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 2kud_1_A DATA FIRST_RESID 355 DATA SEQUENCE GITRDVQVPD VRGQSSADAI ATLQNRGFKI RTLQKPDSTI PPDHVIGTDP DATA SEQUENCE AANTSVSAGD EITVNVSTGP EQREIPDVST LTYAEAVKKL TAAGFGRFKQ DATA SEQUENCE ANSPSTPELV GKVIGTNPPA NQTSAITNVV IIIVGSG 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 355 G HA2 0.000 nan 3.960 nan 0.000 0.244 355 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 355 G C 0.000 174.900 174.900 -0.001 0.000 0.946 355 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 356 I N -0.028 120.541 120.570 -0.001 0.000 2.740 356 I HA 0.399 4.569 4.170 0.000 0.000 0.303 356 I C -0.784 175.332 176.117 -0.001 0.000 1.044 356 I CA -0.691 60.609 61.300 0.000 0.000 1.064 356 I CB 1.895 39.896 38.000 0.002 0.000 1.249 356 I HN -0.050 8.159 8.210 -0.001 0.000 0.433 357 T N 1.790 116.343 114.554 -0.001 0.000 2.762 357 T HA 0.237 4.584 4.350 -0.005 0.000 0.272 357 T C -0.005 174.694 174.700 -0.002 0.000 0.982 357 T CA -1.340 60.757 62.100 -0.004 0.000 1.013 357 T CB 1.710 70.573 68.868 -0.008 0.000 1.309 357 T HN 0.258 8.498 8.240 0.000 0.000 0.572 358 R N 1.674 122.171 120.500 -0.005 0.000 2.235 358 R HA 0.178 4.521 4.340 0.004 0.000 0.338 358 R C -1.530 174.772 176.300 0.004 0.000 1.087 358 R CA -1.205 54.895 56.100 -0.001 0.000 0.948 358 R CB -0.852 29.446 30.300 -0.005 0.000 1.099 358 R HN 0.199 8.463 8.270 -0.011 0.000 0.483 359 D N 5.508 125.917 120.400 0.015 0.000 2.391 359 D HA 0.340 5.074 4.640 0.031 -0.075 0.245 359 D C -0.933 175.393 176.300 0.043 0.000 1.069 359 D CA -0.295 53.722 54.000 0.029 0.000 0.831 359 D CB 3.150 43.965 40.800 0.026 0.000 1.204 359 D HN -0.227 8.151 8.370 0.014 0.000 0.503 360 V N -0.698 119.259 119.914 0.071 0.000 3.040 360 V HA 0.616 4.768 4.120 0.052 0.000 0.312 360 V C -1.841 174.310 176.094 0.094 0.000 1.115 360 V CA -3.400 58.946 62.300 0.077 0.000 0.998 360 V CB 4.023 35.898 31.823 0.086 0.000 1.042 360 V HN 0.900 9.047 8.190 0.093 0.099 0.433 361 Q N 1.999 121.833 119.800 0.058 0.000 2.241 361 Q HA 0.404 4.951 4.340 0.045 -0.180 0.254 361 Q C -1.296 174.706 176.000 0.003 0.000 0.917 361 Q CA -1.339 54.483 55.803 0.032 0.000 0.919 361 Q CB 1.709 30.454 28.738 0.011 0.000 1.237 361 Q HN 0.084 8.380 8.270 0.044 0.000 0.434 362 V N 4.378 124.254 119.914 -0.063 0.000 2.370 362 V HA 0.369 4.425 4.120 -0.107 0.000 0.279 362 V C -2.312 173.692 176.094 -0.150 0.000 1.029 362 V CA -3.727 58.469 62.300 -0.174 0.000 0.870 362 V CB 1.358 32.857 31.823 -0.540 0.000 0.984 362 V HN 0.527 8.680 8.190 -0.063 0.000 0.451 363 P HA 0.043 4.424 4.420 -0.064 0.000 0.266 363 P C -1.175 176.064 177.300 -0.101 0.000 1.195 363 P CA 0.017 63.066 63.100 -0.084 0.000 0.768 363 P CB 0.507 32.170 31.700 -0.061 0.000 0.838 364 D N 2.377 122.731 120.400 -0.076 0.000 2.341 364 D HA 0.048 4.635 4.640 -0.089 0.000 0.245 364 D C 0.108 176.371 176.300 -0.063 0.000 1.106 364 D CA -0.200 53.757 54.000 -0.071 0.000 0.905 364 D CB 0.529 41.299 40.800 -0.051 0.000 1.202 364 D HN 0.114 8.448 8.370 -0.060 0.000 0.426 365 V N -0.702 119.175 119.914 -0.063 0.000 3.039 365 V HA 0.113 4.201 4.120 -0.055 0.000 0.369 365 V C -0.882 175.184 176.094 -0.047 0.000 1.344 365 V CA -0.888 61.378 62.300 -0.057 0.000 1.270 365 V CB -0.363 31.422 31.823 -0.063 0.000 1.284 365 V HN 0.045 8.195 8.190 -0.066 0.000 0.518 366 R N -0.672 119.805 120.500 -0.037 0.000 2.522 366 R HA -0.338 4.117 4.340 -0.018 -0.125 0.284 366 R C 0.854 177.140 176.300 -0.023 0.000 1.032 366 R CA 0.529 56.615 56.100 -0.023 0.000 1.049 366 R CB -0.440 29.849 30.300 -0.018 0.000 0.956 366 R HN -0.489 7.643 8.270 -0.039 0.114 0.422 367 G N 4.779 113.571 108.800 -0.013 0.000 2.179 367 G HA2 -0.421 3.547 3.960 0.012 0.000 0.220 367 G HA3 -0.421 3.530 3.960 -0.016 0.000 0.220 367 G C -1.265 173.604 174.900 -0.051 0.000 0.990 367 G CA -0.268 44.824 45.100 -0.012 0.000 0.646 367 G HN 1.080 9.257 8.290 -0.001 0.112 0.517 368 Q N -1.401 118.344 119.800 -0.091 0.000 2.873 368 Q HA 0.321 4.519 4.340 -0.238 0.000 0.297 368 Q C -1.440 174.385 176.000 -0.293 0.000 1.064 368 Q CA -1.818 53.870 55.803 -0.191 0.000 0.816 368 Q CB 3.794 32.456 28.738 -0.128 0.000 1.481 368 Q HN -0.722 7.455 8.270 -0.063 0.055 0.488 369 S N -0.319 115.149 115.700 -0.386 0.000 2.645 369 S HA 0.191 4.427 4.470 -0.391 0.000 0.266 369 S C 1.405 175.953 174.600 -0.086 0.000 1.258 369 S CA 0.030 58.035 58.200 -0.324 0.000 0.990 369 S CB 1.535 64.572 63.200 -0.272 0.000 0.967 369 S HN 0.603 9.120 8.310 -0.318 -0.398 0.556 370 S N 2.191 117.894 115.700 0.005 0.000 2.399 370 S HA -0.383 4.088 4.470 0.001 0.000 0.231 370 S C 1.619 176.214 174.600 -0.008 0.000 1.022 370 S CA 3.743 61.949 58.200 0.009 0.000 0.983 370 S CB -0.512 62.709 63.200 0.035 0.000 0.803 370 S HN 0.089 8.443 8.310 0.073 0.000 0.480 371 A N 1.565 124.379 122.820 -0.010 0.000 1.933 371 A HA -0.356 3.961 4.320 -0.005 0.000 0.218 371 A C 1.280 178.848 177.584 -0.026 0.000 1.175 371 A CA 2.705 54.734 52.037 -0.013 0.000 0.628 371 A CB -0.678 18.317 19.000 -0.010 0.000 0.814 371 A HN 0.188 8.326 8.150 -0.003 0.010 0.444 372 D N -1.032 119.339 120.400 -0.048 0.000 2.123 372 D HA -0.353 4.261 4.640 -0.044 0.000 0.196 372 D C 2.068 178.342 176.300 -0.044 0.000 0.992 372 D CA 3.833 57.801 54.000 -0.053 0.000 0.833 372 D CB -0.210 40.543 40.800 -0.080 0.000 0.954 372 D HN -0.595 7.649 8.370 -0.065 0.087 0.455 373 A N 0.339 123.133 122.820 -0.044 0.000 1.877 373 A HA -0.338 3.950 4.320 -0.053 0.000 0.216 373 A C 1.715 179.280 177.584 -0.031 0.000 1.186 373 A CA 3.325 55.336 52.037 -0.043 0.000 0.620 373 A CB -0.483 18.494 19.000 -0.038 0.000 0.822 373 A HN -0.528 7.517 8.150 -0.046 0.077 0.443 374 I N -1.327 119.233 120.570 -0.017 0.000 2.163 374 I HA -0.646 3.525 4.170 0.003 0.000 0.243 374 I C 1.914 178.033 176.117 0.003 0.000 1.085 374 I CA 4.202 65.501 61.300 -0.002 0.000 1.347 374 I CB -0.180 37.821 38.000 0.003 0.000 1.044 374 I HN -0.051 8.084 8.210 -0.017 0.065 0.408 375 A N -1.080 121.737 122.820 -0.004 0.000 1.873 375 A HA -0.328 3.996 4.320 0.008 0.000 0.215 375 A C 1.826 179.411 177.584 0.003 0.000 1.186 375 A CA 3.563 55.600 52.037 0.000 0.000 0.616 375 A CB -0.857 18.139 19.000 -0.007 0.000 0.823 375 A HN 0.403 8.547 8.150 -0.011 0.000 0.442 376 T N 2.146 116.692 114.554 -0.013 0.000 2.708 376 T HA -0.406 3.939 4.350 -0.009 0.000 0.266 376 T C 2.206 176.902 174.700 -0.007 0.000 1.037 376 T CA 4.724 66.813 62.100 -0.018 0.000 1.146 376 T CB -0.127 68.715 68.868 -0.044 0.000 0.865 376 T HN -0.285 7.942 8.240 -0.022 0.000 0.435 377 L N -0.390 120.822 121.223 -0.019 0.000 2.083 377 L HA -0.254 4.057 4.340 -0.048 0.000 0.209 377 L C 2.048 179.001 176.870 0.137 0.000 1.083 377 L CA 2.810 57.659 54.840 0.014 0.000 0.752 377 L CB -1.336 40.712 42.059 -0.019 0.000 0.899 377 L HN 0.015 8.227 8.230 -0.030 0.000 0.433 378 Q N 0.124 119.973 119.800 0.083 0.000 2.084 378 Q HA -0.305 4.241 4.340 0.091 -0.152 0.202 378 Q C 2.647 178.692 176.000 0.076 0.000 0.978 378 Q CA 2.588 58.438 55.803 0.077 0.000 0.844 378 Q CB -0.371 28.392 28.738 0.043 0.000 0.898 378 Q HN -0.022 8.277 8.270 0.048 0.000 0.426 379 N N -0.926 117.812 118.700 0.062 0.000 2.223 379 N HA -0.277 4.488 4.740 0.041 0.000 0.185 379 N C 2.017 177.576 175.510 0.081 0.000 1.016 379 N CA 2.147 55.229 53.050 0.054 0.000 0.863 379 N CB 0.146 38.654 38.487 0.034 0.000 0.983 379 N HN -0.003 8.406 8.380 0.050 0.000 0.429 380 R N -3.467 117.118 120.500 0.141 0.000 2.275 380 R HA 0.094 4.522 4.340 0.146 0.000 0.199 380 R C 0.115 176.536 176.300 0.203 0.000 0.989 380 R CA -0.637 55.597 56.100 0.223 0.000 1.016 380 R CB -0.197 30.319 30.300 0.360 0.000 0.918 380 R HN -0.374 7.861 8.270 0.141 0.120 0.473 381 G N -3.470 105.420 108.800 0.151 0.000 2.176 381 G HA2 -0.372 3.602 3.960 0.023 0.000 0.232 381 G HA3 -0.372 3.559 3.960 -0.049 0.000 0.232 381 G C -0.749 174.143 174.900 -0.013 0.000 0.986 381 G CA -0.205 44.909 45.100 0.024 0.000 0.643 381 G HN -0.451 7.751 8.290 0.162 0.186 0.522 382 F N 1.227 121.176 119.950 -0.003 0.000 2.410 382 F HA 0.209 4.721 4.527 -0.002 0.014 0.334 382 F C -0.560 175.239 175.800 -0.003 0.000 1.134 382 F CA 0.858 58.856 58.000 -0.003 0.000 1.227 382 F CB 1.136 40.134 39.000 -0.003 0.000 1.194 382 F HN -0.128 8.405 8.300 0.480 0.056 0.571 383 K N 0.366 120.871 120.400 0.175 0.000 2.123 383 K HA 0.324 4.694 4.320 0.085 0.000 0.259 383 K C -1.323 175.341 176.600 0.106 0.000 0.960 383 K CA -1.306 55.042 56.287 0.101 0.000 0.872 383 K CB 1.535 34.066 32.500 0.051 0.000 1.079 383 K HN 0.769 9.127 8.250 0.180 0.000 0.440 384 I N -2.284 118.327 120.570 0.069 0.000 2.608 384 I HA 0.975 5.400 4.170 0.058 -0.221 0.295 384 I C -1.080 175.057 176.117 0.033 0.000 1.049 384 I CA -2.956 58.374 61.300 0.050 0.000 1.063 384 I CB 3.099 41.120 38.000 0.035 0.000 1.248 384 I HN 0.150 8.393 8.210 0.055 0.000 0.424 385 R N 5.296 125.813 120.500 0.027 0.000 2.437 385 R HA 0.381 4.732 4.340 0.018 0.000 0.310 385 R C -1.239 175.070 176.300 0.014 0.000 0.955 385 R CA -1.320 54.792 56.100 0.019 0.000 0.851 385 R CB 2.826 33.138 30.300 0.018 0.000 1.161 385 R HN 0.525 8.812 8.270 0.029 0.000 0.446 386 T N 7.902 122.463 114.554 0.012 0.000 2.744 386 T HA 0.296 4.804 4.350 0.009 -0.153 0.291 386 T C -1.338 173.366 174.700 0.007 0.000 0.957 386 T CA 0.133 62.239 62.100 0.009 0.000 1.002 386 T CB 0.715 69.589 68.868 0.010 0.000 0.919 386 T HN 0.311 8.558 8.240 0.012 0.000 0.468 387 L N 8.139 129.365 121.223 0.005 0.000 2.298 387 L HA 0.419 4.760 4.340 0.003 0.000 0.284 387 L C -2.567 174.304 176.870 0.002 0.000 1.013 387 L CA -1.832 53.010 54.840 0.003 0.000 0.824 387 L CB 1.751 43.812 42.059 0.002 0.000 1.221 387 L HN 1.036 9.270 8.230 0.006 0.000 0.418 388 Q N 4.440 124.240 119.800 0.000 0.000 2.342 388 Q HA 1.070 5.660 4.340 -0.002 -0.250 0.267 388 Q C -1.083 174.913 176.000 -0.006 0.000 1.038 388 Q CA -2.727 53.075 55.803 -0.002 0.000 0.832 388 Q CB 2.821 31.558 28.738 -0.001 0.000 1.323 388 Q HN 0.290 8.560 8.270 -0.000 0.000 0.448 389 K N -0.324 120.071 120.400 -0.009 0.000 2.482 389 K HA 0.528 4.841 4.320 -0.013 0.000 0.251 389 K C -2.576 174.014 176.600 -0.018 0.000 0.936 389 K CA -3.312 52.967 56.287 -0.013 0.000 0.791 389 K CB 1.340 33.831 32.500 -0.015 0.000 1.213 389 K HN 0.034 8.278 8.250 -0.009 0.000 0.428 390 P HA 0.682 5.399 4.420 -0.027 -0.313 0.286 390 P C -1.595 175.684 177.300 -0.035 0.000 1.269 390 P CA -0.760 62.324 63.100 -0.027 0.000 0.787 390 P CB 0.804 32.488 31.700 -0.026 0.000 0.920 391 D N 2.334 122.709 120.400 -0.041 0.000 2.759 391 D HA 0.114 4.721 4.640 -0.054 0.000 0.321 391 D C -0.456 175.808 176.300 -0.061 0.000 1.267 391 D CA -0.596 53.374 54.000 -0.049 0.000 0.933 391 D CB 3.032 43.809 40.800 -0.038 0.000 1.431 391 D HN -0.366 7.980 8.370 -0.039 0.000 0.504 392 S N -0.832 114.827 115.700 -0.067 0.000 2.427 392 S HA 0.016 4.433 4.470 -0.087 0.000 0.224 392 S C 0.479 175.048 174.600 -0.051 0.000 1.047 392 S CA 2.024 60.179 58.200 -0.075 0.000 0.953 392 S CB 0.640 63.786 63.200 -0.090 0.000 0.824 392 S HN 0.362 8.635 8.310 -0.061 0.000 0.502 393 T N 6.877 121.407 114.554 -0.041 0.000 3.471 393 T HA 0.152 4.485 4.350 -0.028 0.000 0.355 393 T C -1.278 173.406 174.700 -0.027 0.000 1.775 393 T CA 0.020 62.102 62.100 -0.029 0.000 1.305 393 T CB -0.648 68.206 68.868 -0.024 0.000 1.171 393 T HN -0.173 8.437 8.240 -0.042 -0.396 0.776 394 I N 0.509 121.061 120.570 -0.029 0.000 2.352 394 I HA 0.327 4.482 4.170 -0.025 0.000 0.290 394 I C -1.392 174.711 176.117 -0.024 0.000 1.036 394 I CA -3.618 57.666 61.300 -0.027 0.000 1.336 394 I CB -0.914 37.067 38.000 -0.031 0.000 1.407 394 I HN -0.694 7.445 8.210 -0.032 0.052 0.497 395 P HA 0.383 4.794 4.420 -0.015 0.000 0.276 395 P C -2.325 174.961 177.300 -0.023 0.000 1.244 395 P CA -1.582 61.508 63.100 -0.016 0.000 0.801 395 P CB -0.616 31.079 31.700 -0.007 0.000 1.006 396 P HA 0.038 4.413 4.420 -0.075 0.000 0.272 396 P C -0.241 177.036 177.300 -0.039 0.000 1.240 396 P CA -0.647 62.415 63.100 -0.063 0.000 0.791 396 P CB 0.843 32.486 31.700 -0.095 0.000 0.978 397 D N -4.237 116.122 120.400 -0.068 0.000 2.384 397 D HA -0.302 4.347 4.640 0.016 0.000 0.222 397 D C -0.309 176.073 176.300 0.136 0.000 0.976 397 D CA 1.885 55.890 54.000 0.008 0.000 0.915 397 D CB -0.307 40.494 40.800 0.002 0.000 0.896 397 D HN 0.379 8.673 8.370 -0.127 0.000 0.523 398 H N -1.636 117.428 119.070 -0.010 0.000 2.499 398 H HA -0.038 4.512 4.556 -0.010 0.000 0.352 398 H C -0.313 175.008 175.328 -0.012 0.000 1.237 398 H CA -1.215 54.827 56.048 -0.010 0.000 1.343 398 H CB 1.847 31.603 29.762 -0.010 0.000 1.578 398 H HN -0.688 7.488 8.280 0.032 0.123 0.577 399 V N 0.330 120.306 119.914 0.103 0.000 2.408 399 V HA 0.030 4.173 4.120 0.039 0.000 0.267 399 V C 0.348 176.465 176.094 0.039 0.000 1.047 399 V CA 0.228 62.553 62.300 0.042 0.000 0.937 399 V CB -0.774 31.049 31.823 0.000 0.000 0.999 399 V HN 0.771 8.888 8.190 0.064 0.111 0.472 400 I N 2.225 122.813 120.570 0.031 0.000 3.790 400 I HA 0.277 4.461 4.170 0.024 0.000 0.305 400 I C -0.861 175.259 176.117 0.006 0.000 1.253 400 I CA 0.011 61.323 61.300 0.021 0.000 1.355 400 I CB 1.073 39.085 38.000 0.019 0.000 1.137 400 I HN -0.050 8.177 8.210 0.028 0.000 0.435 401 G N -1.896 106.905 108.800 0.003 0.000 2.695 401 G HA2 0.307 4.263 3.960 -0.007 0.000 0.290 401 G HA3 0.307 4.265 3.960 -0.004 0.000 0.290 401 G C -2.620 172.275 174.900 -0.009 0.000 1.410 401 G CA -0.348 44.750 45.100 -0.004 0.000 0.844 401 G HN -0.387 7.906 8.290 0.006 0.000 0.478 402 T N -4.088 110.458 114.554 -0.014 0.000 2.742 402 T HA 0.180 4.519 4.350 -0.018 0.000 0.282 402 T C -1.738 172.953 174.700 -0.016 0.000 1.025 402 T CA -1.974 60.115 62.100 -0.019 0.000 1.020 402 T CB 2.299 71.147 68.868 -0.032 0.000 1.317 402 T HN -0.339 7.893 8.240 -0.013 0.000 0.538 403 D N 0.385 120.775 120.400 -0.018 0.000 2.168 403 D HA 0.425 5.061 4.640 -0.008 0.000 0.246 403 D C -0.072 176.221 176.300 -0.012 0.000 1.050 403 D CA -3.033 50.961 54.000 -0.011 0.000 0.857 403 D CB 1.804 42.600 40.800 -0.006 0.000 1.169 403 D HN 0.113 8.468 8.370 -0.024 0.000 0.453 404 P HA -0.237 4.179 4.420 -0.007 0.000 0.218 404 P C 0.479 177.779 177.300 -0.001 0.000 1.147 404 P CA 1.858 64.956 63.100 -0.004 0.000 0.827 404 P CB 0.151 31.851 31.700 0.000 0.000 0.778 405 A N -3.806 119.017 122.820 0.004 0.000 2.024 405 A HA -0.230 4.104 4.320 0.024 0.000 0.220 405 A C 1.196 178.786 177.584 0.010 0.000 1.164 405 A CA 2.531 54.578 52.037 0.018 0.000 0.643 405 A CB -0.853 18.165 19.000 0.029 0.000 0.806 405 A HN -0.249 8.170 8.150 0.004 -0.267 0.451 406 A N -2.195 120.611 122.820 -0.024 0.000 1.872 406 A HA -0.253 4.009 4.320 -0.097 0.000 0.214 406 A C 0.962 178.516 177.584 -0.049 0.000 1.187 406 A CA 2.620 54.615 52.037 -0.069 0.000 0.614 406 A CB 0.387 19.328 19.000 -0.098 0.000 0.826 406 A HN -0.030 7.963 8.150 -0.023 0.143 0.442 407 N N -5.005 113.677 118.700 -0.030 0.000 2.467 407 N HA -0.087 4.637 4.740 -0.026 0.000 0.184 407 N C -0.144 175.364 175.510 -0.003 0.000 1.106 407 N CA 0.682 53.721 53.050 -0.019 0.000 0.892 407 N CB 0.638 39.115 38.487 -0.017 0.000 0.969 407 N HN -0.607 7.757 8.380 -0.026 0.000 0.454 408 T N 1.533 116.091 114.554 0.007 0.000 2.909 408 T HA 0.090 4.448 4.350 0.013 0.000 0.289 408 T C -0.607 174.112 174.700 0.032 0.000 1.005 408 T CA 0.719 62.830 62.100 0.018 0.000 1.084 408 T CB 1.231 70.112 68.868 0.021 0.000 0.975 408 T HN -0.673 7.397 8.240 0.004 0.173 0.509 409 S N 3.924 119.643 115.700 0.033 0.000 2.443 409 S HA -0.050 4.594 4.470 0.055 -0.142 0.284 409 S C -0.593 174.041 174.600 0.056 0.000 1.206 409 S CA 0.844 59.071 58.200 0.045 0.000 1.074 409 S CB -0.783 62.436 63.200 0.032 0.000 0.963 409 S HN 0.139 8.464 8.310 0.025 0.000 0.501 410 V N 0.028 119.997 119.914 0.090 0.000 3.126 410 V HA 0.496 4.749 4.120 0.060 -0.097 0.314 410 V C -0.923 175.224 176.094 0.088 0.000 1.138 410 V CA -3.342 59.015 62.300 0.095 0.000 1.034 410 V CB 4.071 35.978 31.823 0.141 0.000 1.075 410 V HN 0.723 8.884 8.190 0.116 0.099 0.442 411 S N 1.697 117.413 115.700 0.027 0.000 2.533 411 S HA 0.059 4.733 4.470 -0.021 -0.217 0.282 411 S C 0.165 174.662 174.600 -0.171 0.000 1.304 411 S CA 0.571 58.745 58.200 -0.043 0.000 1.063 411 S CB 0.156 63.319 63.200 -0.063 0.000 0.881 411 S HN 0.494 8.811 8.310 0.023 0.007 0.493 412 A N 5.087 127.785 122.820 -0.204 0.000 2.505 412 A HA -0.171 3.699 4.320 -0.749 0.000 0.271 412 A C 0.212 177.329 177.584 -0.778 0.000 1.112 412 A CA 1.149 52.885 52.037 -0.502 0.000 0.781 412 A CB -0.665 18.242 19.000 -0.156 0.000 1.059 412 A HN 0.288 8.379 8.150 -0.098 0.000 0.508 413 G N 2.931 110.779 108.800 -1.586 0.000 2.145 413 G HA2 -0.212 3.400 3.960 -0.824 0.000 0.145 413 G HA3 -0.212 3.449 3.960 -0.499 0.000 0.145 413 G C -1.165 173.413 174.900 -0.536 0.000 1.017 413 G CA -0.261 44.315 45.100 -0.873 0.000 0.682 413 G HN -0.007 6.214 8.290 -3.447 0.000 0.504 414 D N 0.420 120.487 120.400 -0.556 0.000 2.425 414 D HA 0.109 4.702 4.640 -0.079 0.000 0.274 414 D C -1.603 174.777 176.300 0.133 0.000 1.242 414 D CA -0.672 53.293 54.000 -0.059 0.000 1.060 414 D CB 1.982 42.840 40.800 0.097 0.000 1.112 414 D HN -0.410 7.253 8.370 -1.178 0.000 0.561 415 E N -2.195 118.088 120.200 0.139 0.000 2.176 415 E HA 0.677 5.355 4.350 0.150 -0.238 0.267 415 E C -0.551 176.125 176.600 0.127 0.000 0.893 415 E CA -1.168 55.308 56.400 0.127 0.000 0.761 415 E CB 1.707 31.445 29.700 0.064 0.000 1.133 415 E HN 0.091 8.516 8.360 0.109 0.000 0.409 416 I N 5.223 125.862 120.570 0.116 0.000 2.378 416 I HA 0.305 4.506 4.170 0.051 0.000 0.291 416 I C -0.801 175.335 176.117 0.031 0.000 0.992 416 I CA -2.658 58.675 61.300 0.055 0.000 1.154 416 I CB 1.638 39.638 38.000 0.001 0.000 1.315 416 I HN 1.001 9.185 8.210 0.132 0.105 0.448 417 T N 7.731 122.297 114.554 0.020 0.000 2.817 417 T HA 0.378 4.937 4.350 0.016 -0.200 0.293 417 T C -0.216 174.486 174.700 0.003 0.000 0.964 417 T CA -0.941 61.166 62.100 0.013 0.000 1.085 417 T CB 0.764 69.640 68.868 0.012 0.000 0.921 417 T HN 0.389 8.641 8.240 0.020 0.000 0.502 418 V N 9.496 129.412 119.914 0.003 0.000 2.347 418 V HA 0.188 4.304 4.120 -0.006 0.000 0.280 418 V C -1.608 174.487 176.094 0.002 0.000 1.021 418 V CA -1.191 61.109 62.300 -0.001 0.000 0.847 418 V CB 1.829 33.652 31.823 -0.001 0.000 0.990 418 V HN 1.071 9.157 8.190 0.007 0.107 0.444 419 N N 8.270 126.971 118.700 0.001 0.000 2.419 419 N HA 0.335 5.236 4.740 0.002 -0.160 0.264 419 N C -1.365 174.148 175.510 0.005 0.000 1.031 419 N CA 0.087 53.138 53.050 0.002 0.000 0.951 419 N CB 1.076 39.562 38.487 -0.001 0.000 1.101 419 N HN 0.453 8.833 8.380 -0.001 0.000 0.488 420 V N 3.313 123.231 119.914 0.005 0.000 2.962 420 V HA 0.340 4.467 4.120 0.011 0.000 0.313 420 V C -2.508 173.586 176.094 0.000 0.000 1.099 420 V CA -2.525 59.780 62.300 0.008 0.000 0.971 420 V CB 3.932 35.764 31.823 0.015 0.000 1.028 420 V HN 0.907 9.098 8.190 0.003 0.000 0.430 421 S N 5.831 121.529 115.700 -0.003 0.000 2.532 421 S HA 0.528 5.187 4.470 -0.010 -0.195 0.299 421 S C -1.353 173.238 174.600 -0.014 0.000 1.105 421 S CA -0.817 57.377 58.200 -0.011 0.000 1.018 421 S CB 1.950 65.140 63.200 -0.016 0.000 1.021 421 S HN 0.442 8.751 8.310 -0.002 0.000 0.483 422 T N 5.721 120.266 114.554 -0.014 0.000 2.842 422 T HA 0.076 4.415 4.350 -0.019 0.000 0.308 422 T C -0.456 174.232 174.700 -0.020 0.000 1.041 422 T CA -1.259 60.831 62.100 -0.016 0.000 0.964 422 T CB 0.158 69.020 68.868 -0.010 0.000 0.972 422 T HN -0.068 8.164 8.240 -0.014 0.000 0.460 423 G N 7.088 115.874 108.800 -0.024 0.000 2.764 423 G HA2 -0.304 3.640 3.960 -0.026 0.000 0.686 423 G HA3 -0.304 3.643 3.960 -0.022 0.000 0.686 423 G C -3.127 171.755 174.900 -0.030 0.000 1.258 423 G CA -0.970 44.114 45.100 -0.025 0.000 0.846 423 G HN -0.093 8.181 8.290 -0.027 0.000 0.596 424 P HA 0.261 4.870 4.420 -0.045 -0.216 0.275 424 P C -0.800 176.471 177.300 -0.047 0.000 1.228 424 P CA -1.220 61.854 63.100 -0.042 0.000 0.786 424 P CB 1.155 32.830 31.700 -0.042 0.000 0.927 425 E N 0.971 121.133 120.200 -0.064 0.000 2.392 425 E HA -0.022 4.297 4.350 -0.053 0.000 0.256 425 E C -0.634 175.913 176.600 -0.088 0.000 1.145 425 E CA -0.694 55.663 56.400 -0.072 0.000 0.929 425 E CB 1.631 31.279 29.700 -0.086 0.000 0.998 425 E HN 0.473 8.649 8.360 -0.069 0.143 0.442 426 Q N -0.224 119.530 119.800 -0.077 0.000 2.413 426 Q HA 0.503 4.899 4.340 -0.077 -0.102 0.276 426 Q C -0.675 175.273 176.000 -0.087 0.000 1.099 426 Q CA -1.289 54.477 55.803 -0.062 0.000 0.814 426 Q CB 3.640 32.377 28.738 -0.001 0.000 1.379 426 Q HN 0.106 8.338 8.270 -0.063 0.000 0.436 427 R N 0.183 120.642 120.500 -0.069 0.000 2.740 427 R HA 0.401 4.725 4.340 -0.027 0.000 0.273 427 R C -2.265 174.161 176.300 0.210 0.000 0.998 427 R CA -2.019 54.061 56.100 -0.032 0.000 0.900 427 R CB 4.184 34.310 30.300 -0.289 0.000 1.223 427 R HN 0.976 9.153 8.270 0.016 0.103 0.466 428 E N 2.183 122.479 120.200 0.161 0.000 2.313 428 E HA 0.196 4.835 4.350 0.156 -0.195 0.276 428 E C 0.075 176.813 176.600 0.230 0.000 1.031 428 E CA -0.586 55.912 56.400 0.164 0.000 0.857 428 E CB 0.565 30.317 29.700 0.087 0.000 1.040 428 E HN 0.165 8.581 8.360 0.092 0.000 0.408 429 I N 5.742 126.408 120.570 0.160 0.000 2.379 429 I HA 0.028 4.324 4.170 0.209 0.000 0.290 429 I C -1.623 174.538 176.117 0.073 0.000 1.063 429 I CA -2.157 59.197 61.300 0.091 0.000 1.351 429 I CB -0.256 37.688 38.000 -0.094 0.000 1.410 429 I HN -0.355 7.918 8.210 0.105 0.000 0.505 430 P HA 0.002 4.454 4.420 0.054 0.000 0.275 430 P C -1.053 176.269 177.300 0.038 0.000 1.227 430 P CA -0.501 62.638 63.100 0.065 0.000 0.781 430 P CB 0.545 32.290 31.700 0.075 0.000 0.906 431 D N 3.327 123.743 120.400 0.026 0.000 2.551 431 D HA -0.075 4.572 4.640 0.012 0.000 0.223 431 D C -0.798 175.511 176.300 0.016 0.000 1.144 431 D CA 0.105 54.114 54.000 0.016 0.000 1.025 431 D CB -1.065 39.743 40.800 0.012 0.000 1.085 431 D HN 0.212 8.598 8.370 0.028 0.000 0.506 432 V N 3.176 123.099 119.914 0.015 0.000 3.604 432 V HA 0.103 4.229 4.120 0.010 0.000 0.277 432 V C 0.625 176.720 176.094 0.001 0.000 1.399 432 V CA -0.591 61.715 62.300 0.010 0.000 1.034 432 V CB 1.343 33.175 31.823 0.014 0.000 0.824 432 V HN -0.113 8.031 8.190 0.018 0.057 0.439 433 S N 2.490 118.190 115.700 0.000 0.000 2.353 433 S HA -0.272 4.182 4.470 -0.025 0.000 0.222 433 S C 1.474 176.080 174.600 0.009 0.000 1.035 433 S CA 3.522 61.719 58.200 -0.005 0.000 1.025 433 S CB -0.012 63.187 63.200 -0.001 0.000 0.902 433 S HN -0.263 8.004 8.310 0.004 0.046 0.440 434 T N 2.978 117.539 114.554 0.012 0.000 2.996 434 T HA -0.261 4.250 4.350 0.020 -0.149 0.271 434 T C 0.851 175.560 174.700 0.016 0.000 1.126 434 T CA 2.859 64.969 62.100 0.015 0.000 1.103 434 T CB -0.211 68.663 68.868 0.011 0.000 0.870 434 T HN -0.509 7.883 8.240 0.009 -0.146 0.528 435 L N -2.139 119.092 121.223 0.012 0.000 2.102 435 L HA -0.028 4.319 4.340 0.011 0.000 0.202 435 L C -0.168 176.712 176.870 0.017 0.000 1.076 435 L CA 1.554 56.401 54.840 0.011 0.000 0.761 435 L CB 0.986 43.048 42.059 0.007 0.000 0.921 435 L HN -0.766 7.260 8.230 0.009 0.209 0.444 436 T N -6.136 108.429 114.554 0.019 0.000 2.957 436 T HA 0.251 4.632 4.350 0.052 0.000 0.336 436 T C -1.141 173.589 174.700 0.049 0.000 1.462 436 T CA -0.798 61.325 62.100 0.037 0.000 1.073 436 T CB 2.929 71.809 68.868 0.020 0.000 1.319 436 T HN -0.817 7.429 8.240 0.010 0.000 0.485 437 Y N 6.262 126.536 120.300 -0.043 0.000 2.165 437 Y HA -0.524 3.988 4.550 -0.064 0.000 0.286 437 Y C 0.452 176.299 175.900 -0.087 0.000 1.155 437 Y CA 4.755 62.818 58.100 -0.062 0.000 1.164 437 Y CB 0.217 38.645 38.460 -0.053 0.000 0.978 437 Y HN 0.786 9.184 8.280 0.197 0.000 0.513 438 A N -1.199 121.552 122.820 -0.115 0.000 1.908 438 A HA -0.371 3.753 4.320 -0.326 0.000 0.218 438 A C 1.991 179.451 177.584 -0.207 0.000 1.181 438 A CA 3.066 54.984 52.037 -0.197 0.000 0.627 438 A CB -1.007 17.958 19.000 -0.059 0.000 0.818 438 A HN 0.423 8.619 8.150 0.076 0.000 0.445 439 E N -1.058 119.067 120.200 -0.124 0.000 2.077 439 E HA -0.351 3.951 4.350 -0.080 0.000 0.193 439 E C 2.184 178.707 176.600 -0.129 0.000 0.989 439 E CA 2.689 59.032 56.400 -0.094 0.000 0.800 439 E CB -0.734 28.940 29.700 -0.043 0.000 0.746 439 E HN -0.162 8.058 8.360 -0.078 0.094 0.452 440 A N -0.166 122.551 122.820 -0.172 0.000 1.858 440 A HA -0.229 4.039 4.320 -0.087 0.000 0.216 440 A C 2.297 179.684 177.584 -0.329 0.000 1.190 440 A CA 3.083 55.011 52.037 -0.181 0.000 0.617 440 A CB -0.463 18.436 19.000 -0.168 0.000 0.827 440 A HN -0.229 7.742 8.150 -0.163 0.081 0.443 441 V N -1.763 117.793 119.914 -0.596 0.000 2.270 441 V HA -0.644 2.462 4.120 -1.690 0.000 0.245 441 V C 2.278 178.061 176.094 -0.518 0.000 1.043 441 V CA 4.616 66.337 62.300 -0.965 0.000 1.014 441 V CB -0.242 31.002 31.823 -0.964 0.000 0.645 441 V HN -0.427 7.403 8.190 -0.599 0.000 0.447 442 K N -0.431 119.790 120.400 -0.298 0.000 2.057 442 K HA -0.294 3.958 4.320 -0.112 0.000 0.206 442 K C 2.609 179.190 176.600 -0.031 0.000 1.050 442 K CA 3.699 59.907 56.287 -0.131 0.000 0.935 442 K CB -0.256 32.181 32.500 -0.106 0.000 0.715 442 K HN 0.128 8.186 8.250 -0.319 0.000 0.439 443 K N -0.982 119.403 120.400 -0.026 0.000 2.097 443 K HA -0.213 4.128 4.320 0.035 0.000 0.205 443 K C 2.612 179.289 176.600 0.128 0.000 1.050 443 K CA 2.209 58.519 56.287 0.037 0.000 0.938 443 K CB -0.423 32.091 32.500 0.023 0.000 0.718 443 K HN -0.058 8.037 8.250 -0.077 0.110 0.442 444 L N -1.178 120.162 121.223 0.194 0.000 2.141 444 L HA -0.255 4.355 4.340 0.450 0.000 0.209 444 L C 1.733 178.911 176.870 0.513 0.000 1.094 444 L CA 3.107 58.215 54.840 0.448 0.000 0.763 444 L CB -0.780 41.593 42.059 0.524 0.000 0.908 444 L HN -0.332 7.956 8.230 0.097 0.000 0.437 445 T N 1.441 116.228 114.554 0.389 0.000 2.746 445 T HA -0.226 4.670 4.350 0.358 -0.331 0.267 445 T C 2.668 177.454 174.700 0.143 0.000 1.039 445 T CA 4.131 66.404 62.100 0.289 0.000 1.142 445 T CB -0.327 68.660 68.868 0.199 0.000 0.866 445 T HN -0.321 7.991 8.240 0.275 0.094 0.444 446 A N 0.948 123.832 122.820 0.106 0.000 2.015 446 A HA -0.086 4.257 4.320 0.037 0.000 0.219 446 A C 0.901 178.508 177.584 0.040 0.000 1.163 446 A CA 2.271 54.341 52.037 0.055 0.000 0.646 446 A CB -0.814 18.211 19.000 0.041 0.000 0.806 446 A HN 0.013 8.153 8.150 0.112 0.077 0.448 447 A N -4.478 118.388 122.820 0.078 0.000 2.167 447 A HA -0.051 4.267 4.320 -0.003 0.000 0.214 447 A C -0.197 177.284 177.584 -0.171 0.000 1.151 447 A CA 0.438 52.484 52.037 0.015 0.000 0.735 447 A CB 0.407 19.501 19.000 0.157 0.000 0.802 447 A HN -0.382 7.721 8.150 0.152 0.138 0.467 448 G N -4.809 103.913 108.800 -0.131 0.000 2.428 448 G HA2 -0.172 3.716 3.960 -0.121 0.000 0.199 448 G HA3 -0.172 3.580 3.960 -0.347 0.000 0.199 448 G C -0.093 174.679 174.900 -0.214 0.000 1.005 448 G CA -0.435 44.531 45.100 -0.224 0.000 0.671 448 G HN -0.533 7.571 8.290 0.008 0.191 0.485 449 F N 2.481 122.421 119.950 -0.016 0.000 2.563 449 F HA -0.124 4.463 4.527 -0.140 -0.144 0.363 449 F C 0.030 175.759 175.800 -0.119 0.000 1.123 449 F CA 0.768 58.695 58.000 -0.122 0.000 1.307 449 F CB -0.024 38.847 39.000 -0.215 0.000 1.115 449 F HN -0.292 7.919 8.300 -0.149 0.000 0.592 450 G N -0.496 108.289 108.800 -0.025 0.000 3.829 450 G HA2 0.217 4.257 3.960 0.133 0.000 0.279 450 G HA3 0.217 4.190 3.960 0.021 0.000 0.279 450 G C -1.326 173.514 174.900 -0.100 0.000 1.008 450 G CA 0.254 45.352 45.100 -0.003 0.000 0.840 450 G HN 0.044 8.315 8.290 -0.031 0.000 0.474 451 R N 0.363 120.647 120.500 -0.359 0.000 2.435 451 R HA 0.438 4.718 4.340 -0.101 0.000 0.308 451 R C -1.947 174.026 176.300 -0.546 0.000 0.975 451 R CA -1.797 54.134 56.100 -0.282 0.000 0.867 451 R CB 1.268 31.476 30.300 -0.154 0.000 1.171 451 R HN -0.112 7.849 8.270 -0.515 0.000 0.470 452 F N 2.798 122.754 119.950 0.011 0.000 2.577 452 F HA 0.856 5.584 4.527 -0.024 -0.215 0.318 452 F C -0.014 175.790 175.800 0.007 0.000 1.065 452 F CA -1.717 56.279 58.000 -0.006 0.000 0.929 452 F CB 3.868 42.857 39.000 -0.018 0.000 1.237 452 F HN 0.265 8.635 8.300 0.116 0.000 0.468 453 K N 1.287 121.813 120.400 0.210 0.000 2.565 453 K HA 0.379 4.776 4.320 0.128 0.000 0.249 453 K C -2.419 174.264 176.600 0.138 0.000 0.958 453 K CA -1.500 54.867 56.287 0.132 0.000 0.806 453 K CB 3.450 35.992 32.500 0.070 0.000 1.194 453 K HN 0.480 8.874 8.250 0.239 0.000 0.434 454 Q N 5.860 125.739 119.800 0.132 0.000 2.256 454 Q HA 0.723 5.332 4.340 0.152 -0.178 0.254 454 Q C -1.271 174.772 176.000 0.071 0.000 0.916 454 Q CA -0.797 55.084 55.803 0.131 0.000 0.932 454 Q CB 1.788 30.629 28.738 0.171 0.000 1.207 454 Q HN 0.263 8.606 8.270 0.122 0.000 0.426 455 A N 6.325 129.180 122.820 0.057 0.000 2.515 455 A HA 0.390 4.721 4.320 0.019 0.000 0.296 455 A C -2.772 174.820 177.584 0.014 0.000 1.094 455 A CA -1.153 50.901 52.037 0.028 0.000 0.718 455 A CB 4.012 23.028 19.000 0.026 0.000 1.307 455 A HN 1.062 9.257 8.150 0.075 0.000 0.408 456 N N 0.226 118.925 118.700 -0.001 0.000 2.238 456 N HA 0.814 5.806 4.740 -0.008 -0.257 0.302 456 N C -1.316 174.190 175.510 -0.007 0.000 1.072 456 N CA -0.588 52.455 53.050 -0.012 0.000 0.792 456 N CB 3.711 42.180 38.487 -0.030 0.000 1.425 456 N HN 0.178 8.557 8.380 -0.001 0.000 0.478 457 S N 2.118 117.815 115.700 -0.006 0.000 2.521 457 S HA 0.558 5.026 4.470 -0.004 0.000 0.295 457 S C -2.024 172.572 174.600 -0.007 0.000 1.098 457 S CA -2.495 55.702 58.200 -0.004 0.000 0.999 457 S CB 1.280 64.480 63.200 0.000 0.000 1.034 457 S HN 0.754 9.060 8.310 -0.006 0.000 0.483 458 P HA 0.443 5.150 4.420 -0.010 -0.293 0.266 458 P C -0.957 176.340 177.300 -0.006 0.000 1.215 458 P CA -0.316 62.780 63.100 -0.007 0.000 0.763 458 P CB 0.051 31.747 31.700 -0.006 0.000 0.806 459 S N 4.541 120.237 115.700 -0.006 0.000 2.704 459 S HA 0.384 4.852 4.470 -0.003 0.000 0.296 459 S C -0.954 173.643 174.600 -0.005 0.000 1.138 459 S CA -1.098 57.099 58.200 -0.005 0.000 0.875 459 S CB 2.253 65.451 63.200 -0.004 0.000 1.151 459 S HN -0.573 7.632 8.310 -0.008 0.100 0.500 460 T N 4.082 118.634 114.554 -0.004 0.000 2.946 460 T HA -0.009 4.339 4.350 -0.004 0.000 0.311 460 T C -0.038 174.659 174.700 -0.005 0.000 1.063 460 T CA -0.324 61.773 62.100 -0.004 0.000 1.139 460 T CB -0.698 68.169 68.868 -0.002 0.000 0.994 460 T HN 0.069 8.307 8.240 -0.003 0.000 0.547 461 P HA -0.265 4.150 4.420 -0.008 0.000 0.218 461 P C 1.428 178.725 177.300 -0.005 0.000 1.146 461 P CA 2.236 65.332 63.100 -0.006 0.000 0.813 461 P CB 0.028 31.724 31.700 -0.006 0.000 0.778 462 E N -2.976 117.222 120.200 -0.004 0.000 2.338 462 E HA -0.171 4.177 4.350 -0.003 0.000 0.197 462 E C 0.373 176.972 176.600 -0.002 0.000 1.007 462 E CA 1.692 58.090 56.400 -0.003 0.000 0.849 462 E CB -0.510 29.189 29.700 -0.002 0.000 0.774 462 E HN 0.293 8.608 8.360 -0.003 0.043 0.506 463 L N -4.480 116.741 121.223 -0.003 0.000 2.808 463 L HA 0.349 4.689 4.340 -0.000 0.000 0.246 463 L C -1.187 175.680 176.870 -0.005 0.000 1.153 463 L CA -0.843 53.996 54.840 -0.002 0.000 0.956 463 L CB -0.370 41.689 42.059 -0.000 0.000 1.270 463 L HN 0.080 8.136 8.230 -0.004 0.172 0.528 464 V N 1.221 121.131 119.914 -0.008 0.000 2.540 464 V HA -0.385 3.931 4.120 -0.015 -0.206 0.297 464 V C 1.192 177.277 176.094 -0.015 0.000 1.024 464 V CA 2.301 64.593 62.300 -0.013 0.000 1.105 464 V CB -0.501 31.313 31.823 -0.015 0.000 0.938 464 V HN -0.522 7.479 8.190 -0.007 0.185 0.482 465 G N 8.218 117.005 108.800 -0.022 0.000 2.176 465 G HA2 -0.318 3.615 3.960 -0.045 0.000 0.253 465 G HA3 -0.318 3.629 3.960 -0.022 0.000 0.253 465 G C -1.452 173.443 174.900 -0.009 0.000 0.979 465 G CA 0.400 45.484 45.100 -0.026 0.000 0.641 465 G HN 0.721 8.995 8.290 -0.026 0.000 0.530 466 K N -0.867 119.533 120.400 -0.001 0.000 2.208 466 K HA 0.411 4.746 4.320 0.024 0.000 0.247 466 K C -1.250 175.362 176.600 0.021 0.000 0.953 466 K CA -2.073 54.222 56.287 0.014 0.000 0.837 466 K CB 3.197 35.703 32.500 0.011 0.000 1.131 466 K HN -0.483 7.693 8.250 -0.005 0.071 0.431 467 V N 1.834 121.771 119.914 0.038 0.000 2.583 467 V HA -0.041 4.203 4.120 0.045 -0.097 0.287 467 V C 1.170 177.280 176.094 0.026 0.000 1.051 467 V CA 0.427 62.754 62.300 0.045 0.000 1.010 467 V CB 0.414 32.276 31.823 0.065 0.000 0.988 467 V HN 0.503 8.718 8.190 0.042 0.000 0.478 468 I N 1.933 122.516 120.570 0.021 0.000 3.860 468 I HA 0.182 4.359 4.170 0.012 0.000 0.319 468 I C -0.241 175.883 176.117 0.012 0.000 1.279 468 I CA -1.705 59.603 61.300 0.013 0.000 1.220 468 I CB -0.581 37.424 38.000 0.009 0.000 1.027 468 I HN 0.125 8.349 8.210 0.024 0.000 0.428 469 G N 0.403 109.212 108.800 0.016 0.000 2.334 469 G HA2 -0.163 3.802 3.960 0.009 0.000 0.249 469 G HA3 -0.163 3.801 3.960 0.006 0.000 0.249 469 G C -2.576 172.331 174.900 0.012 0.000 1.327 469 G CA 0.441 45.547 45.100 0.010 0.000 0.979 469 G HN -0.852 7.403 8.290 0.023 0.048 0.471 470 T N -2.754 111.801 114.554 0.001 0.000 2.942 470 T HA 0.555 4.998 4.350 0.012 -0.086 0.289 470 T C -0.603 174.094 174.700 -0.005 0.000 1.044 470 T CA -2.342 59.756 62.100 -0.003 0.000 1.023 470 T CB 3.054 71.904 68.868 -0.030 0.000 1.123 470 T HN -0.053 8.185 8.240 -0.004 0.000 0.512 471 N N 1.934 120.632 118.700 -0.004 0.000 2.109 471 N HA 0.032 4.771 4.740 -0.002 0.000 0.188 471 N C -1.119 174.382 175.510 -0.014 0.000 1.034 471 N CA 1.906 54.953 53.050 -0.005 0.000 0.846 471 N CB -0.292 38.195 38.487 0.000 0.000 1.010 471 N HN 0.395 8.668 8.380 0.001 0.107 0.425 472 P HA 0.256 4.663 4.420 -0.021 0.000 0.274 472 P C -2.310 174.972 177.300 -0.031 0.000 1.231 472 P CA -1.784 61.297 63.100 -0.031 0.000 0.790 472 P CB -0.956 30.715 31.700 -0.048 0.000 0.951 473 P HA -0.051 4.362 4.420 -0.012 0.000 0.267 473 P C 0.309 177.597 177.300 -0.021 0.000 1.209 473 P CA 0.217 63.308 63.100 -0.015 0.000 0.763 473 P CB 0.604 32.301 31.700 -0.006 0.000 0.816 474 A N 5.536 128.344 122.820 -0.020 0.000 2.066 474 A HA -0.245 4.047 4.320 -0.048 0.000 0.218 474 A C 0.750 178.336 177.584 0.003 0.000 1.157 474 A CA 2.650 54.674 52.037 -0.022 0.000 0.670 474 A CB -0.271 18.720 19.000 -0.016 0.000 0.804 474 A HN 0.521 8.662 8.150 -0.014 0.000 0.453 475 N N -5.883 112.821 118.700 0.007 0.000 2.461 475 N HA -0.141 4.613 4.740 0.023 0.000 0.188 475 N C -0.602 174.921 175.510 0.022 0.000 1.134 475 N CA 0.633 53.693 53.050 0.017 0.000 0.878 475 N CB -0.077 38.418 38.487 0.012 0.000 0.972 475 N HN 0.007 8.341 8.380 0.002 0.047 0.456 476 Q N 0.999 120.811 119.800 0.019 0.000 2.214 476 Q HA 0.134 4.488 4.340 0.024 0.000 0.251 476 Q C -1.424 174.606 176.000 0.050 0.000 0.936 476 Q CA -0.762 55.056 55.803 0.025 0.000 0.894 476 Q CB 2.140 30.886 28.738 0.014 0.000 1.252 476 Q HN -0.753 7.325 8.270 0.010 0.199 0.448 477 T N 6.640 121.227 114.554 0.055 0.000 2.739 477 T HA 0.108 4.685 4.350 0.117 -0.158 0.298 477 T C -0.696 174.061 174.700 0.096 0.000 0.929 477 T CA -0.070 62.079 62.100 0.082 0.000 1.014 477 T CB -0.048 68.850 68.868 0.051 0.000 0.914 477 T HN 0.220 8.483 8.240 0.039 0.000 0.509 478 S N 7.006 122.810 115.700 0.174 0.000 2.549 478 S HA 0.292 4.822 4.470 0.100 0.000 0.297 478 S C -0.906 173.845 174.600 0.252 0.000 1.115 478 S CA -1.756 56.553 58.200 0.183 0.000 1.059 478 S CB 2.488 65.763 63.200 0.124 0.000 1.046 478 S HN 0.369 8.836 8.310 0.262 0.000 0.506 479 A N 2.866 125.769 122.820 0.138 0.000 2.406 479 A HA -0.045 4.425 4.320 0.013 -0.143 0.243 479 A C 1.786 179.422 177.584 0.087 0.000 1.082 479 A CA 0.029 52.105 52.037 0.065 0.000 0.786 479 A CB 0.695 19.709 19.000 0.024 0.000 1.029 479 A HN 0.568 8.776 8.150 0.097 0.000 0.495 480 I N -0.126 120.408 120.570 -0.060 0.000 2.286 480 I HA -0.330 3.688 4.170 -0.253 0.000 0.248 480 I C 1.375 177.489 176.117 -0.006 0.000 1.115 480 I CA 2.487 63.718 61.300 -0.114 0.000 1.392 480 I CB -1.312 36.596 38.000 -0.154 0.000 1.065 480 I HN 0.474 8.633 8.210 -0.086 0.000 0.418 481 T N -6.324 108.225 114.554 -0.008 0.000 3.144 481 T HA -0.118 4.217 4.350 -0.024 0.000 0.249 481 T C -0.281 174.413 174.700 -0.010 0.000 1.089 481 T CA -0.549 61.543 62.100 -0.014 0.000 0.989 481 T CB -0.391 68.465 68.868 -0.020 0.000 0.992 481 T HN -0.133 8.080 8.240 -0.014 0.018 0.540 482 N N 2.286 120.997 118.700 0.019 0.000 2.529 482 N HA -0.054 4.678 4.740 -0.013 0.000 0.278 482 N C -0.967 174.505 175.510 -0.064 0.000 1.146 482 N CA 0.005 53.053 53.050 -0.003 0.000 0.980 482 N CB 1.312 39.818 38.487 0.030 0.000 1.124 482 N HN -0.433 7.784 8.380 0.067 0.204 0.458 483 V N 4.002 123.870 119.914 -0.077 0.000 2.405 483 V HA -0.106 4.069 4.120 -0.164 -0.153 0.264 483 V C -0.138 175.873 176.094 -0.139 0.000 1.048 483 V CA -0.179 62.053 62.300 -0.112 0.000 0.966 483 V CB -0.626 31.164 31.823 -0.056 0.000 1.015 483 V HN 0.225 8.385 8.190 -0.050 0.000 0.477 484 V N 9.385 129.154 119.914 -0.242 0.000 2.408 484 V HA 0.015 4.033 4.120 -0.170 0.000 0.267 484 V C -1.215 174.864 176.094 -0.025 0.000 1.047 484 V CA -0.447 61.733 62.300 -0.201 0.000 0.937 484 V CB 0.759 32.361 31.823 -0.368 0.000 0.999 484 V HN 0.900 8.758 8.190 -0.379 0.105 0.472 485 I N 8.186 128.751 120.570 -0.007 0.000 2.301 485 I HA 0.364 4.814 4.170 0.074 -0.236 0.292 485 I C -0.653 175.499 176.117 0.058 0.000 1.046 485 I CA -0.874 60.450 61.300 0.041 0.000 1.282 485 I CB 0.516 38.528 38.000 0.019 0.000 1.409 485 I HN 0.391 8.577 8.210 -0.041 0.000 0.484 486 I N 9.077 129.711 120.570 0.106 0.000 2.315 486 I HA 0.307 4.518 4.170 0.069 0.000 0.291 486 I C -2.247 173.925 176.117 0.091 0.000 1.006 486 I CA -2.558 58.802 61.300 0.101 0.000 1.265 486 I CB 1.661 39.732 38.000 0.119 0.000 1.387 486 I HN 0.785 9.078 8.210 0.138 0.000 0.475 487 I N 6.295 126.903 120.570 0.062 0.000 2.339 487 I HA 0.864 5.237 4.170 0.046 -0.176 0.290 487 I C -1.404 174.739 176.117 0.044 0.000 0.994 487 I CA -2.370 58.957 61.300 0.045 0.000 1.191 487 I CB 0.991 39.006 38.000 0.025 0.000 1.343 487 I HN -0.029 8.212 8.210 0.051 0.000 0.458 488 V N 6.702 126.633 119.914 0.029 0.000 2.481 488 V HA 0.173 4.311 4.120 0.030 0.000 0.286 488 V C -0.406 175.684 176.094 -0.007 0.000 1.042 488 V CA -1.037 61.269 62.300 0.009 0.000 0.928 488 V CB 1.379 33.176 31.823 -0.043 0.000 0.986 488 V HN 0.849 8.944 8.190 0.022 0.108 0.462 489 G N 5.293 114.090 108.800 -0.005 0.000 2.351 489 G HA2 0.267 4.415 3.960 -0.007 0.000 0.287 489 G HA3 0.267 4.225 3.960 -0.005 0.000 0.287 489 G C -2.066 172.823 174.900 -0.019 0.000 1.159 489 G CA -0.379 44.716 45.100 -0.009 0.000 0.929 489 G HN 1.029 9.211 8.290 0.001 0.109 0.435 490 S N 5.634 121.322 115.700 -0.020 0.000 2.619 490 S HA 0.401 4.856 4.470 -0.025 0.000 0.280 490 S C -1.268 173.322 174.600 -0.018 0.000 1.150 490 S CA -0.688 57.497 58.200 -0.024 0.000 0.978 490 S CB 3.437 66.616 63.200 -0.035 0.000 1.041 490 S HN 0.301 8.602 8.310 -0.016 0.000 0.485 491 G N 0.000 108.790 108.800 -0.016 0.000 5.446 491 G HA2 0.000 nan 3.960 nan 0.000 0.244 491 G HA3 0.000 4.113 3.960 -0.011 -0.159 0.244 491 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 491 G HN 0.000 8.279 8.290 -0.018 0.000 0.925