K C -0.267 176.299 176.600 -0.055 0.000 0.989 533 K CA 0.778 57.026 56.287 -0.065 0.000 0.728 533 K CB -1.053 31.418 32.500 -0.050 0.000 1.260 533 K HN 0.104 nan 8.250 nan 0.000 0.480 534 D N 0.757 121.123 120.400 -0.057 0.000 2.631 534 D HA 0.110 4.750 4.640 0.000 0.000 0.227 534 D C 1.321 177.593 176.300 -0.046 0.000 1.146 534 D CA -0.052 53.922 54.000 -0.043 0.000 1.009 534 D CB 0.367 41.147 40.800 -0.033 0.000 1.057 534 D HN 0.068 nan 8.370 nan 0.000 0.509 535 V N 1.010 120.895 119.914 -0.048 0.000 2.313 535 V HA -0.328 3.792 4.120 0.000 0.000 0.253 535 V C 1.893 177.969 176.094 -0.030 0.000 1.070 535 V CA 2.306 64.579 62.300 -0.046 0.000 1.057 535 V CB -0.933 30.867 31.823 -0.039 0.000 0.653 535 V HN 0.400 nan 8.190 nan 0.000 0.450 536 D N 1.470 121.858 120.400 -0.021 0.000 2.092 536 D HA -0.056 4.584 4.640 0.000 0.000 0.193 536 D C 2.234 178.531 176.300 -0.005 0.000 0.994 536 D CA 2.097 56.090 54.000 -0.011 0.000 0.828 536 D CB -0.806 39.988 40.800 -0.010 0.000 0.963 536 D HN 0.489 nan 8.370 nan 0.000 0.450 537 G N 0.401 109.196 108.800 -0.008 0.000 2.491 537 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 537 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 537 G C 1.516 176.425 174.900 0.015 0.000 1.180 537 G CA 1.064 46.164 45.100 0.001 0.000 0.774 537 G HN 0.341 nan 8.290 nan 0.000 0.562 538 L N 1.059 122.280 121.223 -0.004 0.000 1.971 538 L HA -0.090 4.250 4.340 0.000 0.000 0.215 538 L C 2.277 179.173 176.870 0.043 0.000 1.072 538 L CA 2.514 57.359 54.840 0.008 0.000 0.758 538 L CB -0.922 41.096 42.059 -0.069 0.000 0.889 538 L HN 0.180 nan 8.230 nan 0.000 0.433 539 D N -1.042 119.367 120.400 0.015 0.000 2.116 539 D HA -0.189 4.451 4.640 0.000 0.000 0.193 539 D C 2.250 178.575 176.300 0.042 0.000 0.998 539 D CA 1.041 55.054 54.000 0.021 0.000 0.836 539 D CB 0.076 40.879 40.800 0.004 0.000 0.951 539 D HN 0.209 nan 8.370 nan 0.000 0.449 540 R N -0.254 120.268 120.500 0.037 0.000 2.075 540 R HA -0.009 4.331 4.340 0.000 0.000 0.232 540 R C 2.397 178.735 176.300 0.063 0.000 1.126 540 R CA 1.022 57.147 56.100 0.041 0.000 0.963 540 R CB -1.274 29.041 30.300 0.025 0.000 0.858 540 R HN 0.243 nan 8.270 nan 0.000 0.435 541 T N 1.468 116.067 114.554 0.075 0.000 2.777 541 T HA -0.057 4.293 4.350 0.000 0.000 0.266 541 T C 1.927 176.728 174.700 0.169 0.000 1.040 541 T CA 1.467 63.629 62.100 0.102 0.000 1.141 541 T CB -0.203 68.729 68.868 0.106 0.000 0.868 541 T HN 0.351 nan 8.240 nan 0.000 0.444 542 A N 1.278 124.228 122.820 0.215 0.000 1.969 542 A HA 0.173 4.493 4.320 0.000 0.000 0.218 542 A C 2.575 180.319 177.584 0.266 0.000 1.169 542 A CA 1.661 53.905 52.037 0.344 0.000 0.635 542 A CB -1.181 17.944 19.000 0.208 0.000 0.810 542 A HN 0.509 nan 8.150 nan 0.000 0.445 543 G N -0.568 108.323 108.800 0.152 0.000 2.408 543 G HA2 0.070 4.030 3.960 0.000 0.000 0.217 543 G HA3 0.070 4.030 3.960 0.000 0.000 0.217 543 G C 1.679 176.645 174.900 0.109 0.000 1.150 543 G CA 1.164 46.334 45.100 0.116 0.000 0.776 543 G HN 0.734 nan 8.290 nan 0.000 0.542 544 A N 0.591 123.470 122.820 0.099 0.000 1.969 544 A HA 0.118 4.438 4.320 0.000 0.000 0.218 544 A C 2.358 179.993 177.584 0.086 0.000 1.169 544 A CA 0.979 53.063 52.037 0.079 0.000 0.635 544 A CB -0.277 18.757 19.000 0.057 0.000 0.810 544 A HN 0.377 nan 8.150 nan 0.000 0.445 545 I N -0.737 119.895 120.570 0.103 0.000 2.202 545 I HA -0.248 3.922 4.170 0.000 0.000 0.242 545 I C 2.692 178.842 176.117 0.055 0.000 1.091 545 I CA 1.125 62.457 61.300 0.053 0.000 1.368 545 I CB -0.320 37.689 38.000 0.015 0.000 1.058 545 I HN 0.290 nan 8.210 nan 0.000 0.410 546 R N 0.734 121.315 120.500 0.134 0.000 2.096 546 R HA -0.114 4.226 4.340 0.000 0.000 0.235 546 R C 2.309 178.661 176.300 0.086 0.000 1.127 546 R CA 1.558 57.735 56.100 0.127 0.000 0.968 546 R CB -0.975 29.426 30.300 0.169 0.000 0.861 546 R HN 0.446 nan 8.270 nan 0.000 0.440 547 G N 1.194 110.044 108.800 0.083 0.000 2.404 547 G HA2 -0.299 3.661 3.960 0.000 0.000 0.215 547 G HA3 -0.299 3.661 3.960 0.000 0.000 0.215 547 G C 1.649 176.596 174.900 0.078 0.000 1.174 547 G CA 0.639 45.782 45.100 0.073 0.000 0.780 547 G HN 0.201 nan 8.290 nan 0.000 0.537 548 R N 0.976 121.522 120.500 0.076 0.000 2.075 548 R HA 0.145 4.485 4.340 0.000 0.000 0.232 548 R C 2.745 179.074 176.300 0.049 0.000 1.126 548 R CA 1.708 57.852 56.100 0.073 0.000 0.963 548 R CB -0.752 29.583 30.300 0.059 0.000 0.858 548 R HN 0.245 nan 8.270 nan 0.000 0.435 549 A N 0.059 122.894 122.820 0.025 0.000 1.930 549 A HA -0.004 4.316 4.320 0.000 0.000 0.217 549 A C 2.309 179.924 177.584 0.052 0.000 1.175 549 A CA 1.606 53.648 52.037 0.008 0.000 0.627 549 A CB -0.899 18.087 19.000 -0.023 0.000 0.815 549 A HN 0.461 nan 8.150 nan 0.000 0.443 550 A N -0.640 122.221 122.820 0.069 0.000 1.969 550 A HA -0.102 4.218 4.320 0.000 0.000 0.218 550 A C 2.238 179.898 177.584 0.127 0.000 1.169 550 A CA 1.457 53.545 52.037 0.085 0.000 0.635 550 A CB -0.431 18.610 19.000 0.069 0.000 0.810 550 A HN 0.513 nan 8.150 nan 0.000 0.445 551 R N -0.498 120.089 120.500 0.146 0.000 2.075 551 R HA -0.058 4.282 4.340 0.000 0.000 0.232 551 R C 1.994 178.499 176.300 0.342 0.000 1.126 551 R CA 1.503 57.734 56.100 0.220 0.000 0.963 551 R CB -0.344 30.101 30.300 0.241 0.000 0.858 551 R HN 0.322 nan 8.270 nan 0.000 0.435 552 V N 1.414 121.508 119.914 0.301 0.000 2.287 552 V HA -0.284 3.836 4.120 0.000 0.000 0.248 552 V C 2.338 178.557 176.094 0.208 0.000 1.053 552 V CA 1.923 64.401 62.300 0.296 0.000 1.027 552 V CB -0.319 31.531 31.823 0.045 0.000 0.646 552 V HN 0.335 nan 8.190 nan 0.000 0.447 553 I N -0.557 120.093 120.570 0.133 0.000 2.208 553 I HA -0.312 3.858 4.170 0.000 0.000 0.245 553 I C 2.542 178.718 176.117 0.098 0.000 1.097 553 I CA 2.105 63.459 61.300 0.090 0.000 1.363 553 I CB -0.617 37.426 38.000 0.072 0.000 1.051 553 I HN 0.490 nan 8.210 nan 0.000 0.413 554 H N 0.771 119.874 119.070 0.055 0.000 2.333 554 H HA -0.086 4.470 4.556 0.000 0.000 0.302 554 H C 2.290 177.625 175.328 0.012 0.000 1.075 554 H CA 1.814 57.879 56.048 0.028 0.000 1.348 554 H CB 0.028 29.802 29.762 0.020 0.000 1.393 554 H HN 0.118 nan 8.280 nan 0.000 0.509 555 V N 0.865 120.803 119.914 0.041 0.000 2.407 555 V HA -0.203 3.917 4.120 0.000 0.000 0.248 555 V C 2.919 178.966 176.094 -0.078 0.000 1.055 555 V CA 1.403 63.652 62.300 -0.085 0.000 1.049 555 V CB -0.461 31.248 31.823 -0.190 0.000 0.662 555 V HN 0.236 nan 8.190 nan 0.000 0.455 556 V N -0.636 119.290 119.914 0.021 0.000 2.407 556 V HA -0.186 3.934 4.120 0.000 0.000 0.245 556 V C 2.544 178.620 176.094 -0.030 0.000 1.041 556 V CA 2.319 64.635 62.300 0.026 0.000 1.040 556 V CB -0.740 31.122 31.823 0.065 0.000 0.671 556 V HN 0.564 nan 8.190 nan 0.000 0.455 557 T N -0.481 114.037 114.554 -0.060 0.000 2.720 557 T HA -0.222 4.128 4.350 0.000 0.000 0.268 557 T C 2.155 176.789 174.700 -0.110 0.000 1.037 557 T CA 2.021 64.077 62.100 -0.073 0.000 1.144 557 T CB -0.291 68.534 68.868 -0.071 0.000 0.864 557 T HN 0.483 nan 8.240 nan 0.000 0.444 558 S N 0.383 115.957 115.700 -0.208 0.000 2.356 558 S HA -0.076 4.395 4.470 0.000 0.000 0.223 558 S C 1.062 175.576 174.600 -0.144 0.000 1.032 558 S CA 1.003 59.061 58.200 -0.237 0.000 1.005 558 S CB -0.256 62.681 63.200 -0.439 0.000 0.867 558 S HN 0.573 nan 8.310 nan 0.000 0.449 562 N N -0.082 118.538 118.700 -0.133 0.000 2.463 562 N HA 0.033 4.773 4.740 0.000 0.000 0.181 562 N C 0.134 175.515 175.510 -0.214 0.000 1.078 562 N CA 0.466 53.384 53.050 -0.219 0.000 0.902 562 N CB 0.480 38.748 38.487 -0.365 0.000 0.970 562 N HN 0.358 nan 8.380 nan 0.000 0.451 563 Y N 0.628 120.950 120.300 0.036 0.000 2.432 563 Y HA 0.241 4.791 4.550 0.000 0.000 0.322 563 Y C 0.792 176.718 175.900 0.044 0.000 1.246 563 Y CA -1.167 56.968 58.100 0.059 0.000 1.268 563 Y CB 0.847 39.385 38.460 0.130 0.000 1.276 563 Y HN -0.190 nan 8.280 nan 0.000 0.499 564 E N 2.742 123.095 120.200 0.254 0.000 2.259 564 E HA 0.248 4.598 4.350 0.000 0.000 0.281 564 E C -2.607 174.072 176.600 0.132 0.000 1.037 564 E CA -2.102 54.380 56.400 0.136 0.000 0.854 564 E CB 0.470 30.230 29.700 0.099 0.000 1.051 564 E HN 0.157 nan 8.360 nan 0.000 0.409 565 P HA 0.211 nan 4.420 nan 0.000 0.264 565 P C -0.379 176.957 177.300 0.059 0.000 1.183 565 P CA 0.248 63.390 63.100 0.069 0.000 0.763 565 P CB 0.999 32.724 31.700 0.042 0.000 0.807 566 G N 0.167 109.000 108.800 0.054 0.000 2.578 566 G HA2 0.249 4.209 3.960 0.000 0.000 0.302 566 G HA3 0.249 4.209 3.960 0.000 0.000 0.302 566 G C 0.438 175.360 174.900 0.036 0.000 1.243 566 G CA -0.513 44.615 45.100 0.047 0.000 0.843 566 G HN 0.219 nan 8.290 nan 0.000 0.486 567 V N -0.037 119.902 119.914 0.042 0.000 2.379 567 V HA -0.065 4.055 4.120 0.000 0.000 0.245 567 V C 2.135 178.250 176.094 0.034 0.000 1.044 567 V CA 2.363 64.680 62.300 0.028 0.000 1.036 567 V CB -0.908 30.933 31.823 0.029 0.000 0.664 567 V HN 0.586 nan 8.190 nan 0.000 0.453 568 Y N 2.364 122.626 120.300 -0.064 0.000 1.993 568 Y HA -0.382 4.168 4.550 0.000 0.000 0.267 568 Y C 2.966 178.821 175.900 -0.075 0.000 1.155 568 Y CA 2.896 60.942 58.100 -0.089 0.000 1.105 568 Y CB -1.145 37.225 38.460 -0.150 0.000 0.960 568 Y HN 0.424 nan 8.280 nan 0.000 0.486 569 T N -1.535 112.859 114.554 -0.267 0.000 2.684 569 T HA -0.226 4.124 4.350 0.000 0.000 0.267 569 T C 1.758 176.343 174.700 -0.191 0.000 1.036 569 T CA 1.726 63.649 62.100 -0.296 0.000 1.148 569 T CB -0.637 68.209 68.868 -0.038 0.000 0.863 569 T HN 0.424 nan 8.240 nan 0.000 0.436 570 E N 1.059 121.199 120.200 -0.099 0.000 2.118 570 E HA -0.096 4.254 4.350 0.000 0.000 0.195 570 E C 2.210 178.756 176.600 -0.090 0.000 0.992 570 E CA 1.220 57.577 56.400 -0.071 0.000 0.804 570 E CB -0.306 29.372 29.700 -0.036 0.000 0.741 570 E HN 0.466 nan 8.360 nan 0.000 0.458 571 K N 0.379 120.712 120.400 -0.113 0.000 2.155 571 K HA -0.038 4.282 4.320 0.000 0.000 0.203 571 K C 2.017 178.535 176.600 -0.138 0.000 1.052 571 K CA 0.405 56.629 56.287 -0.105 0.000 0.948 571 K CB -0.238 32.209 32.500 -0.087 0.000 0.728 571 K HN -0.072 nan 8.250 nan 0.000 0.448 572 V N 0.778 120.559 119.914 -0.222 0.000 2.358 572 V HA -0.187 3.933 4.120 0.000 0.000 0.246 572 V C 2.103 178.122 176.094 -0.126 0.000 1.047 572 V CA 1.462 63.638 62.300 -0.208 0.000 1.035 572 V CB -0.339 31.290 31.823 -0.322 0.000 0.658 572 V HN 0.261 nan 8.190 nan 0.000 0.452 573 L N -0.126 121.029 121.223 -0.112 0.000 2.141 573 L HA -0.174 4.166 4.340 0.000 0.000 0.209 573 L C 2.549 179.387 176.870 -0.054 0.000 1.094 573 L CA 1.729 56.528 54.840 -0.069 0.000 0.763 573 L CB -0.552 41.474 42.059 -0.055 0.000 0.908 573 L HN 0.467 nan 8.230 nan 0.000 0.437 574 E N 0.757 120.921 120.200 -0.059 0.000 2.051 574 E HA -0.246 4.104 4.350 0.000 0.000 0.192 574 E C 2.226 178.799 176.600 -0.045 0.000 0.991 574 E CA 1.303 57.676 56.400 -0.045 0.000 0.799 574 E CB 0.034 29.707 29.700 -0.045 0.000 0.748 574 E HN 0.442 nan 8.360 nan 0.000 0.449 575 A N 0.520 123.306 122.820 -0.057 0.000 1.930 575 A HA -0.172 4.148 4.320 0.000 0.000 0.217 575 A C 2.412 179.966 177.584 -0.049 0.000 1.175 575 A CA 2.212 54.215 52.037 -0.057 0.000 0.627 575 A CB -1.025 17.933 19.000 -0.070 0.000 0.815 575 A HN 0.541 nan 8.150 nan 0.000 0.443 576 T N -2.274 112.253 114.554 -0.045 0.000 2.857 576 T HA -0.045 4.305 4.350 0.000 0.000 0.266 576 T C 1.831 176.519 174.700 -0.020 0.000 1.048 576 T CA 1.446 63.528 62.100 -0.030 0.000 1.139 576 T CB -0.232 68.622 68.868 -0.023 0.000 0.874 576 T HN 0.452 nan 8.240 nan 0.000 0.455 577 K N 0.214 120.601 120.400 -0.022 0.000 2.211 577 K HA 0.126 4.446 4.320 0.000 0.000 0.203 577 K C 2.084 178.676 176.600 -0.013 0.000 1.050 577 K CA 0.680 56.959 56.287 -0.013 0.000 0.945 577 K CB -0.296 32.196 32.500 -0.014 0.000 0.732 577 K HN 0.184 nan 8.250 nan 0.000 0.451 578 L N 1.008 122.218 121.223 -0.021 0.000 2.056 578 L HA -0.134 4.206 4.340 0.000 0.000 0.207 578 L C 1.932 178.791 176.870 -0.018 0.000 1.078 578 L CA 1.378 56.206 54.840 -0.020 0.000 0.749 578 L CB -0.452 41.590 42.059 -0.029 0.000 0.901 578 L HN 0.089 nan 8.230 nan 0.000 0.433 579 L N -0.913 120.296 121.223 -0.024 0.000 2.027 579 L HA -0.143 4.197 4.340 0.000 0.000 0.206 579 L C 2.698 179.566 176.870 -0.004 0.000 1.074 579 L CA 2.130 56.956 54.840 -0.023 0.000 0.745 579 L CB -0.772 41.267 42.059 -0.035 0.000 0.898 579 L HN 0.554 nan 8.230 nan 0.000 0.433 580 S N -1.520 114.182 115.700 0.003 0.000 2.414 580 S HA -0.031 4.439 4.470 0.000 0.000 0.227 580 S C 1.647 176.258 174.600 0.019 0.000 1.022 580 S CA 0.772 58.983 58.200 0.017 0.000 0.958 580 S CB -0.508 62.704 63.200 0.020 0.000 0.797 580 S HN 0.516 nan 8.310 nan 0.000 0.493 581 N N 0.909 119.615 118.700 0.011 0.000 2.409 581 N HA 0.150 4.890 4.740 0.000 0.000 0.174 581 N C 1.143 176.661 175.510 0.013 0.000 1.037 581 N CA 1.384 54.441 53.050 0.012 0.000 0.898 581 N CB -0.102 38.389 38.487 0.006 0.000 1.010 581 N HN 0.499 nan 8.380 nan 0.000 0.445 582 T N 0.126 114.687 114.554 0.011 0.000 3.138 582 T HA 0.215 4.565 4.350 0.000 0.000 0.245 582 T C 1.120 175.832 174.700 0.020 0.000 0.982 582 T CA -0.146 61.961 62.100 0.012 0.000 1.134 582 T CB 0.398 69.269 68.868 0.004 0.000 1.032 582 T HN -0.219 nan 8.240 nan 0.000 0.442 586 R N -0.570 119.968 120.500 0.063 0.000 2.120 586 R HA -0.027 4.313 4.340 0.000 0.000 0.234 586 R C 2.084 178.422 176.300 0.062 0.000 1.123 586 R CA 1.616 57.746 56.100 0.050 0.000 0.975 586 R CB -0.500 29.827 30.300 0.045 0.000 0.866 586 R HN 0.229 nan 8.270 nan 0.000 0.446 587 F N 1.547 121.468 119.950 -0.048 0.000 2.084 587 F HA -0.163 4.364 4.527 0.000 0.000 0.296 587 F C 2.074 177.853 175.800 -0.035 0.000 1.111 587 F CA 1.687 59.636 58.000 -0.084 0.000 1.224 587 F CB -0.632 38.316 39.000 -0.086 0.000 0.991 587 F HN -0.173 nan 8.300 nan 0.000 0.471 588 T N 0.029 114.486 114.554 -0.163 0.000 2.759 588 T HA -0.234 4.116 4.350 0.000 0.000 0.269 588 T C 1.845 176.447 174.700 -0.163 0.000 1.042 588 T CA 1.655 63.626 62.100 -0.215 0.000 1.140 588 T CB -0.396 68.456 68.868 -0.027 0.000 0.864 588 T HN 0.432 nan 8.240 nan 0.000 0.455 589 E N 0.373 120.521 120.200 -0.086 0.000 2.085 589 E HA -0.186 4.164 4.350 0.000 0.000 0.194 589 E C 2.426 178.995 176.600 -0.052 0.000 0.994 589 E CA 0.921 57.294 56.400 -0.046 0.000 0.801 589 E CB 0.075 29.767 29.700 -0.014 0.000 0.743 589 E HN 0.342 nan 8.360 nan 0.000 0.453 590 Q N -0.022 119.731 119.800 -0.079 0.000 2.079 590 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 590 Q C 2.401 178.431 176.000 0.049 0.000 0.974 590 Q CA 0.969 56.770 55.803 -0.003 0.000 0.840 590 Q CB -0.344 28.373 28.738 -0.035 0.000 0.898 590 Q HN 0.247 nan 8.270 nan 0.000 0.430 591 V N 1.630 121.475 119.914 -0.114 0.000 2.261 591 V HA -0.268 3.852 4.120 0.000 0.000 0.246 591 V C 2.183 178.251 176.094 -0.042 0.000 1.047 591 V CA 2.057 64.329 62.300 -0.047 0.000 1.015 591 V CB -0.616 31.043 31.823 -0.273 0.000 0.642 591 V HN 0.401 nan 8.190 nan 0.000 0.446 592 E N 0.329 120.490 120.200 -0.066 0.000 2.097 592 E HA -0.256 4.094 4.350 0.000 0.000 0.196 592 E C 2.281 178.866 176.600 -0.025 0.000 1.000 592 E CA 1.448 57.824 56.400 -0.040 0.000 0.804 592 E CB -0.380 29.298 29.700 -0.036 0.000 0.740 592 E HN 0.617 nan 8.360 nan 0.000 0.454 593 A N 1.382 124.194 122.820 -0.014 0.000 1.898 593 A HA -0.074 4.246 4.320 0.000 0.000 0.216 593 A C 2.384 179.961 177.584 -0.012 0.000 1.181 593 A CA 1.597 53.631 52.037 -0.005 0.000 0.620 593 A CB -0.558 18.448 19.000 0.011 0.000 0.819 593 A HN 0.295 nan 8.150 nan 0.000 0.442 594 A N -0.601 122.211 122.820 -0.014 0.000 1.898 594 A HA 0.017 4.337 4.320 0.000 0.000 0.216 594 A C 2.071 179.609 177.584 -0.076 0.000 1.181 594 A CA 1.698 53.695 52.037 -0.067 0.000 0.620 594 A CB -0.809 18.098 19.000 -0.155 0.000 0.819 594 A HN 0.429 nan 8.150 nan 0.000 0.442 595 V N 0.087 119.965 119.914 -0.060 0.000 3.141 595 V HA -0.129 3.991 4.120 0.000 0.000 0.265 595 V C 2.348 178.419 176.094 -0.038 0.000 1.126 595 V CA 2.006 64.275 62.300 -0.052 0.000 1.141 595 V CB -0.464 31.334 31.823 -0.041 0.000 0.743 595 V HN 0.658 nan 8.190 nan 0.000 0.492 596 E N 1.215 121.395 120.200 -0.032 0.000 2.014 596 E HA -0.031 4.319 4.350 0.000 0.000 0.190 596 E C 2.215 178.800 176.600 -0.025 0.000 0.980 596 E CA 1.500 57.886 56.400 -0.024 0.000 0.807 596 E CB -0.587 29.103 29.700 -0.017 0.000 0.770 596 E HN 0.376 nan 8.360 nan 0.000 0.451 597 A N 1.447 124.251 122.820 -0.027 0.000 1.837 597 A HA -0.228 4.093 4.320 0.000 0.000 0.216 597 A C 2.377 179.942 177.584 -0.031 0.000 1.210 597 A CA 2.079 54.101 52.037 -0.026 0.000 0.632 597 A CB -1.354 17.629 19.000 -0.028 0.000 0.843 597 A HN 0.365 nan 8.150 nan 0.000 0.448 598 L N 0.123 121.320 121.223 -0.043 0.000 2.064 598 L HA -0.307 4.033 4.340 0.000 0.000 0.234 598 L C 2.264 179.114 176.870 -0.034 0.000 1.103 598 L CA 2.181 56.994 54.840 -0.044 0.000 0.824 598 L CB -0.896 41.128 42.059 -0.059 0.000 0.919 598 L HN 0.618 nan 8.230 nan 0.000 0.447 599 S N -1.410 114.272 115.700 -0.031 0.000 2.871 599 S HA 0.240 4.710 4.470 0.000 0.000 0.254 599 S C 0.240 174.829 174.600 -0.019 0.000 1.088 599 S CA -0.048 58.138 58.200 -0.024 0.000 1.166 599 S CB -0.240 62.946 63.200 -0.023 0.000 0.826 599 S HN 0.517 nan 8.310 nan 0.000 0.471 600 S N -0.200 115.488 115.700 -0.019 0.000 2.643 600 S HA 0.443 4.913 4.470 0.000 0.000 0.270 600 S C -1.378 173.213 174.600 -0.015 0.000 1.166 600 S CA -0.944 57.246 58.200 -0.016 0.000 0.815 600 S CB 0.827 64.018 63.200 -0.014 0.000 1.139 600 S HN 0.169 nan 8.310 nan 0.000 0.472 608 E N 2.717 122.950 120.200 0.055 0.000 2.106 608 E HA -0.123 4.227 4.350 0.000 0.000 0.192 608 E C 0.842 177.516 176.600 0.124 0.000 0.984 608 E CA 0.876 57.319 56.400 0.072 0.000 0.806 608 E CB 0.184 29.904 29.700 0.033 0.000 0.750 608 E HN 0.331 nan 8.360 nan 0.000 0.458 609 N N 0.723 119.476 118.700 0.088 0.000 2.309 609 N HA -0.163 4.577 4.740 0.000 0.000 0.182 609 N C 1.628 177.195 175.510 0.095 0.000 1.018 609 N CA 0.979 54.079 53.050 0.084 0.000 0.876 609 N CB -0.081 38.439 38.487 0.054 0.000 0.972 609 N HN 0.382 nan 8.380 nan 0.000 0.434 610 E N 0.265 120.527 120.200 0.104 0.000 2.047 610 E HA -0.132 4.218 4.350 0.000 0.000 0.191 610 E C 1.710 178.381 176.600 0.118 0.000 0.987 610 E CA 0.566 57.022 56.400 0.093 0.000 0.799 610 E CB -0.073 29.679 29.700 0.086 0.000 0.752 610 E HN 0.195 nan 8.360 nan 0.000 0.449 611 F N 1.365 121.338 119.950 0.039 0.000 2.069 611 F HA -0.209 4.318 4.527 0.000 0.000 0.298 611 F C 1.982 177.836 175.800 0.089 0.000 1.113 611 F CA 1.617 59.652 58.000 0.058 0.000 1.214 611 F CB -0.177 38.845 39.000 0.037 0.000 0.978 611 F HN 0.005 nan 8.300 nan 0.000 0.474 612 I N 0.192 120.905 120.570 0.237 0.000 2.248 612 I HA -0.338 3.832 4.170 0.000 0.000 0.248 612 I C 1.978 178.111 176.117 0.027 0.000 1.107 612 I CA 1.564 62.946 61.300 0.136 0.000 1.373 612 I CB -0.621 37.462 38.000 0.139 0.000 1.055 612 I HN 0.207 nan 8.210 nan 0.000 0.418 613 D N 0.991 121.406 120.400 0.025 0.000 2.103 613 D HA -0.090 4.550 4.640 0.000 0.000 0.199 613 D C 2.321 178.610 176.300 -0.020 0.000 0.978 613 D CA 1.527 55.532 54.000 0.009 0.000 0.829 613 D CB -0.139 40.673 40.800 0.021 0.000 0.981 613 D HN 0.325 nan 8.370 nan 0.000 0.464 614 A N 1.352 124.147 122.820 -0.041 0.000 1.883 614 A HA -0.211 4.109 4.320 0.000 0.000 0.217 614 A C 2.418 179.972 177.584 -0.049 0.000 1.186 614 A CA 2.739 54.758 52.037 -0.031 0.000 0.624 614 A CB -0.690 18.286 19.000 -0.041 0.000 0.822 614 A HN 0.346 nan 8.150 nan 0.000 0.444 615 S N -0.212 115.397 115.700 -0.152 0.000 2.345 615 S HA -0.215 4.255 4.470 0.000 0.000 0.220 615 S C 2.062 176.573 174.600 -0.149 0.000 1.031 615 S CA 1.211 59.287 58.200 -0.207 0.000 0.996 615 S CB -0.612 62.458 63.200 -0.216 0.000 0.882 615 S HN 0.607 nan 8.310 nan 0.000 0.445 616 R N 0.547 121.009 120.500 -0.064 0.000 2.117 616 R HA -0.095 4.245 4.340 0.000 0.000 0.243 616 R C 2.295 178.612 176.300 0.027 0.000 1.143 616 R CA 1.438 57.539 56.100 0.002 0.000 0.968 616 R CB -0.559 29.752 30.300 0.018 0.000 0.863 616 R HN 0.454 nan 8.270 nan 0.000 0.444 617 L N 0.511 121.721 121.223 -0.022 0.000 2.079 617 L HA -0.148 4.192 4.340 0.000 0.000 0.210 617 L C 2.143 178.974 176.870 -0.065 0.000 1.081 617 L CA 1.405 56.228 54.840 -0.029 0.000 0.752 617 L CB -0.331 41.712 42.059 -0.027 0.000 0.896 617 L HN -0.009 nan 8.230 nan 0.000 0.433 618 V N -1.153 118.681 119.914 -0.133 0.000 2.343 618 V HA -0.342 3.778 4.120 0.000 0.000 0.247 618 V C 2.253 178.284 176.094 -0.105 0.000 1.051 618 V CA 2.077 64.260 62.300 -0.195 0.000 1.036 618 V CB -0.928 30.622 31.823 -0.454 0.000 0.654 618 V HN 0.626 nan 8.190 nan 0.000 0.451 619 Y N 1.408 121.607 120.300 -0.169 0.000 2.181 619 Y HA -0.215 4.335 4.550 0.000 0.000 0.288 619 Y C 2.317 178.162 175.900 -0.091 0.000 1.146 619 Y CA 1.886 59.913 58.100 -0.121 0.000 1.164 619 Y CB -0.380 38.022 38.460 -0.097 0.000 0.982 619 Y HN 0.328 nan 8.280 nan 0.000 0.515 620 D N -0.297 120.011 120.400 -0.154 0.000 2.144 620 D HA -0.133 4.507 4.640 0.000 0.000 0.199 620 D C 2.347 178.516 176.300 -0.218 0.000 0.984 620 D CA 1.501 55.370 54.000 -0.218 0.000 0.834 620 D CB -0.804 39.955 40.800 -0.068 0.000 0.955 620 D HN 0.540 nan 8.370 nan 0.000 0.465 621 G N 0.893 109.597 108.800 -0.160 0.000 2.422 621 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 621 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 621 G C 1.608 176.411 174.900 -0.161 0.000 1.140 621 G CA 0.115 45.136 45.100 -0.132 0.000 0.775 621 G HN 0.180 nan 8.290 nan 0.000 0.545 622 I N 0.771 121.213 120.570 -0.213 0.000 2.286 622 I HA -0.055 4.115 4.170 0.000 0.000 0.245 622 I C 2.643 178.606 176.117 -0.257 0.000 1.104 622 I CA 1.048 62.218 61.300 -0.216 0.000 1.397 622 I CB -0.834 37.035 38.000 -0.219 0.000 1.072 622 I HN 0.241 nan 8.210 nan 0.000 0.417 623 R N 1.124 121.390 120.500 -0.390 0.000 2.092 623 R HA -0.173 4.167 4.340 0.000 0.000 0.231 623 R C 1.762 177.941 176.300 -0.202 0.000 1.119 623 R CA 1.706 57.597 56.100 -0.348 0.000 0.970 623 R CB -0.063 29.933 30.300 -0.506 0.000 0.864 623 R HN 0.224 nan 8.270 nan 0.000 0.440 624 D N 0.564 120.856 120.400 -0.180 0.000 2.144 624 D HA -0.123 4.517 4.640 0.000 0.000 0.200 624 D C 1.916 178.158 176.300 -0.097 0.000 0.978 624 D CA 1.249 55.179 54.000 -0.117 0.000 0.833 624 D CB -0.072 40.667 40.800 -0.101 0.000 0.961 624 D HN 0.343 nan 8.370 nan 0.000 0.470 625 I N 0.463 120.970 120.570 -0.104 0.000 2.202 625 I HA -0.228 3.942 4.170 0.000 0.000 0.242 625 I C 2.639 178.717 176.117 -0.065 0.000 1.091 625 I CA 0.819 62.072 61.300 -0.080 0.000 1.368 625 I CB -0.210 37.747 38.000 -0.071 0.000 1.058 625 I HN -0.070 nan 8.210 nan 0.000 0.410 626 R N 1.611 122.063 120.500 -0.079 0.000 2.080 626 R HA -0.219 4.121 4.340 0.000 0.000 0.236 626 R C 2.341 178.623 176.300 -0.029 0.000 1.137 626 R CA 1.834 57.903 56.100 -0.051 0.000 0.943 626 R CB -0.118 30.137 30.300 -0.075 0.000 0.846 626 R HN 0.254 nan 8.270 nan 0.000 0.431 627 K N -0.187 120.185 120.400 -0.046 0.000 2.044 627 K HA -0.169 4.151 4.320 0.000 0.000 0.210 627 K C 2.123 178.720 176.600 -0.006 0.000 1.049 627 K CA 1.587 57.858 56.287 -0.025 0.000 0.927 627 K CB -0.243 32.234 32.500 -0.039 0.000 0.713 627 K HN 0.283 nan 8.250 nan 0.000 0.443 628 A N 0.987 123.790 122.820 -0.029 0.000 1.940 628 A HA -0.134 4.186 4.320 0.000 0.000 0.219 628 A C 2.305 179.885 177.584 -0.008 0.000 1.176 628 A CA 1.516 53.531 52.037 -0.037 0.000 0.631 628 A CB -0.585 18.362 19.000 -0.088 0.000 0.814 628 A HN 0.107 nan 8.150 nan 0.000 0.446 629 V N 0.025 119.943 119.914 0.007 0.000 2.970 629 V HA -0.042 4.078 4.120 0.000 0.000 0.260 629 V C 1.400 177.618 176.094 0.208 0.000 1.100 629 V CA 0.665 63.023 62.300 0.097 0.000 1.122 629 V CB -0.807 31.064 31.823 0.079 0.000 0.721 629 V HN 0.414 nan 8.190 nan 0.000 0.483 630 L N 0.000 121.295 121.223 0.120 0.000 2.949 630 L HA 0.000 4.340 4.340 0.000 0.000 0.249 630 L CA 0.000 54.891 54.840 0.086 0.000 0.813 630 L CB 0.000 42.084 42.059 0.042 0.000 0.961 630 L HN 0.000 nan 8.230 nan 0.000 0.502