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 3kua_1_A DATA FIRST_RESID 352 DATA SEQUENCE SSGLVPRGSH MTRRTIFELR KARDRAHILE GLALALANID EIIELIKNAP DATA SEQUENCE TPAEAKEGLI SRGWDLGNVA SMLERAGTDA ARPDWLEPEF GIREGKYFLT DATA SEQUENCE EQQAQAILEL RLHRLTGLEH EKILDEYKAL LDEIAELMHI LAS 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 352 S HA 0.000 nan 4.470 nan 0.000 0.327 352 S C 0.000 174.601 174.600 0.001 0.000 1.055 352 S CA 0.000 58.203 58.200 0.004 0.000 1.107 352 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 353 S N 0.707 116.410 115.700 0.004 0.000 2.539 353 S HA 0.441 4.911 4.470 0.000 0.000 0.221 353 S C 1.123 175.730 174.600 0.011 0.000 0.987 353 S CA 1.083 59.285 58.200 0.004 0.000 0.929 353 S CB -0.105 63.095 63.200 -0.000 0.000 0.832 353 S HN 1.837 nan 8.310 nan 0.000 0.492 354 G N 1.929 110.738 108.800 0.016 0.000 2.366 354 G HA2 -0.221 3.739 3.960 0.000 0.000 0.299 354 G HA3 -0.221 3.739 3.960 0.000 0.000 0.299 354 G C 0.493 175.408 174.900 0.025 0.000 1.020 354 G CA 0.625 45.736 45.100 0.019 0.000 1.026 354 G HN 0.559 nan 8.290 nan 0.000 0.512 355 L N -1.329 119.911 121.223 0.029 0.000 2.291 355 L HA 0.199 4.540 4.340 0.000 0.000 0.214 355 L C 1.466 178.365 176.870 0.048 0.000 1.120 355 L CA 1.070 55.931 54.840 0.036 0.000 0.799 355 L CB 0.121 42.202 42.059 0.036 0.000 0.925 355 L HN 0.429 nan 8.230 nan 0.000 0.446 356 V N -0.010 119.933 119.914 0.048 0.000 2.531 356 V HA 0.471 4.591 4.120 0.000 0.000 0.301 356 V C -2.357 173.761 176.094 0.041 0.000 1.034 356 V CA -1.974 60.360 62.300 0.057 0.000 0.865 356 V CB 1.647 33.512 31.823 0.070 0.000 0.995 356 V HN -0.076 nan 8.190 nan 0.000 0.424 357 P HA 0.228 nan 4.420 nan 0.000 0.260 357 P C 0.210 177.521 177.300 0.018 0.000 1.185 357 P CA 0.599 63.714 63.100 0.024 0.000 0.763 357 P CB 0.035 31.747 31.700 0.020 0.000 0.776 358 R N 2.405 122.913 120.500 0.013 0.000 2.494 358 R HA 0.335 4.675 4.340 0.000 0.000 0.291 358 R C 1.291 177.591 176.300 -0.000 0.000 0.953 358 R CA 0.783 56.887 56.100 0.006 0.000 1.098 358 R CB -1.163 29.139 30.300 0.003 0.000 0.911 358 R HN 0.849 nan 8.270 nan 0.000 0.407 359 G N -0.884 107.911 108.800 -0.007 0.000 3.812 359 G HA2 0.429 4.389 3.960 0.000 0.000 0.149 359 G HA3 0.429 4.389 3.960 0.000 0.000 0.149 359 G C 0.043 174.919 174.900 -0.039 0.000 1.225 359 G CA 0.969 46.059 45.100 -0.015 0.000 0.812 359 G HN 2.346 nan 8.290 nan 0.000 0.753 360 S N -0.081 115.587 115.700 -0.053 0.000 2.871 360 S HA 0.019 4.489 4.470 0.000 0.000 0.854 360 S C -0.083 174.462 174.600 -0.091 0.000 0.894 360 S CA 0.286 58.401 58.200 -0.142 0.000 1.455 360 S CB -1.344 61.720 63.200 -0.226 0.000 1.043 360 S HN 1.702 nan 8.310 nan 0.000 0.226 361 H N 1.672 120.737 119.070 -0.008 0.000 2.756 361 H HA -0.130 4.426 4.556 0.000 0.000 0.315 361 H C 1.153 176.481 175.328 -0.001 0.000 1.210 361 H CA 1.200 57.244 56.048 -0.007 0.000 1.150 361 H CB -1.675 28.077 29.762 -0.017 0.000 1.463 361 H HN 0.669 nan 8.280 nan 0.000 0.427 362 M N -1.059 118.588 119.600 0.079 0.000 2.254 362 M HA -0.100 4.380 4.480 0.000 0.000 0.265 362 M C 2.021 178.363 176.300 0.070 0.000 1.066 362 M CA 1.417 56.754 55.300 0.061 0.000 1.123 362 M CB -0.096 32.524 32.600 0.033 0.000 1.388 362 M HN 0.237 nan 8.290 nan 0.000 0.425 363 T N 0.513 115.109 114.554 0.070 0.000 2.777 363 T HA -0.128 4.222 4.350 0.000 0.000 0.266 363 T C 2.200 176.946 174.700 0.075 0.000 1.040 363 T CA 2.025 64.163 62.100 0.064 0.000 1.141 363 T CB -0.326 68.573 68.868 0.052 0.000 0.868 363 T HN 0.570 nan 8.240 nan 0.000 0.444 364 R N 1.139 121.689 120.500 0.083 0.000 2.115 364 R HA 0.092 4.432 4.340 0.000 0.000 0.230 364 R C 2.474 178.834 176.300 0.101 0.000 1.111 364 R CA 1.991 58.135 56.100 0.073 0.000 0.976 364 R CB -1.586 28.727 30.300 0.022 0.000 0.870 364 R HN 0.573 nan 8.270 nan 0.000 0.445 365 R N 0.164 120.720 120.500 0.093 0.000 2.153 365 R HA -0.005 4.335 4.340 0.000 0.000 0.218 365 R C 2.599 179.003 176.300 0.173 0.000 1.072 365 R CA 1.802 57.964 56.100 0.103 0.000 0.990 365 R CB -1.546 28.780 30.300 0.044 0.000 0.889 365 R HN 0.592 nan 8.270 nan 0.000 0.452 366 T N 0.850 115.479 114.554 0.124 0.000 2.777 366 T HA -0.028 4.322 4.350 0.000 0.000 0.266 366 T C 2.006 176.776 174.700 0.117 0.000 1.040 366 T CA 1.391 63.558 62.100 0.112 0.000 1.141 366 T CB -0.230 68.684 68.868 0.076 0.000 0.868 366 T HN 0.370 nan 8.240 nan 0.000 0.444 367 I N 0.464 121.104 120.570 0.118 0.000 2.226 367 I HA -0.102 4.068 4.170 0.000 0.000 0.245 367 I C 2.049 178.242 176.117 0.126 0.000 1.100 367 I CA 1.183 62.544 61.300 0.101 0.000 1.374 367 I CB -0.322 37.730 38.000 0.087 0.000 1.057 367 I HN 0.169 nan 8.210 nan 0.000 0.413 368 F N 1.759 121.726 119.950 0.028 0.000 2.095 368 F HA -0.284 4.243 4.527 0.000 0.000 0.298 368 F C 2.503 178.324 175.800 0.035 0.000 1.104 368 F CA 1.755 59.774 58.000 0.031 0.000 1.232 368 F CB -0.150 38.865 39.000 0.026 0.000 0.987 368 F HN -0.001 nan 8.300 nan 0.000 0.475 369 E N 0.476 120.792 120.200 0.193 0.000 2.110 369 E HA -0.206 4.144 4.350 0.000 0.000 0.193 369 E C 2.164 178.743 176.600 -0.035 0.000 0.988 369 E CA 1.204 57.632 56.400 0.047 0.000 0.804 369 E CB -0.764 29.020 29.700 0.140 0.000 0.745 369 E HN 0.477 nan 8.360 nan 0.000 0.458 370 L N 1.222 122.445 121.223 -0.001 0.000 2.056 370 L HA -0.130 4.210 4.340 0.000 0.000 0.207 370 L C 2.141 178.987 176.870 -0.040 0.000 1.078 370 L CA 1.701 56.535 54.840 -0.009 0.000 0.749 370 L CB -0.199 41.868 42.059 0.012 0.000 0.901 370 L HN -0.081 nan 8.230 nan 0.000 0.433 371 R N -1.043 119.417 120.500 -0.066 0.000 2.115 371 R HA -0.091 4.249 4.340 0.000 0.000 0.226 371 R C 2.267 178.509 176.300 -0.096 0.000 1.100 371 R CA 1.197 57.259 56.100 -0.064 0.000 0.980 371 R CB -0.341 29.935 30.300 -0.040 0.000 0.875 371 R HN 0.189 nan 8.270 nan 0.000 0.445 372 K N 0.438 120.709 120.400 -0.215 0.000 2.057 372 K HA 0.034 4.354 4.320 0.000 0.000 0.206 372 K C 2.212 178.770 176.600 -0.070 0.000 1.050 372 K CA 1.062 57.233 56.287 -0.193 0.000 0.935 372 K CB -0.506 31.792 32.500 -0.337 0.000 0.715 372 K HN 0.388 nan 8.250 nan 0.000 0.439 373 A N 1.244 124.031 122.820 -0.056 0.000 1.933 373 A HA -0.155 4.165 4.320 0.000 0.000 0.218 373 A C 2.268 179.862 177.584 0.018 0.000 1.175 373 A CA 1.666 53.698 52.037 -0.009 0.000 0.628 373 A CB -0.443 18.552 19.000 -0.007 0.000 0.814 373 A HN 0.405 nan 8.150 nan 0.000 0.444 374 R N -0.412 120.092 120.500 0.007 0.000 2.075 374 R HA -0.096 4.244 4.340 0.000 0.000 0.232 374 R C 1.637 177.975 176.300 0.063 0.000 1.126 374 R CA 1.386 57.494 56.100 0.013 0.000 0.963 374 R CB -0.363 29.909 30.300 -0.046 0.000 0.858 374 R HN 0.451 nan 8.270 nan 0.000 0.435 375 D N 0.164 120.621 120.400 0.096 0.000 2.104 375 D HA -0.175 4.465 4.640 0.000 0.000 0.194 375 D C 1.855 178.265 176.300 0.183 0.000 0.994 375 D CA 1.138 55.257 54.000 0.199 0.000 0.830 375 D CB -0.185 40.730 40.800 0.190 0.000 0.959 375 D HN 0.119 nan 8.370 nan 0.000 0.452 376 R N 0.313 120.878 120.500 0.109 0.000 2.096 376 R HA -0.045 4.296 4.340 0.000 0.000 0.235 376 R C 2.022 178.391 176.300 0.115 0.000 1.127 376 R CA 1.240 57.395 56.100 0.093 0.000 0.968 376 R CB -0.067 30.267 30.300 0.057 0.000 0.861 376 R HN 0.111 nan 8.270 nan 0.000 0.440 377 A N -0.502 122.399 122.820 0.135 0.000 2.014 377 A HA -0.176 4.144 4.320 0.000 0.000 0.218 377 A C 1.800 179.505 177.584 0.202 0.000 1.163 377 A CA 1.478 53.633 52.037 0.195 0.000 0.652 377 A CB -0.619 18.484 19.000 0.172 0.000 0.808 377 A HN 0.541 nan 8.150 nan 0.000 0.449 378 H N 0.128 119.250 119.070 0.086 0.000 2.353 378 H HA -0.099 4.457 4.556 0.000 0.000 0.300 378 H C 1.701 177.055 175.328 0.044 0.000 1.090 378 H CA 2.061 58.149 56.048 0.066 0.000 1.327 378 H CB -0.048 29.742 29.762 0.046 0.000 1.383 378 H HN 0.327 nan 8.280 nan 0.000 0.508 379 I N 0.282 120.831 120.570 -0.034 0.000 2.202 379 I HA -0.216 3.954 4.170 0.000 0.000 0.242 379 I C 2.492 178.512 176.117 -0.162 0.000 1.091 379 I CA 0.997 62.227 61.300 -0.115 0.000 1.368 379 I CB -1.158 36.838 38.000 -0.006 0.000 1.058 379 I HN 0.353 nan 8.210 nan 0.000 0.410 380 L N 0.373 121.541 121.223 -0.091 0.000 2.127 380 L HA -0.223 4.117 4.340 0.000 0.000 0.211 380 L C 2.547 179.185 176.870 -0.386 0.000 1.089 380 L CA 1.260 56.025 54.840 -0.126 0.000 0.757 380 L CB -0.460 41.630 42.059 0.051 0.000 0.899 380 L HN 0.329 nan 8.230 nan 0.000 0.434 381 E N 0.073 119.987 120.200 -0.477 0.000 2.077 381 E HA -0.184 4.166 4.350 0.000 0.000 0.193 381 E C 2.193 178.433 176.600 -0.601 0.000 0.989 381 E CA 1.126 57.064 56.400 -0.770 0.000 0.800 381 E CB -0.154 29.328 29.700 -0.363 0.000 0.746 381 E HN 0.452 nan 8.360 nan 0.000 0.452 382 G N 1.315 109.844 108.800 -0.451 0.000 2.459 382 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 382 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 382 G C 1.566 176.239 174.900 -0.379 0.000 1.183 382 G CA 1.011 45.874 45.100 -0.395 0.000 0.776 382 G HN 0.213 nan 8.290 nan 0.000 0.552 383 L N 0.739 121.770 121.223 -0.321 0.000 2.046 383 L HA -0.068 4.272 4.340 0.000 0.000 0.208 383 L C 3.429 180.117 176.870 -0.304 0.000 1.077 383 L CA 1.105 55.777 54.840 -0.279 0.000 0.747 383 L CB -0.616 41.323 42.059 -0.200 0.000 0.896 383 L HN 0.298 nan 8.230 nan 0.000 0.432 384 A N 0.241 122.857 122.820 -0.341 0.000 1.908 384 A HA -0.208 4.112 4.320 0.000 0.000 0.218 384 A C 2.302 179.710 177.584 -0.292 0.000 1.181 384 A CA 1.608 53.470 52.037 -0.292 0.000 0.627 384 A CB -0.751 18.011 19.000 -0.396 0.000 0.818 384 A HN 0.370 nan 8.150 nan 0.000 0.445 385 L N -0.337 120.645 121.223 -0.401 0.000 2.046 385 L HA -0.124 4.216 4.340 0.000 0.000 0.208 385 L C 2.558 179.214 176.870 -0.356 0.000 1.077 385 L CA 2.583 57.189 54.840 -0.389 0.000 0.747 385 L CB -1.397 40.306 42.059 -0.593 0.000 0.896 385 L HN 0.395 nan 8.230 nan 0.000 0.432 386 A N -0.004 122.570 122.820 -0.411 0.000 1.898 386 A HA -0.154 4.166 4.320 0.000 0.000 0.216 386 A C 2.252 179.632 177.584 -0.339 0.000 1.181 386 A CA 1.448 53.225 52.037 -0.433 0.000 0.620 386 A CB -0.672 18.081 19.000 -0.411 0.000 0.819 386 A HN 0.509 nan 8.150 nan 0.000 0.442 387 L N -0.818 120.199 121.223 -0.343 0.000 2.362 387 L HA -0.093 4.247 4.340 0.000 0.000 0.219 387 L C 2.688 179.386 176.870 -0.287 0.000 1.134 387 L CA 0.707 55.286 54.840 -0.434 0.000 0.807 387 L CB -0.223 41.379 42.059 -0.762 0.000 0.927 387 L HN 0.428 nan 8.230 nan 0.000 0.447 388 A N -1.012 121.713 122.820 -0.159 0.000 2.169 388 A HA 0.024 4.344 4.320 0.000 0.000 0.212 388 A C 1.231 178.798 177.584 -0.029 0.000 1.153 388 A CA 0.571 52.588 52.037 -0.033 0.000 0.756 388 A CB -0.084 18.902 19.000 -0.023 0.000 0.813 388 A HN 0.387 nan 8.150 nan 0.000 0.471 389 N N -0.429 118.221 118.700 -0.083 0.000 2.497 389 N HA 0.139 4.879 4.740 0.000 0.000 0.284 389 N C 0.443 175.919 175.510 -0.057 0.000 1.459 389 N CA -0.078 52.958 53.050 -0.024 0.000 0.899 389 N CB 0.824 39.328 38.487 0.029 0.000 1.316 389 N HN 0.333 nan 8.380 nan 0.000 0.500 390 I N 1.068 121.592 120.570 -0.077 0.000 2.439 390 I HA -0.153 4.017 4.170 0.000 0.000 0.251 390 I C 1.477 177.563 176.117 -0.051 0.000 1.139 390 I CA 1.517 62.754 61.300 -0.105 0.000 1.438 390 I CB 0.193 38.116 38.000 -0.128 0.000 1.085 390 I HN -0.007 nan 8.210 nan 0.000 0.427 391 D N 0.282 120.676 120.400 -0.010 0.000 2.084 391 D HA -0.248 4.392 4.640 0.000 0.000 0.194 391 D C 2.064 178.388 176.300 0.040 0.000 0.990 391 D CA 1.558 55.565 54.000 0.012 0.000 0.826 391 D CB -0.302 40.511 40.800 0.021 0.000 0.971 391 D HN 0.501 nan 8.370 nan 0.000 0.453 392 E N 0.113 120.365 120.200 0.086 0.000 2.150 392 E HA -0.131 4.219 4.350 0.000 0.000 0.193 392 E C 2.145 178.874 176.600 0.216 0.000 0.985 392 E CA 0.453 56.953 56.400 0.166 0.000 0.814 392 E CB 0.082 29.927 29.700 0.243 0.000 0.752 392 E HN 0.133 nan 8.360 nan 0.000 0.466 393 I N 0.990 121.611 120.570 0.084 0.000 2.179 393 I HA -0.265 3.905 4.170 0.000 0.000 0.242 393 I C 2.396 178.496 176.117 -0.028 0.000 1.088 393 I CA 1.187 62.435 61.300 -0.087 0.000 1.357 393 I CB -0.593 37.213 38.000 -0.324 0.000 1.051 393 I HN 0.270 nan 8.210 nan 0.000 0.409 394 I N 0.534 121.087 120.570 -0.029 0.000 2.315 394 I HA -0.244 3.926 4.170 0.000 0.000 0.248 394 I C 2.496 178.619 176.117 0.009 0.000 1.117 394 I CA 1.048 62.335 61.300 -0.023 0.000 1.404 394 I CB -0.296 37.685 38.000 -0.032 0.000 1.071 394 I HN 0.236 nan 8.210 nan 0.000 0.419 395 E N 0.767 120.987 120.200 0.032 0.000 2.058 395 E HA -0.287 4.063 4.350 0.000 0.000 0.194 395 E C 2.273 178.905 176.600 0.054 0.000 0.997 395 E CA 1.425 57.849 56.400 0.041 0.000 0.801 395 E CB -0.302 29.426 29.700 0.047 0.000 0.746 395 E HN 0.467 nan 8.360 nan 0.000 0.450 396 L N 1.046 122.325 121.223 0.093 0.000 2.043 396 L HA -0.226 4.114 4.340 0.000 0.000 0.212 396 L C 2.300 179.210 176.870 0.067 0.000 1.075 396 L CA 1.365 56.270 54.840 0.109 0.000 0.752 396 L CB -0.134 42.057 42.059 0.220 0.000 0.891 396 L HN 0.107 nan 8.230 nan 0.000 0.432 397 I N -0.453 120.142 120.570 0.041 0.000 2.286 397 I HA -0.282 3.888 4.170 0.000 0.000 0.245 397 I C 2.447 178.572 176.117 0.013 0.000 1.104 397 I CA 1.239 62.549 61.300 0.017 0.000 1.397 397 I CB -0.340 37.654 38.000 -0.010 0.000 1.072 397 I HN 0.191 nan 8.210 nan 0.000 0.417 398 K N 0.712 121.118 120.400 0.010 0.000 2.160 398 K HA -0.165 4.155 4.320 0.000 0.000 0.206 398 K C 1.431 178.039 176.600 0.013 0.000 1.047 398 K CA 1.255 57.547 56.287 0.008 0.000 0.930 398 K CB -0.216 32.288 32.500 0.007 0.000 0.720 398 K HN 0.298 nan 8.250 nan 0.000 0.450 399 N N -0.010 118.702 118.700 0.021 0.000 2.336 399 N HA 0.049 4.789 4.740 0.000 0.000 0.189 399 N C -0.291 175.232 175.510 0.022 0.000 1.113 399 N CA 0.180 53.243 53.050 0.021 0.000 0.858 399 N CB 0.525 39.027 38.487 0.026 0.000 0.970 399 N HN 0.095 nan 8.380 nan 0.000 0.471 400 A N 0.964 123.798 122.820 0.023 0.000 2.306 400 A HA 0.519 4.839 4.320 0.000 0.000 0.314 400 A C -1.383 176.210 177.584 0.015 0.000 1.164 400 A CA -1.134 50.917 52.037 0.022 0.000 0.822 400 A CB 0.900 19.916 19.000 0.027 0.000 1.130 400 A HN -0.074 nan 8.150 nan 0.000 0.496 401 P HA 0.025 nan 4.420 nan 0.000 0.220 401 P C 0.478 177.782 177.300 0.008 0.000 1.152 401 P CA 1.676 64.782 63.100 0.010 0.000 0.812 401 P CB 0.142 31.849 31.700 0.010 0.000 0.792 402 T N -7.280 107.280 114.554 0.010 0.000 2.864 402 T HA 0.413 4.763 4.350 0.000 0.000 0.299 402 T C -2.539 172.166 174.700 0.008 0.000 1.166 402 T CA -2.082 60.022 62.100 0.007 0.000 1.007 402 T CB 1.641 70.514 68.868 0.008 0.000 1.219 402 T HN -0.358 nan 8.240 nan 0.000 0.506 403 P HA 0.031 nan 4.420 nan 0.000 0.217 403 P C 1.642 178.947 177.300 0.009 0.000 1.150 403 P CA 1.493 64.594 63.100 0.002 0.000 0.832 403 P CB -0.236 31.461 31.700 -0.004 0.000 0.787 404 A N 0.021 122.847 122.820 0.011 0.000 1.898 404 A HA -0.205 4.115 4.320 0.000 0.000 0.216 404 A C 2.129 179.728 177.584 0.026 0.000 1.181 404 A CA 1.464 53.511 52.037 0.017 0.000 0.620 404 A CB -1.064 17.945 19.000 0.015 0.000 0.819 404 A HN 0.168 nan 8.150 nan 0.000 0.442 405 E N -0.267 119.948 120.200 0.025 0.000 2.150 405 E HA -0.070 4.280 4.350 0.000 0.000 0.193 405 E C 2.273 178.897 176.600 0.041 0.000 0.985 405 E CA 0.755 57.175 56.400 0.032 0.000 0.814 405 E CB -0.232 29.484 29.700 0.027 0.000 0.752 405 E HN 0.621 nan 8.360 nan 0.000 0.466 406 A N 1.948 124.788 122.820 0.034 0.000 1.898 406 A HA -0.226 4.094 4.320 0.000 0.000 0.216 406 A C 2.084 179.700 177.584 0.052 0.000 1.181 406 A CA 1.714 53.776 52.037 0.041 0.000 0.620 406 A CB -0.355 18.658 19.000 0.022 0.000 0.819 406 A HN 0.091 nan 8.150 nan 0.000 0.442 407 K N -0.230 120.194 120.400 0.041 0.000 2.057 407 K HA -0.235 4.086 4.320 0.000 0.000 0.207 407 K C 1.976 178.624 176.600 0.080 0.000 1.049 407 K CA 1.852 58.168 56.287 0.048 0.000 0.931 407 K CB -0.155 32.365 32.500 0.033 0.000 0.714 407 K HN 0.339 nan 8.250 nan 0.000 0.440 408 E N 0.166 120.411 120.200 0.075 0.000 2.058 408 E HA -0.131 4.220 4.350 0.000 0.000 0.194 408 E C 1.865 178.532 176.600 0.110 0.000 0.997 408 E CA 2.033 58.486 56.400 0.089 0.000 0.801 408 E CB -0.846 28.894 29.700 0.067 0.000 0.746 408 E HN 0.441 nan 8.360 nan 0.000 0.450 409 G N 0.615 109.478 108.800 0.105 0.000 2.418 409 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 409 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 409 G C 1.680 176.703 174.900 0.204 0.000 1.158 409 G CA 0.952 46.127 45.100 0.125 0.000 0.771 409 G HN 0.319 nan 8.290 nan 0.000 0.545 410 L N 0.756 122.112 121.223 0.222 0.000 2.042 410 L HA -0.071 4.269 4.340 0.000 0.000 0.210 410 L C 2.775 179.889 176.870 0.407 0.000 1.076 410 L CA 1.384 56.420 54.840 0.327 0.000 0.749 410 L CB -0.360 41.776 42.059 0.128 0.000 0.893 410 L HN 0.479 nan 8.230 nan 0.000 0.432 411 I N -3.779 116.961 120.570 0.284 0.000 3.419 411 I HA -0.001 4.169 4.170 0.000 0.000 0.286 411 I C 1.960 178.261 176.117 0.306 0.000 1.268 411 I CA 0.743 62.236 61.300 0.322 0.000 1.414 411 I CB -0.090 38.084 38.000 0.290 0.000 1.074 411 I HN 0.153 nan 8.210 nan 0.000 0.457 412 S N 1.764 117.598 115.700 0.223 0.000 2.614 412 S HA 0.269 4.739 4.470 0.000 0.000 0.230 412 S C 0.608 175.290 174.600 0.135 0.000 0.952 412 S CA -0.712 57.594 58.200 0.177 0.000 0.949 412 S CB -0.248 63.024 63.200 0.120 0.000 0.786 412 S HN 0.686 nan 8.310 nan 0.000 0.478 413 R N -0.256 120.282 120.500 0.064 0.000 2.752 413 R HA 0.569 4.909 4.340 0.000 0.000 0.271 413 R C -0.545 175.387 176.300 -0.612 0.000 1.026 413 R CA -0.216 55.795 56.100 -0.147 0.000 0.901 413 R CB 0.559 30.696 30.300 -0.271 0.000 1.243 413 R HN 0.121 nan 8.270 nan 0.000 0.463 414 G N 0.336 108.589 108.800 -0.913 0.000 2.448 414 G HA2 0.499 4.459 3.960 0.000 0.000 0.285 414 G HA3 0.499 4.459 3.960 0.000 0.000 0.285 414 G C -1.457 172.867 174.900 -0.960 0.000 1.176 414 G CA -0.660 43.625 45.100 -1.358 0.000 0.852 414 G HN 0.458 nan 8.290 nan 0.000 0.530 415 W N 0.079 121.193 121.300 -0.310 0.000 2.606 415 W HA 0.330 4.991 4.660 0.000 0.000 0.332 415 W C -0.276 176.204 176.519 -0.066 0.000 1.052 415 W CA -0.668 56.600 57.345 -0.129 0.000 1.223 415 W CB 1.411 30.822 29.460 -0.083 0.000 1.383 415 W HN 0.354 nan 8.180 nan 0.000 0.524 416 D N 2.462 122.947 120.400 0.142 0.000 2.472 416 D HA -0.022 4.618 4.640 0.000 0.000 0.237 416 D C 1.244 177.620 176.300 0.126 0.000 1.141 416 D CA 0.408 54.471 54.000 0.105 0.000 0.875 416 D CB 1.053 41.902 40.800 0.081 0.000 1.192 416 D HN 0.338 nan 8.370 nan 0.000 0.450 417 L N 1.600 122.881 121.223 0.097 0.000 2.217 417 L HA 0.015 4.355 4.340 0.000 0.000 0.211 417 L C 1.836 178.731 176.870 0.043 0.000 1.107 417 L CA 0.714 55.598 54.840 0.074 0.000 0.783 417 L CB -0.817 41.295 42.059 0.089 0.000 0.919 417 L HN 0.661 nan 8.230 nan 0.000 0.442 418 G N 2.024 110.853 108.800 0.049 0.000 2.594 418 G HA2 -0.452 3.508 3.960 0.000 0.000 0.297 418 G HA3 -0.452 3.508 3.960 0.000 0.000 0.297 418 G C 0.611 175.532 174.900 0.035 0.000 1.273 418 G CA 0.622 45.746 45.100 0.040 0.000 0.974 418 G HN 0.550 nan 8.290 nan 0.000 0.552 419 N N 0.660 119.381 118.700 0.035 0.000 2.571 419 N HA 0.025 4.765 4.740 0.000 0.000 0.189 419 N C 1.795 177.327 175.510 0.037 0.000 1.154 419 N CA 2.356 55.426 53.050 0.034 0.000 0.907 419 N CB -0.328 38.178 38.487 0.032 0.000 0.977 419 N HN 1.487 nan 8.380 nan 0.000 0.449 420 V N -4.387 115.547 119.914 0.033 0.000 3.621 420 V HA 0.534 4.654 4.120 0.000 0.000 0.285 420 V C 2.111 178.240 176.094 0.059 0.000 1.346 420 V CA 0.122 62.448 62.300 0.044 0.000 1.104 420 V CB -0.549 31.278 31.823 0.006 0.000 0.913 420 V HN 0.230 nan 8.190 nan 0.000 0.432 421 A N 2.449 125.301 122.820 0.053 0.000 1.892 421 A HA -0.220 4.100 4.320 0.000 0.000 0.218 421 A C 2.579 180.205 177.584 0.071 0.000 1.188 421 A CA 2.843 54.920 52.037 0.066 0.000 0.631 421 A CB -1.016 18.018 19.000 0.057 0.000 0.822 421 A HN 0.985 nan 8.150 nan 0.000 0.447 422 S N -0.652 115.084 115.700 0.059 0.000 2.383 422 S HA -0.154 4.316 4.470 0.000 0.000 0.227 422 S C 2.053 176.689 174.600 0.061 0.000 1.026 422 S CA 1.700 59.932 58.200 0.052 0.000 0.981 422 S CB -0.567 62.655 63.200 0.036 0.000 0.818 422 S HN 0.513 nan 8.310 nan 0.000 0.472 423 M N 0.295 119.943 119.600 0.080 0.000 2.099 423 M HA 0.026 4.506 4.480 0.000 0.000 0.262 423 M C 2.044 178.422 176.300 0.130 0.000 1.067 423 M CA 1.201 56.559 55.300 0.097 0.000 1.124 423 M CB -0.611 32.084 32.600 0.159 0.000 1.353 423 M HN 0.297 nan 8.290 nan 0.000 0.410 424 L N 0.440 121.758 121.223 0.158 0.000 2.127 424 L HA -0.183 4.157 4.340 0.000 0.000 0.211 424 L C 2.005 178.967 176.870 0.153 0.000 1.089 424 L CA 1.819 56.768 54.840 0.183 0.000 0.757 424 L CB -0.712 41.454 42.059 0.179 0.000 0.899 424 L HN 0.316 nan 8.230 nan 0.000 0.434 425 E N -1.286 118.982 120.200 0.115 0.000 2.478 425 E HA 0.003 4.354 4.350 0.000 0.000 0.194 425 E C 0.685 177.327 176.600 0.069 0.000 1.045 425 E CA -0.225 56.230 56.400 0.091 0.000 0.868 425 E CB 0.180 29.926 29.700 0.076 0.000 0.885 425 E HN 0.335 nan 8.360 nan 0.000 0.505 426 R N 0.479 121.017 120.500 0.063 0.000 2.623 426 R HA 0.079 4.419 4.340 0.000 0.000 0.271 426 R C 1.143 177.467 176.300 0.041 0.000 1.043 426 R CA 0.108 56.233 56.100 0.041 0.000 1.083 426 R CB 0.593 30.909 30.300 0.026 0.000 0.974 426 R HN 0.086 nan 8.270 nan 0.000 0.436 427 A N 3.020 125.858 122.820 0.030 0.000 1.972 427 A HA -0.109 4.211 4.320 0.000 0.000 0.219 427 A C 2.046 179.644 177.584 0.023 0.000 1.169 427 A CA 1.766 53.819 52.037 0.027 0.000 0.635 427 A CB -0.644 18.369 19.000 0.021 0.000 0.810 427 A HN 0.924 nan 8.150 nan 0.000 0.446 428 G N -1.299 107.511 108.800 0.017 0.000 2.443 428 G HA2 -0.081 3.879 3.960 0.000 0.000 0.219 428 G HA3 -0.081 3.879 3.960 0.000 0.000 0.219 428 G C 1.459 176.367 174.900 0.013 0.000 1.131 428 G CA 1.539 46.645 45.100 0.010 0.000 0.775 428 G HN 0.446 nan 8.290 nan 0.000 0.547 429 T N 0.515 115.086 114.554 0.029 0.000 2.896 429 T HA 0.083 4.434 4.350 0.000 0.000 0.263 429 T C 2.375 177.118 174.700 0.072 0.000 1.050 429 T CA 1.536 63.669 62.100 0.056 0.000 1.140 429 T CB -0.460 68.463 68.868 0.093 0.000 0.877 429 T HN 0.505 nan 8.240 nan 0.000 0.457 430 D N 1.374 121.810 120.400 0.060 0.000 2.117 430 D HA 0.089 4.729 4.640 0.000 0.000 0.197 430 D C 2.335 178.645 176.300 0.018 0.000 0.987 430 D CA 1.394 55.421 54.000 0.046 0.000 0.829 430 D CB -0.786 40.036 40.800 0.038 0.000 0.961 430 D HN 0.491 nan 8.370 nan 0.000 0.460 431 A N 0.025 122.853 122.820 0.013 0.000 2.070 431 A HA 0.374 4.694 4.320 0.000 0.000 0.220 431 A C 2.531 180.109 177.584 -0.010 0.000 1.159 431 A CA 2.021 54.058 52.037 -0.001 0.000 0.656 431 A CB -0.362 18.641 19.000 0.004 0.000 0.800 431 A HN 0.948 nan 8.150 nan 0.000 0.453 432 A N 0.064 122.885 122.820 0.002 0.000 2.218 432 A HA 0.153 4.473 4.320 0.000 0.000 0.209 432 A C 1.316 178.888 177.584 -0.020 0.000 1.168 432 A CA 0.070 52.105 52.037 -0.003 0.000 0.804 432 A CB -0.287 18.721 19.000 0.014 0.000 0.834 432 A HN 0.528 nan 8.150 nan 0.000 0.482 433 R N 0.714 121.193 120.500 -0.036 0.000 2.590 433 R HA 0.214 4.554 4.340 0.000 0.000 0.274 433 R C -3.157 172.984 176.300 -0.265 0.000 1.061 433 R CA -2.239 53.795 56.100 -0.111 0.000 1.081 433 R CB -1.212 29.031 30.300 -0.094 0.000 0.984 433 R HN -0.056 nan 8.270 nan 0.000 0.448 434 P HA -0.051 nan 4.420 nan 0.000 0.263 434 P C 0.037 176.909 177.300 -0.714 0.000 1.175 434 P CA 0.375 62.967 63.100 -0.847 0.000 0.761 434 P CB 0.411 30.916 31.700 -1.991 0.000 0.794 435 D N 2.932 123.068 120.400 -0.441 0.000 2.347 435 D HA -0.131 4.509 4.640 0.000 0.000 0.215 435 D C 1.139 177.364 176.300 -0.124 0.000 0.976 435 D CA 0.730 54.601 54.000 -0.215 0.000 0.884 435 D CB -0.686 40.064 40.800 -0.082 0.000 0.915 435 D HN 0.580 nan 8.370 nan 0.000 0.526 436 W N 0.075 121.352 121.300 -0.038 0.000 3.047 436 W HA 0.277 4.937 4.660 0.000 0.000 0.250 436 W C -0.139 176.361 176.519 -0.032 0.000 1.314 436 W CA -0.860 56.463 57.345 -0.035 0.000 1.540 436 W CB -0.547 28.884 29.460 -0.050 0.000 1.127 436 W HN -0.152 nan 8.180 nan 0.000 0.679 437 L N 3.241 124.352 121.223 -0.187 0.000 2.313 437 L HA 0.207 4.547 4.340 0.000 0.000 0.282 437 L C 0.244 177.176 176.870 0.103 0.000 1.092 437 L CA -0.208 54.578 54.840 -0.090 0.000 0.831 437 L CB 0.499 42.279 42.059 -0.465 0.000 1.159 437 L HN -0.172 nan 8.230 nan 0.000 0.442 438 E N 5.812 126.188 120.200 0.293 0.000 2.422 438 E HA 0.073 4.423 4.350 0.000 0.000 0.260 438 E C -1.603 175.071 176.600 0.124 0.000 1.108 438 E CA -0.614 55.916 56.400 0.217 0.000 0.943 438 E CB 0.296 30.139 29.700 0.238 0.000 0.961 438 E HN 0.482 nan 8.360 nan 0.000 0.443 439 P HA -0.094 nan 4.420 nan 0.000 0.223 439 P C 0.789 178.003 177.300 -0.145 0.000 1.151 439 P CA 1.370 64.440 63.100 -0.050 0.000 0.787 439 P CB 0.154 31.819 31.700 -0.059 0.000 0.788 440 E N -0.867 119.165 120.200 -0.280 0.000 2.409 440 E HA -0.092 4.258 4.350 0.000 0.000 0.198 440 E C 0.525 176.783 176.600 -0.571 0.000 1.024 440 E CA 0.686 56.783 56.400 -0.504 0.000 0.861 440 E CB -1.107 28.206 29.700 -0.645 0.000 0.788 440 E HN 0.214 nan 8.360 nan 0.000 0.521 441 F N -0.918 119.004 119.950 -0.047 0.000 2.440 441 F HA 0.596 5.123 4.527 0.000 0.000 0.328 441 F C 1.664 177.386 175.800 -0.130 0.000 1.070 441 F CA -0.330 57.657 58.000 -0.021 0.000 1.011 441 F CB 1.569 40.598 39.000 0.047 0.000 1.226 441 F HN 0.393 nan 8.300 nan 0.000 0.491 442 G N 1.089 109.787 108.800 -0.170 0.000 2.542 442 G HA2 -0.226 3.734 3.960 0.000 0.000 0.235 442 G HA3 -0.226 3.734 3.960 0.000 0.000 0.235 442 G C -0.697 173.995 174.900 -0.347 0.000 1.286 442 G CA -0.656 44.104 45.100 -0.567 0.000 0.904 442 G HN 0.686 nan 8.290 nan 0.000 0.577 443 I N 1.257 121.779 120.570 -0.080 0.000 2.416 443 I HA 0.478 4.648 4.170 0.000 0.000 0.288 443 I C 0.835 177.012 176.117 0.099 0.000 1.051 443 I CA 0.032 61.390 61.300 0.096 0.000 1.375 443 I CB 1.170 39.258 38.000 0.147 0.000 1.407 443 I HN 0.582 nan 8.210 nan 0.000 0.516 444 R N 6.253 126.870 120.500 0.194 0.000 2.502 444 R HA 0.234 4.574 4.340 0.000 0.000 0.298 444 R C -0.593 175.804 176.300 0.160 0.000 1.018 444 R CA -0.377 55.780 56.100 0.095 0.000 0.899 444 R CB 0.906 31.134 30.300 -0.120 0.000 1.181 444 R HN 0.709 nan 8.270 nan 0.000 0.444 445 E N 2.786 123.037 120.200 0.086 0.000 2.320 445 E HA -0.252 4.099 4.350 0.000 0.000 0.234 445 E C 0.437 177.097 176.600 0.100 0.000 1.183 445 E CA 0.812 57.259 56.400 0.078 0.000 0.713 445 E CB -1.111 28.629 29.700 0.067 0.000 1.226 445 E HN 1.181 nan 8.360 nan 0.000 0.382 446 G N -0.245 108.618 108.800 0.105 0.000 2.179 446 G HA2 -0.358 3.602 3.960 0.000 0.000 0.260 446 G HA3 -0.358 3.602 3.960 0.000 0.000 0.260 446 G C 0.172 175.144 174.900 0.119 0.000 0.977 446 G CA 0.955 46.114 45.100 0.100 0.000 0.641 446 G HN 0.277 nan 8.290 nan 0.000 0.533 447 K N -0.854 119.642 120.400 0.160 0.000 2.328 447 K HA 0.584 4.904 4.320 0.000 0.000 0.246 447 K C -1.224 175.489 176.600 0.189 0.000 0.955 447 K CA -1.010 55.348 56.287 0.119 0.000 0.817 447 K CB 2.164 34.652 32.500 -0.021 0.000 1.208 447 K HN 0.101 nan 8.250 nan 0.000 0.432 448 Y N 1.275 121.577 120.300 0.002 0.000 2.330 448 Y HA 0.344 4.894 4.550 0.000 0.000 0.336 448 Y C -1.165 174.730 175.900 -0.009 0.000 1.036 448 Y CA -0.541 57.624 58.100 0.108 0.000 1.125 448 Y CB 0.641 39.175 38.460 0.125 0.000 1.194 448 Y HN 0.384 nan 8.280 nan 0.000 0.469 449 F N 6.736 126.651 119.950 -0.058 0.000 2.402 449 F HA 0.428 4.955 4.527 0.000 0.000 0.355 449 F C -0.686 175.263 175.800 0.248 0.000 1.123 449 F CA -0.652 57.440 58.000 0.153 0.000 1.021 449 F CB 0.947 39.974 39.000 0.045 0.000 1.160 449 F HN 0.251 nan 8.300 nan 0.000 0.451 450 L N 2.743 124.280 121.223 0.524 0.000 2.399 450 L HA 0.466 4.806 4.340 0.000 0.000 0.266 450 L C 0.706 177.790 176.870 0.356 0.000 1.114 450 L CA -0.634 54.466 54.840 0.434 0.000 0.804 450 L CB 1.350 43.577 42.059 0.280 0.000 1.146 450 L HN 0.650 nan 8.230 nan 0.000 0.451 451 T N -2.090 112.528 114.554 0.107 0.000 2.847 451 T HA 0.295 4.645 4.350 0.000 0.000 0.279 451 T C 1.140 175.846 174.700 0.010 0.000 0.984 451 T CA -0.024 61.966 62.100 -0.182 0.000 0.988 451 T CB 1.235 69.968 68.868 -0.225 0.000 1.040 451 T HN 0.696 nan 8.240 nan 0.000 0.528 452 E N 0.071 120.266 120.200 -0.010 0.000 2.153 452 E HA -0.161 4.189 4.350 0.000 0.000 0.194 452 E C 2.062 178.671 176.600 0.015 0.000 0.988 452 E CA 1.657 58.073 56.400 0.028 0.000 0.811 452 E CB -1.097 28.617 29.700 0.024 0.000 0.746 452 E HN 0.814 nan 8.360 nan 0.000 0.466 453 Q N -0.069 119.744 119.800 0.023 0.000 2.083 453 Q HA -0.106 4.234 4.340 0.000 0.000 0.198 453 Q C 2.436 178.447 176.000 0.019 0.000 0.969 453 Q CA 1.860 57.684 55.803 0.036 0.000 0.838 453 Q CB -0.074 28.721 28.738 0.096 0.000 0.900 453 Q HN 0.865 nan 8.270 nan 0.000 0.436 454 Q N -0.289 119.518 119.800 0.012 0.000 2.172 454 Q HA 0.004 4.344 4.340 0.000 0.000 0.200 454 Q C 1.839 177.792 176.000 -0.078 0.000 0.964 454 Q CA 1.325 57.079 55.803 -0.082 0.000 0.855 454 Q CB -0.243 28.363 28.738 -0.219 0.000 0.918 454 Q HN 0.278 nan 8.270 nan 0.000 0.444 455 A N 1.016 123.816 122.820 -0.033 0.000 1.930 455 A HA -0.214 4.106 4.320 0.000 0.000 0.217 455 A C 2.112 179.669 177.584 -0.045 0.000 1.175 455 A CA 1.518 53.531 52.037 -0.039 0.000 0.627 455 A CB -0.481 18.530 19.000 0.019 0.000 0.815 455 A HN 0.417 nan 8.150 nan 0.000 0.443 456 Q N 0.068 119.851 119.800 -0.028 0.000 2.084 456 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 456 Q C 2.042 178.014 176.000 -0.047 0.000 0.978 456 Q CA 2.197 57.982 55.803 -0.030 0.000 0.844 456 Q CB -0.623 28.104 28.738 -0.019 0.000 0.898 456 Q HN 0.545 nan 8.270 nan 0.000 0.426 457 A N -0.064 122.722 122.820 -0.056 0.000 1.969 457 A HA -0.107 4.213 4.320 0.000 0.000 0.218 457 A C 2.122 179.650 177.584 -0.093 0.000 1.169 457 A CA 1.293 53.289 52.037 -0.068 0.000 0.635 457 A CB -0.675 18.282 19.000 -0.071 0.000 0.810 457 A HN 0.474 nan 8.150 nan 0.000 0.445 458 I N -0.303 120.197 120.570 -0.117 0.000 2.226 458 I HA -0.261 3.910 4.170 0.000 0.000 0.245 458 I C 2.222 178.267 176.117 -0.120 0.000 1.100 458 I CA 1.120 62.332 61.300 -0.147 0.000 1.374 458 I CB -0.272 37.614 38.000 -0.191 0.000 1.057 458 I HN 0.286 nan 8.210 nan 0.000 0.413 459 L N 0.090 121.258 121.223 -0.091 0.000 2.265 459 L HA -0.180 4.160 4.340 0.000 0.000 0.215 459 L C 1.910 178.739 176.870 -0.070 0.000 1.117 459 L CA 1.248 56.045 54.840 -0.072 0.000 0.782 459 L CB -0.407 41.623 42.059 -0.048 0.000 0.914 459 L HN 0.285 nan 8.230 nan 0.000 0.441 460 E N -0.397 119.760 120.200 -0.071 0.000 2.479 460 E HA 0.112 4.462 4.350 0.000 0.000 0.193 460 E C 0.425 176.976 176.600 -0.082 0.000 1.049 460 E CA -0.323 56.038 56.400 -0.065 0.000 0.870 460 E CB 0.349 30.019 29.700 -0.051 0.000 0.944 460 E HN 0.372 nan 8.360 nan 0.000 0.492 461 L N 1.970 123.133 121.223 -0.100 0.000 2.514 461 L HA 0.051 4.391 4.340 0.000 0.000 0.280 461 L C 0.619 177.401 176.870 -0.146 0.000 1.223 461 L CA 0.443 55.211 54.840 -0.120 0.000 0.864 461 L CB 0.355 42.333 42.059 -0.135 0.000 1.118 461 L HN 0.003 nan 8.230 nan 0.000 0.494 462 R N 2.864 123.240 120.500 -0.206 0.000 2.486 462 R HA 0.245 4.585 4.340 0.000 0.000 0.286 462 R C 1.029 177.133 176.300 -0.327 0.000 0.999 462 R CA -0.769 55.144 56.100 -0.311 0.000 0.993 462 R CB 1.063 31.055 30.300 -0.514 0.000 1.084 462 R HN 0.603 nan 8.270 nan 0.000 0.487 463 L N 1.723 122.798 121.223 -0.247 0.000 2.129 463 L HA -0.258 4.082 4.340 0.000 0.000 0.212 463 L C 2.090 178.901 176.870 -0.098 0.000 1.087 463 L CA 1.523 56.277 54.840 -0.144 0.000 0.757 463 L CB -0.638 41.373 42.059 -0.081 0.000 0.896 463 L HN 0.758 nan 8.230 nan 0.000 0.434 464 H N -1.526 117.530 119.070 -0.022 0.000 2.546 464 H HA 0.008 4.564 4.556 0.000 0.000 0.277 464 H C 1.933 177.253 175.328 -0.014 0.000 1.004 464 H CA 0.216 56.255 56.048 -0.015 0.000 1.231 464 H CB -0.405 29.351 29.762 -0.010 0.000 1.382 464 H HN 0.119 nan 8.280 nan 0.000 0.580 465 R N 0.165 120.728 120.500 0.105 0.000 2.241 465 R HA -0.016 4.324 4.340 0.000 0.000 0.224 465 R C 0.978 177.292 176.300 0.023 0.000 1.101 465 R CA 0.472 56.618 56.100 0.077 0.000 0.995 465 R CB -0.213 30.068 30.300 -0.033 0.000 0.870 465 R HN 0.361 nan 8.270 nan 0.000 0.463 466 L N 0.791 122.015 121.223 0.002 0.000 2.478 466 L HA -0.026 4.314 4.340 0.000 0.000 0.223 466 L C 1.224 178.128 176.870 0.055 0.000 1.140 466 L CA 0.792 55.629 54.840 -0.006 0.000 0.842 466 L CB -0.821 41.222 42.059 -0.027 0.000 0.953 466 L HN 0.115 nan 8.230 nan 0.000 0.452 467 T N -3.421 111.177 114.554 0.074 0.000 2.903 467 T HA 0.201 4.551 4.350 0.000 0.000 0.314 467 T C 1.671 176.422 174.700 0.085 0.000 1.078 467 T CA -0.038 62.103 62.100 0.070 0.000 1.114 467 T CB 1.021 69.924 68.868 0.059 0.000 0.987 467 T HN 0.246 nan 8.240 nan 0.000 0.548 468 G N 0.980 109.815 108.800 0.058 0.000 2.476 468 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 468 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 468 G C 1.313 176.230 174.900 0.029 0.000 1.164 468 G CA 0.941 46.065 45.100 0.040 0.000 0.768 468 G HN 0.709 nan 8.290 nan 0.000 0.560 469 L N 0.128 121.366 121.223 0.025 0.000 2.093 469 L HA 0.039 4.379 4.340 0.000 0.000 0.208 469 L C 2.776 179.668 176.870 0.036 0.000 1.085 469 L CA 1.536 56.386 54.840 0.016 0.000 0.755 469 L CB -0.155 41.907 42.059 0.005 0.000 0.904 469 L HN 0.118 nan 8.230 nan 0.000 0.435 470 E N -1.271 118.965 120.200 0.061 0.000 2.107 470 E HA -0.259 4.091 4.350 0.000 0.000 0.191 470 E C 1.988 178.662 176.600 0.124 0.000 0.982 470 E CA 1.369 57.817 56.400 0.080 0.000 0.809 470 E CB -0.466 29.295 29.700 0.102 0.000 0.756 470 E HN 0.715 nan 8.360 nan 0.000 0.459 471 H N 0.506 119.579 119.070 0.005 0.000 2.357 471 H HA -0.118 4.438 4.556 0.000 0.000 0.301 471 H C 2.221 177.546 175.328 -0.005 0.000 1.082 471 H CA 1.816 57.859 56.048 -0.008 0.000 1.342 471 H CB 0.450 30.204 29.762 -0.014 0.000 1.389 471 H HN 0.232 nan 8.280 nan 0.000 0.511 472 E N 1.626 121.844 120.200 0.030 0.000 2.110 472 E HA -0.178 4.172 4.350 0.000 0.000 0.193 472 E C 2.033 178.648 176.600 0.026 0.000 0.988 472 E CA 1.439 57.815 56.400 -0.041 0.000 0.804 472 E CB -0.448 29.218 29.700 -0.057 0.000 0.745 472 E HN 0.630 nan 8.360 nan 0.000 0.458 473 K N -0.535 119.892 120.400 0.044 0.000 2.209 473 K HA 0.108 4.428 4.320 0.000 0.000 0.204 473 K C 2.141 178.778 176.600 0.062 0.000 1.048 473 K CA 1.115 57.428 56.287 0.043 0.000 0.940 473 K CB -0.143 32.378 32.500 0.036 0.000 0.729 473 K HN 0.419 nan 8.250 nan 0.000 0.451 474 I N 0.619 121.241 120.570 0.086 0.000 2.286 474 I HA -0.245 3.925 4.170 0.000 0.000 0.245 474 I C 1.927 178.112 176.117 0.115 0.000 1.104 474 I CA 1.069 62.419 61.300 0.082 0.000 1.397 474 I CB -0.090 37.943 38.000 0.055 0.000 1.072 474 I HN 0.125 nan 8.210 nan 0.000 0.417 475 L N 0.124 121.426 121.223 0.131 0.000 2.093 475 L HA -0.196 4.144 4.340 0.000 0.000 0.208 475 L C 2.081 179.022 176.870 0.119 0.000 1.085 475 L CA 1.073 56.003 54.840 0.150 0.000 0.755 475 L CB -0.657 41.456 42.059 0.090 0.000 0.904 475 L HN 0.242 nan 8.230 nan 0.000 0.435 476 D N -0.377 120.063 120.400 0.066 0.000 2.097 476 D HA -0.187 4.453 4.640 0.000 0.000 0.197 476 D C 2.166 178.491 176.300 0.041 0.000 0.984 476 D CA 1.234 55.255 54.000 0.036 0.000 0.826 476 D CB -0.117 40.694 40.800 0.019 0.000 0.973 476 D HN 0.110 nan 8.370 nan 0.000 0.460 477 E N -0.403 119.835 120.200 0.063 0.000 2.110 477 E HA -0.201 4.149 4.350 0.000 0.000 0.193 477 E C 2.044 178.702 176.600 0.097 0.000 0.988 477 E CA 0.701 57.139 56.400 0.064 0.000 0.804 477 E CB -0.600 29.138 29.700 0.065 0.000 0.745 477 E HN 0.536 nan 8.360 nan 0.000 0.458 478 Y N 1.051 121.350 120.300 -0.002 0.000 2.200 478 Y HA -0.009 4.541 4.550 0.000 0.000 0.290 478 Y C 2.057 177.955 175.900 -0.003 0.000 1.137 478 Y CA 2.014 60.110 58.100 -0.006 0.000 1.163 478 Y CB -0.218 38.233 38.460 -0.015 0.000 0.988 478 Y HN 0.091 nan 8.280 nan 0.000 0.518 479 K N -0.083 120.208 120.400 -0.181 0.000 2.062 479 K HA -0.062 4.258 4.320 0.000 0.000 0.205 479 K C 2.394 178.892 176.600 -0.170 0.000 1.051 479 K CA 0.993 57.128 56.287 -0.254 0.000 0.941 479 K CB -0.387 32.046 32.500 -0.112 0.000 0.719 479 K HN 0.350 nan 8.250 nan 0.000 0.440 480 A N 1.709 124.477 122.820 -0.086 0.000 1.883 480 A HA -0.182 4.138 4.320 0.000 0.000 0.217 480 A C 2.147 179.693 177.584 -0.063 0.000 1.186 480 A CA 1.399 53.403 52.037 -0.056 0.000 0.624 480 A CB -0.769 18.218 19.000 -0.021 0.000 0.822 480 A HN 0.177 nan 8.150 nan 0.000 0.444 481 L N -0.739 120.446 121.223 -0.063 0.000 2.046 481 L HA -0.196 4.144 4.340 0.000 0.000 0.208 481 L C 2.617 179.438 176.870 -0.081 0.000 1.077 481 L CA 1.135 55.948 54.840 -0.045 0.000 0.747 481 L CB -0.441 41.620 42.059 0.002 0.000 0.896 481 L HN 0.412 nan 8.230 nan 0.000 0.432 482 L N -0.606 120.512 121.223 -0.175 0.000 2.046 482 L HA -0.246 4.094 4.340 0.000 0.000 0.208 482 L C 2.259 179.066 176.870 -0.105 0.000 1.077 482 L CA 1.184 55.918 54.840 -0.176 0.000 0.747 482 L CB -0.672 41.200 42.059 -0.312 0.000 0.896 482 L HN 0.321 nan 8.230 nan 0.000 0.432 483 D N 0.262 120.602 120.400 -0.099 0.000 2.117 483 D HA -0.183 4.457 4.640 0.000 0.000 0.197 483 D C 2.326 178.602 176.300 -0.039 0.000 0.987 483 D CA 1.616 55.578 54.000 -0.063 0.000 0.829 483 D CB -0.106 40.660 40.800 -0.058 0.000 0.961 483 D HN 0.461 nan 8.370 nan 0.000 0.460 484 E N 0.974 121.155 120.200 -0.033 0.000 2.077 484 E HA -0.121 4.229 4.350 0.000 0.000 0.193 484 E C 2.213 178.810 176.600 -0.005 0.000 0.989 484 E CA 0.876 57.268 56.400 -0.012 0.000 0.800 484 E CB -0.901 28.796 29.700 -0.005 0.000 0.746 484 E HN 0.332 nan 8.360 nan 0.000 0.452 485 I N 0.599 121.161 120.570 -0.013 0.000 2.179 485 I HA -0.204 3.967 4.170 0.000 0.000 0.242 485 I C 3.078 179.198 176.117 0.005 0.000 1.088 485 I CA 1.254 62.551 61.300 -0.005 0.000 1.357 485 I CB -0.252 37.740 38.000 -0.013 0.000 1.051 485 I HN 0.390 nan 8.210 nan 0.000 0.409 486 A N 0.225 123.042 122.820 -0.004 0.000 1.908 486 A HA -0.295 4.025 4.320 0.000 0.000 0.218 486 A C 2.307 179.911 177.584 0.033 0.000 1.181 486 A CA 2.145 54.187 52.037 0.010 0.000 0.627 486 A CB -0.721 18.272 19.000 -0.012 0.000 0.818 486 A HN 0.542 nan 8.150 nan 0.000 0.445 487 E N -0.097 120.112 120.200 0.015 0.000 2.031 487 E HA -0.179 4.171 4.350 0.000 0.000 0.193 487 E C 1.974 178.617 176.600 0.071 0.000 0.994 487 E CA 1.225 57.642 56.400 0.028 0.000 0.800 487 E CB -0.274 29.428 29.700 0.004 0.000 0.752 487 E HN 0.600 nan 8.360 nan 0.000 0.447 488 L N 0.181 121.435 121.223 0.050 0.000 2.013 488 L HA -0.261 4.079 4.340 0.000 0.000 0.212 488 L C 2.880 179.786 176.870 0.061 0.000 1.073 488 L CA 1.579 56.451 54.840 0.054 0.000 0.753 488 L CB -0.412 41.670 42.059 0.039 0.000 0.890 488 L HN 0.334 nan 8.230 nan 0.000 0.432 489 M N -1.529 118.105 119.600 0.056 0.000 2.108 489 M HA -0.262 4.219 4.480 0.000 0.000 0.261 489 M C 2.439 178.775 176.300 0.060 0.000 1.066 489 M CA 1.644 56.972 55.300 0.047 0.000 1.107 489 M CB -0.723 31.900 32.600 0.039 0.000 1.356 489 M HN 0.342 nan 8.290 nan 0.000 0.406 490 H N 0.818 119.889 119.070 0.003 0.000 2.321 490 H HA -0.127 4.430 4.556 0.000 0.000 0.300 490 H C 1.946 177.278 175.328 0.007 0.000 1.087 490 H CA 1.922 57.972 56.048 0.003 0.000 1.319 490 H CB -0.193 29.570 29.762 0.001 0.000 1.379 490 H HN 0.354 nan 8.280 nan 0.000 0.501 491 I N 0.796 121.438 120.570 0.120 0.000 2.185 491 I HA -0.314 3.856 4.170 0.000 0.000 0.246 491 I C 2.138 178.244 176.117 -0.019 0.000 1.088 491 I CA 1.167 62.501 61.300 0.057 0.000 1.347 491 I CB -0.141 37.906 38.000 0.078 0.000 1.041 491 I HN 0.210 nan 8.210 nan 0.000 0.415 492 L N 0.241 121.455 121.223 -0.015 0.000 2.591 492 L HA 0.138 4.478 4.340 0.000 0.000 0.228 492 L C 1.910 178.749 176.870 -0.051 0.000 1.133 492 L CA -0.143 54.685 54.840 -0.020 0.000 0.880 492 L CB -0.211 41.851 42.059 0.005 0.000 1.033 492 L HN 0.118 nan 8.230 nan 0.000 0.450 493 A N -0.928 121.826 122.820 -0.110 0.000 2.310 493 A HA 0.334 4.654 4.320 0.000 0.000 0.230 493 A C 0.586 178.102 177.584 -0.114 0.000 1.294 493 A CA 0.154 52.119 52.037 -0.119 0.000 0.898 493 A CB -0.261 18.632 19.000 -0.180 0.000 0.917 493 A HN 0.300 nan 8.150 nan 0.000 0.491 494 S N 0.000 115.647 115.700 -0.088 0.000 2.498 494 S HA 0.000 4.470 4.470 0.000 0.000 0.327 494 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 494 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 494 S HN 0.000 nan 8.310 nan 0.000 0.517