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 3q0c_1_A DATA FIRST_RESID 362 DATA SEQUENCE QIIGTVPGVE VGDEFQYRME LNLLGIHRPS QSGIDYMKDD GGELVATSIV DATA SEQUENCE SSGGYNDVLD NSDVLIYTGQ GGNVXXXXXX XPPKDQQLVT GNLALKNSIN DATA SEQUENCE KKNPVRVIRG IXXXXXXXXX XXKNYVYDGL YLVEEYWEET GSHGKLVFKF DATA SEQUENCE KLRRIPGQPE LP 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 362 Q HA 0.000 nan 4.340 nan 0.000 0.214 362 Q C 0.000 175.968 176.000 -0.054 0.000 1.003 362 Q CA 0.000 55.759 55.803 -0.073 0.000 1.022 362 Q CB 0.000 28.688 28.738 -0.083 0.000 1.108 363 I N 1.777 122.317 120.570 -0.050 0.000 2.519 363 I HA 0.328 4.498 4.170 0.001 0.000 0.287 363 I C 0.728 176.830 176.117 -0.025 0.000 1.047 363 I CA -0.315 60.963 61.300 -0.036 0.000 1.381 363 I CB 0.919 38.897 38.000 -0.038 0.000 1.417 363 I HN 0.306 nan 8.210 nan 0.000 0.540 364 I N 5.078 125.640 120.570 -0.013 0.000 2.353 364 I HA 0.516 4.687 4.170 0.001 0.000 0.293 364 I C 0.829 176.953 176.117 0.012 0.000 0.992 364 I CA 0.126 61.426 61.300 0.000 0.000 1.268 364 I CB 1.083 39.084 38.000 0.001 0.000 1.387 364 I HN 0.919 nan 8.210 nan 0.000 0.478 365 G N 4.536 113.354 108.800 0.031 0.000 2.508 365 G HA2 -0.200 3.761 3.960 0.001 0.000 0.220 365 G HA3 -0.200 3.761 3.960 0.001 0.000 0.220 365 G C -0.130 174.805 174.900 0.059 0.000 1.287 365 G CA -0.714 44.418 45.100 0.052 0.000 0.916 365 G HN 0.530 nan 8.290 nan 0.000 0.574 366 T N 0.425 115.020 114.554 0.067 0.000 2.928 366 T HA 0.425 4.776 4.350 0.001 0.000 0.305 366 T C 0.483 175.177 174.700 -0.009 0.000 1.035 366 T CA 0.456 62.591 62.100 0.057 0.000 1.145 366 T CB 0.913 69.826 68.868 0.076 0.000 0.963 366 T HN 0.994 nan 8.240 nan 0.000 0.545 367 V N 7.832 127.703 119.914 -0.071 0.000 2.398 367 V HA 0.297 4.417 4.120 0.001 0.000 0.286 367 V C -2.039 174.015 176.094 -0.068 0.000 1.026 367 V CA -2.196 60.054 62.300 -0.083 0.000 0.868 367 V CB 1.413 33.157 31.823 -0.132 0.000 0.982 367 V HN 0.731 nan 8.190 nan 0.000 0.443 368 P HA 0.075 nan 4.420 nan 0.000 0.259 368 P C 1.051 178.339 177.300 -0.019 0.000 1.163 368 P CA 1.800 64.888 63.100 -0.021 0.000 0.760 368 P CB 0.249 31.938 31.700 -0.018 0.000 0.762 369 G N 1.746 110.543 108.800 -0.004 0.000 2.284 369 G HA2 -0.254 3.706 3.960 0.001 0.000 0.247 369 G HA3 -0.254 3.706 3.960 0.001 0.000 0.247 369 G C 0.092 175.001 174.900 0.016 0.000 1.012 369 G CA 0.066 45.171 45.100 0.008 0.000 0.618 369 G HN 0.546 nan 8.290 nan 0.000 0.521 370 V N 2.686 122.591 119.914 -0.016 0.000 2.356 370 V HA 0.493 4.613 4.120 0.001 0.000 0.258 370 V C 0.144 176.237 176.094 -0.001 0.000 1.065 370 V CA -0.620 61.661 62.300 -0.031 0.000 0.935 370 V CB 1.193 32.897 31.823 -0.199 0.000 1.061 370 V HN 0.310 nan 8.190 nan 0.000 0.484 371 E N 2.830 123.089 120.200 0.099 0.000 2.248 371 E HA 0.423 4.773 4.350 0.001 0.000 0.272 371 E C -0.174 176.630 176.600 0.340 0.000 1.008 371 E CA -0.812 55.691 56.400 0.173 0.000 0.856 371 E CB 2.244 32.006 29.700 0.103 0.000 1.120 371 E HN 0.347 nan 8.360 nan 0.000 0.397 372 V N 1.507 121.628 119.914 0.344 0.000 2.694 372 V HA 0.176 4.296 4.120 0.001 0.000 0.306 372 V C 1.560 177.748 176.094 0.158 0.000 1.054 372 V CA 1.934 64.384 62.300 0.251 0.000 1.161 372 V CB 0.279 32.148 31.823 0.077 0.000 0.916 372 V HN 1.024 nan 8.190 nan 0.000 0.490 373 G N 3.722 112.604 108.800 0.136 0.000 2.241 373 G HA2 -0.203 3.758 3.960 0.001 0.000 0.244 373 G HA3 -0.203 3.758 3.960 0.001 0.000 0.244 373 G C -0.020 174.911 174.900 0.051 0.000 0.998 373 G CA 0.063 45.208 45.100 0.075 0.000 0.621 373 G HN 0.697 nan 8.290 nan 0.000 0.519 374 D N 2.005 122.456 120.400 0.084 0.000 2.493 374 D HA 0.447 5.087 4.640 0.001 0.000 0.240 374 D C 0.783 176.905 176.300 -0.297 0.000 1.142 374 D CA 0.687 54.630 54.000 -0.095 0.000 0.872 374 D CB 0.616 41.408 40.800 -0.014 0.000 1.173 374 D HN 0.609 nan 8.370 nan 0.000 0.467 375 E N 0.920 120.774 120.200 -0.577 0.000 2.232 375 E HA 0.669 5.019 4.350 0.001 0.000 0.264 375 E C -0.705 175.278 176.600 -1.029 0.000 0.973 375 E CA -0.740 55.349 56.400 -0.518 0.000 0.849 375 E CB 1.409 30.983 29.700 -0.211 0.000 1.198 375 E HN 0.253 nan 8.360 nan 0.000 0.407 376 F N -0.162 119.848 119.950 0.101 0.000 2.654 376 F HA 0.186 4.713 4.527 0.000 0.000 0.308 376 F C 0.858 176.721 175.800 0.105 0.000 1.108 376 F CA -0.722 57.339 58.000 0.103 0.000 0.957 376 F CB 1.610 40.680 39.000 0.115 0.000 1.309 376 F HN 0.367 nan 8.300 nan 0.000 0.446 377 Q N 0.379 120.293 119.800 0.190 0.000 2.297 377 Q HA 0.172 4.513 4.340 0.001 0.000 0.203 377 Q C -1.037 174.821 176.000 -0.236 0.000 0.931 377 Q CA 0.966 56.692 55.803 -0.129 0.000 0.885 377 Q CB 0.516 29.061 28.738 -0.322 0.000 0.991 377 Q HN 0.654 nan 8.270 nan 0.000 0.498 378 Y N -0.856 119.617 120.300 0.288 0.000 2.492 378 Y HA 0.352 4.903 4.550 0.000 0.000 0.346 378 Y C 0.535 176.465 175.900 0.050 0.000 0.997 378 Y CA -1.154 57.068 58.100 0.204 0.000 1.025 378 Y CB 1.209 39.741 38.460 0.120 0.000 1.263 378 Y HN -0.153 nan 8.280 nan 0.000 0.454 379 R N 0.893 121.482 120.500 0.148 0.000 2.154 379 R HA -0.152 4.188 4.340 0.001 0.000 0.248 379 R C 1.456 177.729 176.300 -0.044 0.000 1.155 379 R CA 1.406 57.450 56.100 -0.094 0.000 0.979 379 R CB -0.138 30.153 30.300 -0.015 0.000 0.869 379 R HN 0.729 nan 8.270 nan 0.000 0.452 380 M N 0.420 120.045 119.600 0.043 0.000 2.349 380 M HA -0.048 4.432 4.480 0.001 0.000 0.266 380 M C 1.742 178.040 176.300 -0.004 0.000 1.076 380 M CA 1.142 56.445 55.300 0.004 0.000 1.126 380 M CB -0.515 32.086 32.600 0.002 0.000 1.392 380 M HN 0.162 nan 8.290 nan 0.000 0.440 381 E N 0.415 120.642 120.200 0.045 0.000 2.118 381 E HA -0.171 4.180 4.350 0.001 0.000 0.195 381 E C 2.085 178.592 176.600 -0.155 0.000 0.992 381 E CA 1.016 57.431 56.400 0.026 0.000 0.804 381 E CB -0.226 29.578 29.700 0.174 0.000 0.741 381 E HN 0.467 nan 8.360 nan 0.000 0.458 382 L N 1.383 122.445 121.223 -0.269 0.000 2.056 382 L HA -0.183 4.157 4.340 0.001 0.000 0.207 382 L C 2.571 179.314 176.870 -0.212 0.000 1.078 382 L CA 0.835 55.450 54.840 -0.376 0.000 0.749 382 L CB -0.684 41.171 42.059 -0.340 0.000 0.901 382 L HN 0.216 nan 8.230 nan 0.000 0.433 383 N N 0.893 119.509 118.700 -0.140 0.000 2.084 383 N HA -0.194 4.547 4.740 0.001 0.000 0.190 383 N C 1.897 177.348 175.510 -0.098 0.000 1.030 383 N CA 1.504 54.487 53.050 -0.113 0.000 0.849 383 N CB -0.022 38.411 38.487 -0.090 0.000 1.012 383 N HN 0.098 nan 8.380 nan 0.000 0.423 384 L N 1.574 122.751 121.223 -0.078 0.000 2.012 384 L HA -0.080 4.261 4.340 0.001 0.000 0.210 384 L C 2.390 179.223 176.870 -0.062 0.000 1.073 384 L CA 1.198 56.006 54.840 -0.053 0.000 0.748 384 L CB -1.251 40.796 42.059 -0.021 0.000 0.891 384 L HN 0.262 nan 8.230 nan 0.000 0.431 385 L N -1.120 120.050 121.223 -0.087 0.000 2.465 385 L HA 0.059 4.399 4.340 0.001 0.000 0.224 385 L C 1.546 178.353 176.870 -0.105 0.000 1.145 385 L CA 0.689 55.477 54.840 -0.086 0.000 0.834 385 L CB -0.647 41.350 42.059 -0.102 0.000 0.944 385 L HN 0.583 nan 8.230 nan 0.000 0.451 386 G N -0.056 108.674 108.800 -0.116 0.000 2.141 386 G HA2 -0.293 3.668 3.960 0.001 0.000 0.242 386 G HA3 -0.293 3.668 3.960 0.001 0.000 0.242 386 G C 0.794 175.620 174.900 -0.123 0.000 0.982 386 G CA 0.430 45.464 45.100 -0.109 0.000 0.662 386 G HN 0.343 nan 8.290 nan 0.000 0.527 387 I N -0.694 119.780 120.570 -0.161 0.000 2.163 387 I HA 0.053 4.224 4.170 0.001 0.000 0.240 387 I C 1.251 177.340 176.117 -0.047 0.000 1.081 387 I CA 1.351 62.551 61.300 -0.166 0.000 1.353 387 I CB -0.007 37.815 38.000 -0.296 0.000 1.054 387 I HN 0.367 nan 8.210 nan 0.000 0.407 388 H N 0.135 119.092 119.070 -0.189 0.000 3.017 388 H HA 0.328 4.884 4.556 0.000 0.000 0.340 388 H C 0.235 175.478 175.328 -0.141 0.000 1.014 388 H CA -0.542 55.415 56.048 -0.151 0.000 1.341 388 H CB 1.470 31.133 29.762 -0.164 0.000 1.739 388 H HN 0.015 nan 8.280 nan 0.000 0.506 389 R N 2.600 122.846 120.500 -0.423 0.000 2.062 389 R HA 0.061 4.401 4.340 0.001 0.000 0.226 389 R C -1.643 174.489 176.300 -0.280 0.000 1.125 389 R CA 0.049 55.971 56.100 -0.297 0.000 0.966 389 R CB -0.996 29.152 30.300 -0.254 0.000 0.861 389 R HN 0.404 nan 8.270 nan 0.000 0.433 390 P HA -0.045 nan 4.420 nan 0.000 0.266 390 P C 0.250 177.507 177.300 -0.072 0.000 1.195 390 P CA 0.648 63.633 63.100 -0.191 0.000 0.768 390 P CB 0.946 32.548 31.700 -0.163 0.000 0.838 391 S N 1.444 117.125 115.700 -0.032 0.000 2.436 391 S HA -0.134 4.337 4.470 0.001 0.000 0.228 391 S C 1.507 176.133 174.600 0.043 0.000 1.014 391 S CA 0.925 59.125 58.200 0.000 0.000 0.950 391 S CB -0.269 62.928 63.200 -0.005 0.000 0.784 391 S HN 0.579 nan 8.310 nan 0.000 0.504 392 Q N 0.129 119.964 119.800 0.058 0.000 2.546 392 Q HA 0.306 4.647 4.340 0.001 0.000 0.226 392 Q C 0.425 176.500 176.000 0.126 0.000 0.769 392 Q CA 0.074 55.931 55.803 0.089 0.000 0.954 392 Q CB 0.702 29.482 28.738 0.069 0.000 1.319 392 Q HN 0.441 nan 8.270 nan 0.000 0.534 393 S N -0.402 115.367 115.700 0.116 0.000 2.558 393 S HA 0.112 4.582 4.470 0.001 0.000 0.288 393 S C 1.152 175.891 174.600 0.231 0.000 1.318 393 S CA 0.527 58.816 58.200 0.147 0.000 1.056 393 S CB 1.100 64.367 63.200 0.112 0.000 0.853 393 S HN 0.485 nan 8.310 nan 0.000 0.505 394 G N 3.966 112.897 108.800 0.218 0.000 2.511 394 G HA2 0.141 4.102 3.960 0.001 0.000 0.217 394 G HA3 0.141 4.102 3.960 0.001 0.000 0.217 394 G C 0.333 175.390 174.900 0.262 0.000 1.133 394 G CA 0.248 45.492 45.100 0.241 0.000 0.792 394 G HN 0.705 nan 8.290 nan 0.000 0.539 395 I N 0.559 121.272 120.570 0.238 0.000 2.433 395 I HA 0.343 4.513 4.170 0.001 0.000 0.292 395 I C -1.399 174.845 176.117 0.211 0.000 1.001 395 I CA -0.926 60.490 61.300 0.193 0.000 1.119 395 I CB 2.251 40.280 38.000 0.048 0.000 1.289 395 I HN -0.197 nan 8.210 nan 0.000 0.438 396 D N 5.635 126.147 120.400 0.186 0.000 2.256 396 D HA 0.519 5.159 4.640 0.001 0.000 0.246 396 D C -1.243 175.135 176.300 0.129 0.000 1.042 396 D CA -0.045 53.964 54.000 0.014 0.000 0.841 396 D CB 1.281 41.903 40.800 -0.297 0.000 1.223 396 D HN 0.423 nan 8.370 nan 0.000 0.470 397 Y N 0.702 120.938 120.300 -0.107 0.000 2.818 397 Y HA 0.709 5.259 4.550 0.001 0.000 0.322 397 Y C -0.604 175.247 175.900 -0.082 0.000 1.323 397 Y CA -1.205 56.840 58.100 -0.091 0.000 1.090 397 Y CB 1.127 39.531 38.460 -0.094 0.000 1.328 397 Y HN 0.391 nan 8.280 nan 0.000 0.482 398 M N -0.440 119.155 119.600 -0.009 0.000 3.331 398 M HA 0.871 5.351 4.480 0.001 0.000 0.281 398 M C -1.638 174.677 176.300 0.025 0.000 1.338 398 M CA -1.021 54.224 55.300 -0.092 0.000 0.827 398 M CB 1.317 33.863 32.600 -0.089 0.000 1.674 398 M HN 0.877 nan 8.290 nan 0.000 0.477 399 K N 0.114 120.508 120.400 -0.010 0.000 2.098 399 K HA 0.694 5.014 4.320 0.001 0.000 0.261 399 K C -0.596 176.004 176.600 -0.000 0.000 0.987 399 K CA 0.225 56.518 56.287 0.010 0.000 0.916 399 K CB 0.289 32.788 32.500 -0.001 0.000 1.039 399 K HN 0.866 nan 8.250 nan 0.000 0.455 400 D N -0.804 119.598 120.400 0.003 0.000 2.549 400 D HA 0.479 5.120 4.640 0.001 0.000 0.270 400 D C 0.914 177.212 176.300 -0.004 0.000 1.181 400 D CA 0.271 54.270 54.000 -0.002 0.000 1.070 400 D CB 0.327 41.127 40.800 -0.000 0.000 1.154 400 D HN 0.823 nan 8.370 nan 0.000 0.602 401 D N -1.735 118.662 120.400 -0.004 0.000 2.403 401 D HA 0.413 5.053 4.640 0.001 0.000 0.260 401 D C 1.106 177.404 176.300 -0.003 0.000 1.243 401 D CA 0.945 54.942 54.000 -0.005 0.000 0.918 401 D CB -0.688 nan 40.800 nan 0.000 0.939 401 D HN 0.848 nan 8.370 nan 0.000 0.507 402 G N -2.535 106.264 108.800 -0.002 0.000 4.250 402 G HA2 0.460 4.420 3.960 0.001 0.000 0.242 402 G HA3 0.460 4.420 3.960 0.001 0.000 0.242 402 G C 1.225 176.124 174.900 -0.000 0.000 1.075 402 G CA 0.594 45.693 45.100 -0.001 0.000 0.846 402 G HN 1.373 nan 8.290 nan 0.000 0.445 403 G N -1.063 107.737 108.800 0.000 0.000 2.162 403 G HA2 0.171 4.131 3.960 0.001 0.000 0.260 403 G HA3 0.171 4.131 3.960 0.001 0.000 0.260 403 G C 0.270 175.175 174.900 0.007 0.000 0.976 403 G CA 1.198 46.300 45.100 0.003 0.000 0.655 403 G HN 1.411 nan 8.290 nan 0.000 0.533 404 E N 0.474 120.676 120.200 0.005 0.000 2.331 404 E HA 0.727 5.078 4.350 0.001 0.000 0.272 404 E C 0.677 177.284 176.600 0.011 0.000 1.036 404 E CA -0.393 56.008 56.400 0.001 0.000 0.864 404 E CB 0.582 30.278 29.700 -0.007 0.000 1.035 404 E HN 0.795 nan 8.360 nan 0.000 0.408 405 L N 1.317 122.546 121.223 0.010 0.000 2.416 405 L HA 0.467 4.807 4.340 0.001 0.000 0.272 405 L C 0.425 177.298 176.870 0.006 0.000 1.161 405 L CA -0.428 54.438 54.840 0.044 0.000 0.845 405 L CB 0.678 42.734 42.059 -0.005 0.000 1.119 405 L HN 0.650 nan 8.230 nan 0.000 0.464 406 V N 0.252 120.196 119.914 0.050 0.000 3.007 406 V HA 0.884 5.004 4.120 0.001 0.000 0.311 406 V C -0.247 175.871 176.094 0.040 0.000 1.120 406 V CA -0.893 61.412 62.300 0.008 0.000 0.980 406 V CB 1.731 33.555 31.823 0.002 0.000 1.033 406 V HN 0.802 nan 8.190 nan 0.000 0.429 407 A N 2.089 124.898 122.820 -0.020 0.000 2.310 407 A HA 0.735 5.055 4.320 0.001 0.000 0.299 407 A C 0.957 178.537 177.584 -0.007 0.000 1.147 407 A CA 0.185 52.211 52.037 -0.018 0.000 0.818 407 A CB 1.163 20.092 19.000 -0.118 0.000 1.096 407 A HN 1.792 nan 8.150 nan 0.000 0.495 408 T N -1.979 112.582 114.554 0.011 0.000 2.964 408 T HA 0.395 4.745 4.350 0.001 0.000 0.249 408 T C 0.426 175.142 174.700 0.026 0.000 1.000 408 T CA 0.779 62.885 62.100 0.009 0.000 0.992 408 T CB -0.364 68.500 68.868 -0.006 0.000 1.087 408 T HN 1.691 nan 8.240 nan 0.000 0.489 409 S N 0.889 116.616 115.700 0.044 0.000 2.565 409 S HA 0.667 5.138 4.470 0.001 0.000 0.274 409 S C -1.279 173.328 174.600 0.011 0.000 1.144 409 S CA -1.191 57.046 58.200 0.062 0.000 0.849 409 S CB 1.235 64.550 63.200 0.192 0.000 1.103 409 S HN 0.900 nan 8.310 nan 0.000 0.455 410 I N -1.413 119.024 120.570 -0.222 0.000 2.865 410 I HA 0.932 5.102 4.170 0.001 0.000 0.302 410 I C -1.556 174.277 176.117 -0.473 0.000 1.140 410 I CA -1.444 59.616 61.300 -0.399 0.000 1.021 410 I CB 2.129 39.656 38.000 -0.788 0.000 1.233 410 I HN 0.487 nan 8.210 nan 0.000 0.427 411 V N 2.684 122.388 119.914 -0.350 0.000 2.448 411 V HA 0.455 4.575 4.120 0.001 0.000 0.295 411 V C -0.096 176.077 176.094 0.131 0.000 1.025 411 V CA -0.404 61.792 62.300 -0.173 0.000 0.859 411 V CB 1.545 33.249 31.823 -0.198 0.000 0.988 411 V HN 0.803 nan 8.190 nan 0.000 0.431 412 S N 2.401 118.189 115.700 0.147 0.000 2.601 412 S HA 0.419 4.889 4.470 0.001 0.000 0.312 412 S C 0.606 175.313 174.600 0.178 0.000 1.107 412 S CA -0.008 58.344 58.200 0.252 0.000 1.129 412 S CB 0.757 64.091 63.200 0.224 0.000 0.982 412 S HN 0.959 nan 8.310 nan 0.000 0.469 413 S N 2.246 118.058 115.700 0.187 0.000 2.701 413 S HA 0.475 4.945 4.470 0.001 0.000 0.242 413 S C 1.218 175.873 174.600 0.093 0.000 1.025 413 S CA 0.141 58.425 58.200 0.141 0.000 1.016 413 S CB 0.575 63.907 63.200 0.221 0.000 0.977 413 S HN 1.443 nan 8.310 nan 0.000 0.546 414 G N 0.737 109.601 108.800 0.107 0.000 2.184 414 G HA2 -0.162 3.799 3.960 0.001 0.000 0.206 414 G HA3 -0.162 3.799 3.960 0.001 0.000 0.206 414 G C 1.001 175.945 174.900 0.074 0.000 0.995 414 G CA -0.035 45.110 45.100 0.075 0.000 0.651 414 G HN 0.917 nan 8.290 nan 0.000 0.511 415 G N -0.703 108.172 108.800 0.125 0.000 2.479 415 G HA2 0.259 4.220 3.960 0.001 0.000 0.220 415 G HA3 0.259 4.220 3.960 0.001 0.000 0.220 415 G C 0.682 175.531 174.900 -0.085 0.000 1.115 415 G CA 1.531 46.675 45.100 0.073 0.000 0.757 415 G HN 0.620 nan 8.290 nan 0.000 0.560 416 Y N -2.203 118.076 120.300 -0.034 0.000 2.965 416 Y HA 0.408 4.958 4.550 0.001 0.000 0.310 416 Y C -0.231 175.648 175.900 -0.034 0.000 1.480 416 Y CA -1.346 56.725 58.100 -0.049 0.000 1.094 416 Y CB 0.884 39.280 38.460 -0.107 0.000 1.377 416 Y HN -0.260 nan 8.280 nan 0.000 0.514 417 N N 1.904 120.703 118.700 0.165 0.000 3.322 417 N HA 0.115 4.856 4.740 0.001 0.000 0.290 417 N C -1.554 173.998 175.510 0.069 0.000 1.297 417 N CA 0.015 53.120 53.050 0.092 0.000 1.167 417 N CB -0.295 38.240 38.487 0.080 0.000 1.434 417 N HN 0.476 nan 8.380 nan 0.000 0.526 418 D N 0.016 120.452 120.400 0.061 0.000 2.304 418 D HA 0.120 4.761 4.640 0.001 0.000 0.247 418 D C 0.335 176.681 176.300 0.078 0.000 1.089 418 D CA -0.120 53.912 54.000 0.053 0.000 0.910 418 D CB 2.162 43.006 40.800 0.072 0.000 1.199 418 D HN -0.075 nan 8.370 nan 0.000 0.426 419 V N 2.885 122.854 119.914 0.092 0.000 2.320 419 V HA 0.107 4.227 4.120 0.001 0.000 0.265 419 V C 0.060 176.211 176.094 0.095 0.000 1.048 419 V CA -0.453 61.904 62.300 0.094 0.000 0.865 419 V CB 0.609 32.498 31.823 0.110 0.000 1.043 419 V HN 0.275 nan 8.190 nan 0.000 0.474 420 L N 5.771 127.042 121.223 0.080 0.000 2.679 420 L HA 0.399 4.740 4.340 0.001 0.000 0.238 420 L C 0.465 177.374 176.870 0.065 0.000 1.330 420 L CA -0.471 54.413 54.840 0.074 0.000 0.935 420 L CB 0.401 42.500 42.059 0.066 0.000 1.243 420 L HN 0.709 nan 8.230 nan 0.000 0.484 421 D N -1.012 119.429 120.400 0.069 0.000 2.274 421 D HA 0.003 4.643 4.640 0.001 0.000 0.256 421 D C 0.203 176.537 176.300 0.058 0.000 1.274 421 D CA -0.177 53.858 54.000 0.059 0.000 0.998 421 D CB 0.460 41.295 40.800 0.058 0.000 1.139 421 D HN 0.027 nan 8.370 nan 0.000 0.540 422 N N -0.776 117.953 118.700 0.048 0.000 3.025 422 N HA 0.189 4.929 4.740 0.001 0.000 0.315 422 N C -0.748 174.789 175.510 0.044 0.000 1.511 422 N CA -0.192 52.885 53.050 0.044 0.000 1.097 422 N CB 0.068 38.574 38.487 0.032 0.000 1.395 422 N HN 0.469 nan 8.380 nan 0.000 0.511 423 S N -0.819 114.916 115.700 0.059 0.000 2.811 423 S HA 0.319 4.789 4.470 0.001 0.000 0.311 423 S C 0.466 175.105 174.600 0.066 0.000 1.152 423 S CA -0.704 57.529 58.200 0.053 0.000 0.864 423 S CB 1.667 64.900 63.200 0.056 0.000 1.226 423 S HN 0.154 nan 8.310 nan 0.000 0.541 424 D N -0.074 120.350 120.400 0.041 0.000 2.349 424 D HA 0.091 4.731 4.640 0.001 0.000 0.224 424 D C 0.191 176.542 176.300 0.084 0.000 1.029 424 D CA 0.137 54.142 54.000 0.008 0.000 0.879 424 D CB -0.171 40.600 40.800 -0.048 0.000 0.906 424 D HN 0.230 nan 8.370 nan 0.000 0.528 425 V N 1.170 121.164 119.914 0.133 0.000 2.513 425 V HA 0.419 4.539 4.120 0.001 0.000 0.299 425 V C -0.359 175.854 176.094 0.199 0.000 1.035 425 V CA -0.988 61.418 62.300 0.176 0.000 0.889 425 V CB 2.436 34.340 31.823 0.135 0.000 0.988 425 V HN 0.176 nan 8.190 nan 0.000 0.440 426 L N 5.328 126.679 121.223 0.213 0.000 2.410 426 L HA 0.622 4.962 4.340 0.001 0.000 0.270 426 L C -1.389 175.575 176.870 0.157 0.000 0.983 426 L CA -0.616 54.315 54.840 0.151 0.000 0.822 426 L CB 1.689 43.776 42.059 0.047 0.000 1.285 426 L HN 0.441 nan 8.230 nan 0.000 0.409 427 I N 4.951 125.614 120.570 0.154 0.000 2.307 427 I HA 0.220 4.391 4.170 0.001 0.000 0.289 427 I C -0.761 175.450 176.117 0.156 0.000 1.021 427 I CA -0.331 61.056 61.300 0.144 0.000 1.224 427 I CB 0.732 38.819 38.000 0.145 0.000 1.376 427 I HN 0.497 nan 8.210 nan 0.000 0.470 428 Y N 5.406 125.715 120.300 0.016 0.000 2.331 428 Y HA 0.391 4.941 4.550 0.001 0.000 0.338 428 Y C 0.527 176.456 175.900 0.048 0.000 0.992 428 Y CA -0.433 57.674 58.100 0.012 0.000 1.121 428 Y CB 1.354 39.805 38.460 -0.014 0.000 1.184 428 Y HN 0.563 nan 8.280 nan 0.000 0.469 429 T N 4.955 119.263 114.554 -0.411 0.000 2.907 429 T HA 0.363 4.714 4.350 0.001 0.000 0.298 429 T C 0.635 175.086 174.700 -0.415 0.000 1.017 429 T CA 0.046 61.943 62.100 -0.338 0.000 1.118 429 T CB 0.723 69.407 68.868 -0.306 0.000 0.948 429 T HN 0.937 nan 8.240 nan 0.000 0.531 430 G N 1.644 110.427 108.800 -0.029 0.000 2.684 430 G HA2 0.380 4.341 3.960 0.001 0.000 0.255 430 G HA3 0.380 4.341 3.960 0.001 0.000 0.255 430 G C -0.118 174.644 174.900 -0.230 0.000 1.219 430 G CA -0.668 44.498 45.100 0.111 0.000 0.901 430 G HN 0.815 nan 8.290 nan 0.000 0.548 431 Q N -0.653 119.085 119.800 -0.104 0.000 2.205 431 Q HA 0.638 4.978 4.340 0.001 0.000 0.249 431 Q C 0.244 176.303 176.000 0.100 0.000 0.948 431 Q CA -0.273 55.475 55.803 -0.091 0.000 0.895 431 Q CB 1.631 30.356 28.738 -0.022 0.000 1.249 431 Q HN 1.717 nan 8.270 nan 0.000 0.458 432 G N -0.419 108.501 108.800 0.201 0.000 2.549 432 G HA2 0.207 4.168 3.960 0.001 0.000 0.404 432 G HA3 0.207 4.168 3.960 0.001 0.000 0.404 432 G C 0.442 175.424 174.900 0.136 0.000 1.292 432 G CA -0.001 45.191 45.100 0.154 0.000 0.935 432 G HN 1.802 nan 8.290 nan 0.000 0.512 433 G N -0.785 108.054 108.800 0.066 0.000 2.148 433 G HA2 -0.076 3.884 3.960 0.001 0.000 0.254 433 G HA3 -0.076 3.884 3.960 0.001 0.000 0.254 433 G C 0.556 175.428 174.900 -0.046 0.000 0.981 433 G CA 1.047 46.151 45.100 0.007 0.000 0.670 433 G HN 2.498 nan 8.290 nan 0.000 0.528 434 N N -1.711 116.976 118.700 -0.021 0.000 2.610 434 N HA -0.152 4.588 4.740 0.001 0.000 0.271 434 N C 0.194 175.635 175.510 -0.115 0.000 1.146 434 N CA 1.375 54.386 53.050 -0.064 0.000 0.711 434 N CB -1.033 37.411 38.487 -0.072 0.000 0.883 434 N HN 0.866 nan 8.380 nan 0.000 0.548 444 P HA 0.333 nan 4.420 nan 0.000 0.265 444 P C -0.523 176.719 177.300 -0.098 0.000 1.187 444 P CA 0.029 63.033 63.100 -0.159 0.000 0.766 444 P CB 0.584 32.139 31.700 -0.242 0.000 0.820 445 K N 0.032 120.372 120.400 -0.100 0.000 2.555 445 K HA 0.465 4.786 4.320 0.001 0.000 0.279 445 K C -1.347 175.236 176.600 -0.028 0.000 0.986 445 K CA -1.130 55.135 56.287 -0.038 0.000 0.880 445 K CB 0.820 33.311 32.500 -0.015 0.000 1.474 445 K HN 0.004 nan 8.250 nan 0.000 0.433 446 D N 2.428 122.825 120.400 -0.004 0.000 2.531 446 D HA -0.022 4.618 4.640 0.001 0.000 0.239 446 D C -0.183 176.118 176.300 0.001 0.000 1.144 446 D CA 0.580 54.571 54.000 -0.014 0.000 0.869 446 D CB 0.570 41.364 40.800 -0.010 0.000 1.160 446 D HN 0.340 nan 8.370 nan 0.000 0.484 447 Q N 1.192 120.978 119.800 -0.023 0.000 2.524 447 Q HA 0.158 4.499 4.340 0.001 0.000 0.246 447 Q C -0.158 175.963 176.000 0.201 0.000 1.063 447 Q CA 0.154 56.005 55.803 0.080 0.000 0.945 447 Q CB 0.559 29.357 28.738 0.099 0.000 1.292 447 Q HN 0.277 nan 8.270 nan 0.000 0.518 448 Q N 0.704 120.711 119.800 0.344 0.000 2.372 448 Q HA 0.304 4.644 4.340 0.001 0.000 0.273 448 Q C -1.635 174.523 176.000 0.264 0.000 1.078 448 Q CA -0.603 55.392 55.803 0.319 0.000 0.806 448 Q CB 1.477 30.302 28.738 0.146 0.000 1.332 448 Q HN 0.456 nan 8.270 nan 0.000 0.435 449 L N 4.660 125.981 121.223 0.164 0.000 2.437 449 L HA 0.386 4.726 4.340 0.001 0.000 0.243 449 L C -0.839 175.961 176.870 -0.116 0.000 1.346 449 L CA 0.147 54.905 54.840 -0.137 0.000 1.233 449 L CB -0.538 41.428 42.059 -0.154 0.000 1.436 449 L HN 0.498 nan 8.230 nan 0.000 0.416 450 V N -1.788 118.061 119.914 -0.108 0.000 3.167 450 V HA 0.794 4.914 4.120 0.001 0.000 0.310 450 V C 0.690 176.660 176.094 -0.206 0.000 1.207 450 V CA 0.040 62.268 62.300 -0.121 0.000 1.059 450 V CB 1.325 33.118 31.823 -0.050 0.000 1.079 450 V HN 0.457 nan 8.190 nan 0.000 0.446 451 T N 1.313 115.707 114.554 -0.266 0.000 14.059 451 T HA -0.296 4.054 4.350 0.001 0.000 0.419 451 T C 1.286 175.502 174.700 -0.807 0.000 1.441 451 T CA 2.342 64.145 62.100 -0.495 0.000 2.333 451 T CB -1.946 66.797 68.868 -0.208 0.000 2.762 451 T HN 2.039 nan 8.240 nan 0.000 0.312 452 G N 1.607 110.031 108.800 -0.627 0.000 2.459 452 G HA2 -0.286 3.675 3.960 0.001 0.000 0.217 452 G HA3 -0.286 3.675 3.960 0.001 0.000 0.217 452 G C 1.355 175.999 174.900 -0.427 0.000 1.183 452 G CA 1.599 46.403 45.100 -0.494 0.000 0.776 452 G HN 0.709 nan 8.290 nan 0.000 0.552 453 N N 0.457 118.968 118.700 -0.315 0.000 2.037 453 N HA -0.139 4.602 4.740 0.001 0.000 0.196 453 N C 2.028 177.314 175.510 -0.374 0.000 1.034 453 N CA 1.224 54.100 53.050 -0.291 0.000 0.861 453 N CB -0.754 37.621 38.487 -0.187 0.000 1.039 453 N HN 0.254 nan 8.380 nan 0.000 0.427 454 L N 1.141 122.148 121.223 -0.360 0.000 2.012 454 L HA -0.070 4.270 4.340 0.001 0.000 0.210 454 L C 2.170 178.846 176.870 -0.322 0.000 1.073 454 L CA 1.778 56.422 54.840 -0.327 0.000 0.748 454 L CB -1.275 40.625 42.059 -0.265 0.000 0.891 454 L HN 0.191 nan 8.230 nan 0.000 0.431 455 A N -0.507 122.081 122.820 -0.387 0.000 1.873 455 A HA -0.255 4.066 4.320 0.001 0.000 0.218 455 A C 2.342 179.762 177.584 -0.274 0.000 1.193 455 A CA 2.332 54.186 52.037 -0.304 0.000 0.629 455 A CB -1.079 17.710 19.000 -0.352 0.000 0.826 455 A HN 0.509 nan 8.150 nan 0.000 0.447 456 L N -0.616 120.364 121.223 -0.406 0.000 2.012 456 L HA -0.242 4.098 4.340 0.001 0.000 0.210 456 L C 2.736 179.427 176.870 -0.297 0.000 1.073 456 L CA 2.038 56.581 54.840 -0.494 0.000 0.748 456 L CB -0.427 40.962 42.059 -1.116 0.000 0.891 456 L HN 0.493 nan 8.230 nan 0.000 0.431 457 K N 0.260 120.505 120.400 -0.257 0.000 2.009 457 K HA -0.225 4.095 4.320 0.001 0.000 0.210 457 K C 1.851 178.367 176.600 -0.140 0.000 1.049 457 K CA 1.897 58.050 56.287 -0.224 0.000 0.929 457 K CB -0.136 32.074 32.500 -0.483 0.000 0.714 457 K HN 0.307 nan 8.250 nan 0.000 0.440 458 N N 0.710 119.323 118.700 -0.145 0.000 2.205 458 N HA -0.092 4.649 4.740 0.001 0.000 0.186 458 N C 1.640 177.120 175.510 -0.050 0.000 1.015 458 N CA 1.031 54.031 53.050 -0.083 0.000 0.862 458 N CB -0.337 38.100 38.487 -0.083 0.000 0.986 458 N HN 0.113 nan 8.380 nan 0.000 0.429 459 S N 0.534 116.195 115.700 -0.065 0.000 2.507 459 S HA 0.105 4.576 4.470 0.001 0.000 0.235 459 S C 1.882 176.484 174.600 0.002 0.000 0.988 459 S CA 0.174 58.352 58.200 -0.037 0.000 0.944 459 S CB -0.039 63.124 63.200 -0.063 0.000 0.762 459 S HN 0.293 nan 8.310 nan 0.000 0.526 460 I N 1.759 122.343 120.570 0.023 0.000 2.193 460 I HA -0.166 4.005 4.170 0.001 0.000 0.240 460 I C 2.116 178.265 176.117 0.053 0.000 1.084 460 I CA 0.862 62.202 61.300 0.066 0.000 1.365 460 I CB -0.385 37.686 38.000 0.119 0.000 1.064 460 I HN 0.190 nan 8.210 nan 0.000 0.410 461 N N 1.034 119.758 118.700 0.040 0.000 2.120 461 N HA -0.142 4.599 4.740 0.001 0.000 0.188 461 N C 1.699 177.223 175.510 0.023 0.000 1.024 461 N CA 1.114 54.184 53.050 0.033 0.000 0.852 461 N CB -0.251 38.252 38.487 0.027 0.000 1.003 461 N HN 0.228 nan 8.380 nan 0.000 0.424 462 K N 1.234 121.642 120.400 0.013 0.000 2.362 462 K HA 0.007 4.328 4.320 0.001 0.000 0.200 462 K C 0.169 176.778 176.600 0.014 0.000 1.046 462 K CA 0.239 56.532 56.287 0.009 0.000 0.952 462 K CB 0.012 32.512 32.500 0.001 0.000 0.753 462 K HN 0.298 nan 8.250 nan 0.000 0.466 463 K N 1.835 122.247 120.400 0.020 0.000 3.020 463 K HA -0.171 4.150 4.320 0.001 0.000 0.266 463 K C 0.070 176.682 176.600 0.021 0.000 1.067 463 K CA 0.755 57.057 56.287 0.025 0.000 0.780 463 K CB -1.790 30.724 32.500 0.025 0.000 1.220 463 K HN 0.475 nan 8.250 nan 0.000 0.483 464 N N 0.672 119.381 118.700 0.016 0.000 2.513 464 N HA 0.286 5.026 4.740 0.001 0.000 0.274 464 N C -2.663 172.861 175.510 0.023 0.000 1.189 464 N CA -1.533 51.526 53.050 0.015 0.000 0.975 464 N CB 0.763 39.255 38.487 0.008 0.000 1.157 464 N HN -0.245 nan 8.380 nan 0.000 0.465 465 P HA 0.154 nan 4.420 nan 0.000 0.272 465 P C -0.715 176.613 177.300 0.045 0.000 1.223 465 P CA -0.348 62.779 63.100 0.045 0.000 0.784 465 P CB 0.736 32.466 31.700 0.050 0.000 0.923 466 V N 3.001 122.954 119.914 0.065 0.000 2.623 466 V HA 0.317 4.437 4.120 0.001 0.000 0.304 466 V C 0.311 176.452 176.094 0.078 0.000 1.054 466 V CA -0.773 61.550 62.300 0.038 0.000 0.882 466 V CB 1.800 33.609 31.823 -0.023 0.000 1.002 466 V HN 0.451 nan 8.190 nan 0.000 0.424 467 R N 2.462 123.019 120.500 0.095 0.000 2.590 467 R HA 0.510 4.851 4.340 0.001 0.000 0.274 467 R C -0.866 175.456 176.300 0.036 0.000 1.061 467 R CA -0.176 56.037 56.100 0.189 0.000 1.081 467 R CB 1.052 31.501 30.300 0.248 0.000 0.984 467 R HN 0.479 nan 8.270 nan 0.000 0.448 468 V N 5.441 125.353 119.914 -0.004 0.000 2.407 468 V HA 0.319 4.439 4.120 0.001 0.000 0.291 468 V C -0.567 175.467 176.094 -0.100 0.000 1.018 468 V CA -0.697 61.478 62.300 -0.208 0.000 0.842 468 V CB 1.617 33.121 31.823 -0.532 0.000 0.996 468 V HN 0.514 nan 8.190 nan 0.000 0.426 469 I N 5.315 125.828 120.570 -0.094 0.000 2.362 469 I HA 0.532 4.703 4.170 0.001 0.000 0.289 469 I C 0.180 176.320 176.117 0.039 0.000 0.994 469 I CA -0.159 61.154 61.300 0.021 0.000 1.158 469 I CB 1.433 39.418 38.000 -0.026 0.000 1.315 469 I HN 0.494 nan 8.210 nan 0.000 0.451 470 R N 4.295 124.856 120.500 0.101 0.000 2.474 470 R HA 0.738 5.078 4.340 0.001 0.000 0.295 470 R C -0.054 176.345 176.300 0.165 0.000 0.980 470 R CA -0.610 55.552 56.100 0.103 0.000 0.934 470 R CB 1.404 31.734 30.300 0.051 0.000 1.101 470 R HN 0.824 nan 8.270 nan 0.000 0.469 471 G N 4.154 113.023 108.800 0.115 0.000 2.448 471 G HA2 0.485 4.445 3.960 0.001 0.000 0.285 471 G HA3 0.485 4.445 3.960 0.001 0.000 0.285 471 G C -0.059 174.784 174.900 -0.095 0.000 1.176 471 G CA -0.692 44.365 45.100 -0.072 0.000 0.852 471 G HN 0.704 nan 8.290 nan 0.000 0.530 485 N N 0.558 119.179 118.700 -0.132 0.000 2.210 485 N HA 0.182 4.922 4.740 0.001 0.000 0.203 485 N C -0.917 174.276 175.510 -0.528 0.000 1.175 485 N CA 0.072 52.912 53.050 -0.350 0.000 0.894 485 N CB 0.620 38.811 38.487 -0.493 0.000 1.041 485 N HN 0.341 nan 8.380 nan 0.000 0.506 486 Y N 0.094 120.444 120.300 0.083 0.000 2.457 486 Y HA 0.509 5.059 4.550 0.000 0.000 0.343 486 Y C -0.431 175.593 175.900 0.207 0.000 0.994 486 Y CA -1.570 56.618 58.100 0.146 0.000 1.031 486 Y CB 1.477 40.050 38.460 0.188 0.000 1.246 486 Y HN -0.302 nan 8.280 nan 0.000 0.449 487 V N -0.443 119.665 119.914 0.324 0.000 2.680 487 V HA 0.518 4.638 4.120 0.001 0.000 0.309 487 V C -1.223 175.076 176.094 0.342 0.000 1.052 487 V CA -1.229 61.238 62.300 0.277 0.000 0.908 487 V CB 1.731 33.635 31.823 0.134 0.000 1.001 487 V HN 0.687 nan 8.190 nan 0.000 0.431 488 Y N 2.667 123.125 120.300 0.264 0.000 2.436 488 Y HA 0.375 4.925 4.550 0.001 0.000 0.336 488 Y C 0.977 176.959 175.900 0.137 0.000 1.049 488 Y CA -0.333 57.887 58.100 0.199 0.000 1.294 488 Y CB 1.303 39.905 38.460 0.237 0.000 1.179 488 Y HN 0.909 nan 8.280 nan 0.000 0.520 489 D N 3.272 123.437 120.400 -0.391 0.000 2.367 489 D HA 0.237 4.877 4.640 0.001 0.000 0.207 489 D C 0.845 176.910 176.300 -0.391 0.000 1.034 489 D CA 1.320 55.167 54.000 -0.254 0.000 0.861 489 D CB 0.299 41.066 40.800 -0.055 0.000 0.943 489 D HN 0.959 nan 8.370 nan 0.000 0.515 490 G N -0.021 108.151 108.800 -1.047 0.000 2.384 490 G HA2 -0.113 3.848 3.960 0.001 0.000 0.204 490 G HA3 -0.113 3.848 3.960 0.001 0.000 0.204 490 G C -1.060 173.754 174.900 -0.142 0.000 1.237 490 G CA -0.414 44.317 45.100 -0.615 0.000 1.060 490 G HN 0.155 nan 8.290 nan 0.000 0.514 491 L N -0.145 121.087 121.223 0.015 0.000 2.334 491 L HA 0.803 5.144 4.340 0.001 0.000 0.275 491 L C -0.406 176.517 176.870 0.089 0.000 1.036 491 L CA -0.870 54.045 54.840 0.125 0.000 0.807 491 L CB 1.650 43.759 42.059 0.084 0.000 1.231 491 L HN 0.625 nan 8.230 nan 0.000 0.438 492 Y N 1.384 121.664 120.300 -0.034 0.000 2.553 492 Y HA 0.564 5.115 4.550 0.000 0.000 0.347 492 Y C -0.461 175.429 175.900 -0.017 0.000 1.019 492 Y CA -0.897 57.185 58.100 -0.030 0.000 1.032 492 Y CB 2.231 40.662 38.460 -0.048 0.000 1.284 492 Y HN 0.276 nan 8.280 nan 0.000 0.466 493 L N 2.555 123.858 121.223 0.133 0.000 2.331 493 L HA 0.580 4.921 4.340 0.001 0.000 0.275 493 L C -0.855 176.085 176.870 0.117 0.000 1.022 493 L CA -1.346 53.550 54.840 0.094 0.000 0.812 493 L CB 1.638 43.733 42.059 0.060 0.000 1.257 493 L HN 0.301 nan 8.230 nan 0.000 0.435 494 V N 1.945 121.912 119.914 0.087 0.000 2.408 494 V HA 0.107 4.228 4.120 0.001 0.000 0.267 494 V C 0.798 176.973 176.094 0.134 0.000 1.047 494 V CA -0.159 62.208 62.300 0.112 0.000 0.937 494 V CB 0.889 32.758 31.823 0.077 0.000 0.999 494 V HN 0.827 nan 8.190 nan 0.000 0.472 495 E N 3.312 123.610 120.200 0.163 0.000 2.216 495 E HA 0.089 4.439 4.350 0.001 0.000 0.192 495 E C 0.421 177.135 176.600 0.190 0.000 0.973 495 E CA 0.642 57.135 56.400 0.155 0.000 0.851 495 E CB 0.607 30.395 29.700 0.146 0.000 0.804 495 E HN 0.973 nan 8.360 nan 0.000 0.477 496 E N -1.239 119.112 120.200 0.252 0.000 2.427 496 E HA 0.290 4.641 4.350 0.001 0.000 0.279 496 E C -1.341 175.473 176.600 0.357 0.000 1.120 496 E CA -0.994 55.589 56.400 0.306 0.000 0.869 496 E CB 0.662 30.518 29.700 0.261 0.000 1.393 496 E HN 0.070 nan 8.360 nan 0.000 0.443 497 Y N -1.274 119.087 120.300 0.101 0.000 2.625 497 Y HA 0.871 5.421 4.550 0.001 0.000 0.338 497 Y C -1.756 174.188 175.900 0.072 0.000 1.123 497 Y CA -1.183 56.801 58.100 -0.193 0.000 1.046 497 Y CB 1.493 39.651 38.460 -0.503 0.000 1.299 497 Y HN 0.944 nan 8.280 nan 0.000 0.464 498 W N 0.188 121.269 121.300 -0.365 0.000 3.005 498 W HA 0.734 5.394 4.660 0.001 0.000 0.343 498 W C -2.210 174.239 176.519 -0.117 0.000 1.243 498 W CA -1.273 55.852 57.345 -0.367 0.000 1.186 498 W CB 1.017 30.336 29.460 -0.234 0.000 1.453 498 W HN 0.671 nan 8.180 nan 0.000 0.575 499 E N 1.332 121.629 120.200 0.161 0.000 2.231 499 E HA 0.402 4.752 4.350 0.001 0.000 0.277 499 E C -0.717 175.978 176.600 0.158 0.000 0.999 499 E CA -0.798 55.609 56.400 0.011 0.000 0.827 499 E CB 1.978 31.638 29.700 -0.067 0.000 1.101 499 E HN 0.380 nan 8.360 nan 0.000 0.393 500 E N 0.786 121.008 120.200 0.036 0.000 2.277 500 E HA 0.357 4.707 4.350 0.001 0.000 0.266 500 E C -1.107 175.482 176.600 -0.017 0.000 0.901 500 E CA -0.795 55.651 56.400 0.077 0.000 0.782 500 E CB 2.175 31.949 29.700 0.123 0.000 1.228 500 E HN 0.288 nan 8.360 nan 0.000 0.424 501 T N 1.233 115.771 114.554 -0.025 0.000 2.788 501 T HA 0.395 4.745 4.350 0.001 0.000 0.296 501 T C 0.220 174.839 174.700 -0.135 0.000 1.009 501 T CA -0.778 61.281 62.100 -0.069 0.000 0.949 501 T CB 1.206 70.037 68.868 -0.061 0.000 0.946 501 T HN 0.568 nan 8.240 nan 0.000 0.453 502 G N 1.508 110.152 108.800 -0.261 0.000 2.653 502 G HA2 0.314 4.274 3.960 0.001 0.000 0.265 502 G HA3 0.314 4.274 3.960 0.001 0.000 0.265 502 G C 1.297 175.831 174.900 -0.609 0.000 1.237 502 G CA -0.234 44.561 45.100 -0.508 0.000 0.946 502 G HN 0.692 nan 8.290 nan 0.000 0.522 503 S N -0.199 115.208 115.700 -0.488 0.000 2.359 503 S HA -0.257 4.213 4.470 0.001 0.000 0.224 503 S C 2.005 176.460 174.600 -0.243 0.000 1.035 503 S CA 1.990 60.035 58.200 -0.258 0.000 1.018 503 S CB -0.914 62.221 63.200 -0.108 0.000 0.876 503 S HN 0.822 nan 8.310 nan 0.000 0.448 504 H N 1.360 120.426 119.070 -0.007 0.000 2.460 504 H HA 0.068 4.624 4.556 0.001 0.000 0.297 504 H C 1.845 177.167 175.328 -0.010 0.000 1.103 504 H CA 0.948 56.991 56.048 -0.008 0.000 1.292 504 H CB -0.997 28.760 29.762 -0.008 0.000 1.376 504 H HN 0.696 nan 8.280 nan 0.000 0.531 505 G N 0.468 109.192 108.800 -0.127 0.000 2.179 505 G HA2 -0.198 3.762 3.960 0.001 0.000 0.220 505 G HA3 -0.198 3.762 3.960 0.001 0.000 0.220 505 G C 0.060 174.995 174.900 0.058 0.000 0.990 505 G CA 0.033 45.115 45.100 -0.030 0.000 0.646 505 G HN 0.330 nan 8.290 nan 0.000 0.517 506 K N -0.183 120.385 120.400 0.280 0.000 2.123 506 K HA 0.712 5.032 4.320 0.001 0.000 0.248 506 K C 0.091 176.778 176.600 0.146 0.000 0.969 506 K CA -1.125 55.305 56.287 0.239 0.000 0.882 506 K CB 1.883 34.520 32.500 0.229 0.000 1.080 506 K HN 0.171 nan 8.250 nan 0.000 0.441 507 L N 1.216 122.448 121.223 0.015 0.000 2.397 507 L HA 0.205 4.545 4.340 0.001 0.000 0.271 507 L C -0.748 176.033 176.870 -0.149 0.000 1.148 507 L CA 0.044 54.818 54.840 -0.110 0.000 0.825 507 L CB 0.941 42.873 42.059 -0.212 0.000 1.117 507 L HN 0.242 nan 8.230 nan 0.000 0.456 508 V N 4.167 123.949 119.914 -0.220 0.000 2.841 508 V HA 0.431 4.552 4.120 0.001 0.000 0.310 508 V C -0.668 175.197 176.094 -0.382 0.000 1.090 508 V CA -0.682 61.490 62.300 -0.213 0.000 0.930 508 V CB 1.842 33.652 31.823 -0.021 0.000 1.014 508 V HN 0.435 nan 8.190 nan 0.000 0.425 509 F N 3.011 122.898 119.950 -0.106 0.000 2.397 509 F HA 0.679 5.207 4.527 0.001 0.000 0.331 509 F C 0.502 176.012 175.800 -0.483 0.000 1.090 509 F CA -0.563 57.261 58.000 -0.294 0.000 1.065 509 F CB 1.279 40.130 39.000 -0.250 0.000 1.184 509 F HN 0.146 nan 8.300 nan 0.000 0.499 510 K N 2.978 122.962 120.400 -0.694 0.000 2.443 510 K HA 0.468 4.788 4.320 0.001 0.000 0.252 510 K C -1.617 174.330 176.600 -1.088 0.000 0.933 510 K CA -0.589 55.169 56.287 -0.881 0.000 0.792 510 K CB 2.263 33.971 32.500 -1.319 0.000 1.185 510 K HN 0.402 nan 8.250 nan 0.000 0.425 511 F N 1.232 120.994 119.950 -0.313 0.000 2.467 511 F HA 0.378 4.906 4.527 0.001 0.000 0.336 511 F C 0.661 176.421 175.800 -0.066 0.000 1.123 511 F CA -0.849 57.075 58.000 -0.126 0.000 0.964 511 F CB 1.890 40.888 39.000 -0.003 0.000 1.136 511 F HN 0.177 nan 8.300 nan 0.000 0.447 512 K N 4.460 124.965 120.400 0.175 0.000 2.267 512 K HA 0.608 4.928 4.320 0.001 0.000 0.282 512 K C -1.576 175.156 176.600 0.219 0.000 1.078 512 K CA -0.424 55.996 56.287 0.222 0.000 0.903 512 K CB 0.483 33.169 32.500 0.309 0.000 1.111 512 K HN 0.602 nan 8.250 nan 0.000 0.475 513 L N 4.024 125.368 121.223 0.202 0.000 2.329 513 L HA 0.522 4.862 4.340 0.001 0.000 0.279 513 L C -0.066 176.989 176.870 0.308 0.000 1.014 513 L CA -0.514 54.460 54.840 0.223 0.000 0.814 513 L CB 1.718 43.859 42.059 0.137 0.000 1.257 513 L HN 0.536 nan 8.230 nan 0.000 0.424 514 R N 2.051 122.703 120.500 0.254 0.000 2.562 514 R HA 0.487 4.827 4.340 0.001 0.000 0.298 514 R C -0.440 175.800 176.300 -0.101 0.000 0.961 514 R CA -0.910 55.268 56.100 0.131 0.000 0.881 514 R CB 1.262 31.599 30.300 0.062 0.000 1.159 514 R HN 0.589 nan 8.270 nan 0.000 0.450 515 R N 4.399 124.594 120.500 -0.509 0.000 2.449 515 R HA 0.109 4.450 4.340 0.001 0.000 0.296 515 R C -0.133 175.912 176.300 -0.424 0.000 1.047 515 R CA -0.113 55.368 56.100 -1.032 0.000 1.018 515 R CB 0.315 30.018 30.300 -0.995 0.000 0.962 515 R HN 0.551 nan 8.270 nan 0.000 0.428 516 I N 7.853 128.228 120.570 -0.325 0.000 2.683 516 I HA 0.009 4.180 4.170 0.001 0.000 0.286 516 I C -1.726 174.309 176.117 -0.137 0.000 1.175 516 I CA -1.488 59.719 61.300 -0.155 0.000 1.429 516 I CB 0.571 38.519 38.000 -0.088 0.000 1.371 516 I HN 0.484 nan 8.210 nan 0.000 0.569 517 P HA 0.171 nan 4.420 nan 0.000 0.274 517 P C 0.697 177.966 177.300 -0.052 0.000 1.237 517 P CA 0.119 63.178 63.100 -0.069 0.000 0.793 517 P CB 0.850 32.523 31.700 -0.045 0.000 0.977 518 G N -0.311 108.463 108.800 -0.043 0.000 2.194 518 G HA2 -0.205 3.756 3.960 0.001 0.000 0.236 518 G HA3 -0.205 3.756 3.960 0.001 0.000 0.236 518 G C 0.048 174.933 174.900 -0.025 0.000 0.987 518 G CA -0.306 44.777 45.100 -0.028 0.000 0.635 518 G HN 0.588 nan 8.290 nan 0.000 0.520 519 Q N 0.826 120.602 119.800 -0.040 0.000 2.312 519 Q HA 0.506 4.847 4.340 0.001 0.000 0.236 519 Q C -1.889 174.096 176.000 -0.026 0.000 0.965 519 Q CA -1.585 54.200 55.803 -0.031 0.000 0.894 519 Q CB 0.389 29.095 28.738 -0.053 0.000 1.225 519 Q HN 0.237 nan 8.270 nan 0.000 0.478 520 P HA -0.110 nan 4.420 nan 0.000 0.272 520 P C -1.000 176.290 177.300 -0.016 0.000 1.243 520 P CA 0.041 63.139 63.100 -0.005 0.000 0.803 520 P CB 0.354 32.062 31.700 0.012 0.000 0.974 521 E N -1.555 118.639 120.200 -0.009 0.000 2.207 521 E HA 0.622 4.972 4.350 0.001 0.000 0.270 521 E C -1.047 175.551 176.600 -0.002 0.000 0.927 521 E CA -1.189 55.205 56.400 -0.011 0.000 0.799 521 E CB 0.982 30.677 29.700 -0.008 0.000 1.172 521 E HN 0.273 nan 8.360 nan 0.000 0.404 522 L N 2.448 123.671 121.223 -0.000 0.000 2.264 522 L HA 0.491 4.831 4.340 0.001 0.000 0.289 522 L C -1.616 175.260 176.870 0.011 0.000 1.044 522 L CA -1.571 53.274 54.840 0.008 0.000 0.807 522 L CB -0.585 41.481 42.059 0.011 0.000 1.192 522 L HN 0.637 nan 8.230 nan 0.000 0.425 523 P HA 0.000 nan 4.420 nan 0.000 0.216 523 P CA 0.000 63.105 63.100 0.008 0.000 0.800 523 P CB 0.000 31.703 31.700 0.005 0.000 0.726